Quant m/z Other ID Compound Ret. Index Spectra Kegg PubChem ms5047-1-1 ms5047-1-1 ms5047-1-1 ms5047-1-2 ms5047-1-2 ms5047-1-2 ms5047-1-3 ms5047-1-3 ms5047-1-3 ms5047-2-1 ms5047-2-1 ms5047-2-1 ms5047-2-2 ms5047-2-2 ms5047-2-2 ms5047-2-3 ms5047-2-3 ms5047-2-3 ms5047-3-1 ms5047-3-1 ms5047-3-1 ms5047-3-2 ms5047-3-2 ms5047-3-2 ms5047-3-3 ms5047-3-3 ms5047-3-3 97.9678 180.0636@2.784993 23.01765 19.193022 24.133423 22.300606 22.508717 23.241238 0 23.994833 22.999016 0 23.281416 22.87897 0 21.131899 23.733694 23.97523 21.449432 23.566565 21.53749 21.805214 21.791048 24.18496 23.490664 23.576336 21.81046 21.004326 23.893133 218.0369 97.9678@7.5819573 18.157234 23.92122 0 24.822351 23.498158 22.955837 24.875795 22.809385 0 25.39627 23.229197 0 26.37533 25.351671 21.966494 23.941402 25.20378 0 25.748005 25.82755 25.79264 22.947533 23.36847 23.361614 25.391796 23.918785 19.950583 180.0628 218.0369@2.780992 22.37321 25.571445 24.845089 23.139107 24.201456 24.238626 26.691536 25.475338 22.542486 26.509464 25.029758 22.433632 25.73095 23.756887 23.241268 24.887136 25.430582 22.477547 25.52155 25.3022 25.475958 22.639442 24.184294 24.209904 26.479029 25.591696 23.498672 113.9932 180.0628@2.658993 24.943005 26.059555 25.009478 25.911259 25.846174 25.57822 0 0 24.770697 28.012247 24.885931 24.923103 26.351902 27.136301 25.239536 27.338049 25.575089 24.84492 26.128384 26.354143 26.248339 25.52025 24.86198 24.895304 0 25.481855 25.425379 146.0686 113.9932@5.6729717 23.646753 25.654198 24.354969 24.577686 24.42603 24.36119 25.95916 24.51579 23.727242 25.845388 24.327587 23.755823 25.852726 25.151464 24.010494 24.302158 25.152185 23.702614 25.333843 25.393505 25.364124 23.992023 24.129042 24.195683 24.461403 25.686232 24.049503 218.0369 146.0686@7.06696 19.136524 24.367815 21.962236 23.79386 23.19698 22.875727 24.474936 22.940577 18.329086 23.866982 22.03022 18.366573 24.870169 23.896832 20.585115 22.270807 23.941517 18.905138 24.834103 24.837994 24.863976 21.820786 22.291487 22.309359 25.085703 23.945007 21.284231 147.0524 218.0369@2.7799923 22.372889 25.571445 24.8448 23.683702 24.202244 24.238626 26.76984 25.475851 22.542486 26.509464 25.029758 22.434633 24.787306 25.118746 23.241268 24.88497 25.431845 22.485744 25.52155 25.3022 25.475958 22.639442 24.184294 24.209904 26.483265 25.590033 23.498672 135.0542 147.0524@7.3209567 0 22.97963 0 23.336906 21.644466 20.637104 24.032665 20.841879 0 23.878563 20.261757 0 25.065664 23.61371 0 21.3302 23.84901 0 24.592943 24.686787 24.651917 0 0 0 24.790722 22.65372 0 218.0369 135.0542@3.7189863 22.358854 23.242476 23.097584 23.258295 23.256832 23.221926 24.502657 23.343166 23.247622 24.254726 22.998404 22.907293 23.776514 22.760504 22.725473 21.517748 22.359425 22.212639 23.809938 23.95884 23.941292 22.626797 22.889233 22.933788 23.613089 24.135376 23.089745 146.1048 218.0369@2.6599932 23.041368 24.244686 22.912426 24.414478 24.313429 24.029732 0 0 22.892822 26.591803 25.029758 23.003025 24.787174 25.485115 21.264935 24.882275 25.431845 22.820515 24.862473 25.104187 25.006113 23.766317 23.196466 23.217556 26.480633 24.519068 23.659283 174.1108 146.1048@8.9309435 15.61629 22.309992 18.177576 22.518894 20.96818 20.350758 23.081944 20.397081 15.178002 23.783285 19.833055 15.663446 24.13298 22.819408 18.26152 20.580618 22.975113 16.732552 24.160343 24.264402 24.21907 19.395407 19.806408 19.803226 23.765617 22.242956 18.299377 129.0424 174.1108@8.653945 17.702436 22.744402 19.967367 22.258202 21.487894 21.09765 23.814188 21.132198 17.349697 23.69385 20.586273 17.592258 23.634613 22.56031 19.342646 21.109346 22.722343 18.391897 23.40804 23.47963 23.44981 20.167324 20.525719 20.545671 23.759197 22.721056 19.517424 249.9674 129.0424@6.066968 18.63701 21.58692 20.12848 21.180552 20.683336 20.424065 21.682293 20.53346 18.569002 21.753246 20.601011 19.081514 22.780481 22.673668 20.215412 21.530357 23.165031 19.927677 23.578266 23.569744 23.686354 20.051325 20.491991 20.501133 23.365486 22.248781 20.225203 326.1691 249.9674@5.6799717 20.68297 23.318394 21.81097 22.127739 21.98756 21.880325 23.747175 22.044905 20.844326 23.55307 21.784298 20.972755 23.766756 22.932474 21.42122 21.802614 22.907436 20.986624 23.356848 23.430752 23.388817 21.362766 21.652077 21.708122 23.83636 23.499588 21.513725 90.0336 326.1691@8.8719425 0 21.572058 0 15.57483 14.612409 14.103288 23.600208 15.061202 0 23.780085 14.653797 0 21.870136 20.366009 0 14.398677 17.095829 0 17.182793 17.870667 17.641495 13.657877 13.737142 13.646784 23.255741 22.345863 0 119.058 90.0336@2.7859926 20.931215 0 21.144432 19.402332 19.488564 20.245556 0 20.871376 20.73672 0 20.133173 20.52589 0 21.057549 20.75053 19.666214 21.634253 20.703611 21.180225 21.512608 21.412098 21.22253 20.602562 20.60413 21.571894 17.936644 20.901516 226.0686 119.058@6.625962 19.027664 22.428453 0 22.821943 22.266367 21.938076 0 22.063667 0 21.947943 0 0 21.759838 23.492516 0 0 21.96131 0 21.621937 22.37407 21.922348 21.167881 0 0 21.46412 22.235006 0 105.0432 226.0686@2.784993 22.502958 18.216078 23.573942 21.884129 21.924465 22.68476 18.600363 23.42085 22.466764 18.27423 23.179998 22.412739 17.987253 17.458527 23.181904 23.581787 17.860275 23.011587 18.647852 18.75802 18.563036 23.53713 22.995007 22.974031 18.54056 18.252508 23.35108 317.9554 105.0432@6.7119627 18.114204 21.901375 20.358494 21.500357 20.931515 21.1968 21.325691 21.281822 17.487581 21.153765 20.483002 17.657919 23.408936 22.097702 19.66036 21.093554 22.42362 18.626957 23.353626 23.501553 23.42281 20.275364 20.610435 20.617088 23.560768 21.88951 20.046385 131.0575 317.9554@5.6799717 20.032639 22.7933 21.213223 21.636436 21.439093 21.273136 23.437975 21.478243 20.135311 23.224897 21.207575 20.268864 23.341906 22.494543 20.82468 21.274471 22.494356 20.332188 23.064117 23.15012 23.089975 20.795343 21.161674 21.13704 23.421757 22.98787 21.00552 385.9434 131.0575@6.784962 16.733599 21.771917 18.934376 20.620747 19.96476 19.589113 20.926128 19.680578 16.281767 18.996302 18.824091 16.35332 21.319347 19.786137 17.868364 19.430431 20.053883 17.22691 21.017227 21.140394 21.152782 18.38052 18.735292 18.671562 23.078724 21.203411 18.258705 119.0583 385.9434@5.6819725 19.18431 22.299944 20.509869 21.003738 20.779886 20.663515 23.029491 20.830643 19.432709 22.825 20.534536 19.494682 22.868711 21.898445 20.033354 20.567915 21.90048 19.542934 22.555677 22.641619 22.58936 20.032242 20.35137 20.35596 22.930346 22.438555 20.217077 453.931 119.0583@6.6369634 19.027664 22.941608 21.407528 22.82199 22.266367 21.938017 0 22.063667 18.383898 0 21.585058 18.578724 22.821157 23.492397 20.592213 21.953669 23.062134 19.33637 22.919619 22.756758 22.885618 21.167765 21.62923 21.630314 23.485638 22.104925 20.856827 113.993 453.931@5.6829715 18.758707 22.095524 20.12895 20.674774 20.449434 20.265188 22.913225 20.52713 19.00069 22.696573 20.184341 19.104546 22.759325 21.672045 19.685762 20.191633 21.69774 19.094397 22.438763 22.517282 22.480362 19.648785 20.016241 20.037222 22.82899 22.261969 19.798826 521.9188 113.993@6.029969 18.474855 0 18.005508 17.575886 16.813845 17.972525 25.378607 16.503065 18.067387 22.572527 18.18428 18.43789 20.527037 19.362951 17.3136 18.390156 20.120405 17.481728 19.969658 20.038462 20.03069 17.792715 17.693521 18.26186 21.752748 22.90702 17.166409 181.9795 521.9188@5.6819725 18.35446 21.791113 19.704039 20.288305 20.031593 19.86639 22.652548 20.096111 18.499027 22.432186 19.770166 18.69009 22.511202 21.342888 19.254747 19.7854 21.36257 18.638111 22.168856 22.271128 22.22511 19.201885 19.585438 19.64635 22.579212 22.000902 19.432163 193.0733 181.9795@5.6799717 20.007675 22.38499 20.978086 21.250486 21.114729 21.034256 22.67237 21.17271 20.183792 22.606216 20.957617 20.253136 22.738626 21.978104 20.622545 20.963945 21.975946 20.245815 22.293423 22.359999 22.296448 20.593946 20.820559 20.842958 22.79396 22.558813 20.70337 589.9059 Phenylacetylglycine C05598 14.28251 12.597588 14.777974 15.765234 15.905575 15.8801565 0 15.151532 15.578048 20.616983 22.426006 22.474516 20.113623 21.171572 22.148178 20.369207 20.648117 21.617817 20.55047 20.72246 20.756777 21.742384 22.160734 22.23216 16.565414 16.715439 18.949331 105.0434 589.9059@5.6799717 18.03525 21.564945 19.411036 19.994596 19.716307 19.551447 22.487207 19.79724 18.173096 22.223011 19.457008 18.31725 22.274017 21.008156 18.87198 19.43651 21.047861 18.28011 21.920076 21.996067 21.96302 18.842495 19.189949 19.258184 22.338146 21.695475 18.97276 226.0685 105.0434@6.722962 18.137516 21.793396 20.365597 20.841806 19.940306 21.20437 19.260225 21.276024 17.513557 21.165838 20.490643 17.690897 23.41114 22.103765 19.664982 21.099487 22.428305 18.6407 23.357307 23.504988 23.42695 20.282795 20.618416 20.622997 22.584505 21.8966 20.052483 308.1579 226.0685@2.6939929 22.170185 18.227377 23.57186 17.578484 15.704767 16.384953 0 13.738092 21.776636 18.257084 23.177979 21.350973 17.878134 17.795696 23.18385 23.582052 17.851469 23.011587 18.50392 18.613728 18.544966 23.536598 22.994875 22.979462 18.524345 18.258331 23.348965 117.0792 308.1579@9.511936 0 19.411581 0 14.990768 0 0 20.545177 0 0 19.969997 0 0 0 20.223701 16.04689 0 18.366117 0 14.005536 11.846665 0 0 0 0 22.540512 21.67885 0 299.1211 117.0792@6.237967 16.594704 21.107857 18.36029 19.183601 18.799337 18.527843 21.29395 18.868488 16.678764 20.929306 18.435072 16.796736 21.98944 20.486795 17.61896 18.495333 20.704111 16.945398 21.80608 21.931015 21.909845 17.800426 18.212624 18.307886 22.205908 20.834982 17.829573 657.8928 299.1211@6.636962 0 21.108671 14.437362 15.319461 14.778231 14.694794 20.008163 15.696043 0 20.510273 15.253847 0 20.68877 19.670782 13.762589 14.889837 17.795862 0 16.615486 19.171673 18.41421 14.526805 14.578431 14.352734 20.778936 21.671534 14.638662 159.9849 657.8928@5.6819725 17.192032 20.64154 18.419014 19.06082 18.75309 18.533358 21.571014 18.791374 17.317616 21.311808 18.461931 17.36363 21.355545 20.081465 17.87695 18.435007 20.116676 17.347052 21.028812 21.140217 21.076551 17.851694 18.237 18.245617 21.441309 20.761215 18.065826 129.9666 159.9849@7.211958 17.818365 20.744244 18.52025 19.943867 19.367014 19.095388 21.132067 19.293655 16.282455 21.113478 19.037481 16.818533 21.146976 20.995457 18.445202 19.556023 21.064949 18.137096 21.493757 21.56229 21.533579 18.571812 18.938032 18.959345 21.327143 21.19401 18.204777 206.0207 129.9666@5.770971 18.942022 20.659698 19.929138 20.287085 20.135286 20.041735 21.331371 20.166914 19.35739 21.10681 19.983368 19.297346 21.034933 20.468903 19.52996 19.586641 20.3947 19.09377 21.647072 21.713266 21.678335 19.442019 19.758968 19.78858 21.220201 20.532063 19.688557 232.0668 206.0207@1.980996 17.81712 19.685045 18.616703 20.721928 20.713638 20.714027 21.420588 20.331112 20.844965 20.009167 19.326654 19.204296 21.445848 20.202833 20.306738 18.367355 19.997204 19.102741 21.530954 21.721449 21.612118 20.404022 20.072668 20.784063 21.635971 21.429932 20.582624 187.0451 232.0668@6.7109623 16.7919 21.181625 19.241995 20.731873 20.216726 19.997995 19.280247 19.964983 15.918304 18.531816 19.19041 15.925857 21.604317 20.479053 18.476816 19.693964 20.66043 17.363922 21.143423 21.3442 21.254887 19.131563 19.403713 19.393913 21.7401 20.176533 18.934893 260.8461 187.0451@6.627963 17.606007 17.7243 18.036839 17.529415 17.68193 17.969774 21.626389 18.06913 17.315697 21.762388 18.490776 17.634415 17.630466 17.836618 17.982103 17.977526 18.764458 17.626337 18.970345 17.409714 17.392897 18.080795 18.12213 18.11086 16.523485 18.207539 17.96667 314.1924 260.8461@7.566955 0 20.098522 0 21.507303 20.488081 19.935411 18.594805 19.737293 0 18.7052 20.109503 0 19.027485 21.375677 18.416336 20.743315 21.259766 0 21.397701 21.376774 21.343628 19.866491 20.280539 20.325472 20.24026 17.66521 0 131.0942 314.1924@8.874943 0 20.044157 0 20.022682 18.582516 17.70835 21.28661 17.74751 0 20.549606 16.618557 0 18.62046 19.518227 13.329516 17.926464 19.582306 0 20.025568 19.8103 19.926455 15.896285 16.640753 16.712353 21.465734 20.512653 0 197.9309 131.0942@5.9809685 18.281324 20.86184 19.584015 20.018377 19.878895 19.723814 21.654264 19.955795 18.872942 21.268108 19.530432 18.79052 20.956102 20.34461 18.998682 18.990206 20.137543 18.260675 21.211866 21.302887 21.280354 18.840187 19.34111 19.414413 21.361261 20.565077 19.217567 326.1328 197.9309@7.548955 0 19.063452 0 20.09539 18.669239 17.99385 19.798525 17.758333 0 20.318384 0 0 21.710394 20.761284 0 19.297047 20.565659 0 21.131063 21.187952 21.14476 18.097658 18.638403 18.67107 20.643538 18.984734 0 101.9417 326.1328@7.1123447 0 19.105856 0 13.022541 11.997886 0 20.72816 13.13587 0 20.91218 0 0 18.25507 17.459743 12.391781 13.312033 14.888697 0 14.208843 15.894959 14.386536 0 0 0 18.313196 20.093214 13.402612 133.037 101.9417@6.2429657 0 0 0 20.355331 0 21.512724 0 0 0 0 0 17.950117 0 18.267363 19.622581 0 0 19.035006 20.15537 20.107435 20.058098 20.2601 0 17.591845 21.266117 21.116348 0 180.0658 133.037@8.868943 0 20.028118 0 20.621496 0 0 0 16.326588 0 18.362183 0 0 23.967505 21.376623 0 0 21.418728 0 22.77929 22.7775 21.536543 0 0 0 18.436106 19.393068 0 725.8801 180.0658@6.8139615 0 21.304834 15.601132 16.372932 16.299639 16.317625 20.820353 16.208633 14.65262 0 14.472944 0 0 19.458466 0 0 18.197317 0 0 18.416311 0 0 0 0 21.695272 21.24109 15.4863 285.1055 725.8801@5.6829715 16.690626 20.157629 17.90411 18.484953 18.18592 18.025383 21.15304 18.286139 16.817259 20.893713 17.893723 16.936684 21.009766 19.653854 17.408646 17.953827 19.70026 16.95523 20.632542 20.756395 20.708136 17.408686 17.728 17.785938 21.103046 20.368685 17.611235 131.0943 285.1055@6.7609644 0 20.104488 13.68683 14.98935 0 14.166006 18.000782 15.184992 0 17.229324 14.250002 0 19.095806 16.881603 0 0 15.483815 0 13.578491 16.091042 15.011839 13.784942 0 13.460328 0 0 14.205793 214.0555 131.0943@6.045969 18.23557 20.658922 19.20203 19.57705 19.387642 19.27844 20.977594 19.505165 18.466951 20.522533 18.98485 18.2926 20.458586 19.908375 18.573261 18.454865 19.695097 17.879068 20.66266 20.644777 20.63195 18.45868 18.80909 18.905422 20.981325 20.330593 18.610538 314.1203 214.0555@7.07496 17.252684 18.563606 17.867695 16.6592 15.945031 16.013453 21.249355 17.865866 16.75477 20.984013 17.787476 16.73648 17.94362 18.011353 17.627348 17.732538 16.512972 17.078348 17.636732 17.900967 17.81325 17.720238 16.237844 17.721327 18.576488 18.71141 17.908861 271.0446 314.1203@7.07196 16.023516 20.6285 19.42447 20.195618 19.930603 19.84218 21.132608 19.89517 14.544482 20.6393 19.44277 14.77185 20.561066 20.272284 18.227037 19.556562 20.256924 15.685488 20.329067 20.3744 20.332798 19.33871 19.557543 19.59586 20.50508 19.695518 18.985731 214.092 271.0446@6.046969 12.858563 18.88653 14.543334 14.922306 14.742994 14.445856 19.752317 15.180997 14.079818 19.310741 15.179521 13.724728 18.783766 17.743408 13.632427 0 15.626621 0 14.362629 16.60409 16.142645 14.727814 14.325094 14.301568 18.308027 18.853477 14.8223715 232.9384 214.092@8.935943 15.749268 19.055231 17.436907 19.147978 18.713356 18.525002 21.074205 18.514517 15.567629 19.820791 18.23999 15.6071 18.543839 18.805485 17.577961 18.574575 18.890104 16.581202 18.947227 18.966347 18.956549 18.136927 18.26185 18.285898 20.266468 20.399002 17.611673 155.0689 232.9384@7.6359496 0 19.975235 0 20.03028 19.559929 19.17673 18.97758 19.172592 0 19.974344 19.649792 0 0 17.494576 19.596407 20.00209 21.083035 0 0 20.702538 0 19.479998 19.565697 19.504602 18.721685 19.418058 18.19954 240.0665 155.0689@9.646936 0 23.21349 18.472239 22.095697 0 0 25.613264 0 0 25.123869 0 0 25.207674 23.49879 0 0 23.527042 0 24.558844 24.725912 24.661352 0 0 0 25.243727 0 0 135.9015 240.0665@1.092999 20.859917 17.094244 17.417696 17.139711 17.628767 17.537733 19.537828 17.605473 17.725958 17.730907 17.367176 17.309406 19.317162 17.253376 17.37948 17.739035 16.819778 17.05208 18.585293 15.155174 15.287315 19.668766 17.486261 17.435768 19.402569 16.902328 17.379217 195.9121 135.9015@2.0299957 20.064957 20.004078 19.247211 19.954023 20.310099 20.235281 20.854717 20.229284 20.259418 19.689026 19.514881 19.46212 20.710222 20.290754 19.961178 19.895014 20.00936 19.954838 20.62215 20.484379 20.25913 20.108036 19.49894 19.547338 21.11483 20.598192 19.148014 149.0505 195.9121@7.6479545 15.522428 17.171011 17.641691 19.078148 18.434992 17.51338 14.955287 18.192133 0 16.06512 17.839117 0 0 0 17.746107 18.64218 0 16.174574 0 0 0 17.602684 18.106834 17.575932 15.042899 15.938845 17.8588 298.0538 149.0505@6.0549684 17.49839 20.314964 18.815256 19.314558 19.11541 18.98153 20.609375 19.260525 17.935574 20.22128 18.821518 17.938717 20.512333 19.690666 18.252424 18.149693 19.450674 17.619675 20.679037 20.746439 20.735176 18.245487 18.663881 18.67357 20.978277 20.251043 18.432905 181.073 298.0538@1.1019988 20.740551 17.197351 17.32447 16.87624 17.270687 17.1957 19.059307 17.359406 17.591063 17.789425 17.389463 17.352707 19.103613 17.395744 17.051538 17.602495 17.11808 17.25176 16.849943 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12.960726 0 15.712043 14.161447 12.854868 299.9588 129.042@7.388957 0 0 0 18.252388 16.560602 15.583877 0 15.676729 0 14.67871 15.006852 0 0 18.556168 0 16.0639 18.834152 0 19.497469 0 0 0 14.611197 14.3265 0 17.957878 0 491.168 299.9588@2.3579946 15.893184 15.786117 0 15.146291 15.008822 15.102139 14.303567 15.3662195 15.831505 15.235491 16.029396 16.036474 14.926204 15.6052475 15.879344 0 15.687458 0 14.202966 0 13.946175 15.777769 15.685761 15.587924 13.876326 14.540734 15.411776 178.0459 491.168@6.062964 0 14.286486 12.687376 13.917092 13.307913 12.977995 0 13.453527 0 11.5377035 12.837234 11.596655 14.769889 13.896711 12.360574 11.958916 12.91849 11.717676 14.441453 15.016547 14.456098 12.581906 12.770664 12.998239 15.369495 14.049678 12.377481 305.0592 178.0459@1.6209975:2 14.874454 18.55724 16.048615 16.32043 15.57418 14.849013 17.867893 0 14.249781 17.200956 16.701847 16.536581 0 17.022856 16.156973 16.032326 17.10979 16.431334 0 0 17.019255 14.984374 14.208615 15.721847 16.815044 0 0 258.9813 305.0592@6.6349635 0 14.22739 13.418906 14.828136 14.581965 14.277506 0 14.405076 0 0 13.907079 0 14.386468 14.844264 0 14.386873 15.191406 0 15.372389 15.173522 15.291099 13.609756 13.695555 13.799687 14.658044 13.80665 0 243.9689 258.9813@7.7389526 0 14.373749 14.785758 15.132299 14.684858 14.640527 0 14.647628 0 0 15.453014 0 0 0 14.571989 13.537339 0 0 0 0 0 14.694956 14.112602 13.922213 0 0 14.695989 578.0953 243.9689@2.0789957 14.617065 14.626107 14.807153 14.751962 13.045247 14.735132 14.346652 14.036517 14.332876 0 16.259726 15.1577015 0 0 15.039862 14.860263 13.433585 15.151215 0 0 0 15.031528 14.184797 12.583083 0 13.732486 0 359.0918 578.0953@1.0599989 15.553299 12.320236 13.087959 12.640923 12.601074 12.634584 13.241686 13.367687 13.294909 12.349558 12.961268 13.0911045 13.538431 13.364271 13.355902 0 12.556266 12.816184 12.779103 0 0 14.753478 13.228669 13.15782 13.556866 12.392317 13.085472 453.0032 359.0918@6.708962 0 14.1472845 12.220379 14.755827 14.118698 13.612523 12.421802 13.551948 0 0 12.42259 0 15.124807 14.259376 0 13.413231 14.883837 0 15.55456 15.636738 15.554529 12.076816 12.752171 12.273795 15.300889 0 0 123.9825 453.0032@5.846973 0 14.038576 12.965424 12.910456 12.992585 12.951284 15.480916 12.732803 12.580729 15.027992 12.594791 12.225509 15.344504 12.568906 0 0 12.668442 12.257977 13.816683 14.268981 14.251925 12.28569 12.893111 12.766944 15.500842 14.610563 13.011578 664.0654 123.9825@5.9869695 13.37096 14.848721 14.553989 14.567302 15.015284 15.258971 14.543514 14.691362 14.001233 14.1962185 14.8120775 13.588246 12.551949 14.877189 14.460009 14.531687 13.782384 13.168202 14.184488 14.690326 14.91317 14.651949 14.892069 14.4690695 14.533876 12.770664 13.739254 234.028 664.0654@6.2389684 0 14.690926 12.61999 13.124768 12.7929945 12.703903 14.959776 12.716605 0 14.078235 0 0 15.400746 13.137632 0 12.317978 13.807555 0 14.007291 14.09762 14.06078 0 0 0 14.688687 0 11.631177 193.918 234.028@6.0699697 14.961721 14.002551 15.448761 15.417622 15.549634 15.537886 0 15.628873 15.222681 0 15.189786 14.968532 0 0 15.062974 13.187661 14.143702 14.690926 0 0 12.881496 15.137632 15.269894 15.122261 0 0 15.248224 250.0661 193.918@7.6359496 0 15.541793 15.246407 16.600668 15.399945 15.791875 12.704121 15.389498 0 0 15.443818 0 0 0 16.335112 16.112257 0 0 0 0 0 0 15.747432 14.479401 14.261212 14.007114 15.6459675 568.1198 250.0661@2.5769932 12.112113 0 0 13.328815 13.34596 13.275397 14.175159 13.023062 14.715748 0 0 12.539159 0 13.19998 12.1325 0 0 12.755513 14.800193 15.029804 15.068779 0 0 12.966325 15.120035 14.93286 13.25015 331.0494 568.1198@6.6899676 0 14.0394335 0 14.456804 13.810169 13.541218 0 13.547497 0 0 12.819381 0 0 14.46786 0 13.48306 14.967856 0 0 0 0 11.937006 12.995237 13.002287 14.037547 0 0 211.9382 331.0494@7.284956 0 13.464673 0 13.932492 0 0 13.696316 0 0 0 0 0 15.51813 14.283449 0 0 14.786474 0 15.25956 15.326429 15.134106 0 0 0 15.159556 12.413363 0 476.0402 211.9382@7.0609593 13.430191 0 12.766115 15.778899 13.192909 12.1062355 0 13.860505 13.979871 0 0 13.2488165 14.908768 0 0 12.200592 15.853748 14.271754 15.5069275 15.105171 0 0 13.061877 13.273212 0 0 12.44061 338.0637 476.0402@5.716969 0 15.160461 13.79604 14.140111 13.81348 13.683213 15.4739275 14.080818 12.619074 15.147563 13.5676 12.3899 14.961043 14.649368 12.840187 12.514221 14.342422 0 15.266347 15.295266 15.2454405 12.669328 13.252813 13.350801 15.251186 15.325868 13.272631 196.0287 338.0637@7.3199577 0 0 0 17.343178 0 0 0 0 0 0 0 0 0 17.379826 0 0 17.51943 0 17.827517 17.786102 17.769302 0 0 0 0 0 0 402.138 196.0287@1.9529974 0 0 0 14.041403 14.074559 14.030236 15.01031 0 13.8412695 14.264149 0 0 14.640866 13.6983795 0 0 0 0 15.177964 14.858272 15.073598 0 0 0 15.35628 15.0105715 14.293183 202.9639 402.138@6.0389686 0 14.687376 13.254291 13.234069 0 13.153552 15.361841 13.333295 12.644757 14.956195 12.986376 12.588715 15.290054 13.873059 12.622738 12.867085 13.932584 12.366322 14.215913 14.267372 0 12.739147 12.968126 12.858175 14.938983 14.426199 12.751125 471.0324 202.9639@7.6089544 0 14.913545 0 14.708168 14.4015465 14.3330145 14.217276 14.349903 0 15.939051 13.869884 0 0 14.43352 14.181307 13.926575 0 0 0 0 0 14.370212 14.2705145 14.56653 13.503826 14.291458 12.590821 1057.172 471.0324@5.9839697 13.861766 15.809819 14.506679 14.697673 14.618213 14.607561 15.062974 14.763368 14.259449 14.88522 14.454363 14.036002 17.329096 14.893586 14.147125 14.166084 15.062974 13.751544 15.719656 15.662863 15.691989 14.232046 14.368711 14.463397 16.812466 17.211784 14.489911 188.9481 1057.172@5.6889715 0 13.642729 0 12.430714 0 0 15.45552 0 0 15.017635 0 0 15.27932 13.067099 0 0 13.165378 0 14.676728 14.862685 14.876421 0 0 0 15.464865 14.001233 0 1279.1221 188.9481@0.98299915 14.027733 13.973069 14.980854 14.745569 14.627078 14.494418 14.417721 13.300352 14.685735 14.868196 14.575303 14.237808 14.236538 14.281931 14.314938 14.174613 12.909706 14.195141 13.938845 14.3442955 17.168526 14.402146 14.231071 14.7409935 12.627306 15.128719 14.122747 118.0266 1279.1221@5.6799717 12.78136 14.011751 12.871135 12.741677 12.849992 12.725792 15.537309 0 12.613329 14.990414 12.738303 13.137952 15.413992 13.36167 0 12.950738 13.63753 12.754052 14.90919 15.080609 14.977236 12.820777 12.950557 12.751125 15.613243 14.204494 12.651949 145.0354 Methyl oxalate C10900 14.67849 16.335773 15.422393 15.8043585 15.7378025 15.764873 16.204094 15.643518 15.059133 20.163565 18.848288 18.595333 20.479109 19.877039 19.218609 18.880783 20.190569 19.372747 17.356571 17.381052 17.434889 16.134907 16.507656 16.582083 17.361969 17.099152 16.126362 216.0708 145.0354@1.9559965 11.426788 14.521723 13.223097 15.448341 15.249705 15.270733 0 14.95506 14.888743 15.511413 14.219849 14.119509 15.536035 14.656481 14.372184 12.237508 14.549845 13.157505 15.93735 0 0 14.306916 14.807204 14.862444 16.050528 15.983729 15.127913 751.2069 216.0708@6.0419726 15.301389 0 16.681143 14.355006 14.043711 16.747091 0 16.74252 15.6351795 0 14.104107 15.375549 12.013323 12.696097 16.29885 13.683213 13.9839735 14.944025 14.0479765 13.995325 14.09127 14.824412 16.523623 13.893302 11.839598 0 16.544966 845.1716 751.2069@6.6059656 0 14.386266 0 14.945765 14.056891 13.374224 0 13.004747 0 0 0 0 15.241649 14.176641 0 0 15.07598 0 15.617439 15.649817 15.6227665 0 11.733439 11.93627 15.221171 0 0 200.9877 845.1716@5.9829693 0 14.067771 12.563911 13.032046 12.944162 12.398209 11.787494 12.988685 0 12.029977 12.391244 0 15.6862545 13.226111 11.726644 11.5807295 13.311891 0 14.521785 14.496729 14.588364 0 12.002462 11.889124 14.966685 15.006326 12.103944 159.9466 200.9877@0.89299953 11.924442 15.595461 0 15.241164 0 15.735767 15.691389 13.909143 16.163826 15.218146 0 14.6804695 0 11.307201 0 14.559974 15.657961 15.397005 15.507298 0 0 12.928703 12.501837 16.145433 15.619016 0 0 199.9652 159.9466@7.567958 0 0 0 14.57554 0 0 0 0 0 0 0 0 0 15.151967 0 0 15.273468 0 0 14.867665 15.245923 0 0 0 0 0 12.821176 305.0228 199.9652@2.1079955 0 17.487352 15.476272 16.59667 17.037054 17.215609 16.315592 16.071505 17.354826 16.716526 15.702389 17.532265 17.00055 16.38085 17.465958 15.772675 16.34459 17.446009 16.707777 16.535807 17.07029 16.422327 16.303656 17.441671 17.20309 17.153345 16.078526 221.1542 305.0228@6.8049655 12.814983 16.071651 15.2475195 16.585285 16.107319 15.812403 0 15.944071 0 0 15.226939 0 14.872194 14.76098 14.554469 15.806902 15.7125 13.7243 15.4561615 15.231558 15.365537 14.862105 15.279574 15.384042 16.60322 15.320907 14.698325 138.9985 221.1542@1.0749991 14.641375 12.137631 13.369733 14.753844 14.635378 14.790705 13.271463 14.088539 14.0426 11.456868 13.330637 13.293759 12.559137 13.111299 13.473832 11.332596 13.030496 13.431368 0 0 0 13.404211 13.173677 13.172115 13.777255 12.675296 13.639792 487.8837 138.9985@1.973996 0 14.787239 0 15.355076 0 15.354009 15.286486 15.193988 15.275798 14.901904 14.191753 14.115774 15.1759 15.13615 15.042472 13.9153185 0 14.272484 15.050997 15.487778 15.418676 14.743782 15.394865 15.341379 15.402879 14.938477 15.423182 211.9381 487.8837@0.9179992 14.190982 14.909425 14.399746 14.459752 14.393659 14.212952 15.347067 14.386064 0 15.476778 14.736297 14.47288 15.394998 15.080651 14.534121 0 14.932631 14.53928 15.357792 15.549152 15.575036 14.100416 14.179676 14.10787 15.386537 15.200937 14.31111 499.2377 211.9381@4.394982 0 0 0 17.06366 13.167575 0 0 0 0 12.296343 0 15.814032 0 14.749347 0 0 16.015198 0 0 0 0 16.542728 16.207586 16.044756 0 0 11.324743 220.8521 499.2377@1.110999 13.9501915 14.535519 14.595433 14.845833 14.987663 15.009435 13.2388525 14.62873 14.987753 14.009129 14.881831 15.0399475 13.1163435 14.649313 14.767461 13.76124 14.594266 14.7689085 0 0 11.389093 14.389967 14.835854 14.867617 12.623881 14.209148 14.6905985 258.8261 220.8521@1.1729987 0 14.321506 14.923839 16.348642 14.148318 14.869401 17.13746 14.243695 15.0647 14.15173 15.2221155 15.706684 15.673917 14.885792 15.433683 15.073681 15.594179 14.301782 16.22502 15.754626 16.093603 15.352009 15.713761 15.486929 16.12408 15.4886875 16.116365 653.802 258.8261@1.4269983 0 14.013411 14.655308 14.249854 0 14.100744 0 13.763938 14.237209 0 14.940773 15.812754 0 15.666058 14.438857 0 0 15.896002 0 0 0 15.14418 16.013126 15.852041 0 16.710833 13.415742 202.9637 653.802@5.793967 0 14.459367 12.164593 12.1661625 0 0 15.20812 0 0 14.860263 0 11.620219 15.248001 14.044223 0 0 13.973966 0 13.657207 13.932953 13.322351 11.986909 11.940313 11.920726 15.4697695 14.471802 0 256.8874 202.9637@6.562962 12.524297 0 14.495356 15.2423935 15.1216955 14.799584 0 14.574357 0 0 0 12.620679 13.287279 0 14.86317 0 0 12.959278 14.608313 14.517485 15.015241 14.815133 14.997135 0 14.658379 0 14.154106 205.938 256.8874@7.5149555 0 14.710268 16.27578 14.93935 16.02176 15.688988 0 15.864332 0 0 15.346998 0 0 14.472944 13.5235615 15.703363 14.309477 0 14.186347 13.246444 14.146091 13.520373 15.275798 15.216822 0 0 13.487715 137.8985 205.938@0.9179995 14.42692 14.917046 14.124525 14.677884 14.482241 14.219319 15.008909 14.1506195 14.277432 15.557793 14.592223 14.561288 15.285474 14.751282 14.055282 0 15.064112 14.204494 15.224529 15.332596 15.115532 13.906327 14.212952 0 15.030192 14.786015 0 376.2823 137.8985@7.654954 0 16.725992 14.328324 15.868727 15.665892 15.489064 0 15.539067 0 18.322725 15.826723 0 17.856243 17.141857 15.363725 15.858151 0 0 16.264389 0 16.349419 15.514775 15.708384 15.58464 17.26951 0 14.60322 126.0315 376.2823@1.1219988 13.04593 14.554648 14.899073 15.093459 15.067183 15.071924 13.241089 15.285185 15.227014 14.053502 15.203846 15.303602 12.783203 15.033725 15.250187 13.413099 14.826499 15.1025505 0 0 12.189515 14.531381 15.185959 15.2223425 12.654636 14.83116 15.230621 400.9202 126.0315@2.7839923 15.426003 0 15.0871315 13.898318 13.797864 14.339363 0 15.424133 15.145375 0 14.955468 15.045887 0 0 15.223889 15.3971405 0 15.0426855 0 0 0 15.595724 14.924255 14.613329 0 0 15.4121065 198.037 400.9202@0.91599876 0 11.782179 12.122181 12.659103 12.938845 12.746094 0 12.392854 0 0 11.996473 12.268249 0 11.715961 11.854089 0 11.890644 0 13.556985 13.739464 13.906985 13.753113 14.188744 14.132179 13.759889 14.825654 15.307806 1188.8076 198.037@6.607964 0 15.34329 14.924535 15.450535 15.721794 15.281568 19.222176 15.441809 0 15.502769 15.14434 0 15.628616 14.93935 0 15.330496 15.455712 0 15.701225 15.762616 15.766632 0 16.492855 16.42098 0 0 0 236.9603 1188.8076@5.683972 0 13.857883 0 12.483313 11.75238 0 15.531412 0 11.84117 15.026264 12.641375 0 15.375549 13.347483 12.354525 12.528698 13.153076 0 14.803526 14.818583 14.704282 11.976206 11.474213 12.585197 15.465789 13.9839735 0 738.3889 236.9603@7.5159607 0 0 14.957283 14.746934 15.822646 15.487149 0 15.434042 0 0 15.528546 0 0 13.807054 14.291315 15.632115 14.11252 0 0 0 13.74966 15.35018 14.543454 15.273139 0 0 15.044864 318.8384 738.3889@5.6469746 0 13.254143 11.491853 12.277578 11.60548 11.774375 14.344643 12.139551 12.311181 14.764508 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12.05833 12.735556 0 0 402.0172 468.3224@1.226999 0 0 11.723234 12.009129 11.960002 12.135389 0 12.2697115 12.35011 0 12.257977 12.504819 0 12.185185 12.235117 0 11.80655 12.08912 0 0 0 0 12.113743 12.23392 0 0 12.340406 154.9986 402.0172@1.0539992 0 11.459432 12.394196 12.385593 12.531137 12.637077 0 12.263856 12.746514 0 12.604321 12.335669 0 0 0 11.556985 12.23062 12.462247 0 0 0 11.355351 12.056299 12.332597 0 0 12.525031 1182.2883 154.9986@1.0109993 0 12.657319 0 12.63753 12.531625 0 0 0 0 0 0 0 12.192601 0 0 0 0 12.365775 0 0 11.696533 0 0 0 0 0 0 158.0937 1182.2883@7.056959 0 0 0 11.73767 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.416533 11.959277 12.393122 0 0 0 0 0 0 651.9199 158.0937@1.1899992 0 0 11.365229 12.052228 12.224606 12.125736 0 11.43567 12.28829 0 0 11.796446 0 11.9675865 11.48432 0 0 0 0 0 0 0 11.437753 11.74231 0 0 11.689562 870.4669 651.9199@0.8149992 0 0 12.5068035 12.047806 12.264149 0 16.940004 0 0 16.829004 0 14.555548 12.253256 12.4607115 0 0 0 0 0 14.637926 0 11.802516 14.502025 12.21947 0 0 12.605248 1490.4719 870.4669@6.0089674 0 13.071797 0 11.886077 11.469642 0 13.077817 12.008429 0 14.825903 13.316706 12.860699 15.814982 13.436972 12.565578 12.3958025 15.026092 11.682995 14.449664 14.223323 14.509898 12.341797 12.705632 12.635038 15.210253 15.064112 12.701956 998.5308 1490.4719@7.0319567 0 12.793604 0 11.68036 0 0 0 0 0 0 0 0 12.671099 0 0 0 11.635718 0 12.095727 12.406736 12.1649065 0 0 0 12.153552 0 0 1058.1411 998.5308@1.017999 0 11.779719 12.002462 12.528943 12.494606 12.488342 0 12.299209 12.402212 11.295196 12.209148 11.625253 0 12.660219 12.351491 0 11.903882 11.733015 0 0 0 11.511258 12.082149 12.1557665 0 12.127671 12.257388 914.4925 1058.1411@7.323957 0 14.3284645 0 14.465502 0 0 13.737776 0 0 0 0 0 0 14.913263 0 0 14.609295 0 14.454363 14.582201 14.512371 0 0 0 0 12.270003 0 202.9123 914.4925@6.003966:2 0 0 0 11.650154 0 11.3089075 0 0 0 14.17055 13.324884 12.617927 14.795532 13.967136 12.653516 12.156083 13.975669 11.337622 14.8913555 15.024447 15.005186 12.370959 12.726431 12.50928 14.533999 14.612235 12.420224 809.5828 202.9123@0.92099965 0 12.686938 12.626165 12.361396 12.332315 11.929997 12.950738 12.16302 12.19414 13.333574 0 12.091105 13.134586 12.306631 0 12.429929 0 12.314866 12.687595 12.84235 12.873444 0 0 12.373681 0 12.8589525 11.970825 418.9917 809.5828@1.1069988 11.70779 11.974415 12.165221 12.3208 12.114393 11.9837055 0 12.47472 12.050189 0 12.606174 11.979068 0 12.419434 12.140191 0 11.905763 12.122181 0 0 0 12.381002 12.169298 12.133142 0 11.33818 12.429667 935.1777 418.9917@7.346963 0 0 0 11.622968 12.757599 0 0 12.825157 0 14.169376 12.7893305 0 0 0 0 13.373409 0 0 0 0 0 0 0 0 0 0 0 347.0172 935.1777@6.6779666 0 0 0 11.886458 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.360847 12.2473345 0 0 0 0 0 0 870.4678 347.0172@6.7919645 0 0 0 13.245256 0 11.970825 0 0 0 0 0 0 0 0 0 0 12.336507 0 0 0 0 0 0 0 13.641601 0 0 996.5316 870.4678@6.0089684 0 13.071797 0 11.886077 11.469642 0 13.077817 12.008429 0 14.825903 13.316706 12.860699 15.814982 13.436972 12.565578 12.3958025 15.026092 0 12.570092 12.813781 14.509898 12.341797 12.705632 12.635038 12.755305 15.064112 12.701956 408.1951 996.5316@1.017999 0 11.835261 11.781359 12.420486 12.38721 12.43202 0 12.28077 12.255618 11.375583 12.190443 11.703471 0 12.481799 12.059345 0 11.919608 11.833285 0 0 0 11.365775 12.189515 11.937373 0 12.167731 12.407533 1005.6186 408.1951@0.9589991 0 0 12.107544 12.550987 12.443462 12.475733 0 11.916626 0 0 12.040632 0 0 0 12.178042 0 0 0 0 0 0 0 12.208539 11.948732 0 0 0 890.1548 1005.6186@5.7789683 11.845098 0 11.832098 12.179909 11.764043 0 0 11.949098 11.817783 0 12.025832 11.986554 0 0 12.022714 11.917373 0 11.527966 12.309477 12.429406 12.240494 12.131536 11.6289015 11.970825 0 0 11.974415 332.0439 890.1548@6.667966 0 0 0 12.2425785 0 0 0 0 0 0 0 0 12.4663315 0 0 0 12.124444 0 0 0 0 0 0 0 0 0 0 846.5462 332.0439@5.990969 0 0 13.100334 13.163807 13.24362 13.162234 0 13.11032 0 0 12.949827 12.038576 0 0 0 12.2300205 0 11.738937 0 0 0 0 12.6126375 11.833285 0 0 12.801709 579.9711 846.5462@2.1309962 0 0 11.705632 11.87229 11.760304 11.863411 0 12.095397 12.357277 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 776.0391 579.9711@6.8069615 0 0 11.976923 11.95964 12.315716 12.241983 0 12.21128 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.51027 1021.5932 776.0391@5.855977 0 0 0 12.028597 11.909143 11.816584 11.379378 11.891024 0 0 0 0 11.776022 0 0 0 0 0 0 0 0 0 0 0 11.846273 0 11.446567 841.4981 1021.5932@5.77297 0 0 0 11.819381 12.206404 11.997179 0 11.6510515 11.882643 0 11.492354 11.889124 0 0 11.497354 0 0 11.950556 12.098362 12.001408 12.301782 11.8997345 11.58684 11.862637 0 0 11.745254 826.4412 841.4981@1.1129982 0 0 0 11.629812 11.928148 12.038919 0 0 0 0 0 0 0 0 12.191059 0 0 11.937373 0 0 0 0 12.040975 0 0 0 0 334.0989 826.4412@5.713969 0 12.984241 0 11.521601 0 11.473199 13.61402 11.772727 0 14.788004 12.999647 12.448632 14.892733 14.106808 12.61494 12.588481 14.122424 11.961088 12.831307 15.185727 15.129928 11.736825 12.729833 12.540855 15.081942 14.76927 12.704985 308.1197 Penicillin G C05551 0 0 0 0 0 0 0 0 0 21.357534 19.595951 17.528446 25.048595 23.317163 18.47225 20.021208 23.975262 17.827795 24.809887 24.837717 24.85775 17.960363 18.707998 18.731472 17.741941 16.802542 14.054265 90.0332 C15 H20 N2 O3 S 0 0 0 0 0 0 0 0 0 24.830957 22.640324 22.694967 23.494846 23.009464 22.369902 19.472597 22.307138 21.412003 23.596628 23.848621 23.823362 21.735573 22.557493 22.620567 19.767378 19.774397 17.232693 188.0482 90.0332@3.1809895 0 0 0 0 0 0 0 0 0 0 0 25.305004 0 25.240702 25.768402 0 25.36497 25.611065 0 0 0 0 24.588999 24.665277 0 0 0 627.2724 188.0482@2.692993 0 0 0 0 0 0 0 0 0 0 0 0 0 18.600157 0 0 18.69832 0 15.11606 19.117598 18.100636 0 0 0 21.151724 0 0 308.1195 627.2724@9.993934 0 0 0 0 0 0 0 0 0 24.704515 0 0 25.32293 24.176958 0 0 0 0 24.822512 24.954348 24.811087 0 0 0 0 0 0 216.0395 C15 H20 N2 O3 S null 3.8569865 0 0 0 0 0 0 0 0 0 23.85199 21.77927 21.793634 23.065014 22.238447 21.434025 19.224298 21.467213 20.56291 22.647804 23.147474 22.998629 20.673183 21.264566 21.346241 19.000193 19.656328 17.288586 290.1087 216.0395@4.542981 0 19.263681 0 0 0 0 0 0 0 22.566967 18.196918 16.542881 17.985441 19.955433 16.935648 0 16.962105 0 19.852942 20.502018 20.757793 17.143034 18.287527 14.80519 0 0 0 180.9158 C15 H18 N2 O2 S 0 0 0 0 0 0 0 0 0 22.658134 20.344198 19.009033 23.682795 22.414658 19.655352 20.578615 22.652967 19.230335 23.243793 23.332264 23.30243 19.335535 19.806435 19.851728 19.308542 18.360783 15.701631 310.1379 180.9158@3.6859875 0 0 0 0 0 0 16.944906 0 0 22.31623 0 0 20.395658 0 0 0 0 0 0 0 0 0 0 0 23.152445 23.516123 0 244.0914 310.1379@9.6399355 0 23.21745 0 0 0 0 25.581104 0 0 25.14076 0 0 25.234228 23.466064 0 0 23.537605 0 24.570528 24.741941 24.678843 0 0 0 25.256868 24.52093 0 188.0486 244.0914@3.8099864 0 16.760408 0 0 0 0 17.743631 0 0 22.518988 17.16532 14.578431 20.199959 20.948105 14.174848 0 20.04288 0 19.170822 20.327402 19.886108 14.037718 15.358616 14.993071 16.653643 18.37298 0 90.0332 F-Honaucin A 0 0 0 0 0 0 0 0 0 20.613684 0 0 21.202595 22.318558 0 0 21.597258 0 23.265797 22.343634 22.720392 22.176989 22.819044 22.880669 20.047714 21.134321 22.46325 216.0396 90.0332@3.5049882 0 20.786104 0 0 0 0 0 0 0 16.74662 0 0 20.1421 0 0 0 0 0 23.905998 23.747868 23.866734 24.102488 0 0 0 18.546719 24.12666 260.1002 216.0396@7.7639523 0 21.27917 0 0 0 0 21.026775 0 0 22.774319 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0265 C6 H12 N8 O4 0 0 0 0 0 0 0 0 0 0 0 0 22.694277 21.362648 0 20.014673 21.328238 17.401606 21.89741 22.099672 22.013418 19.482653 19.834679 19.881525 22.300781 19.849447 19.15143 216.0395 Glutaconic acid C02214 0 0 0 0 0 0 0 0 0 22.590319 21.034573 20.83139 22.667387 21.890087 21.109669 20.551964 21.94715 21.031769 19.448784 19.578947 19.567585 17.733002 18.057611 17.61779 0 0 15.122544 346.0933 216.0395@7.277957 0 20.807915 0 0 0 14.385593 20.895195 0 0 19.446049 0 0 19.80693 19.336233 0 0 15.5223055 0 14.13683 15.937788 14.745359 13.682446 14.147443 0 20.734047 21.30959 13.591873 188.0482 Oryzalin C18877 0 0 0 0 0 0 0 0 0 22.011309 16.909706 16.847412 19.95384 19.34771 16.644955 14.406671 18.24396 15.831852 19.677458 19.995058 19.881641 16.02823 16.867857 17.078672 17.047901 16.879189 0 270.0946 188.0482@3.067991 0 0 0 0 0 0 0 0 0 17.249233 23.28498 22.801361 16.090403 0 23.718813 23.273373 0 23.314709 18.81496 18.529282 18.514645 0 0 0 0 0 0 232.9384 270.0946@3.1909902 0 0 0 0 0 0 0 0 0 0 0 16.760212 0 22.380384 0 0 22.053375 17.739939 0 0 0 0 16.61389 16.942183 0 0 0 256.8289 232.9384@3.517988 19.67884 0 19.24522 0 22.328695 0 18.829536 19.68291 0 0 0 0 0 0 0 0 0 0 19.068424 0 0 0 0 0 17.838608 17.45167 0 258.8261 256.8289@4.3059826 0 0 0 0 0 0 0 0 0 18.754786 0 0 20.48575 21.56522 0 0 0 0 21.658724 22.20623 22.245188 0 0 0 0 0 0 200.9761 258.8261@4.1359844 0 0 0 0 0 0 15.989816 0 0 0 0 0 0 21.95006 0 0 0 0 22.112785 0 21.829544 0 0 0 0 0 0 366.0768 200.9761@5.464974 0 0 0 0 0 0 18.296635 0 0 21.76037 0 0 18.236187 0 0 0 0 0 17.723715 17.898932 17.705423 0 0 0 16.436516 16.75752 0 645.2823 C11 H11 O14 0 0 0 0 0 0 0 0 0 21.642231 0 0 0 20.933321 19.666525 0 20.91583 19.400356 0 0 0 0 0 0 0 0 0 368.1134 645.2823@9.972932 0 0 0 0 0 0 0 0 0 21.035933 0 0 22.483397 21.21115 0 0 0 0 20.762045 22.025917 21.954277 0 0 0 0 0 0 356.0803 368.1134@3.7099874 0 20.206663 0 0 0 0 21.20077 0 0 21.441517 0 0 19.982132 19.971342 0 0 17.445799 0 0 18.773905 0 0 0 0 21.845127 20.463469 0 686.2091 C16 H14 N5 O3 S 0 0 0 0 0 0 0 0 0 21.073704 17.238499 16.286575 18.894545 18.132017 16.746174 17.341866 18.308392 16.415031 18.51031 18.55315 18.529202 16.494886 16.895504 16.864525 15.832667 15.101196 12.776022 346.0933 686.2091@6.7899623 0 0 0 0 0 0 0 0 0 15.112276 13.820977 0 20.801643 19.039698 0 14.010529 19.768599 0 21.160936 21.091387 21.159632 0 12.691307 12.437753 0 0 0 135.9011 346.0933@3.847986 0 0 0 0 0 0 0 0 0 21.073378 17.578623 17.52022 20.356674 19.146769 17.137972 14.950237 18.42096 16.006086 19.547892 20.080717 19.765331 16.216253 17.175695 17.402311 16.609669 17.118038 0 86.0383 135.9011@3.378989 0 21.573528 0 0 19.578384 0 0 18.99843 0 0 0 0 0 0 0 0 0 0 19.211363 19.57697 16.000397 0 0 0 19.991144 15.954719 0 299.1214 C4 H6 O2 0 0 16.907606 0 0 0 0 0 0 21.171408 19.46805 19.392519 21.16799 20.407774 19.675787 19.019909 20.483166 19.490765 18.081186 18.207634 18.165064 15.490976 16.118233 16.162647 17.655851 17.511196 14.274451 308.1169 299.1214@6.8179607 0 19.271284 0 0 0 0 17.523125 0 0 16.668526 0 0 18.768227 15.918234 0 0 14.648975 0 0 15.772341 14.737827 0 0 0 18.869413 20.951874 0 178.919 308.1169@6.2949667 0 0 0 0 0 0 0 0 0 0 0 19.591314 0 16.787252 19.839706 18.976358 16.122545 19.358698 18.708336 0 16.6099 19.461123 19.270475 19.269096 0 0 16.68457 226.0679 178.919@3.5989878 0 0 0 0 0 0 21.114353 0 0 23.104301 0 0 17.9245 0 0 0 0 0 22.261995 0 0 0 0 0 24.937672 17.863527 0 736.3356 226.0679@3.1779904 0 0 0 0 0 0 0 0 0 0 0 0 0 23.0996 0 0 22.649973 0 0 0 0 0 0 0 0 0 0 308.1198 736.3356@9.935933 0 0 0 0 0 0 0 0 0 21.156244 0 0 21.4866 19.729126 0 0 0 0 21.027493 21.19 21.136978 0 0 0 0 0 0 232.9384 C15 H20 N2 O3 S null 6.7759624 0 0 0 0 0 0 0 0 0 17.883879 14.645939 0 18.937963 18.760674 0 15.690817 16.947397 0 18.91848 18.896227 17.176369 13.204112 14.135148 13.957192 14.257535 0 0 278.0809 232.9384@2.8009927 18.857513 0 18.900621 0 18.596237 18.507833 0 0 18.863264 0 19.599863 17.03921 0 0 20.542027 20.40073 0 21.380793 0 0 0 19.977514 19.097393 18.1478 0 0 19.896738 101.9417 C15 H10 N4 O2 0 0 0 0 0 0 0 0 0 18.256485 0 0 18.79802 0 0 0 0 0 20.888704 21.07087 21.014063 0 0 16.557196 16.261524 20.229113 16.397173 226.0681 101.9417@0.9889984 0 16.153551 0 0 19.802101 16.81511 0 15.468242 0 0 18.14989 17.536339 16.252869 18.638779 16.156637 15.544481 17.41007 17.686535 17.191233 17.094934 16.336193 18.692476 19.148142 15.468624 17.957441 17.256798 17.896114 308.1572 226.0681@3.6269877 0 23.374464 0 0 0 0 0 0 0 0 0 11.920726 0 0 0 0 0 0 17.221172 20.681845 0 0 0 0 0 17.269602 0 175.9616 308.1572@9.914933 0 0 0 0 0 0 0 0 0 21.632116 0 0 21.300848 20.954363 0 0 0 0 16.501387 14.666335 15.9262495 0 0 0 0 0 0 488.1836 175.9616@7.7229533 13.069786 16.20245 16.195219 0 16.156834 16.181812 0 16.942514 0 0 16.319338 0 0 0 16.308037 16.532537 0 16.673779 0 0 0 16.859802 16.186443 16.772726 0 0 16.526148 240.0871 Sericetin Diacetate 0 0 0 0 0 0 0 0 0 22.195969 16.86635 14.351214 20.25452 20.668344 14.887696 0 19.783144 0 19.151583 20.073751 19.6283 0 14.790705 14.769889 17.329245 17.047018 0 334.0988 240.0871@2.786992 20.154272 0 21.420265 0 18.50777 0 0 0 22.017284 0 19.637873 19.48818 0 0 19.445364 18.982555 0 18.360662 0 0 0 20.145048 19.683065 19.582773 0 0 18.909914 226.0684 Penicillin G null 3.8519862 C05551 0 0 0 0 0 0 0 0 0 20.379559 17.100283 17.101072 20.142399 18.502998 17.243462 16.050423 18.51471 17.116009 18.423841 18.985039 18.736784 16.019613 16.562586 16.603336 15.771154 15.470214 13.057146 88.0177 226.0684@6.004973 0 16.407997 0 0 0 0 20.04203 0 0 19.661104 0 0 18.415056 0 0 0 0 0 0 0 0 0 0 0 0 15.637785 0 239.1001 C6 H2 N 0 0 0 0 0 0 0 0 0 17.811369 18.409328 17.686916 18.343624 19.405262 17.919603 17.550177 18.798706 17.452562 20.65765 20.400026 20.550127 19.204874 19.473799 19.556496 15.665835 18.892038 18.79558 381.0995 C6 H15 N4 O6 0 0 0 0 0 0 0 0 0 0 15.58643 13.735133 20.532183 17.651016 14.441841 15.692915 18.039776 14.111869 19.379953 19.838633 19.65218 14.735186 15.165378 15.192331 16.12513 0 0 188.0486 381.0995@5.461973 0 0 0 0 0 0 0 0 0 20.329754 0 0 15.716524 0 0 0 0 0 14.152046 14.234669 14.168281 0 0 0 0 12.468879 0 226.0684 188.0486@3.743987 0 0 0 0 0 0 0 0 0 19.822905 18.989405 18.625319 21.75813 20.121874 0 0 0 0 20.208046 20.176538 19.838161 20.424082 0 0 17.622353 21.051058 0 334.0989 226.0684@8.6259365 0 16.549482 0 0 0 0 19.766336 0 0 15.335461 0 0 16.987198 17.036484 12.773139 0 0 0 0 13.20197 0 0 0 0 19.660246 20.179688 0 278.0808 Penicillin G null 7.4699564 C05551 0 0 0 0 0 0 0 0 0 19.015764 16.380207 14.351699 20.0429 18.465582 15.576602 16.95692 18.980434 15.041146 19.508703 19.576612 19.503159 15.483784 15.843896 15.98773 15.658016 14.666835 0 173.9644 278.0808@2.783991 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.0366 173.9644@5.571973 15.703417 0 0 0 0 0 20.050543 17.709743 0 18.345596 0 0 19.136976 18.277586 0 0 0 0 0 18.434881 15.855671 0 0 0 18.951473 0 0 184.0218 218.0366@7.428956 0 18.967678 0 0 0 0 17.685099 0 0 19.743559 0 0 18.040333 16.829784 0 0 0 0 0 13.779719 0 0 0 0 19.858526 19.796062 0 258.8261 C5 H4 N4 O4 0 0 0 0 0 0 0 0 0 20.220055 17.866827 17.473444 20.178331 18.449112 17.600826 17.565065 18.724075 17.444958 19.068514 19.0645 19.101114 17.328455 17.733809 17.758764 19.225075 18.65115 17.320633 695.2593 258.8261@4.5069814 0 23.43316 0 0 0 0 0 0 0 0 0 0 0 18.183743 0 0 0 0 17.286234 20.383469 18.612736 0 0 0 0 0 0 232.938 695.2593@9.999933 0 0 0 0 0 0 0 0 0 18.987095 0 0 12.688031 21.204355 0 0 0 0 21.432732 21.450117 21.433744 0 0 0 0 0 0 270.0948 C5 H3 N3 O2 S3 0 0 0 0 0 0 19.438251 0 0 18.825384 14.882787 15.106768 19.088884 17.51456 16.971588 15.725126 16.49634 16.621164 21.299704 20.52052 16.208958 16.290955 15.899617 15.524878 17.660295 17.642828 0 527.1735 270.0948@4.9819775 0 0 0 0 0 0 0 0 0 0 0 0 19.838263 19.670832 0 0 21.95849 0 20.811459 19.981485 20.451008 0 0 0 17.367815 17.004429 0 244.9747 C28 H31 O8 S 0 0 0 0 0 0 0 0 0 20.354483 16.806927 16.742887 16.267426 16.633718 16.578049 15.415247 16.245646 16.108362 17.600166 17.660448 17.673384 16.29473 16.68073 16.671293 11.799281 13.55291 12.544723 218.0368 C6 H3 N3 O6 S 0 0 0 0 0 0 0 0 0 21.015463 0 0 21.018995 19.975521 21.610424 14.331267 0 22.49791 18.543055 15.854065 18.610765 19.304722 17.15067 0 16.108585 17.600239 13.352458 434.0246 218.0368@7.1819587 0 19.178953 0 0 0 0 19.710228 0 0 18.033724 0 0 18.013226 17.740948 0 0 14.032821 0 0 14.960861 0 0 0 0 18.235697 17.385677 0 354.175 C32 H4 N O2 0 0 0 0 0 0 0 0 0 12.676398 15.64979 0 19.81348 19.142431 13.798168 15.885791 19.664251 12.436712 20.030651 19.92586 20.018198 12.479527 14.04772 14.154106 0 0 0 183.0391 354.175@8.5989485 0 18.47273 0 0 0 0 20.064342 0 0 19.453316 0 0 16.593946 16.991167 0 0 13.826052 0 0 14.35968 14.026956 0 0 0 19.616953 18.856955 0 227.0714 C5 H5 N5 O3 0 0 0 0 0 0 0 0 0 18.415993 17.296415 17.471674 17.654007 18.163399 17.392561 14.516007 17.68913 16.23779 18.67344 18.76666 18.657314 16.82574 17.397976 17.704166 0 15.731663 14.811375 244.0338 227.0714@2.788994 19.68984 14.760564 19.920874 0 18.330053 19.009224 15.213522 0 19.500292 13.56248 19.518164 19.231207 14.869257 0 19.497238 19.858276 0 19.322176 0 0 0 19.777676 19.24116 19.190842 15.117683 0 19.703129 255.0943 244.0338@3.5969877 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22.511593 0 16.631916 0 0 16.980396 0 16.108585 20.582352 13.352458 101.9417 255.0943@6.825961 0 17.894823 0 0 0 0 19.810513 0 0 18.740654 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0 0 0 0 0 0 0 18.63795 0 0 18.450056 16.585138 0 0 15.4998455 0 0 13.060189 12.2697115 0 0 0 15.623053 0 0 209.9413 336.1645@11.116931 0 16.33804 0 0 0 0 16.977001 0 0 17.685858 0 0 18.938244 17.209196 0 0 15.842252 0 0 0 0 0 0 0 19.131817 18.445831 0 472.0875 209.9413@7.670955 15.522152 18.693027 16.989119 0 18.90615 19.031815 15.181308 19.192854 15.2858 15.938936 19.304504 15.991213 0 0 18.978527 19.311811 0 18.176197 0 0 0 18.69363 19.013504 18.654737 18.164907 16.603584 18.357012 956.9791 472.0875@3.6829875 0 0 0 0 0 0 14.223549 0 0 15.5235615 0 0 14.453335 0 0 0 0 0 0 17.131937 0 0 0 0 14.7859125 13.52882 0 72.0242 956.9791@0.98799926 0 0 15.656117 0 14.9421015 0 0 15.263196 17.22802 15.856766 16.28753 0 15.289515 0 0 0 0 0 15.322033 17.37793 17.11247 16.023169 15.316565 15.244066 0 0 0 105.0433 72.0242@2.783994 19.49632 0 19.630623 0 18.113314 18.758295 0 0 19.282675 0 19.18176 19.002216 0 0 19.056505 19.700834 0 19.076677 0 0 0 19.521223 19.001802 19.002497 0 12.717247 19.214739 285.1059 105.0433@9.06794 0 0 0 0 0 0 19.002874 0 0 0 0 0 17.074017 0 0 0 0 0 0 0 0 0 0 0 17.5013 18.26708 0 299.1209 285.1059@9.073942 0 0 0 0 0 0 18.772503 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16.960114 17.468845 0 216.8837 299.1209@8.7469425 0 17.946928 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16.969364 16.591581 0 0 0 18.29671 0 0 159.9849 216.8837@7.2319574 0 19.192078 0 0 0 0 18.826706 0 0 18.495378 0 0 17.958694 17.43233 0 0 0 0 0 14.285475 0 0 0 0 17.879446 0 0 734.1437 159.9849@7.5689526 0 0 0 0 0 0 17.010693 0 0 17.787832 0 0 17.454685 0 0 0 0 0 15.882332 18.107803 17.664968 0 0 0 17.24956 15.500314 0 243.0585 C36 H26 N6 O10 S 0 0 0 0 0 0 0 0 0 18.227367 15.855939 14.383772 16.536308 16.522781 15.235042 16.12129 16.658993 14.893633 15.009785 16.542141 16.505035 15.04106 15.419894 15.506029 13.249113 0 0 251.1649 243.0585@2.7929919 18.74575 0 18.077614 0 0 17.07296 0 17.154778 18.268826 0 17.146358 18.054695 0 0 17.582281 17.830008 0 17.8227 0 0 0 18.052256 17.5101 17.556805 0 0 17.941616 222.0188 251.1649@8.864943 0 16.942274 0 0 0 0 17.857964 12.9311075 0 17.334124 0 0 19.045343 16.540203 0 13.600726 16.350542 0 14.251039 13.677059 14.50426 0 0 0 18.073874 18.324942 0 198.0304 222.0188@3.9529855 0 0 0 0 0 0 0 0 0 0 18.098911 17.675179 0 14.260993 19.282267 18.798914 0 18.58927 0 0 0 18.714146 18.773783 18.66056 0 14.263123 18.533102 312.051 198.0304@1.4539981 0 0 0 0 0 0 16.324198 0 0 0 0 0 17.225197 16.10783 0 0 0 0 0 0 0 0 0 0 18.375422 17.840378 0 326.1324 312.051@4.9969783 0 0 0 0 0 0 0 0 0 0 0 0 18.784353 0 0 0 0 0 0 0 0 0 0 0 15.794974 16.65213 0 73.9531 326.1324@9.154939 0 0 0 0 0 0 19.586538 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18.707575 0 373.1374 73.9531@3.3139892 0 16.920853 0 0 0 0 18.260506 0 0 0 0 0 18.544584 0 0 0 0 0 0 0 18.336933 0 0 0 0 17.383055 0 143.9795 Prochlorperazine C07403 0 0 0 0 0 0 0 0 0 14.751805 17.686255 15.797332 14.149668 18.050348 16.886053 16.177887 17.203491 15.367654 0 0 0 16.129705 16.470453 16.5924 0 0 14.178198 274.0271 143.9795@2.4779935 17.93072 0 18.01827 0 0 18.195108 12.713387 0 17.026524 0 0 0 0 0 18.281128 16.643982 0 0 0 0 0 16.644068 16.28115 17.184788 0 0 15.256614 284.0385 274.0271@3.350989 0 0 0 0 0 0 0 0 0 0 19.170391 18.779198 0 18.947588 19.14516 19.214167 19.046532 19.073364 0 0 0 18.09516 18.27124 18.482447 0 0 17.95476 677.1536 284.0385@2.8239915 18.47767 0 17.643011 0 18.171947 17.822104 0 0 18.175589 0 18.170195 17.75998 0 0 18.227509 18.474102 0 18.054064 0 0 0 17.098053 17.631567 17.974382 0 0 18.562103 642.2191 C35 H15 N15 O2 0 0 0 0 0 0 0 0 0 13.818682 17.95798 18.067997 17.184856 17.916685 18.056562 15.667057 18.281763 17.787361 18.077389 17.732372 17.990646 17.780598 18.089565 18.12127 14.151016 13.874981 0 690.1805 642.2191@6.786963 0 0 0 0 0 0 0 0 0 0 12.340406 0 17.936293 16.397558 0 12.332597 16.839338 0 18.039358 17.017113 18.066488 0 0 0 0 0 0 144.0416 C32 H32 N7 O7 S2 0 0 0 0 0 0 0 0 0 18.070692 15.279973 13.3724575 18.06372 16.938948 14.402411 15.44343 17.403704 13.790756 17.927929 17.869238 17.99594 13.771901 14.479781 14.587132 11.905388 0 0 140.0327 144.0416@2.7839935 18.997755 0 19.094034 0 17.54593 18.255901 0 0 18.725225 0 18.729086 18.538477 0 0 18.760979 19.020702 0 18.532085 0 0 0 19.04316 18.52568 18.481287 0 0 18.799952 242.0361 C4 H4 N4 O2 0 0 0 0 0 0 0 0 0 18.60714 16.634897 16.14416 18.580786 17.703444 16.341623 16.438435 17.704336 16.105602 17.666307 17.737043 17.676239 15.665919 16.123697 16.181211 18.410984 17.655132 16.275524 374.0695 242.0361@3.816986 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18.379238 0 0 0 0 0 0 0 0 0 0 0 258.8262 374.0695@3.18699 0 0 0 0 0 0 0 0 0 0 0 14.705902 0 0 0 0 0 15.737776 0 0 0 0 15.763056 15.964657 0 0 0 463.0639 258.8262@2.9609914 14.754104 0 0 0 0 0 0 0 0 0 17.170355 18.54361 0 0 17.749443 15.197523 0 18.376389 0 0 0 18.117105 17.972683 17.97248 0 0 0 330.1051 463.0639@4.4469814 0 0 0 0 0 0 0 0 0 17.241098 16.560705 16.645096 17.882248 17.872105 16.33952 13.85701 17.563532 15.491728 17.993944 18.153631 17.896368 15.386098 16.414783 16.467224 14.700277 14.640132 0 243.0846 C23 H22 O2 0 0 0 0 0 0 0 0 0 17.320633 15.594441 15.449471 18.177818 17.178207 15.298779 14.290668 16.493856 15.05981 17.54565 17.897821 17.60021 15.280734 15.691361 15.4712305 16.106441 15.455231 0 706.1365 Cytarabine C02961 0 0 0 0 0 0 0 0 0 17.162697 12.7929945 12.115693 15.855793 13.460584 11.941415 0 12.142746 0 16.746397 16.906572 16.734392 13.5768385 14.033165 14.034885 18.109596 16.877056 14.3968725 137.8986 C40 H18 N8 O6 0 0 0 0 0 0 0 0 0 14.131617 16.484083 16.442911 15.918001 17.479212 16.308641 0 17.492823 14.703039 18.175676 17.67181 18.055754 15.158729 16.685474 16.84713 0 0 0 1208.5337 137.8986@7.618954 0 16.725992 14.293687 0 15.661834 15.47978 17.501238 15.525063 0 18.282198 15.818407 0 17.848873 0 15.330881 15.861983 0 0 16.204037 11.584023 16.343046 15.513574 15.7034445 15.592195 17.242393 18.52383 14.585138 277.0842 1208.5337@9.988934 0 0 0 0 0 0 0 0 0 17.933582 0 0 18.7692 17.754887 0 0 0 0 18.27112 18.426334 18.44554 0 0 0 0 0 0 371.1155 277.0842@3.7109869 0 0 0 0 0 0 14.302139 0 0 18.3153 0 0 19.084555 0 0 0 0 0 0 0 0 0 0 0 18.094309 18.236696 0 332.1207 371.1155@3.8709865 0 0 0 0 0 0 0 0 0 15.388522 17.607033 17.84767 0 13.881592 17.281431 14.879679 14.859971 16.393726 16.376465 16.208578 16.408794 16.300049 17.14655 17.229355 0 0 0 231.0686 332.1207@9.902928 0 0 0 0 0 0 0 0 0 0 0 0 20.225039 17.117592 0 0 0 0 17.753027 16.45698 18.22517 0 0 0 0 0 0 256.829 C10 H15 O4 S 0 0 0 0 0 0 0 0 0 0 15.584257 13.898507 17.801582 17.760746 14.75238 15.614796 17.194824 14.098114 17.822607 18.025297 17.862377 14.820478 15.152007 15.1023445 15.87075 13.778078 0 1679.027 256.829@2.9899912 0 0 0 0 0 0 0 0 0 0 17.687935 18.583483 0 0 17.582428 16.437199 0 17.866283 0 0 0 18.357677 18.285412 17.601698 0 0 0 945.0189 1679.027@3.3469915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.1261 945.0189@3.3169897 0 18.49258 0 0 0 0 18.407944 0 0 18.578413 0 0 18.544655 0 0 0 0 0 18.181585 18.293013 18.20963 0 0 0 18.485003 18.702927 0 220.8524 295.1261@6.5439644 0 15.9290495 0 0 0 0 17.956415 0 0 17.706165 0 0 13.454171 14.116019 0 0 11.926666 0 0 0 0 0 0 0 0 15.54789 0 324.1143 220.8524@2.9799912 0 0 0 0 0 0 0 0 0 0 17.738535 18.660501 0 0 17.260561 17.035702 0 17.684181 0 0 0 18.478382 0 17.396372 0 0 0 312.1535 N-Formylmethionylphenylalanine 0 0 0 0 0 0 0 0 0 17.736607 14.626222 14.370893 17.478067 16.080027 14.423772 13.269273 15.945261 13.985309 16.630182 17.04029 16.81308 13.224002 14.051039 14.116588 13.772521 13.778283 0 239.0998 312.1535@8.744942 0 0 0 0 0 0 0 0 0 18.348042 0 0 16.567184 13.705416 0 0 0 0 0 0 0 0 0 0 17.83932 0 0 222.9093 C6 H15 N4 O6 null 6.3799663 0 0 0 0 0 0 0 0 0 17.828756 15.58643 13.735133 20.533812 17.669216 14.65888 15.692915 18.049875 14.111869 19.379953 19.841751 19.65903 14.735186 15.165378 15.192331 16.22189 13.250594 0 679.152 222.9093@3.8029861 0 14.385391 18.152617 0 18.490232 18.392277 15.729514 18.157337 14.238107 17.422926 14.736612 14.069785 16.023256 0 18.197174 13.740097 16.13661 15.529949 14.920074 0 0 0 17.61384 0 0 16.715279 14.684693 376.107 C21 H33 N3 O22 0 0 0 0 0 0 0 0 0 13.358239 17.742428 17.880188 16.960861 17.738884 17.820484 15.455937 18.039845 17.574387 17.87019 17.53825 17.153473 17.559587 17.889248 17.908352 13.795633 13.5419445 0 449.048 C14 H16 N8 O3 S 0 0 0 0 0 0 0 0 0 0 17.59592 17.666044 13.861572 16.469213 17.504656 16.20153 16.801683 17.26261 16.400713 15.999229 16.294926 17.4206 17.674267 17.553284 0 0 14.595549 757.1677 C33 H7 N O2 0 0 0 0 0 0 0 0 0 16.772392 14.853846 15.3801565 17.455801 15.978441 15.048913 11.44035 15.909121 14.084892 17.172495 17.033401 17.048882 14.155847 15.294045 15.292969 14.7515955 13.575421 0 376.1458 > limit null 4.4459815 0 0 0 0 0 0 0 0 0 17.746395 13.703255 13.862347 17.614515 14.885457 13.396738 0 14.325094 12.177108 15.98266 16.273685 16.170023 12.345682 13.690544 13.758015 13.818582 12.795634 0 72.024 376.1458@11.06992 0 0 0 0 0 0 0 0 0 16.831789 0 0 18.853464 0 0 0 0 0 0 0 0 0 0 0 17.919615 16.715988 0 325.093 72.024@3.1529906 0 0 0 0 0 0 0 0 0 0 0 0 0 19.16375 0 0 18.659925 0 0 0 0 0 0 0 0 0 0 593.0829 325.093@2.5729947 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.0191 C20 H13 N14 O7 S 0 0 0 0 0 0 0 0 0 17.803501 14.873829 14.455006 18.007679 16.408594 14.840581 14.295983 16.649368 14.420619 16.832197 16.74469 16.769308 13.748088 14.703471 14.822421 17.255508 16.57295 13.910737 156.0163 159.0191@1.9999957 0 0 0 0 0 18.180578 17.65983 0 0 0 0 0 0 17.646158 16.79364 0 0 0 0 0 0 0 0 17.354723 0 0 17.925426 189.099 C5 H4 N2 O4 0 0 0 0 0 0 0 0 0 18.13978 0 13.22053 18.219362 16.950317 13.798877 14.959549 16.886173 0 16.407167 16.335651 16.435394 0 0 0 15.616462 0 0 368.1134 189.099@8.854941 0 16.95734 0 0 0 0 0 0 0 16.74281 0 0 18.922047 17.254475 0 0 16.748507 0 0 0 0 0 0 0 18.517473 0 0 232.9382 368.1134@3.4619884 0 0 0 0 0 0 0 0 0 0 0 0 0 13.540976 0 0 0 0 19.30171 19.33027 19.648464 0 0 0 0 0 0 62.9987 232.9382@6.2622166 0 18.179861 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 495.0538 62.9987@1.7039987 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0327 C27 H9 N7 O2 S 0 0 0 0 0 0 0 0 0 16.64948 15.2119255 15.4819565 17.72816 16.284246 15.22942 0 16.213446 14.30171 17.221607 17.133202 17.285627 14.43189 15.424363 15.5547085 15.030969 14.141788 0 397.0948 102.0327@2.784993 18.803844 0 18.983519 0 17.426159 18.201908 0 0 17.339458 0 18.780512 18.528362 0 0 18.796331 0 0 18.645859 15.450374 0 0 19.186451 18.62869 18.594584 0 0 18.924349 256.8288 397.0948@6.794961 0 0 0 0 0 0 0 0 0 0 13.875941 0 17.073732 16.695229 12.361396 14.259154 17.402514 0 17.571012 17.420116 17.557539 0 12.665337 12.675075 0 0 0 270.0949 256.8288@0.64099985 15.395299 0 16.914234 0 0 0 0 0 0 15.134627 17.279484 18.01026 15.889314 16.914385 0 16.815508 0 17.014957 18.074146 0 17.180637 16.984964 0 0 0 16.072279 17.183498 311.1577 270.0949@8.635945 0 15.400846 0 0 0 0 13.959368 0 0 0 0 0 15.541157 17.40082 0 0 0 0 0 0 0 0 0 0 16.979168 16.017462 0 222.9096 311.1577@6.102966 0 0 0 0 0 13.041316 0 0 0 0 0 0 0 13.087794 0 0 0 0 0 0 0 0 0 0 0 0 0 449.0472 222.9096@4.5259814 0 0 0 0 0 0 0 0 0 15.428393 0 0 0 0 0 0 15.051549 0 16.895397 17.868141 17.20953 0 15.327341 13.116506 0 0 0 352.1094 449.0472@3.8579862 0 0 0 0 0 0 0 0 0 18.252089 15.071505 15.116019 17.819662 0 14.7107525 0 0 0 16.655489 17.073723 16.380495 0 14.218943 14.502893 0 0 0 447.2198 352.1094@6.7789617 0 0 0 0 0 0 0 0 0 0 0 0 16.77029 15.281386 0 0 15.914222 0 17.233572 17.321875 17.24105 0 0 0 0 0 0 273.8901 447.2198@8.848943 0 15.88207 0 0 0 0 13.674853 0 0 14.544361 0 0 15.488342 15.396872 0 0 14.895718 0 0 0 0 0 0 0 17.595076 15.536885 0 251.032 273.8901@7.5342894 0 0 0 0 0 0 13.159398 0 0 14.220907 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.8406 251.032@3.1559904 0 0 0 0 0 0 0 0 0 0 17.316175 17.71898 0 12.999295 17.301327 15.236762 0 17.064037 0 0 0 17.205116 17.27233 17.255877 0 0 14.038919 1134.622 316.8406@4.3239822 0 0 0 0 0 0 0 0 0 0 0 0 0 17.661222 0 0 0 0 17.85753 16.675653 17.322931 0 0 0 0 0 0 432.986 1134.622@6.6269617 0 0 0 0 0 0 15.910924 0 0 17.72232 0 0 13.962715 0 0 0 0 0 13.987176 14.2055645 14.147921 0 0 0 0 0 0 234.0994 432.986@3.8469872 0 0 0 0 0 0 0 0 0 0 14.170708 13.601074 0 17.702734 14.021068 0 17.331749 11.713816 0 16.209606 15.326324 12.472691 14.8168335 15.05346 0 0 0 243.0583 p-Hydroxyprimidone 0 0 0 0 0 0 0 0 0 17.58453 15.307272 15.307878 16.158964 15.700061 15.0803175 12.759888 15.178743 14.303567 16.20646 16.286505 16.336245 14.587777 15.133463 15.255914 0 0 0 293.1473 243.0583@4.333982 0 0 0 0 0 0 0 0 0 0 0 0 0 16.536127 0 0 17.856646 0 17.127903 0 0 0 0 0 0 0 0 514.163 293.1473@8.644944 0 17.572878 16.890085 0 0 0 18.916891 13.956467 0 0 13.846568 0 19.277872 0 15.967295 16.627548 17.232084 0 0 0 0 0 0 0 17.640852 0 16.752264 244.9747 514.163@6.8089604 0 0 0 0 0 0 0 0 0 16.052292 11.846665 0 17.698792 16.669855 0 11.826152 14.991521 0 12.997003 16.310347 14.603568 0 0 0 12.795634 0 0 273.8902 244.9747@2.692993 0 0 0 0 0 0 0 0 0 14.958281 0 0 15.094243 16.908417 0 0 17.804087 0 14.171881 14.963799 14.79467 0 0 0 15.750654 0 0 368.1129 273.8902@7.9949527 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.9376 368.1129@4.4489903 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.9382 208.9376@13.452906 18.83418 0 18.81793 0 0 0 18.849867 0 18.791187 18.853184 18.7649 18.725107 18.470572 18.701685 18.663885 0 18.612814 18.595516 18.587639 0 18.394396 18.652632 18.662676 18.732937 0 18.763391 18.741184 224.9079 211.9382@4.5449805 0 0 0 0 0 0 0 0 0 0 16.600712 15.753373 0 17.553568 15.631745 0 16.912819 0 17.389084 16.865372 17.010452 15.13053 17.31196 17.089863 0 0 0 244.034 224.9079@3.5239878 0 0 18.971964 0 18.994894 0 16.238945 18.713306 0 0 0 12.153868 0 0 0 16.611933 15.074351 0 15.429211 14.844901 16.438921 0 0 0 14.471167 0 15.90122 420.1336 244.034@2.9039917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15.495106 0 0 0 0 15.61445 0 470.2117 420.1336@3.879986 0 0 0 0 0 0 0 0 0 0 17.706604 17.982426 0 0 17.615162 15.116913 14.857301 17.010965 0 0 0 16.861778 17.214794 17.245998 0 0 0 198.0378 470.2117@11.0959215 0 0 0 0 0 0 0 0 0 15.479812 0 0 18.226389 0 0 0 0 0 0 0 0 0 0 0 17.715223 16.14939 0 685.3132 C5 H10 O8 null 1.3639982 0 0 0 0 0 0 0 0 0 16.93165 15.720432 15.861547 15.98713 15.252555 14.995723 15.808537 15.827069 0 16.813005 15.777255 17.145792 17.293795 17.67134 17.684618 16.076231 15.52943 15.822222 839.0144 685.3132@9.968933 0 0 0 0 0 0 0 0 0 0 0 0 18.199451 17.058119 0 0 17.013203 0 16.539371 16.763447 16.506044 0 0 0 0 0 0 458.1452 839.0144@3.3339891 0 18.38797 0 0 0 0 18.355268 0 0 18.483828 0 0 18.399193 0 0 0 0 0 18.063726 18.14274 18.096344 0 0 0 18.398697 18.512243 0 368.0758 458.1452@2.7299926 0 0 0 0 0 0 0 0 0 13.346375 0 0 13.767978 15.189053 0 0 14.807908 0 0 12.694576 12.630949 0 0 0 0 0 0 90.9779 Decarbamoylgonyautoxin 1 C20022 0 0 0 0 0 0 0 0 0 16.845001 16.225414 16.05558 16.57644 16.895658 15.893017 0 16.475069 15.258309 17.443697 17.420807 17.37245 15.435638 15.516408 16.089865 0 0 0 216.8834 90.9779@2.3689945 0 0 0 0 14.465567 16.883167 0 0 0 17.248808 15.721366 0 0 0 0 0 0 0 0 17.955559 0 17.776285 0 0 0 0 0 133.9062 216.8834@0.78199995 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.1369915 0 16.832928 17.224314 17.245451 0 0 0 249.9713 133.9062@2.9129918 17.587515 0 0 0 18.82706 18.472996 0 0 15.277614 0 0 0 0 0 16.601496 0 0 16.173325 0 0 0 16.713938 18.427906 0 0 0 18.092865 270.9541 249.9713@6.5399632 0 0 0 0 0 0 19.37325 0 13.748717 17.60597 0 0 0 0 15.462118 0 0 13.559496 0 0 0 0 0 0 0 0 0 424.0384 C7 H N3 O7 S 0 0 0 0 0 0 0 0 0 17.590683 16.641163 16.524895 17.45654 17.084986 16.623709 16.26783 17.269575 16.598358 0 0 0 0 0 0 0 0 0 180.0659 C14 H10 N5 O11 0 0 0 0 0 0 0 0 0 0 16.025139 15.939212 0 17.39769 15.784636 0 16.890276 15.323372 17.300272 17.262444 17.562399 15.28175 15.933922 15.989106 0 0 0 232.9384 180.0659@5.856969 0 0 0 0 0 12.66977 0 13.05172 12.841171 0 16.187468 16.137932 0 0 0 16.423378 0 0 0 0 0 14.550507 16.084518 15.285076 0 0 15.647263 177.0085 232.9384@7.5377502 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0109 177.0085@4.432986 0 0 0 0 0 0 16.966911 0 0 17.90896 11.520128 0 17.793056 0 0 0 15.805618 0 16.54344 16.695187 15.483752 0 0 0 17.460575 16.594603 0 240.0739 116.0109@0.83299947 16.736652 0 16.860056 0 0 0 16.74415 15.741678 0 16.719643 16.314566 17.069921 16.035809 13.066594 15.702525 17.245914 16.89561 16.071964 16.972149 16.100765 16.693596 0 0 0 15.079527 16.83908 0 376.1071 240.0739@0.9679993 17.172829 0 0 0 0 0 0 13.774169 13.966596 0 0 0 15.916393 0 0 16.489346 0 0 14.990459 0 0 17.545645 15.2682495 15.167535 15.622968 0 13.345266 75.0346 376.1071@3.8849857 0 0 0 0 0 0 0 0 0 0 17.217646 17.252121 0 15.5311985 16.628942 14.684858 15.341693 16.616318 15.160383 0 12.945444 16.657793 17.083168 16.864851 0 0 0 434.9851 null 3.1489913 0 0 0 0 0 0 0 0 0 15.835311 17.574934 17.652376 0 0 17.43533 0 0 16.848574 15.855964 0 16.085472 0 17.294046 17.367884 0 0 0 1676.0314 434.9851@3.866986 0 0 0 0 0 0 0 0 0 0 14.529919 13.804635 0 17.587776 14.048487 0 17.188732 11.934796 16.014523 16.066803 14.511937 12.912141 14.909612 15.078775 0 0 0 292.999 1676.0314@3.3339915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 968.3215 292.999@3.1539903 0 0 0 0 0 0 0 0 0 0 16.540264 17.324919 0 0 16.508753 14.42692 0 16.254734 0 0 0 16.59923 16.656439 16.734856 0 0 13.07481 287.9187 > limit null 4.448982 0 0 0 0 0 0 0 0 0 16.091042 16.383839 16.621895 16.1962 15.539402 16.072489 0 15.146131 14.47586 17.148048 17.178606 17.29799 14.993425 16.325516 16.412867 0 0 0 270.0948 287.9187@4.554981 0 0 0 0 0 0 0 0 0 0 14.6738615 16.40058 0 17.550491 0 0 15.875149 0 17.810032 18.414293 16.48798 0 17.128931 15.952218 0 0 0 174 270.0948@8.585944 0 15.400846 0 0 0 0 14.410717 0 0 17.145346 0 0 15.541157 17.40082 0 0 0 0 0 0 0 0 0 0 15.978175 16.224491 0 252.1046 174.0@7.220967 0 0 0 0 0 0 0 0 0 0 15.499192 0 0 0 0 0 0 0 0 0 0 0 15.122019 15.241127 0 0 0 188.9481 252.1046@6.536965 0 0 14.26642 0 0 0 17.459976 13.222492 0 17.11551 0 0 0 0 14.01794 0 0 0 0 0 0 0 0 13.626621 0 0 0 227.9727 188.9481@4.4309835 0 0 0 0 0 0 15.555038 0 0 16.47223 0 0 17.009228 0 0 0 0 0 17.622961 17.638662 17.135168 0 0 0 18.036768 14.952059 0 335.0466 227.9727@7.2256994 14.093005 0 15.374428 0 15.550687 15.551257 17.68663 15.672757 0 17.651983 15.678105 14.393055 0 0 15.4600725 15.8473015 0 14.880253 0 0 0 15.340198 15.622681 15.667943 16.707924 17.821892 15.510147 139.9943 CAY10443 0 0 0 0 0 0 0 0 0 17.512903 14.869064 13.965514 17.620428 16.425592 14.524175 14.479654 16.511305 14.294118 13.55842 13.9370985 13.907736 0 0 0 0 0 0 374.0913 139.9943@2.0639958 16.825432 17.933495 17.834032 0 0 0 0 0 0 0 0 0 0 0 0 17.62261 0 16.757923 0 0 18.087086 0 0 0 18.283115 0 0 372.0729 C22 H10 N6 O 0 0 0 0 0 0 0 0 0 21.70362 18.174887 17.582067 17.724428 17.858128 17.967564 17.96275 17.795786 0 19.250383 17.469452 17.365604 18.049412 18.107855 18.08974 0 0 0 220.8517 372.0729@6.7949634 0 0 0 0 0 0 0 0 0 0 12.998942 0 18.141453 17.360872 0 13.287279 16.444157 0 16.790743 16.939371 16.865915 0 11.739358 0 0 0 0 668.1983 220.8517@0.63799983 15.919818 0 17.078318 0 0 0 0 0 0 15.220077 17.384277 18.076628 0 17.019188 0 17.186579 0 17.044512 17.962551 17.38014 17.28232 17.487007 0 0 18.103876 0 17.73023 246.9542 668.1983@4.9619775 0 0 0 0 0 0 0 0 0 17.543713 12.015763 12.423379 12.415213 12.350387 12.167731 0 11.904258 11.563673 12.324743 0 0 11.520618 12.060358 11.367414 0 0 0 1011.0356 C5 H N3 O7 S null 4.4499817 0 0 0 0 0 0 18.23627 0 0 17.912825 15.820977 16.435165 17.29376 15.204381 16.532494 15.423313 18.723957 16.509312 19.220078 17.770914 18.692343 16.000881 16.701847 16.561794 0 15.787138 0 102.0323 1011.0356@3.1389904 0 0 0 0 0 0 0 0 0 0 17.989489 0 0 0 0 18.270582 16.991367 17.269957 0 0 0 0 0 0 0 0 0 708.1351 102.0323@3.16599 0 0 0 0 0 0 0 0 0 0 0 0 0 18.788269 0 0 18.252495 0 0 0 0 0 0 0 0 0 0 262.0517 C35 H14 N15 O4 0 0 0 0 0 0 0 0 0 15.407699 15.656062 15.59231 15.909635 16.7558 15.545055 11.316281 16.716726 14.257314 17.247139 16.867327 17.148853 14.671818 15.890359 16.039242 13.210976 13.303495 0 205.0207 262.0517@1.2339987 16.611256 0 0 0 0 0 0 0 0 0 0 0 17.161417 14.668884 0 17.315796 14.600435 0 0 0 0 0 0 0 16.245293 14.046186 0 527.1734 C7 H10 Cl N2 O S 0 0 0 0 0 0 0 0 0 16.48652 15.571397 15.3751745 15.87539 15.878817 15.480663 15.194373 16.389631 15.470723 16.281006 15.863315 16.507376 14.980854 15.592107 15.262499 16.507284 16.35535 15.604582 1888.0421 C28 H31 O8 S null 5.6269717 0 0 0 0 0 0 0 0 0 20.354483 16.806927 16.742887 16.267426 16.633718 16.578049 15.415247 16.245646 16.108362 17.600166 17.660448 17.673384 16.29473 16.68073 16.671293 12.330916 13.55291 12.544723 206.0593 1888.0421@3.3199914 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 747.1384 206.0593@3.7939856 0 17.24978 0 0 0 0 20.133223 0 0 17.117693 0 0 17.749823 14.109423 0 0 0 0 0 17.164131 16.452805 0 0 0 19.68932 18.444986 0 307.0651 747.1384@3.8079858 0 0 0 0 0 0 0 0 0 17.828049 0 0 17.016232 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.1095 C9 H13 N3 O9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16.406786 16.517868 16.422113 14.667277 14.87354 15.058922 17.369078 16.970533 15.579759 409.1135 C15 H19 N3 O4 S 0 0 0 0 0 0 0 0 0 16.432787 16.915668 17.031744 16.474941 17.164946 17.266218 14.898789 16.33132 16.361086 16.90062 17.048807 17.127369 0 13.285547 13.473579 0 0 0 175.0836 409.1135@8.398944 0 0 0 0 0 0 0 0 0 16.983316 12.989572 0 17.46 15.448956 0 13.274961 15.620506 0 16.457365 16.667236 16.57452 0 0 0 0 0 0 290.0746 175.0836@6.385968 0 0 0 0 0 0 0 0 0 14.973967 0 0 17.881931 14.991123 12.00176 0 15.528546 0 16.665377 17.150768 17.033916 0 0 0 14.196986 0 0 671.2967 C10 H14 N2 O8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16.268652 16.335861 16.274052 14.221285 14.481736 14.519513 17.316998 16.800192 15.271097 443.1745 671.2967@10.017931 0 0 0 0 0 0 0 0 0 18.619188 0 0 18.63659 17.736567 0 0 0 0 17.968908 18.08635 18.055437 0 0 0 0 0 0 314.1561 C20 H25 N7 O3 S 0 0 0 0 0 0 0 0 0 17.480064 15.757026 15.738039 16.260166 15.286666 14.955151 0 14.424364 13.650827 16.892056 17.31568 17.211061 13.986732 14.917512 15.191291 11.922213 12.62799 0 158.0182 314.1561@8.865943 0 16.548733 0 0 0 0 0 0 0 0 0 0 0 15.0715885 0 0 0 0 0 0 0 0 0 0 0 0 0 2106.0442 158.0182@5.6269717 0 0 0 0 0 0 0 0 0 15.700061 0 0 15.920492 15.396907 0 0 15.621766 0 15.837553 11.908768 13.529919 0 0 0 15.43117 15.299994 0 344.0961 2106.0442@3.3409917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.9061 C12 H16 N4 O8 0 0 0 0 0 0 0 0 0 22.458439 19.115608 18.888155 21.783846 20.566502 18.654146 16.418083 19.813293 17.522152 20.855074 21.500408 21.31724 17.673702 18.706553 18.79879 17.938288 18.576452 13.921842 223.105 133.9061@3.597988 0 0 0 0 0 0 0 0 0 15.048572 0 0 0 0 0 0 0 0 17.100817 18.368122 17.49273 0 0 0 0 15.465406 0 158.0181 223.105@6.526964 0 0 0 0 0 0 0 0 0 14.677829 0 0 15.649566 16.392082 0 13.79533 14.632654 0 0 0 0 0 0 0 0 17.591055 13.73047 366.0781 158.0181@5.8129706 0 0 0 0 0 0 0 13.828831 0 0 15.815583 13.339014 13.356452 16.181831 14.931431 14.834816 12.966145 14.045504 15.794847 11.908768 0 13.787699 15.257204 14.0814 0 14.081733 0 158.0433 C11 H16 N3 O11 0 0 0 0 0 0 0 0 0 17.327175 15.573914 15.536096 17.875551 17.197947 15.45446 14.381543 16.672977 15.119468 17.330515 17.895208 17.472271 15.1953335 15.641177 15.673336 15.798852 15.4107485 0 116.0113 C4 H6 N4 O3 0 0 0 0 0 0 0 0 0 16.969543 15.206327 15.005186 16.64882 16.04418 15.141747 14.765441 16.04245 14.69218 17.285223 17.430264 17.361868 15.259081 15.521508 15.603017 17.074226 16.590559 15.330287 394.0177 116.0113@2.789992 18.99267 0 0 0 0 0 0 0 18.476915 0 0 18.440683 0 0 18.023077 0 0 18.11888 0 0 0 18.143198 17.624767 17.755754 0 0 18.505245 1011.0294 394.0177@7.594953 0 0 0 0 0 0 0 0 0 17.115349 0 0 17.417316 15.526835 0 0 15.918187 0 16.52526 16.643644 16.586634 0 0 0 0 0 0 2691.074 1011.0294@2.7419925 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.561526 0 0 0 0 14.635322 0 0 322.0112 2691.074@3.3159928 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 408.045 322.0112@3.6689875 0 13.570211 0 0 0 0 15.642841 0 0 15.982214 0 0 16.407217 16.306667 0 0 16.222134 0 0 17.381466 0 0 0 0 15.9032 16.17057 0 269.1106 C23 H10 N3 O3 S 0 0 0 0 0 0 0 0 0 15.359132 17.430387 17.427477 14.719068 16.737352 16.87045 14.549062 16.35475 16.01439 16.797167 16.770187 16.978933 16.0429 16.779001 16.898483 0 0 0 233.9322 269.1106@6.9749656 0 0 0 0 0 0 0 0 0 0 0 0 15.035056 15.424855 0 0 0 0 0 14.202966 0 0 0 0 15.492041 17.903187 0 1674.033 233.9322@6.8199615 0 0 0 0 0 0 0 0 0 0 0 0 14.698813 16.606867 0 0 16.785772 0 14.878003 15.875509 0 0 0 0 15.57613 0 0 638.2218 1674.033@3.3339915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.0446 4-Hydroxy-5,7,2-trimethoxyflavanone 4-rhamnosyl-(1-6)-glucoside null 3.8609858 0 0 0 0 0 0 0 0 0 16.442343 16.565117 16.834015 15.209454 15.546292 16.16479 0 14.617467 14.844069 17.004944 17.223192 17.286575 13.755826 15.942836 16.13735 0 0 0 374.0916 202.0446@3.0599904 0 0 0 0 0 0 0 0 0 0 16.071693 0 0 0 16.778244 15.187352 0 0 0 0 0 0 0 0 0 0 0 244.069 374.0916@6.0449705 0 0 0 0 0 0 12.482555 0 0 16.80757 17.002188 0 16.396755 14.603278 16.570612 0 14.424101 0 15.620792 15.322561 15.407301 0 0 0 13.056638 12.686062 0 458.1453 Uridine C00299 0 0 0 0 0 0 0 0 0 17.391571 14.847547 14.209377 17.267216 16.066067 14.4076 14.6322565 16.143343 14.133303 16.901833 16.940828 16.982727 14.145615 14.667277 14.766478 17.088923 16.413446 14.364886 326.1327 458.1453@3.5569882 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17.90494 0 18.254978 0 0 0 0 0 0 144.0415 326.1327@9.056948 0 0 0 0 0 0 19.586538 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18.862558 0 2828.5703 144.0415@3.1449902 0 0 0 0 0 0 0 0 0 0 0 0 0 18.41903 0 0 17.041616 0 0 0 0 0 0 0 0 0 0 270.0951 2828.5703@3.351992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.0405 270.0951@6.114968 0 0 0 0 0 0 0 0 0 18.233658 0 0 15.813105 13.19691 0 0 0 0 0 15.674219 14.695011 0 0 0 14.516439 17.446178 0 161.9421 283.0405@3.6399877 0 0 0 0 0 0 13.68047 0 0 0 0 0 0 16.849894 0 0 16.414238 0 0 0 0 0 0 0 0 0 0 225.0853 161.9421@3.0499911 17.562263 0 0 0 0 0 0 0 16.766256 0 0 16.922829 0 0 15.319955 0 0 16.207167 0 0 0 16.609612 16.67063 16.764196 0 0 0 253.8865 Acyclovir C06810 0 0 0 0 0 0 0 0 0 0 17.19758 17.065805 0 0 16.818733 15.742177 0 16.357792 0 0 0 16.348816 16.591684 16.64535 0 0 16.72925 112.0276 null 3.5359879 0 0 0 0 0 0 0 0 0 18.833502 0 11.473705 18.999388 17.734041 0 15.596073 17.51883 0 17.464323 17.864216 17.582054 14.248224 15.274014 15.364682 18.465048 18.993023 14.984953 318.838 Uracil C00106 0 0 0 0 0 0 0 0 0 17.218582 13.337901 12.1424265 17.41191 16.009697 12.863799 13.711452 16.112337 12.523317 15.510826 15.704363 15.489535 0 0 0 14.882308 13.543636 0 249.9285 318.838@4.3509817 0 0 0 0 0 0 0 0 0 0 0 0 0 17.297123 0 0 0 0 17.38932 16.20285 16.8462 0 0 0 0 0 0 985.2711 249.9285@1.7239969 0 0 16.175978 0 0 0 14.335739 0 17.938673 11.849014 0 15.131977 0 17.692486 0 0 0 0 0 0 17.487776 0 0 17.70936 13.981657 0 0 282.0427 > limit null 4.4499817 0 0 0 0 0 0 0 0 0 13.420355 17.243526 17.341423 16.228199 15.417062 17.212202 13.193371 15.646924 16.850798 16.330584 16.334621 16.454716 17.003408 17.060263 17.035315 0 0 0 228.0714 4,5-Dihydroxysulfadiazine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16.25298 16.325394 16.275833 14.404676 14.641769 14.802214 17.173746 16.855368 15.434042 310.1169 228.0714@6.763962 0 0 0 0 0 0 0 0 0 16.403145 0 0 16.186638 0 0 0 0 0 19.209118 17.567451 19.048325 0 0 0 0 0 0 224.8464 Ala-Leu-OH 0 0 0 0 0 0 0 0 0 17.424929 17.929495 17.686522 20.383698 19.206347 17.068117 15.006151 18.480915 16.187817 19.5626 20.008577 19.813938 16.391665 17.274523 17.52695 16.617266 0 0 316.8405 224.8464@7.6759624 0 0 0 0 0 0 15.0278635 0 0 15.824263 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16.434107 17.315016 0 218.1258 316.8405@4.552981 0 0 0 0 0 0 0 0 0 0 0 0 0 15.099101 0 0 0 0 15.242504 16.479069 15.750758 0 0 0 0 0 0 408.1302 218.1258@11.052918 0 0 0 0 0 0 0 0 0 16.02782 0 0 17.891481 0 0 0 0 0 0 0 0 0 0 0 17.37141 16.591698 0 197.884 408.1302@3.150992 0 0 0 0 0 0 0 0 0 0 15.377447 16.955297 0 0 15.737458 0 0 15.451533 0 0 0 15.512678 15.405241 15.408031 0 0 0 342.9427 197.884@3.6909866 0 0 0 0 0 17.349712 14.54816 0 0 14.259891 0 12.256503 14.549845 0 0 13.5893 0 0 0 0 15.315432 14.745622 0 0 14.279465 0 0 181.0653 342.9427@7.8369575 0 0 0 0 0 0 0 0 0 0 0 0 17.337805 16.417358 0 0 13.114556 0 0 13.953378 11.682556 0 0 0 0 0 0 222.0189 181.0653@3.7189872 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.0583 222.0189@2.5869932 16.56202 0 0 0 0 0 0 0 15.231521 0 0 15.366835 0 0 0 0 0 15.550116 0 0 0 0 0 0 0 0 0 247.9556 243.0583@2.7909925 18.74575 0 0 0 0 17.072458 0 0 18.268826 0 17.146358 18.054695 0 0 17.582281 17.830008 0 18.181246 0 0 0 18.052256 17.5101 17.556805 0 0 18.015203 442.0792 247.9556@2.7939909 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1891.5323 C22 H12 N5 O6 0 0 0 0 0 0 0 0 0 19.053015 0 15.934681 16.063732 16.494465 16.122463 16.075876 16.089678 0 17.051346 16.131454 17.649193 15.7921295 16.186132 16.145674 0 0 0 366.0781 1891.5323@3.3289921 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 496.1701 C11 H16 N3 O11 null 3.8349857 0 0 0 0 0 0 0 0 0 0 17.686419 17.544928 0 18.216406 17.40416 14.914432 18.016731 16.738712 18.842648 18.895166 18.859215 16.934174 17.475101 17.543121 0 15.237807 0 426.035 496.1701@3.8269856 0 0 0 0 0 0 0 0 0 17.014511 0 0 16.345976 15.010921 0 0 14.038662 0 14.049934 15.759394 15.012319 0 0 0 0 0 0 333.0044 426.035@3.8469858 0 0 0 0 0 0 0 0 0 0 15.258309 14.906045 15.799687 16.82399 14.877907 0 16.305616 0 17.037182 16.64425 17.128164 14.032132 14.958417 15.057442 0 0 0 132.0529 333.0044@6.0719695 0 0 13.413761 0 13.616203 0 16.654356 0 0 16.82981 13.512988 13.11358 15.713332 13.50829 0 13.571634 13.747354 13.5727005 13.518407 0 0 13.288578 13.649817 13.53649 14.634357 14.927639 13.600262 195.9125 132.0529@7.091969 0 0 0 0 0 0 0 0 0 16.56812 14.426199 0 17.85153 16.594719 0 0 16.321646 0 17.622952 17.680298 17.667915 14.133703 0 0 17.778385 16.214622 0 260.0975 195.9125@7.1189585 16.705173 0 15.506711 0 0 0 15.579346 0 16.348919 15.454075 14.869257 16.53993 14.524726 0 0 14.07715 0 0 0 15.953651 0 14.501153 0 15.622052 13.402879 0 15.013235 130.0627 260.0975@6.653963 17.242754 0 19.691422 0 0 0 0 0 16.405607 0 19.672918 16.631645 15.8240385 13.485326 18.849468 20.014673 14.41204 17.401606 13.842449 0 13.880827 19.482653 19.839737 19.881525 16.034885 16.956831 19.15143 461.2354 130.0627@2.619993 0 0 0 0 0 0 0 0 0 17.035389 0 0 16.55999 16.439636 0 0 16.083895 0 17.206251 17.203892 17.125666 0 0 0 0 16.823914 0 263.9368 461.2354@8.849944 0 15.836568 0 0 0 0 13.926852 0 0 14.646445 0 0 14.846617 15.104885 0 0 14.58643 0 0 0 0 0 0 0 16.94494 15.098032 0 681.1519 263.9368@7.203957 0 0 0 0 0 0 12.558421 0 0 12.413892 0 0 15.408994 0 0 0 12.954378 0 15.17987 15.064153 15.170941 0 0 0 16.79861 12.669328 0 432.9855 681.1519@3.863986 0 0 0 0 0 0 0 0 0 0 16.81857 17.04353 0 14.801607 16.27068 0 14.030323 14.497228 16.277105 15.751596 16.315186 15.034068 16.26158 16.438093 0 0 0 2696.0637 432.9855@4.466982 0 0 0 0 0 0 0 0 0 0 0 0 17.070183 0 0 0 0 0 0 17.17624 0 0 0 0 13.826846 14.392385 0 2102.0493 2696.0637@3.3439891 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.0788 2102.0493@3.3389919 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 509.0693 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid 0 0 0 0 0 0 0 0 0 0 0 0 13.247038 17.138102 0 0 16.330637 0 16.37616 16.13993 16.498724 0 0 16.02187 15.141747 14.221058 16.328691 156.9584 509.0693@4.455983 0 0 0 0 0 0 0 0 0 0 14.887601 0 16.917267 15.674551 14.628615 0 0 13.839302 16.462168 0 16.382067 0 0 15.137632 0 13.258272 0 220.8525 156.9584@3.6449876 0 0 0 0 0 0 0 0 0 0 15.742151 19.463762 0 0 0 19.558393 0 0 0 0 0 0 0 19.058119 0 0 0 258.9457 220.8525@2.604993 16.863907 0 0 0 0 0 0 0 16.978018 0 0 17.214357 0 0 0 0 0 16.169338 0 0 0 0 0 0 0 0 0 231.0472 258.9457@2.025993 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19.641891 0 0 0 0 0 0 0 0 0 0 262.8202 C11 H9 N3 O S 0 0 0 0 0 0 0 0 0 15.664336 16.744781 16.715279 15.031098 15.943682 16.362337 14.829722 15.711666 15.955945 15.129605 15.397408 15.346028 16.452595 16.900112 16.953299 0 0 13.9074545 104.0478 262.8202@4.3229823 0 0 0 0 0 0 0 0 0 12.518407 0 0 15.696316 0 0 0 0 0 0 17.508081 17.552841 0 0 0 0 0 0 1320.034 C4 H8 O3 0 0 0 0 0 0 0 0 0 16.838882 15.872554 15.743861 16.706131 16.27456 15.891167 15.054647 16.27874 15.633138 16.941977 17.08913 17.124908 15.594587 16.066593 16.00499 16.635323 16.544014 15.955379 223.0503 1320.034@3.354989 0 16.415709 0 0 0 0 16.625137 0 0 17.114128 0 0 17.044844 0 0 0 0 0 16.75649 16.730469 16.825666 0 0 0 17.058659 16.622852 0 258.8266 223.0503@4.9819775 0 0 0 0 0 0 0 0 0 17.0835 0 0 14.056723 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.9419 258.8266@2.6039932 17.010868 0 0 0 0 0 0 0 16.37694 0 0 16.968824 0 0 0 0 0 16.882654 0 0 0 0 0 0 0 0 14.058077 987.2706 161.9419@1.2829986 0 12.773757 0 0 0 0 13.205947 0 0 15.52114 15.20873 0 13.733015 13.185031 0 0 0 13.599796 13.823467 15.391546 11.753634 13.7845335 14.452047 0 14.842448 14.456034 0 393.1359 > limit null 4.4469814 0 0 0 0 0 0 0 0 0 12.384244 16.669273 16.777576 15.701171 14.846715 16.662043 12.657095 15.215002 16.274452 15.791264 15.768392 15.894841 16.4874 16.505518 16.501822 0 0 0 118.0084 C17 H17 N10 S 0 0 0 0 0 0 0 0 0 11.907266 16.74877 16.690449 13.959459 15.508105 16.556984 13.469006 15.661527 15.8288555 16.2132 15.969679 16.176231 15.986265 16.563704 16.705402 0 0 0 548.1772 118.0084@1.9539961 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.711399 14.594967 0 0 0 0 0 0 1320.531 548.1772@3.9889848 0 13.605711 0 0 0 0 17.82226 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.9096 1320.531@3.3479893 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.9384 222.9096@2.9759912 19.122772 0 0 0 0 0 0 0 17.12604 0 0 16.002222 0 0 17.736244 0 0 17.745846 0 0 0 0 18.263855 17.946312 0 0 0 510.0665 232.9384@6.0785694 0 0 0 0 0 0 14.120562 0 0 14.528027 0 0 0 16.078068 0 16.537567 0 0 0 0 0 0 0 0 0 0 0 86.0384 C16 H20 N3 O14 S 0 0 0 0 0 0 0 0 0 18.091736 16.242598 0 14.578372 16.089224 15.905223 15.805039 16.46934 15.332421 16.748547 16.883896 15.273104 15.608458 15.7763815 15.854236 0 0 0 342.9427 86.0384@2.7859921 17.995728 0 17.83852 0 16.59066 17.147274 0 0 17.732096 0 17.773254 17.625423 0 0 17.91778 18.038763 0 17.55479 0 0 0 18.158575 17.465878 17.62216 0 0 17.998734 202.031 342.9427@7.6479545 0 16.522259 0 0 0 0 15.988884 0 0 16.86025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15.548731 15.22136 0 1677.028 202.031@1.999994 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.0275 1677.028@3.0589905 0 18.810947 0 0 0 0 0 0 0 0 0 0 0 15.981501 0 0 18.16905 0 0 0 0 0 0 0 0 0 0 274.8963 168.0275@3.6189868 0 0 0 0 0 0 0 0 0 14.265175 0 0 14.475606 0 0 0 0 0 16.42846 17.028025 16.813017 0 0 0 0 0 0 227.0901 274.8963@7.627958 0 15.6101885 16.564627 0 16.689821 16.50151 0 16.511877 0 0 16.370892 0 0 0 16.33354 11.747773 0 0 0 0 0 16.31281 16.292824 15.636653 15.521508 0 16.06095 364.0551 Deoxycytidine C00881 0 0 0 0 0 0 0 0 0 16.984283 12.427051 12.042685 15.055155 12.633677 11.890644 0 12.434628 0 14.906844 15.103164 14.905058 11.917373 12.39607 12.105908 15.287459 14.075396 11.974773 642.2191 C16 H8 N6 O5 0 0 0 0 0 0 0 0 0 14.319954 15.458983 15.688797 16.195238 15.835113 15.364853 12.470405 15.577016 14.590411 16.809341 16.671886 16.725471 14.533876 15.5279045 15.562122 12.4330635 0 0 246.9542 Triphyllin B 0 0 0 0 0 0 0 0 0 14.706226 15.684749 15.259817 14.485327 16.926157 15.165456 11.808965 16.283812 13.552189 16.13029 16.03396 16.226412 14.1347475 15.197907 15.226035 0 0 0 274.0273 246.9542@7.070959 0 15.696316 14.950328 0 0 15.43681 0 15.246295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.461736 0 463.0638 C10 H6 N6 O2 S 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.201204 17.435053 18.181206 18.294956 0 18.69956 0 0 18.097153 450.0773 463.0638@3.8649855 0 0 0 0 0 0 0 0 0 17.6755 19.30577 19.350645 17.040226 18.771086 18.963758 16.779617 18.608479 18.150759 19.398214 19.456354 19.536533 18.28001 18.98208 19.066593 0 0 14.434106 278.0515 450.0773@7.639955 0 0 0 0 0 0 0 0 0 16.917522 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.8521 278.0515@3.1559913 0 0 0 0 0 0 0 0 0 0 14.6708765 15.296414 0 0 15.584962 0 0 14.892685 0 0 0 14.916952 15.050359 14.121048 0 0 0 249.9285 220.8521@7.870952 0 0 0 0 0 0 0 0 0 0 0 0 0 16.79861 0 0 14.290379 0 14.469514 14.783919 14.518469 0 0 0 0 0 0 132.042 249.9285@3.521988 0 0 17.373629 0 0 0 0 16.195526 0 0 16.368778 0 0 0 0 0 0 16.321558 0 0 0 0 0 17.045515 0 0 0 681.1514 132.042@2.7909925 17.720484 0 17.73856 0 16.226187 16.989151 0 0 17.512024 0 17.512108 17.300585 0 0 17.476303 17.861547 0 17.271982 0 0 0 17.888262 17.239897 17.180763 0 0 17.580442 1019.279 C39 H23 N9 S2 0 0 0 0 0 0 0 0 0 11.652845 16.237303 16.469515 15.559318 16.673088 16.311552 13.640358 16.615356 15.843013 17.116436 16.764404 17.023104 15.77314 16.445354 16.481956 0 0 0 255.0949 1019.279@4.4429836 0 0 0 0 0 0 0 0 0 16.567644 0 0 15.6581 13.135388 0 0 12.248224 0 13.6071 13.893681 13.982726 0 0 0 0 0 0 2746.5835 255.0949@6.825961 0 17.894823 0 0 0 0 19.810513 0 0 18.744724 0 0 16.476208 15.016547 0 0 13.171177 0 0 14.069449 13.385458 0 0 0 17.74455 18.816622 0 317.9549 2746.5835@3.212993 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 645.2832 317.9549@6.5449643 0 0 14.473769 0 0 13.949736 18.255669 0 0 0 17.257471 0 0 0 15.3242855 16.333593 0 14.076816 0 0 0 0 15.084724 14.614078 0 0 14.65514 145.9784 645.2832@10.877925 0 0 0 0 0 0 0 0 0 0 0 16.475891 0 0 0 0 0 17.248817 0 0 0 0 0 0 19.022966 18.28754 0 160.0159 145.9784@2.2879949 0 0 0 0 0 0 0 0 0 0 17.221521 16.83468 0 0 17.103584 0 0 0 0 0 0 0 0 0 0 0 0 1428.0372 160.0159@2.0539958 0 0 0 0 17.467907 0 18.39262 0 0 0 0 0 0 0 0 0 0 0 18.222572 0 0 0 0 0 0 0 0 492.0565 1428.0372@3.340989 0 17.00468 0 0 0 0 17.66524 0 0 17.751858 0 0 17.746147 0 0 0 0 0 17.427927 17.523775 17.463326 0 0 0 13.671984 16.811123 0 391.0425 C15 H12 N10 O8 S 0 0 0 0 0 0 0 0 0 16.99443 15.095561 14.915366 14.42305 14.773242 15.034799 15.073262 0 15.034842 0 0 0 14.866119 15.001979 15.0168085 12.807355 0 0 316.0881 C31 H5 N 0 0 0 0 0 0 0 0 0 13.569857 14.93765 15.158255 14.724034 16.442343 14.749136 0 15.48991 13.54822 16.815834 16.750837 16.747236 13.979336 14.989882 15.173403 0 0 0 771.1832 316.0881@7.2809577 0 0 0 0 0 0 0 0 0 0 0 0 18.48494 0 0 0 18.107105 0 18.414515 18.469944 18.417614 0 0 0 18.283758 0 0 1207.6737 > limit null 4.448981 0 0 0 0 0 0 0 0 0 15.896096 12.93958 13.198905 16.707952 15.001979 12.398477 0 14.054604 0 15.581112 15.869617 15.540612 0 12.817384 13.092262 12.093747 11.9019985 0 305.0874 1207.6737@6.5849643 0 14.359956 0 0 0 0 13.598168 0 0 15.281858 0 0 16.350939 14.894485 0 0 14.214168 0 16.552053 16.677141 16.668968 0 0 0 15.677995 0 0 129.0423 305.0874@3.1459906 0 0 0 0 0 0 0 0 0 0 16.32629 16.756752 0 0 16.478058 14.592631 0 16.393675 0 0 0 0 12.936454 0 0 0 0 246.9544 129.0423@8.670945 0 0 0 0 0 0 16.312582 0 0 16.35073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15.902539 16.368353 0 290.1084 246.9544@6.7979617 0 15.647009 0 0 0 0 0 0 0 0 16.748127 14.891166 17.120115 17.518408 16.088333 16.925125 17.867756 15.431889 17.035303 16.8213 16.905634 15.814557 16.255472 16.292051 0 0 0 749.1378 C15 H18 N2 O2 S null 3.8519862 0 0 0 0 0 0 0 0 0 16.603727 13.466714 13.511752 16.421194 14.817783 13.622395 12.629129 14.877428 13.42075 14.815683 15.373137 15.150699 12.517423 12.867858 13.181152 12.407533 11.513234 0 178.9097 749.1378@3.8079863 0 0 0 0 0 0 0 0 0 16.761292 0 0 16.033638 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.0348 178.9097@7.1989574 0 0 0 0 0 0 0 0 0 13.416665 0 0 16.232271 16.366339 0 0 15.618385 0 16.219622 16.22739 16.20587 0 0 0 16.63146 16.531458 0 1163.6486 204.0348@6.5189643 0 0 0 0 0 0 0 0 0 0 0 0 17.102581 18.083567 0 0 0 0 17.846586 17.620956 17.680647 0 0 0 17.297686 0 0 129.0394 1163.6486@6.5849643 0 14.510887 0 0 0 0 13.86438 0 0 15.274014 0 0 16.712393 14.711183 0 0 14.198215 0 15.990548 16.887756 16.871748 0 0 0 16.060528 0 0 368.0765 C3 H3 N3 O3 0 0 0 0 0 0 13.578491 0 0 14.219925 13.138432 12.869016 14.961178 14.327833 13.711775 13.331337 15.194679 14.199902 0 0 0 0 0 0 0 0 0 2642.0608 368.0765@4.438982 0 0 0 0 0 0 0 0 0 16.075918 0 14.073054 0 0 14.045162 13.0317 15.187856 13.4534 16.26215 16.284191 16.035034 0 0 14.152919 0 14.010965 0 2636.0771 2642.0608@3.0899918 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 458.2333 2636.0771@3.2849925 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1372.5375 458.2333@1.1029994 0 0 16.616405 0 0 16.555847 0 16.5788 16.613804 15.597151 16.687773 0 0 16.566782 16.556252 0 16.30137 16.485264 0 0 13.982102 0 16.458231 0 0 15.909846 0 358.0215 1372.5375@3.3239877 0 16.470373 0 0 0 0 0 0 0 0 0 0 17.176874 0 0 0 0 0 16.399462 0 0 0 0 0 0 16.781923 0 2774.5725 358.0215@1.0999991 16.077547 0 11.492354 0 0 11.994353 14.308978 0 0 13.221739 0 13.093748 14.779258 0 0 13.685186 0 12.1228285 13.162077 0 0 15.288144 0 13.297489 14.423445 0 11.985129 214.8865 2774.5725@3.3359897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.9225 214.8865@3.0339909 0 0 0 0 0 0 0 0 0 0 0 16.194199 0 0 0 0 0 14.074727 0 0 0 0 15.447697 15.115125 0 0 0 308.1194 255.9225@7.6729503 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16.615356 0 0 16.410053 0 16.203444 0 0 0 13.70109 0 0 463.189 308.1194@6.2799664 0 0 0 0 0 0 0 0 0 0 19.483244 19.588058 0 16.787252 19.837389 19.148869 17.633059 19.35808 18.708336 0 0 19.435953 19.818373 19.269096 0 0 16.68457 230.1411 463.189@6.2289715 0 15.702282 0 0 0 0 16.242989 0 0 15.447341 0 0 16.55246 0 0 0 0 0 0 13.601191 13.010879 0 0 0 15.980965 0 0 350.0672 230.1411@6.7759624 0 0 0 0 0 0 0 0 0 0 0 0 17.065079 14.86467 0 0 17.884981 0 19.102827 16.462296 19.129349 0 0 0 0 0 0 184.0185 350.0672@8.8549385 0 0 0 0 0 0 0 0 0 15.748323 15.650911 0 0 0 0 0 0 0 16.40083 0 16.32397 0 0 0 0 0 0 713.1304 null 1.6389973 0 0 0 0 0 0 0 0 0 0 14.927221 14.965513 0 17.394146 15.334203 14.886935 17.27128 15.141987 14.265029 0 13.367279 0 0 0 0 15.6821165 0 283.1053 C26 H17 N16 O10 0 0 0 0 0 0 0 0 0 13.818682 17.911467 18.025805 17.184856 17.9097 18.019178 15.667057 18.277391 17.74568 18.071316 17.726265 17.982191 17.737413 18.054901 18.082747 14.151016 13.874981 0 434.9839 C12 H11 N8 O 0 0 0 0 0 0 0 0 0 0 16.60506 16.372303 0 13.883216 16.255638 14.525459 13.380054 15.73023 0 0 0 0 0 11.907266 0 0 0 2154.0522 434.9839@4.4739814 0 0 0 0 0 0 0 0 0 0 0 0 16.858637 16.369358 0 0 0 0 15.452885 16.684845 16.235939 0 0 0 13.79096 14.024793 0 251.026 2154.0522@3.2959917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.0525 C7 H9 N O9 0 0 0 0 0 0 0 0 0 16.896357 15.290307 14.764664 17.25489 16.432543 14.884552 15.083895 16.20709 14.676343 15.728399 15.500032 16.591127 14.578256 14.9690275 15.085016 0 0 15.195219 444.0951 150.0525@2.806992 17.70841 0 17.920063 0 16.386738 16.983429 0 0 17.484312 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 508.0646 C22 H14 N5 O6 0 0 0 0 0 0 0 0 0 0 16.320835 16.347275 0 14.473262 16.354094 15.2521105 15.200553 16.144459 14.137231 0 13.915226 16.377533 16.35156 16.342041 0 0 13.787596 333.054 508.0646@6.8149614 0 0 0 0 0 0 0 0 0 0 15.879272 0 14.458151 15.415577 13.613559 16.41323 15.684338 0 15.487494 15.241649 15.410352 12.517423 14.631178 14.660051 0 0 0 475.0275 333.054@2.0506625 0 0 0 0 0 0 0 0 0 0 0 0 15.481295 0 0 0 0 0 0 0 0 0 13.339154 0 0 0 14.936085 578.054 475.0275@6.8049626 0 0 0 0 0 0 0 0 0 0 13.212648 0 15.85348 16.01548 0 13.719603 16.641417 0 16.584785 16.376532 16.54786 0 11.516685 12.005976 0 0 0 116.0109 dTDP-D-galacturonate C03034 0 0 0 0 0 0 0 0 0 16.171099 15.560095 14.950647 16.141129 15.568015 15.169299 15.209721 15.979895 14.708491 16.647936 16.589285 16.618643 14.398943 15.321857 15.23721 0 0 0 1330.2465 116.0109@5.8829703 16.00856 0 17.240335 0 15.178392 16.386772 0 13.870461 16.619617 0 14.85131 16.229269 0 0 0 0 0 14.918863 0 0 0 0 0 13.753843 0 0 15.716739 205.0606 1330.2465@3.341989 0 0 0 0 0 0 0 0 0 0 0 0 17.422565 0 0 0 0 0 17.149885 17.291243 17.1547 0 0 0 0 16.795595 0 224.9072 205.0606@1.6129974 0 15.669494 13.975131 0 0 0 0 14.122666 0 13.766529 0 0 15.151096 14.21485 12.822571 0 13.29304 0 0 0 0 0 0 0 16.663239 16.404327 14.990192 229.0915 224.9072@2.9739912 15.615485 0 0 0 0 0 0 0 15.99243 0 0 16.297237 0 0 16.762226 0 0 15.753113 0 0 0 16.448664 15.857131 15.822072 0 0 16.754875 395.2011 C6 H11 N7 O3 0 12.740835 0 0 0 0 0 0 0 15.238031 13.931661 13.891118 16.671457 14.3968725 14.321999 14.172427 14.705038 14.244958 14.446372 15.106809 14.751282 13.840188 13.722701 13.728026 15.571308 13.590703 14.079902 180.8893 395.2011@6.2359667 0 15.635776 0 0 0 0 15.285619 0 0 14.463844 0 0 16.506586 12.383704 0 0 11.659996 0 13.945353 14.934751 14.582201 0 0 0 16.477205 0 0 392.2928 180.8893@7.593953 0 16.923744 0 0 17.648779 17.465359 15.3581705 17.339823 0 15.480538 17.635101 0 16.794682 16.772121 17.173716 17.88355 18.307232 0 18.350306 16.049679 16.471453 17.536041 17.695229 17.708815 17.111124 14.402879 15.205373 1124.5935 7?,12?-Dihydroxy-5?-cholan-24-oic Acid 0 0 0 0 0 0 0 0 0 14.739728 16.340162 16.370245 13.6581 16.163433 16.410633 14.3899 15.878315 16.145018 12.559137 13.04354 13.405673 15.468274 15.975109 15.960816 0 0 12.418116 465.1008 1124.5935@6.626963 0 13.971094 0 0 0 0 15.160265 0 0 17.314016 0 0 15.931937 15.653517 0 0 12.843528 0 15.674441 15.93742 15.89586 0 0 0 15.912748 15.667167 0 150.0179 465.1008@7.1159596 0 0 0 0 0 0 0 0 0 16.525063 0 0 15.159872 13.093583 0 0 12.966505 0 14.214244 14.393927 14.357208 0 0 0 0 0 0 485.106 150.0179@1.0439992 17.95072 0 0 0 0 13.633677 15.077065 13.966415 14.215002 14.084641 0 14.381002 0 14.022974 0 15.553868 13.85662 14.045077 0 12.926666 13.501589 19.226582 14.42908 14.117237 15.696533 0 0 290.1086 485.106@7.2869573 0 0 0 0 0 0 0 0 0 0 0 0 16.668373 15.163768 0 0 15.869884 0 16.696642 16.6361 16.756895 0 0 0 16.288307 0 0 299.1206 290.1086@7.461956 0 0 0 0 0 0 0 0 0 15.128759 13.277723 0 16.225754 14.807958 0 13.747459 15.445726 0 15.731637 15.789992 15.79875 0 0 0 0 0 0 323.1565 299.1206@6.9999638 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.118617 0 0 0 0 0 0 0 715.1287 323.1565@9.877934 0 0 0 0 0 0 16.802187 0 0 13.1216955 0 0 14.6402445 0 0 0 0 0 13.16632 13.749765 12.961449 0 0 0 15.39831 18.51421 0 1051.689 C33 H19 N10 O10 0 0 0 0 0 0 0 0 0 13.358239 17.71256 17.851444 16.960861 17.728605 17.79479 15.455937 18.036678 17.55519 17.848726 16.2124 16.296503 17.530094 17.863823 17.881723 13.795633 13.5419445 0 352.109 1051.689@3.320989 0 16.416138 0 0 0 0 16.909296 0 0 17.056076 0 0 16.969027 0 0 0 0 0 16.715279 16.833038 16.712137 0 0 0 16.977505 16.595898 0 583.1058 352.109@6.4779654 0 0 0 0 0 0 0 0 0 0 0 0 11.517669 0 0 0 0 0 0 16.371862 15.264809 0 0 0 0 0 0 1885.0455 583.1058@3.7439868 0 0 0 0 0 0 0 0 0 17.214102 0 0 16.500904 0 0 0 0 0 0 11.954923 0 0 0 0 12.527233 0 0 376.1457 1885.0455@3.2249901 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.0186 376.1457@9.987932 0 0 0 0 0 0 0 0 0 13.37694 0 0 16.403194 16.004658 0 0 0 0 0 0 0 0 0 0 0 0 0 798.1043 222.0186@3.4389882 0 0 0 0 0 0 0 0 0 16.188087 0 0 16.66019 0 0 0 0 0 14.013846 13.67816 13.781154 0 0 0 13.106727 16.575924 0 324.1142 > limit null 1.5479981 0 0 0 0 0 0 0 0 0 16.516039 13.282654 12.297776 16.700493 14.865975 12.971903 0 15.200516 12.454813 15.447859 15.380122 15.39215 0 12.952742 12.923142 15.852846 15.048018 11.956738 186.0382 324.1142@4.189984 0 0 0 0 0 0 0 0 0 16.721819 0 0 15.21071 13.743572 0 0 0 0 14.513235 14.950147 14.584082 0 0 0 0 0 0 334.0297 C5 H6 N4 O4 0 0 0 0 0 0 0 0 0 16.32643 15.160817 14.609467 0 16.037697 15.006721 14.969566 16.189768 14.657263 16.087318 16.230284 16.191002 14.412702 14.869835 0 16.473389 16.203959 14.543939 268.0164 334.0297@6.23896 0 0 0 0 0 0 14.716551 0 0 15.090402 0 0 0 0 0 0 0 0 0 0 0 13.17742 0 13.019069 0 0 0 1401.5342 3,3-Dichloro-4,4-diaminodiphenyl ether C19226 0 0 0 0 0 0 0 0 0 17.056564 16.015938 15.721126 16.95862 16.724806 15.858394 15.921144 16.694902 15.730364 16.52995 16.519667 16.451967 15.055791 15.368813 15.528699 16.770044 16.603336 15.412537 251.038 1401.5342@3.3369892 0 16.419548 0 0 0 0 16.92126 0 0 17.126411 0 0 17.107258 0 0 0 0 0 16.842216 16.928982 16.87533 0 0 0 17.033401 16.650112 0 202.0332 251.038@6.537962 0 0 0 0 0 0 16.590149 0 0 16.355902 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 708.1898 202.0332@1.474998 0 0 0 0 0 0 0 0 0 14.978174 0 13.531015 14.225509 0 0 0 0 0 14.503081 15.822969 15.896167 0 0 0 15.319319 0 0 222.0187 708.1898@6.0709677 0 14.298635 0 0 0 0 12.571041 0 0 16.563316 12.598052 11.345406 16.214243 14.407201 11.364135 12.454042 14.346652 0 14.979514 15.167732 15.207509 11.823367 12.201204 12.2300205 0 0 0 1682.0212 222.0187@3.023991 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.754157 14.328675 14.531747 0 0 0 527.1735 1682.0212@3.328989 0 16.979012 0 0 0 0 17.486584 0 0 17.684708 0 0 0 16.665947 0 0 0 0 17.319786 17.385347 17.325912 0 0 0 0 17.26137 0 668.199 C19 H21 N13 O6 0 0 0 0 0 0 0 0 0 16.739147 15.143383 14.828782 16.090216 15.711048 14.795229 13.82466 15.144738 14.198138 16.449003 16.636652 16.560602 14.149588 14.5666485 14.753008 12.2526655 0 0 202.9641 668.199@5.265975 0 0 0 0 0 0 0 0 0 16.507702 11.836445 11.627078 12.629356 0 0 0 0 0 12.494856 12.5377035 12.636172 0 0 0 0 0 0 432.0665 202.9641@2.8009923 17.866077 0 17.360092 0 0 13.974146 0 0 17.45043 0 0 15.428099 0 0 0 15.301675 0 15.300066 0 0 0 14.839941 14.230247 14.317837 0 0 0 361.2466 432.0665@7.500954 0 0 0 0 0 0 0 0 0 16.738594 0 0 16.554588 14.300638 0 12.360298 15.094408 0 15.966618 16.095253 15.967361 0 0 0 12.109178 0 0 2794.082 361.2466@5.375978 0 0 0 0 0 0 13.588246 0 0 14.828335 0 0 12.222493 0 0 0 0 0 16.296127 16.287586 16.36381 0 0 0 0 12.563672 0 159.9458 2794.082@3.2959917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 534.2626 159.9458@2.7849903 0 0 15.874501 0 14.523377 0 0 0 0 0 16.214169 0 12.525276 11.809768 0 16.162529 0 0 0 12.69827 0 16.42029 15.93482 15.868172 13.334553 0 0 136.9017 534.2626@6.230966 0 15.560332 0 0 0 0 14.736667 0 0 13.4288845 0 0 16.257185 0 0 0 0 0 12.63004 14.049168 13.27467 0 0 0 16.19075 0 0 198.9796 136.9017@2.914994 0 0 0 0 18.23957 19.290245 0 0 18.503601 0 0 17.525873 0 0 15.762537 0 0 17.925734 0 0 0 18.693314 19.086308 18.28687 0 0 17.90062 1090.5955 198.9796@2.254995 0 0 16.847902 0 13.883789 16.799913 0 16.795824 0 16.996695 0 16.102818 0 0 15.62571 0 0 0 0 0 16.615198 16.639524 16.191252 16.829067 0 0 0 840.3449 1090.5955@6.5199704 0 0 0 0 0 0 15.584169 0 0 17.16061 0 0 0 0 0 0 0 0 14.20671 0 0 0 0 0 13.423903 0 0 667.2859 840.3449@3.2959895 0 15.9791355 0 0 0 0 16.412668 0 0 16.705969 0 0 16.646671 0 0 0 0 0 16.377888 16.278233 16.427263 0 0 0 16.618357 16.347292 0 178.9187 667.2859@10.107932 0 0 0 0 0 0 0 0 0 16.852432 0 0 17.630081 17.351923 0 0 16.723913 0 17.777878 17.785414 17.756992 0 0 0 0 0 0 1400.0371 178.9187@3.0009906 0 0 0 0 0 0 0 0 17.558935 0 14.608543 15.018201 0 0 0 0 0 15.384345 0 0 0 16.28607 16.029783 16.057293 0 0 16.903152 191.053 1400.0371@3.3169897 0 16.874788 0 0 0 0 17.429193 0 0 17.592676 0 0 17.561789 0 0 0 0 0 17.284128 17.36668 17.30574 0 0 0 17.525805 17.114931 0 199.961 191.053@5.9819665 0 0 0 0 0 0 15.817634 0 0 15.588539 0 11.622968 0 0 12.182394 0 0 0 0 0 0 0 0 12.951831 0 14.191444 12.879967 369.1168 199.961@2.5389938 0 15.580259 15.698949 0 13.763835 0 0 14.518777 0 0 15.949576 0 0 14.719388 15.2437315 15.017287 15.677335 15.955899 0 0 0 15.254291 15.039475 13.773861 0 0 15.2677 203.9345 369.1168@2.7179923 0 0 16.942984 0 16.466013 16.748388 13.226111 0 18.031853 0 0 0 0 12.811375 17.560452 0 0 0 14.184411 14.185495 14.2662 0 16.963066 17.166594 14.020199 0 18.043274 178.9183 203.9345@7.058441 0 14.14091 0 0 12.860117 0 0 0 0 0 0 0 15.246852 0 0 0 13.432933 0 15.487432 15.016068 15.531595 0 0 0 15.218488 14.5455065 0 1375.0333 178.9183@3.7699869 0 18.953524 0 0 0 0 14.219925 0 0 18.94969 14.352251 14.981255 20.364098 0 13.24481 0 0 0 0 0 0 0 0 0 20.29476 20.283384 0 132.0529 1375.0333@3.341989 0 16.637602 0 0 0 0 17.12028 0 0 17.268185 0 0 17.188955 0 0 0 0 0 16.963902 17.08682 16.997423 0 0 0 15.725952 16.859669 0 1322.0306 132.0529@7.0629597 0 0 0 0 0 0 0 0 0 16.56812 14.426199 0 17.85153 16.594719 0 0 16.321646 0 17.622952 17.680298 17.660364 14.133703 0 0 17.778385 16.214622 0 156.9642 1322.0306@3.3299894 0 16.191135 0 0 0 0 16.7998 0 0 16.944359 0 0 16.916697 0 0 0 0 0 16.73197 16.800217 16.658436 0 0 0 16.90221 16.547754 0 399.969 156.9642@3.678987 0 0 0 0 0 0 0 0 0 17.970554 0 15.731053 17.774105 0 0 0 0 0 11.724088 12.103288 18.117516 18.511192 0 0 17.68516 0 18.441559 120.9146 399.969@1.1429988 0 0 0 0 0 0 16.256393 0 0 14.495481 0 0 14.735238 0 0 0 0 0 13.797053 0 11.336507 0 0 0 14.062973 0 0 197.8837 120.9146@7.642842 0 0 0 0 0 0 16.900785 0 0 16.298044 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17.409863 15.24585 0 258.0615 197.8837@4.6539803 0 0 0 0 0 0 0 0 0 0 0 0 16.428656 0 0 0 0 0 0 15.793578 0 0 0 0 17.85629 17.002474 0 283.1262 258.0615@3.7779872 0 0 0 0 0 0 17.11198 0 0 0 0 0 0 13.633563 0 0 0 0 0 0 0 0 0 0 0 0 0 242.0357 283.1262@6.386965:1 0 0 0 0 0 0 0 0 0 0 0 0 16.827888 15.203616 11.473199 13.453527 15.860917 0 16.375736 16.540718 16.538568 0 0 11.996826 0 0 0 420.1336 242.0357@3.5939877 0 0 0 0 0 0 0 0 0 0 18.45368 18.285172 0 0 18.334427 0 0 0 0 0 0 17.41271 0 17.723755 0 0 0 260.9706 420.1336@4.445981:1 0 0 0 0 0 0 0 0 0 0 15.774479 15.7897625 0 14.280335 15.642334 14.487903 15.486867 15.424297 14.69588 13.551587 14.146807 15.173522 15.45645 15.466873 0 0 0 446.1084 C8 H5 O8 S 0 0 0 0 0 0 0 0 0 16.728333 14.112113 14.1714115 15.052059 18.312593 14.41204 0 14.6817875 14.307628 17.927113 16.495668 18.489914 14.119994 14.376328 0 0 13.991699 0 838.3475 C18 H37 Cl3 N4 S 0 0 0 0 0 0 0 0 0 0 15.93083 16.099203 12.600842 13.504073 16.0461 13.637644 14.572878 15.5799055 13.378024 12.343741 12.94013 15.75877 16.03211 16.050083 0 0 0 105.0433 838.3475@3.2889903 0 16.007992 0 0 0 0 16.59552 0 0 16.760239 0 0 16.682583 0 0 0 0 0 16.413067 16.526987 16.364613 0 0 0 16.701347 16.278685 0 219.1106 105.0433@7.1319585 0 14.941874 0 0 0 0 13.036517 0 0 13.072969 0 0 16.546442 0 0 0 15.549755 0 14.167261 0 14.352388 0 0 0 0 0 0 261.0606 219.1106@2.4369943 12.434106 14.820329 13.742624 0 13.329236 13.139071 0 0 13.274524 16.200401 14.536915 14.310968 0 15.04755 0 13.680909 15.173209 0 15.093583 15.184372 15.204381 13.336925 13.634583 13.6612215 15.912912 0 14.099019 74.0395 261.0606@3.1559904 0 0 0 0 0 0 0 0 0 0 15.170668 15.822198 0 0 15.078234 13.191368 0 14.810621 0 0 0 16.403429 16.080963 16.081547 0 0 13.687594 432.9854 74.0395@1.8359983 0 0 0 0 0 0 0 0 0 16.059576 14.672701 0 16.546638 15.835162 15.236089 14.698487 16.298725 15.296665 0 13.401813 0 0 0 0 0 0 0 326.1328 432.9854@4.425982 0 0 0 0 0 0 0 0 0 0 0 0 16.854029 16.531837 0 0 0 0 15.594762 16.222662 16.154305 0 0 0 13.728665 14.236164 0 723.1923 326.1328@7.1409583 0 19.106478 0 0 0 0 15.183984 0 0 14.6530695 0 0 18.308334 17.459518 0 0 14.955422 0 14.420815 15.96851 14.530285 0 0 0 18.320932 15.074435 0 2830.071 723.1923@3.8229861 0 0 0 0 0 0 0 0 0 16.574299 0 0 15.543636 14.392786 0 0 0 0 14.187739 15.043967 13.622968 0 0 0 0 0 0 374.0302 2830.071@3.3339896 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 978.2787 374.0302@7.1779566 0 12.814983 0 0 0 0 12.474974 0 0 11.941782 0 0 16.526745 12.426265 0 0 14.369665 0 15.971454 16.047699 16.052227 0 0 0 15.936017 0 0 2690.0747 > limit null 4.452982 0 0 0 0 0 0 0 0 0 13.311891 15.781026 15.913661 14.447083 14.741836 15.504973 0 14.5472555 13.290307 16.47464 16.210804 16.526316 14.056045 15.760382 15.908792 0 0 0 2764.098 2690.0747@3.3369915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2103.0515 2764.098@3.3369915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2372.056 2103.0515@3.320992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.0017 2372.056@3.253991 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 821.8986 334.0017@3.1529918 0 0 0 0 0 0 0 0 0 0 16.210443 16.876421 0 0 16.217655 0 0 16.115957 0 0 0 15.9936905 16.308392 16.5326 0 0 0 686.2086 821.8986@5.7069716 0 0 0 0 0 0 16.170023 0 0 15.929143 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.809366 0 169.0348 686.2086@6.3109655 0 0 0 0 0 0 0 0 0 15.706604 0 0 16.277706 14.229569 0 0 15.351215 0 15.305883 15.718372 16.015785 0 0 0 12.610103 0 0 548.0077 169.0348@7.428956 0 17.418255 14.669494 0 16.76133 16.261452 0 16.142506 0 0 15.875365 0 0 0 14.5480385 16.509558 0 12.076147 0 0 0 15.448375 15.757676 15.691797 0 18.089052 15.133021 1890.04 548.0077@1.0799991 13.0844755 12.772521 0 0 0 0 16.506308 0 0 15.148317 0 0 16.026674 12.0539255 0 11.9008665 0 0 15.221624 11.649706 0 12.803727 0 0 15.493135 12.857593 0 211.9382 1890.04@2.5859957 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.0086 211.9382@6.48997 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.758848 0 0 0 0 0 0 0 0 17.367645 0 240.9972 190.0086@2.1929955 0 0 0 0 16.183828 16.230902 0 0 15.883741 0 0 0 16.377092 16.145931 15.748612 0 15.540703 0 16.727057 16.818083 16.866686 0 0 0 0 16.540855 16.322386 750.119 C7 H3 N3 O7 0 0 0 0 0 0 0 0 0 16.351007 15.281568 14.655809 16.293974 16.099287 14.8434305 15.054562 16.098114 14.741994 16.09939 16.06777 16.025702 14.566946 14.879727 14.8814 16.604887 16.484509 15.050954 445.1182 750.119@6.7949624 0 0 0 0 0 0 0 0 0 14.609525 0 0 15.6807165 15.158373 0 11.946175 15.588949 0 16.32878 16.17315 16.283125 0 11.475226 11.400346 0 0 0 246.9545 445.1182@7.119958 0 0 0 0 0 0 0 0 0 15.673281 0 0 16.3211 14.293257 0 0 14.527598 0 15.796901 15.900064 15.809366 0 0 0 0 0 0 161.9484 C14 H N S2 15.224981 0 0 0 0 0 0 0 0 0 16.750511 14.8508215 17.120115 17.513226 16.090918 16.914759 17.867756 15.430648 16.607258 16.438385 16.352026 15.818208 16.244179 16.292051 0 17.005777 0 306.9278 161.9484@7.619951 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.0804 306.9278@3.9969852 0 0 0 0 0 0 0 0 0 0 0 0 0 16.928495 0 0 16.67176 0 0 0 0 0 0 0 14.610505 0 0 2687.0842 276.0804@2.873991 0 0 0 0 0 0 0 0 0 0 0 14.055622 16.210007 0 0 0 0 16.398478 0 0 0 0 0 0 0 0 13.818382 270.0951 2687.0842@3.3059914 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.9382 C9 H18 O9 0 0 0 0 0 0 0 0 0 0 21.50376 0 0 0 20.00295 21.459494 22.230827 17.707985 0 0 0 0 0 0 0 0 0 224.907 232.9382@5.9809704 0 0 0 0 0 0 14.387613 0 0 14.104107 0 0 0 16.35349 0 16.769037 16.398478 0 0 0 0 0 0 0 0 0 0 236.9252 224.907@4.5289807 0 0 0 0 0 0 0 0 0 0 0 0 0 14.712097 0 0 0 0 15.305171 0 15.451887 0 0 0 0 0 0 289.9161 236.9252@2.9939911 17.6941 0 0 0 0 0 0 0 17.290712 0 13.053586 15.9942875 0 0 0 0 0 15.377651 0 0 0 15.315893 16.189013 15.082564 0 0 0 161.9423 289.9161@4.66098 0 0 0 0 0 0 0 0 0 0 0 0 0 15.901457 0 0 15.9059515 0 16.357931 17.38931 15.049636 0 0 0 0 0 0 336.1479 161.9423@2.5779932 16.186386 0 0 0 0 0 0 0 15.267006 0 0 14.207319 0 0 0 0 0 14.230247 0 0 0 0 0 0 0 0 0 133.9066 Cyclopiazonic Acid C03032 0 0 0 0 0 0 0 0 0 12.697185 14.98522 15.136631 13.148794 15.797028 16.11604 12.930182 14.935488 15.285908 12.026524 12.558182 13.4818 14.750026 15.220944 15.306489 0 0 0 262.0509 133.9066@2.5959947 15.916742 0 0 0 0 0 0 0 15.558511 0 0 14.887317 0 0 14.869257 0 0 15.654132 0 0 0 0 0 0 0 0 0 436.0195 262.0509@0.7389996 15.3103285 0 0 0 0 0 0 0 0 0 0 0 15.31221 0 0 16.126846 0 0 0 0 0 0 0 0 13.5173 0 0 2747.564 436.0195@1.0969983 16.188917 0 0 0 0 0 16.390085 11.389093 0 14.774117 0 0 16.06137 0 0 13.76124 0 0 15.662667 0 0 15.447987 12.36796 12.441648 0 0 0 164.9037 2747.564@3.341992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1832 164.9037@7.686954 0 14.533573 0 0 0 0 16.73312 0 0 17.171206 0 0 0 14.507547 0 0 0 0 0 0 0 0 0 0 17.50294 16.153234 0 320.992 294.1832@1.7279971 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15.168084 0 15.049083 14.11959 0 0 0 0 0 0 0 205.0614 320.992@2.7929926 17.881802 0 0 0 0 0 0 0 0 0 0 17.367184 0 0 17.45714 0 0 17.450857 0 0 0 17.320862 16.782421 16.851528 0 0 17.441015 397.9711 205.0614@3.519988 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17.160866 0 17.055983 0 0 0 0 0 0 531.1764 C22 H23 O7 0 0 0 0 0 0 0 0 0 0 13.251778 13.466968 11.938109 14.077733 14.250964 11.328114 13.322351 13.858854 0 11.445015 0 12.83111 13.442426 13.62388 0 0 0 2770.0698 531.1764@6.2299724 0 14.857348 0 0 0 0 16.14802 0 0 15.388119 0 0 15.749241 0 0 0 0 0 0 12.763212 0 0 0 0 15.069743 0 0 318.8343 2770.0698@3.273992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.0554 318.8343@7.675959 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15.772753 0 0 1046.2582 303.0554@6.560965 0 0 0 0 0 0 0 0 0 0 0 0 16.180706 0 0 0 0 0 16.134266 16.19104 16.134647 13.248965 0 0 16.44103 15.798598 0 698.1786 1046.2582@6.7909627 0 0 0 0 0 0 0 0 0 13.528454 12.521846 0 15.908581 14.728345 11.2986355 12.857982 15.483659 0 16.108156 15.94201 16.031485 0 11.327553 11.377211 0 0 0 191.0599 C32 H28 N9 O8 S 0 0 0 0 0 0 0 0 0 15.417094 14.174848 14.03084 15.827343 15.642248 14.0769825 0 14.88803 13.328534 16.045631 16.292196 16.139452 13.426003 14.072132 14.281205 0 0 0 145.9854 C5 H11 N4 O2 S 0 0 0 0 0 0 11.964703 0 0 16.479322 13.336228 12.804131 16.195103 14.318754 13.302069 12.856814 14.262242 0 14.997046 15.234593 15.032347 0 12.317695 0 13.9335985 14.248298 0 393.1356 145.9854@2.202995 0 0 0 0 0 0 0 17.484398 17.067581 0 0 0 0 0 0 0 0 0 0 0 0 17.06231 0 17.277431 0 0 0 1054.3514 393.1356@3.8629854 0 0 0 0 0 0 0 0 0 0 16.102365 16.246037 0 0 15.72286 0 0 14.954787 0 0 0 0 14.009566 15.509991 0 0 0 1054.8756 1054.3514@3.340989 0 16.221397 0 0 0 0 16.723715 0 0 16.908417 0 0 16.835348 0 0 0 0 0 16.550312 16.636766 16.547647 0 0 0 0 16.358908 0 234.0991 1054.8756@3.350989 0 16.379362 0 0 0 0 0 0 0 17.20891 0 0 0 0 0 0 0 0 16.580126 16.831444 16.547602 0 0 0 0 16.62165 0 2159.6611 234.0991@3.8579862 0 0 0 0 0 0 0 0 0 0 15.938638 16.758522 0 0 16.761526 15.407534 15.279538 0 0 16.273777 0 15.509961 18.493477 16.95675 0 0 0 198.0136 2159.6611@5.6949806 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1831 C6 H4 N3 O5 0 0 0 0 0 0 0 0 0 16.453382 15.549786 15.306312 16.388186 15.967114 15.4712305 15.133343 15.990325 15.408994 13.752485 13.878338 13.775508 11.52552 0 12.52943 0 0 0 1886.0458 294.1831@2.5579937 15.391948 0 0 0 0 0 0 0 13.430452 0 0 13.742835 0 0 0 0 0 13.39821 0 0 0 0 0 0 0 0 0 188.9482 1886.0458@3.3039918 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 668.1979 188.9482@7.078959 0 15.300925 14.669937 0 15.554259 15.371538 0 15.073849 0 0 14.700494 0 0 0 0 0 0 0 0 0 0 14.542789 14.704121 14.772933 0 0 14.24763 333.0657 668.1979@7.0129604 0 0 0 0 0 0 0 0 0 17.326727 0 0 16.60306 14.604669 0 0 15.295158 0 16.160246 16.254456 16.098608 0 0 0 0 0 0 304.0157 C14 H13 N4 O4 S 0 0 0 0 0 0 0 0 0 15.962219 16.219452 16.213694 15.3588915 15.772933 15.887887 14.365706 15.660776 15.729036 0 0 0 14.704985 15.1391115 15.354593 0 0 14.778488 2775.5747 C11 H6 N5 O4 S 0 0 0 0 0 0 0 0 0 16.081484 15.367074 14.891735 16.107544 15.7979145 15.382691 15.171059 16.019287 15.314442 0 0 0 0 0 0 0 0 0 149.0503 2775.5747@3.3239925 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1053.6873 149.0503@6.0789676 0 0 0 0 0 0 0 0 0 14.564685 0 0 0 0 0 0 0 0 0 0 0 0 0 18.669806 20.9739 0 0 173.9642 1053.6873@3.306989 0 16.516947 0 0 0 0 17.022942 0 0 17.266558 0 0 17.101093 0 0 0 0 0 16.827654 16.962908 16.901773 0 0 0 17.129856 16.804735 0 541.9519 173.9642@6.546964 16.05816 16.050444 16.63719 0 16.398977 0 0 16.444061 15.711694 0 16.638195 15.634385 0 16.573425 16.23362 17.114971 0 15.952058 15.402145 16.251297 0 16.085367 0 16.254513 0 18.034853 16.087711 90.9779 541.9519@3.8719864 0 0 0 0 0 0 0 0 0 0 12.872291 0 0 16.218866 0 0 15.701712 0 15.35018 15.0405035 15.807305 0 0 0 0 0 0 1002.5452 90.9779@2.2599947 0 0 17.994099 0 15.945604 0 11.906138 0 16.236032 0 16.709461 16.975725 0 0 0 0 0 17.25465 0 0 0 17.776285 0 16.944334 0 0 0 175.0309 1002.5452@6.232967 0 14.322702 0 0 0 0 14.990503 0 0 16.403011 0 0 16.370586 13.045418 0 0 12.40594 0 15.378803 16.040012 15.753738 0 0 0 15.728957 11.858758 0 265.0795 175.0309@1.9929957 0 0 13.477126 0 0 0 0 0 16.13617 0 14.353629 14.426462 16.579832 16.104578 0 0 15.065964 0 0 0 0 15.501402 15.871544 0 0 0 16.527584 1178.6497 265.0795@6.9159613 0 15.977392 0 0 0 0 0 0 0 0 0 0 14.762122 15.3373785 0 0 0 0 0 0 13.417985 0 0 0 15.497946 17.25163 0 335.008 1178.6497@6.653963 0 0 0 0 0 0 15.614767 0 0 17.304707 0 0 0 0 0 0 0 0 11.925925 12.212193 12.032391 0 0 0 11.480286 0 0 85.0189 335.008@2.8009927 16.033337 0 16.074707 0 0 13.949553 0 15.810672 15.730444 0 16.23609 14.29153 0 0 15.517731 0 0 15.775276 0 0 0 15.361533 14.947546 14.316635 0 0 13.377074 86.0387 85.0189@2.7949915 16.075417 0 15.590236 0 0 0 0 0 0 0 13.549423 15.375209 0 0 0 15.3304615 0 15.370176 0 0 0 15.939648 0 14.808209 0 0 0 158.0181 86.0387@2.7862148 17.995855 0 17.83852 0 0 17.147274 0 0 17.73305 0 0 17.612839 0 0 17.786186 18.039915 0 17.55479 0 0 0 18.14946 17.465878 17.628788 0 0 0 992.5156 C4 H4 N3 O4 0 0 0 0 0 0 0 0 12.268249 17.851536 14.615458 14.123313 15.054477 16.784737 14.45179 14.663391 15.910877 14.080651 15.822222 15.751884 15.335145 14.035658 15.165575 13.835557 15.186579 15.841614 13.743362 308.1558 992.5156@6.242966 0 14.519144 0 0 0 0 14.023234 0 0 15.151333 0 0 15.603336 14.276561 0 0 0 0 15.09869 15.870099 15.487181 0 0 0 16.197966 14.711667 0 273.8901 308.1558@8.820943 0 0 0 0 0 0 15.022151 0 0 16.534714 0 0 0 0 0 0 0 0 0 13.308623 0 0 0 0 15.946631 0 0 327.0904 273.8901@6.3519673 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.190596 0 0 0 0 0 0 15.729462 0 496.0704 Diclobutrazol C11235 0 0 0 0 0 0 0 0 0 16.1759 13.6775 14.650883 16.304903 15.07502 13.701631 0 15.234293 15.155529 14.720779 14.790043 14.673916 0 0 0 0 0 0 2586.0674 496.0704@1.0749991 16.134165 0 0 0 0 0 13.817384 0 11.67772 0 0 0 13.748404 0 0 0 0 0 12.24585 0 0 14.918537 12.001057 0 13.913263 0 0 265.9347 2586.0674@3.0119913 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.9603 265.9347@7.1949587 0 0 0 0 0 0 0 0 0 0 0 0 14.713387 0 0 0 0 0 14.4166 14.463907 14.428492 0 0 0 16.049955 0 0 1888.5393 236.9603@7.690954 0 14.344019 15.358239 0 15.813129 15.17149 0 15.481295 0 0 15.694411 0 0 0 15.383941 15.962919 0 15.855891 0 0 0 15.6345 14.986597 16.36059 0 0 15.196372 2109.0378 1888.5393@3.3089917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1112.2035 2109.0378@3.3359897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.9685 > limit null 6.808961 0 0 0 0 0 0 0 0 0 15.988041 14.302282 12.713387 15.117602 15.115044 13.662334 14.589358 14.425412 13.058669 14.087214 14.001584 14.059936 13.273212 13.90407 13.957375 0 0 0 300.1769 145.9685@3.3119903 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16.857653 0 0 0 0 0 646.0418 300.1769@8.824943 0 0 0 0 0 0 0 0 0 15.734339 0 0 13.216443 14.658992 0 0 14.954968 0 15.215875 14.9587345 15.125736 0 0 0 16.193275 15.213522 0 973.2729 C23 H14 N6 O17 0 0 0 0 0 0 0 0 0 14.8703165 15.06116 14.440221 15.87443 15.276015 14.83106 14.812127 0 0 16.230227 16.181948 15.508228 0 14.964567 14.9281025 0 0 0 249.9294 973.2729@4.4559817 0 0 0 0 0 0 0 0 0 15.810094 0 0 13.729408 13.068779 0 0 11.849014 0 12.527233 0 13.227165 0 0 0 0 0 0 2798.0796 249.9294@3.024991 17.682508 0 0 0 0 13.052059 0 0 17.962032 0 0 15.038618 0 0 0 0 0 14.983573 0 0 0 14.285546 0 14.6132145 0 0 0 161.9422 2798.0796@3.3289914 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.0008 161.9422@3.0479908 0 0 0 0 0 0 0 0 0 0 0 16.922491 0 0 15.319955 0 0 16.207167 0 0 0 16.874058 16.671555 16.764196 0 0 0 319.0232 324.0008@4.577981 0 0 0 0 0 0 0 0 0 0 0 0 0 16.198732 0 0 14.378227 0 15.714487 16.732697 14.573766 0 0 0 0 0 0 256.8306 319.0232@6.5579643 0 13.9661455 13.180221 0 0 13.0017605 16.15365 13.097044 0 16.096653 12.885314 12.293183 14.516808 0 0 13.140989 0 0 0 14.409656 14.480474 12.695446 12.961268 12.369051 14.379919 0 12.953469 266.0998 256.8306@2.0969956 0 15.378328 15.826797 0 0 0 12.217654 0 0 0 0 15.866048 13.124282 14.561944 0 0 0 0 0 0 0 0 0 0 0 0 0 149.9558 C10 H18 O8 0 0 0 0 0 0 0 0 0 14.932631 12.886268 0 16.203844 15.0553665 14.00422 0 15.032131 13.352871 0 0 0 0 0 0 13.855647 0 0 426.0711 149.9558@7.2009587 0 12.69675 0 0 0 0 16.101564 0 0 16.046335 0 0 14.755827 12.846862 0 0 0 0 14.198369 14.380462 14.43528 0 0 0 15.847914 15.888647 0 118.0074 426.0711@3.7099876 0 15.42088 0 0 0 0 15.531443 0 0 15.686063 0 0 16.024078 0 0 0 0 0 0 14.302639 0 0 0 0 17.098627 15.225432 0 214.0224 118.0074@2.2819948 15.907524 0 0 0 0 0 0 0 17.48984 0 0 0 0 0 0 0 0 0 0 0 0 17.462782 0 0 0 0 0 706.2086 214.0224@2.7849925 17.433739 0 0 0 0 0 0 0 17.286016 0 16.68575 16.956614 0 0 16.932098 0 0 16.963055 0 0 0 17.217731 0 16.524664 0 0 17.081472 471.0912 C35 H36 N3 O11 S 0 0 0 0 0 0 0 0 0 0 16.014784 16.076252 0 14.322633 15.898813 13.608024 14.986198 15.38657 14.655587 12.518653 14.116263 15.495949 16.027494 16.002792 0 0 0 1675.0332 471.0912@3.6719873 0 13.496978 0 0 0 0 14.225282 0 0 12.663336 0 0 15.518838 0 0 0 13.750602 0 0 0 0 0 0 0 14.885506 14.880971 0 402.0864 1675.0332@3.3369913 0 18.364096 0 0 0 0 17.399828 0 0 18.525627 0 0 18.383135 0 0 0 0 0 0 18.18564 18.144981 0 0 0 0 18.324932 0 287.9189 4-Phospho-N-pantothenoylcysteine 0 0 0 0 0 0 0 0 0 16.010157 0 0 14.080151 13.219774 0 12.65262 13.229118 0 13.5832 13.798066 13.715855 0 0 0 0 0 0 203.9353 287.9189@5.502972 0 0 0 0 0 0 0 0 0 20.01993 0 0 18.199568 14.171333 0 0 11.724088 0 0 0 0 0 0 0 0 0 0 408.2436 203.9353@5.759971 0 15.371538 0 0 0 0 15.892329 0 0 15.735556 14.109341 0 14.2697115 0 14.129927 13.890454 13.992141 14.128961 0 12.108198 12.728133 0 0 14.191213 15.154581 15.502117 14.321928 839.6793 408.2436@8.825938 0 0 0 0 0 0 0 0 0 16.012756 0 0 16.617683 16.185282 0 0 16.165535 0 15.768753 15.728266 15.701767 0 0 0 0 0 0 298.0871 839.6793@3.3319898 0 16.179676 0 0 0 0 16.787481 0 0 17.010954 0 0 16.831951 0 0 0 0 0 16.51933 16.741941 16.643686 0 0 0 16.855612 16.497307 0 260.0469 298.0871@3.7349868 0 0 0 0 0 0 0 0 0 17.287458 0 0 17.541452 17.385164 0 0 17.076992 0 16.438532 13.093252 13.780437 0 0 0 15.978264 16.645912 0 483.1834 260.0469@3.15499 0 0 0 0 0 0 0 0 0 0 15.4894085 15.771284 0 0 15.007904 0 0 14.930368 0 0 0 16.512972 16.321136 16.648596 0 0 0 602.2501 483.1834@2.3889945 0 0 0 0 0 0 0 0 0 0 16.063583 16.163885 0 15.414322 15.758275 13.641035 14.847352 15.151532 13.67871 0 0 15.172466 15.582112 15.588363 0 0 0 281.0593 602.2501@6.228967 0 15.131495 0 0 0 0 15.273831 0 0 14.060104 0 0 15.892447 0 0 0 0 0 0 12.667998 11.357552 0 0 0 15.330566 0 0 253.0294 281.0593@4.094984 0 0 0 0 0 0 0 0 0 15.420651 0 0 13.707358 0 0 0 0 0 14.142825 14.468624 14.11748 0 0 0 16.129303 14.5237465 0 250.1198 253.0294@3.1569917 0 0 0 0 0 0 0 0 0 0 15.647739 16.127289 0 0 15.637277 0 0 15.490664 0 0 0 15.634385 15.711936 15.689316 0 0 0 231.0705 250.1198@1.1169983 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.0032 231.0705@6.4959683 0 0 0 0 0 0 0 0 0 0 0 0 15.595635 13.385323 0 0 17.194824 0 17.822607 18.024502 17.863424 0 0 15.1023445 13.5741205 13.778078 0 1026.2793 284.0032@1.103999 15.4937 0 0 0 0 0 13.16475 0 0 12.048487 0 0 13.37992 0 0 12.952742 0 0 0 0 0 14.93581 0 0 12.288001 0 0 284.9695 > limit null 4.446983 0 0 0 0 0 0 0 0 0 15.46751 14.549604 14.494793 15.545657 15.739174 14.500281 0 15.093871 13.250002 16.030645 16.156616 16.220606 13.655531 14.686884 14.5687275 0 0 0 297.1066 C13 H O8 0 0 0 0 0 0 0 0 0 15.912281 14.910269 0 15.861572 15.462949 14.995811 14.588715 15.636936 0 0 0 0 0 0 0 0 0 0 958.5189 297.1066@1.8889967 0 0 0 0 0 0 0 0 0 16.283033 0 0 16.05888 0 0 0 13.52943 0 14.965559 15.166907 15.01341 0 0 0 15.834817 14.397341 0 265.0796 958.5189@6.2199664 0 14.48897 0 0 0 0 15.093913 0 0 16.174984 0 0 16.62318 13.396472 0 0 12.880922 0 15.77489 15.958712 16.155966 0 0 0 16.273449 12.618156 0 2820.583 265.0796@2.7869923 17.31228 0 16.086903 0 14.992805 15.413462 0 0 16.73173 0 16.197659 16.54341 0 0 16.46945 16.77359 0 16.680786 0 0 0 16.810534 15.886005 15.9098 0 0 16.282076 2341.562 2820.583@3.3299913 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2367.065 2341.562@3.3299913 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.9121 2367.065@3.2819927 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.9487 195.9121@5.9549704 16.706306 0 0 0 0 0 0 15.3486595 16.732286 0 14.326851 15.616549 0 0 15.53916 0 0 0 0 0 0 16.367807 15.752407 0 0 0 15.967317 203.9356 212.9487@1.6429976 0 0 16.979727 0 17.76684 0 13.505067 0 0 17.14018 15.586342 18.119478 17.578548 17.541119 17.987753 15.070707 16.148695 15.609207 15.950419 16.609035 14.352388 0 17.81978 17.69639 13.244363 0 0 804.3215 203.9356@2.2369938 0 0 0 0 0 0 0 0 14.614306 0 0 0 0 0 0 0 0 0 0 0 15.331442 0 0 0 0 0 0 360.0033 804.3215@9.958932 0 0 0 0 0 0 0 0 0 15.655838 0 0 16.323301 15.311358 0 0 0 0 16.362646 16.416088 16.42831 0 0 0 0 0 0 2689.5723 360.0033@1.117999 15.831554 0 0 0 0 0 14.335809 0 0 13.210824 0 0 14.479086 0 0 13.538916 0 0 0 0 0 15.173756 12.46786 0 0 0 0 152.0081 2689.5723@3.2909935 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.1187 152.0081@1.6309975 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.106808 0 0 0 0 0 0 0 0 274.9861 246.1187@7.469959 0 0 0 0 0 0 0 0 0 15.203882 0 0 16.084913 14.363176 0 12.950738 15.178664 0 15.359853 15.432412 15.398677 0 0 0 13.863315 12.685187 0 255.8878 274.9861@2.7559924 16.277615 0 0 0 14.347692 14.352802 0 15.992474 15.871111 0 15.848867 15.897752 0 0 15.970577 16.077587 0 15.929513 0 0 0 15.6821995 15.120278 15.007422 0 0 15.775147 419.1153 null 3.5149887 0 0 0 0 0 0 0 0 0 0 0 0 0 16.508165 0 13.817984 16.667597 0 16.601452 17.037075 16.194141 0 13.128316 13.18534 17.709017 0 14.011402 556.1638 419.1153@6.799963 0 0 0 0 0 0 0 0 0 0 13.2388525 0 16.026005 15.538583 12.021327 13.564507 15.849356 0 16.09867 16.101585 16.099224 0 12.655084 12.671983 0 0 0 205.0633 556.1638@2.7109928 0 0 0 0 14.0394335 14.167967 0 0 16.160582 0 0 14.515022 0 0 14.867327 0 0 14.449986 0 0 0 14.587251 13.740518 14.0479765 0 0 15.545055 481.1525 205.0633@2.5939937 16.578741 13.345129 0 0 13.441258 0 14.649537 13.483563 17.711527 0 0 16.848427 0 13.69218 0 0 12.82476 16.90401 15.003255 14.926157 15.112642 0 14.035229 0 14.679646 14.735874 0 289.9931 481.1525@7.4859543 0 0 0 0 0 0 0 0 0 0 0 0 15.838908 14.427248 0 0 16.001057 0 16.06609 15.949621 15.950806 0 0 0 0 0 0 1212.6444 289.9931@3.4649882 0 0 0 0 0 0 0 0 0 0 17.548212 17.518469 0 0 17.69613 17.316944 0 0 0 0 0 16.745556 17.474735 17.510965 0 0 16.815157 771.1828 1212.6444@6.808962 0 13.34388 0 0 0 0 14.553928 0 0 16.226507 13.388017 0 16.183249 14.9688015 12.191677 11.588246 13.515823 0 15.199059 15.517362 15.396236 11.960364 12.788107 12.6956625 16.15926 14.473706 0 226.0704 771.1828@3.8549867 0 0 0 0 0 0 0 0 0 14.966145 0 0 0 16.240175 0 0 14.996385 0 15.677774 16.433554 16.098833 0 0 0 0 0 0 130.9434 226.0704@5.6249723 0 0 11.828137 0 0 0 0 0 0 15.85026 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.065668 12.766529 0 1893.5294 130.9434@7.190954 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15.702985 0 0 0 0 0 0 0 0 214.8865 1893.5294@3.3669899 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2216.0437 214.8865@3.26099 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.958099 0 0 0 0 16.678324 695.01 2216.0437@3.2959917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1019.2796 695.01@3.3219893 0 16.118677 0 0 0 0 16.622595 0 0 16.92986 0 0 16.78232 0 0 0 0 0 16.426231 16.638973 16.623266 0 0 0 16.8242 16.513157 0 694.3504 1019.2796@3.8269863 0 0 0 0 0 0 0 0 0 16.283287 0 0 14.697293 12.881114 0 0 0 0 0 0 0 0 0 0 0 0 0 957.8598 694.3504@3.3339891 0 16.647627 0 0 0 0 17.171303 0 0 17.424757 0 0 17.351923 0 0 0 0 0 16.557463 17.149767 17.170893 0 0 0 17.363132 16.951183 0 289.9163 957.8598@5.7249713 0 0 0 0 0 0 15.840901 0 0 15.512031 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.598052 0 0 845.219 289.9163@8.036951 0 0 0 0 0 0 0 0 0 0 0 0 0 15.797762 0 0 15.900229 0 16.058647 16.101154 16.119083 0 0 0 0 0 0 310.1185 845.219@3.8039858 0 0 0 0 0 0 0 0 0 16.503452 0 0 14.901386 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2295.6318 310.1185@6.0699687 0 0 0 0 0 0 0 0 0 15.580376 0 0 0 0 0 0 13.365776 0 15.215116 15.366493 15.596684 0 0 0 0 0 0 493.1517 2295.6318@5.69997 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1009.018 493.1517@6.575965 0 0 0 0 0 0 0 0 0 14.37565 0 0 15.36369 13.942148 0 0 14.265689 0 15.917302 15.697484 15.757078 0 0 0 0 0 0 502.1265 > limit null 3.433989 0 0 0 0 0 0 0 0 0 0 13.456354 0 12.152602 14.420552 0 0 13.908486 0 15.497478 15.336123 15.456034 14.012712 14.228217 14.363997 11.96145 13.451597 13.851749 324.0008 502.1265@3.8429868 0 0 0 0 0 0 0 0 0 0 13.710699 14.012625 0 0 13.547617 0 0 0 15.64112 15.874141 15.847547 0 0 13.539764 0 0 0 334.099 324.0008@3.6569874 13.459944 0 12.916999 0 13.901432 14.439246 0 14.267372 12.986019 0 0 0 14.05401 0 0 14.983573 0 16.112785 0 0 0 11.47978 12.544965 11.421539 0 0 14.138751 188.048 334.099@7.4689565 0 0 0 0 0 0 0 0 0 19.268866 16.577665 14.369326 19.958189 18.504997 15.750419 17.05123 19.006601 15.347691 19.376198 19.447868 19.379654 15.675268 16.079798 16.205143 15.658016 14.7557745 0 2369.061 1-Hydroxy-2-naphthoic acid C03203 0 0 0 0 0 0 0 0 0 15.4922905 14.826598 14.652733 16.053713 15.92407 15.631547 13.559735 15.032347 14.678104 13.955104 14.168201 14.228217 0 12.888363 13.0241 13.947638 14.480537 13.791061 1185.0298 2369.061@3.080992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1186.5267 1185.0298@3.336991 0 0 0 0 0 0 0 0 0 16.673115 0 0 16.658155 0 0 0 0 0 0 16.335564 0 0 0 0 0 16.087027 0 169.0323 1186.5267@3.2379904 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 403.0531 169.0323@6.7839613 0 14.606521 0 0 0 0 0 0 0 0 0 0 13.375582 0 0 0 0 0 0 13.761135 13.422591 0 0 0 16.475147 15.806096 0 473.039 403.0531@2.0119963 0 0 0 0 12.631405 12.418643 15.690625 0 0 0 0 0 0 0 0 0 0 0 15.727149 16.100006 16.02741 0 0 0 14.832049 15.211393 0 2770.56 C15 H9 N10 O7 S 0 0 0 0 0 0 0 0 0 16.153492 13.919235 13.501962 16.178646 15.013846 13.663558 13.804534 15.222078 13.575775 15.108769 15.071756 15.148 13.230921 13.635037 13.947819 15.671762 15.272993 13.210215 1124.5944 2770.56@3.3409917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.0689 1124.5944@6.7559614 0 13.667222 0 0 0 0 15.149073 0 0 16.918293 0 0 15.52943 15.435346 0 0 0 0 13.151175 15.52549 15.472658 0 0 0 14.440999 15.283776 0 200.0298 237.0689@3.8069856 0 0 0 0 0 0 0 0 0 12.803122 0 0 13.080651 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.0693 C4 H4 N6 O4 0 0 0 0 0 0 0 0 0 0 16.11299 16.085743 0 0 15.442231 15.456996 0 15.657402 0 0 14.778077 16.338877 16.473864 15.708653 14.250224 0 16.32244 1092.7747 374.0693@3.0629911 0 0 0 0 0 0 0 0 0 0 18.194546 14.705902 0 0 17.803413 18.146952 0 15.737776 0 0 0 0 0 0 0 0 0 487.0569 1092.7747@3.3289893 0 15.431661 0 0 0 0 16.42218 0 0 16.509497 0 0 16.623552 0 0 0 0 0 16.338997 16.443283 16.373493 0 0 0 16.47975 16.08916 0 980.2766 C14 H13 N7 O13 0 0 0 0 0 0 0 0 0 15.783792 12.852724 0 15.799509 14.657431 0 12.3744955 14.831505 12.098691 0 0 0 0 0 0 0 0 0 2665.625 > limit null 4.4469814 :0 0 0 0 0 0 0 0 0 0 15.914805 15.898082 15.908908 16.055304 15.206672 15.799028 11.362492 15.248558 14.961178 15.820627 15.752198 15.866048 15.338597 15.889979 15.871521 0 0 0 438.2365 2665.625@3.2769914 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.1481 438.2365@1.1049987 0 14.8064995 0 0 0 0 15.118941 0 0 15.751152 0 0 13.773861 13.632314 0 0 13.077316 0 0 11.343185 12.682994 0 0 0 13.357002 15.388152 0 168.9588 328.1481@6.6879635 0 0 0 0 0 0 0 0 0 0 0 0 0 13.72238 0 0 0 0 0 0 0 0 0 0 0 0 0 642.2204 168.9588@2.7659924 15.834569 0 0 0 0 0 0 0 15.48897 0 15.086633 15.3334 0 0 15.233919 15.30403 0 15.412703 0 0 0 15.220869 14.320095 14.474657 0 0 15.189862 158.0182 642.2204@3.8479857 0 0 0 0 0 0 0 0 0 15.834348 0 0 15.089616 13.154027 0 0 12.559616 0 14.459367 15.248891 14.899168 0 0 0 0 0 0 217.9507 158.0182@6.1479673 0 12.68672 0 0 0 0 0 0 0 15.852774 14.357827 0 17.824337 14.45988 0 0 15.510733 0 15.47782 16.56754 16.483799 0 0 0 16.50716 0 0 446.0195 C10 H2 O2 S2 0 0 0 0 0 0 0 0 0 14.8045845 15.043071 15.057949 15.483722 15.345925 15.296808 15.1506605 15.654356 15.705794 0 0 0 0 0 0 0 0 0 852.2649 C13 H10 N4 O14 0 0 0 0 0 0 0 0 0 15.85968 14.195756 13.690544 15.866772 15.26814 14.055536 13.9992075 15.123798 13.700332 15.0909395 15.242727 15.234444 13.23721 13.855647 13.843921 15.9339905 15.558511 13.718105 515.132 852.2649@3.2989893 0 15.462694 0 0 0 0 16.053883 0 0 16.199673 0 0 16.138632 0 0 0 0 0 15.623767 16.039284 15.79718 0 0 0 16.048082 15.452981 0 2697.0664 515.132@6.585965 0 0 0 0 0 0 0 0 0 14.250891 0 0 15.079402 13.764249 0 0 14.42633 0 15.74465 15.592458 15.685844 0 0 0 0 0 0 2162.039 2697.0664@3.3409917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.1757 2162.039@3.3609917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1068.2399 312.1757@3.7109873 0 0 0 0 0 0 15.637756 0 0 15.885768 0 0 15.565727 0 0 0 0 0 0 0 0 0 0 0 15.114677 0 0 1944.0419 > limit null 6.7929645 0 0 0 0 0 0 0 0 0 13.600262 13.551708 0 15.704309 15.308944 12.566292 13.732062 15.630921 0 15.643264 15.620106 15.596365 11.720244 12.865927 12.577428 0 0 0 504.0691 1944.0419@3.3169916 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1205 504.0691@1.0869989 16.032713 0 0 0 0 0 13.619304 0 0 0 0 0 14.157742 0 0 14.373612 0 0 13.998502 0 0 15.214016 12.987265 0 0 0 0 758.1696 BMPN-benzoic acid 0 0 0 0 0 0 0 0 0 15.816833 12.667777 12.501837 15.582643 13.956648 13.043881 0 14.030581 12.753217 14.180531 14.529979 14.344781 11.779719 0 12.437753 0 0 0 482.0052 758.1696@3.8199859 0 0 0 0 0 0 0 0 0 17.761889 11.647459 0 16.71309 15.774092 0 0 0 0 15.660441 0 16.06569 0 0 0 0 0 0 236.0153 C14 H12 N O18 0 0 0 0 0 0 0 0 0 14.488216 13.472437 13.585785 16.501791 15.192061 13.294764 0 13.849601 12.168045 15.164317 15.969679 15.107871 12.71016 13.184256 13.575421 13.638661 13.509775 0 322.0991 236.0153@2.1799955 15.907524 0 16.759993 0 0 0 0 0 17.48984 17.436491 0 0 0 0 0 0 0 16.761448 0 0 0 17.454958 0 0 0 0 0 253.9494 C9 H16 N5 O8 0 0 0 0 0 0 0 0 0 0 12.841762 13.716605 0 13.664114 14.539582 13.832594 13.85331 14.2495575 0 0 0 13.094243 0 12.857203 0 0 0 1893.0348 253.9494@2.5389938 15.85248 16.684954 0 0 15.75955 15.8187065 14.993823 16.16871 0 0 0 16.875341 0 16.25954 16.535898 0 0 0 13.797155 0 0 16.409937 16.250298 16.26459 14.647628 13.923235 16.045525 228.0743 1893.0348@2.599994 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 483.995 2-Deoxyuridine C00526 0 0 0 0 0 0 0 0 0 15.032046 13.97262 13.804736 14.609295 13.913637 13.582259 0 12.910269 13.097373 15.666418 15.760252 15.88634 13.996915 14.236164 14.612869 15.404277 15.377244 14.757754 228.9441 483.995@3.8249862 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15.817233 16.41899 15.608573 0 14.161053 14.146647 0 0 0 203.9356 C7 H O7 S 0 0 0 0 0 0 0 0 0 17.775463 0 17.781103 18.404032 15.586165 17.918392 0 18.43823 17.64396 18.155653 18.130043 14.712849 14.930229 17.398201 0 17.626373 16.069637 0 1230.5146 203.9356@2.7799904 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16.966854 0 0 0 0 0 0 0 16.783228 0 0 0 1066.2736 1230.5146@9.971934 0 0 0 0 0 0 0 0 0 15.063101 0 0 16.554634 0 0 0 0 0 16.138351 16.308552 16.13615 0 0 0 0 0 0 280.9901 1066.2736@3.3119888 0 0 0 0 0 0 0 0 0 16.268724 0 0 0 0 0 0 0 0 0 0 16.088251 0 0 0 0 15.744177 0 673.3239 280.9901@2.79899 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2751.0664 673.3239@6.228967 0 15.244735 0 0 0 0 13.811875 0 0 12.3126 0 0 15.942858 0 0 0 0 0 11.771901 13.43567 12.767977 0 0 0 15.888647 0 0 262.0442 2751.0664@3.3389926 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.1456 262.0442@3.6259875 0 16.79176 0 0 0 0 15.312316 0 0 15.802845 0 0 16.254585 0 0 0 0 0 0 16.304102 16.015547 0 0 0 15.721499 16.024467 0 262.051 376.1456@9.380938 0 0 0 0 0 0 0 0 0 15.364135 0 0 14.929305 14.375108 0 0 0 0 0 0 0 0 0 0 15.559467 15.194373 0 1090.2213 262.051@0.9429993 15.2824 0 0 0 0 0 0 0 0 0 0 0 15.048572 0 0 15.510919 0 0 0 0 0 0 0 0 13.742941 0 0 357.0302 > limit null 6.799963 0 0 0 0 0 0 0 0 0 14.984107 14.121534 11.4998455 15.777948 15.410915 13.122504 14.389093 15.76399 12.271754 15.567005 15.571041 15.620935 12.575303 13.40886 13.4342375 0 0 0 253.887 357.0302@1.6289973 0 0 0 0 0 0 0 0 0 15.671514 13.469515 12.079818 15.801304 14.92342 12.758016 12.976922 14.98063 12.07715 0 0 0 0 0 0 0 0 0 115.0632 null 3.5069883 0 0 0 0 0 0 0 0 0 0 15.469706 11.473705 0 17.734041 0 15.596073 17.51883 0 17.464323 17.864216 17.582054 14.248224 15.274014 15.364682 18.465048 0 14.984953 331.9269 115.0632@6.3819675 0 0 0 0 0 0 0 0 0 14.831901 12.697837 0 17.838398 15.479622 0 0 16.025984 0 17.066153 17.378185 17.201052 0 0 0 0 0 0 164.9042 331.9269@2.5199935 15.4834385 14.642954 14.360504 0 0 0 0 0 0 0 0 0 0 14.184411 0 15.6826935 14.98753 14.875221 0 0 0 13.327973 0 0 0 0 0 209.997 164.9042@7.199958 0 14.158136 0 0 0 0 14.636285 0 0 14.6738615 0 0 13.954378 13.948459 0 0 12.993115 0 13.164907 0 12.97728 0 0 0 15.259854 15.69626 0 741.3112 209.997@2.0439956 14.615573 15.900466 15.1542635 0 16.95565 0 0 16.749424 16.519974 15.400979 15.765492 15.56855 0 16.77029 14.506432 14.952515 16.533772 15.516685 0 0 0 16.363947 16.57193 16.647148 0 0 0 2048.0486 741.3112@6.224967 0 15.152325 0 0 0 0 14.73455 0 0 13.402612 0 0 15.902563 0 0 0 0 0 0 12.209759 11.390169 0 0 0 15.359681 0 0 705.1314 2048.0486@3.3429885 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.9912 705.1314@4.4499817 0 0 0 0 0 0 0 0 0 13.67926 0 0 0 15.545899 0 0 0 0 14.964341 15.573824 15.973114 0 0 0 0 0 0 96.0223 308.9912@3.15799 0 0 0 0 0 0 0 0 0 0 15.386165 15.806902 0 0 15.582171 13.433064 0 15.435474 0 0 0 15.673006 15.594208 15.569588 0 0 0 553.096 96.0223@2.7869923 16.83978 0 16.924303 0 15.257608 16.097065 0 0 16.622852 0 16.623196 16.346739 0 0 16.63886 16.988352 0 16.401945 0 0 0 16.926237 16.426132 16.267336 0 0 16.638378 2849.0818 553.096@3.8859859 0 0 0 0 0 0 0 0 0 15.392955 0 0 13.922491 15.929189 0 0 15.431825 0 14.67513 15.227729 14.784635 0 0 0 0 0 0 442.0791 2849.0818@3.3249915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.9489 442.0791@6.904961 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.463013 11.926296 14.873108 0 0 0 0 0 0 155.9544 200.9489@2.0299957 15.1527195 12.007378 0 0 0 0 15.96154 14.607446 12.829128 0 11.644758 13.952104 14.255029 0 14.026524 15.139512 0 0 0 0 0 12.017157 0 13.262241 0 0 0 392.0545 155.9544@6.6609626 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.532355 0 0 0 16.6878 0 424.0375 392.0545@3.8459857 0 0 0 0 0 0 0 0 0 14.804736 0 0 14.975222 15.0599785 0 12.3958025 15.02622 13.122019 15.481295 15.494605 15.66955 0 0 0 0 0 0 323.9671 424.0375@4.460981 0 0 0 0 0 0 0 0 0 15.276415 0 0 16.253922 15.633052 0 0 14.205487 0 14.425151 15.1729355 14.800799 0 0 0 14.669826 14.6776085 0 442.0792 C15 H4 N2 O3 S2 0 0 0 0 0 0 0 0 0 16.011642 13.821076 13.627305 15.994553 14.613156 13.665225 13.745044 15.121533 13.519636 15.287964 15.104517 14.820727 12.996826 13.651724 13.755096 15.735926 14.782948 13.382084 2853.5833 442.0792@6.328966 0 0 0 0 0 0 0 0 0 0 16.459032 0 0 16.494465 16.122463 16.075876 15.809668 15.497446 0 16.350662 17.743368 15.7921295 16.186132 16.145674 0 0 0 298.0472 2853.5833@3.0569916 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.08 298.0472@7.6099544 0 0 0 0 0 0 0 0 0 16.145275 0 0 16.10734 0 0 0 0 0 15.748349 15.830638 15.7373 0 0 0 0 0 0 2858.0652 102.08@7.0489635 0 0 0 0 12.040289 0 15.250706 0 0 14.546171 0 0 15.592223 13.70109 0 0 14.013672 0 15.623395 15.629557 15.571664 0 0 0 15.891356 0 0 1168.6191 2858.0652@3.3409917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.0837 1168.6191@6.7709618 0 13.099676 0 0 0 0 15.03239 0 0 15.58505 13.244066 0 13.323899 13.632882 12.005976 0 11.740624 0 13.761551 15.184177 13.634471 12.004923 12.690871 12.715748 16.165771 13.926852 0 218.9824 175.0837@6.3839684 0 0 0 0 0 0 0 0 0 14.973967 0 0 17.881931 14.991123 12.00176 0 15.528546 0 16.665377 17.150768 17.033916 0 0 0 14.196986 0 0 131.9913 218.9824@6.6439714 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1298.4204 131.9913@7.1749554 0 0 0 0 0 0 0 0 0 15.812253 0 0 0 0 0 0 0 0 15.320907 0 15.485357 0 0 0 16.388538 14.778282 0 303.1082 > limit null 4.448982 :1 0 0 0 0 0 0 0 0 0 14.9516945 15.52943 15.773989 15.00637 14.14067 15.18708 0 14.031443 13.579315 15.644842 15.6514435 15.767745 14.013323 15.430878 15.579139 0 0 0 1119.6224 303.1082@9.020946 0 0 0 0 0 0 0 0 0 15.300245 0 0 15.800673 14.325024 0 12.950557 14.671209 0 13.860408 13.9416895 13.882546 0 0 0 14.155688 13.250891 0 1677.0283 1119.6224@6.527964 0 13.164122 0 0 0 0 12.273504 0 0 13.934981 0 0 15.645658 13.051549 0 0 12.903882 0 15.432541 15.785605 15.615572 0 0 0 15.263452 0 0 560.0436 1677.0283@2.6528819 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 980.2765 C17 H16 N6 O14 S 0 0 0 0 0 0 0 0 0 15.84784 14.537582 14.507113 12.717247 13.936729 14.619876 14.52943 13.887126 14.754992 13.718105 13.8636055 13.785554 14.646559 14.617065 14.700873 12.172739 0 0 475.0282 980.2765@3.8599856 0 0 0 0 0 0 0 0 0 15.745123 0 0 13.536005 14.068694 0 0 12.047123 0 14.90994 15.575036 15.301567 0 0 0 0 0 0 229.9736 C27 H5 N7 O S 0 0 0 0 0 0 0 0 0 14.692671 13.783509 13.903788 14.717998 14.529613 14.055113 0 14.940405 13.747773 15.689917 15.781769 15.6892605 12.2425785 13.464291 0 0 0 0 326.191 229.9736@7.2099586 0 0 0 0 0 0 0 0 0 16.533085 0 0 15.556805 14.8589525 0 0 14.849307 0 15.185107 0 0 0 0 0 15.529522 0 0 1012.2728 326.191@3.7019877 0 0 0 0 0 0 15.592458 0 0 14.519206 0 0 14.754679 0 0 0 0 0 0 0 0 0 0 0 16.13246 13.693922 0 2368.061 1012.2728@3.2989893 0 15.835532 0 0 0 0 16.2918 0 0 0 0 0 16.542927 0 0 0 0 0 16.203348 16.401896 16.05244 0 0 0 0 16.042364 0 270.0946 2368.061@3.2889924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1424.0421 270.0946@6.5019646 0 0 0 0 0 0 0 0 0 0 0 0 14.842498 0 0 0 0 0 0 0 0 0 0 0 12.923884 16.16243 0 130.0628 1424.0421@3.3069897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1168.6187 130.0628@2.3499944 0 0 0 0 0 0 0 0 0 0 16.309778 16.125574 0 0 15.815684 14.500717 0 15.128518 0 0 0 16.055792 16.343723 16.35958 0 0 16.054222 175.9611 1168.6187@6.808962 0 13.099676 0 0 0 0 15.03239 0 0 15.95265 13.244066 0 15.154462 14.322421 12.005976 11.942148 12.697837 0 13.876038 14.696696 14.553689 12.004923 12.690871 12.715748 16.165771 14.187197 0 217.9486 175.9611@6.2129693 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15.206976 14.924627 0 0 0 0 0 0 1090.5955 217.9486@7.203958 0 0 0 0 0 0 13.7549925 0 0 14.345821 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.856182 13.686938 0 472.088 1090.5955@6.513969 0 0 0 0 0 0 15.584169 0 0 17.16061 0 0 15.318367 0 0 0 0 0 14.20671 14.686391 14.582613 0 0 0 13.423903 0 0 167.9896 472.088@3.8549862 0 0 0 0 0 0 13.665114 0 0 0 15.883169 15.883764 0 17.3423 15.273358 0 16.910936 0 17.51666 17.46263 17.195267 13.163493 15.383232 15.594733 0 0 0 263.1422 167.9896@2.3249946 0 17.581451 17.227606 0 0 0 0 0 0 15.674468 13.900773 0 0 0 0 0 0 0 0 0 0 0 16.055876 12.079818 0 0 0 239.0997 263.1422@8.561949 0 0 0 0 0 0 0 0 0 19.217226 0 0 17.600239 16.253847 0 0 14.5364895 0 15.459496 0 0 0 0 0 0 0 0 294.057 C6 H15 N4 O6 null 6.3799663 :2 0 0 0 0 0 0 0 0 0 17.639008 15.58643 13.735133 20.533812 17.669216 14.65888 15.692915 18.049875 14.111869 19.379953 19.841751 19.65903 14.735186 15.165378 15.192331 16.22189 13.250594 0 138.0426 294.057@2.7719922 15.795126 0 15.07029 0 0 13.395668 0 0 15.282183 0 14.686665 15.013932 0 0 14.976743 15.273577 0 0 0 0 0 15.331757 0 0 0 0 15.094284 279.9884 Nicotinamide N-oxide 0 0 0 0 0 0 0 0 0 15.888553 13.608831 15.009654 15.67604 13.294333 14.289154 0 0 0 15.018678 15.368676 15.344089 13.836247 0 12.930922 15.528301 14.309546 13.2465925 512.0826 279.9884@7.6419544 0 13.33818 0 0 0 0 14.142028 0 0 15.365434 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.578727 0 257.0708 C15 H16 N10 O9 S 0 0 0 0 0 0 0 0 0 13.141947 15.678628 15.70647 13.948276 13.481295 15.599942 14.681514 13.954923 15.598692 0 0 0 15.733598 15.635491 15.682775 0 0 13.157347 294.0397 C15 H7 N5 0 0 0 0 0 0 0 0 0 15.606984 13.786576 0 0 14.957147 13.296056 0 14.89055 12.448632 15.351215 15.382962 15.29706 12.103616 0 12.731318 0 0 0 931.8478 294.0397@3.3949888 0 0 0 0 0 0 0 0 0 15.370176 0 0 15.705039 0 0 0 0 0 13.64847 13.224906 13.38694 0 0 0 12.178976 16.112053 0 1676.5271 931.8478@5.6869693 0 13.855842 0 0 0 0 15.765028 0 0 15.465343 0 0 14.889932 0 0 0 0 0 14.407932 14.501961 14.476556 0 0 0 14.873684 14.22468 0 539.955 1676.5271@3.3059897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.9933 539.955@3.837986 0 0 0 0 0 0 0 0 0 0 0 0 0 15.804812 0 0 15.286305 0 15.132138 0 15.3587885 0 0 0 0 0 0 1079.5232 174.9933@6.5599637 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15.767149 0 15.6949835 0 0 0 15.282726 0 0 1328.2386 1079.5232@3.3289912 0 0 0 0 0 0 17.008364 0 0 0 0 0 17.08571 0 0 0 0 0 0 16.921562 16.877775 0 0 0 17.089367 0 0 1305.2852 1328.2386@3.311989 0 14.770612 0 0 0 0 15.526561 0 0 15.773345 0 0 15.557464 0 0 0 0 0 15.558511 15.543515 15.346307 0 0 0 15.59409 14.904776 0 108.0425 1305.2852@3.3219893 0 15.514067 0 0 0 0 15.943133 0 0 16.331861 0 0 16.244623 0 0 0 0 0 16.129847 16.175005 16.133364 0 0 0 16.410036 15.82888 0 1017.6859 108.0425@2.789992 17.057844 0 16.638224 0 15.446534 16.108564 0 0 16.785913 0 16.80665 16.65213 0 0 16.884647 17.253662 0 16.713413 0 0 0 17.281368 16.527676 16.639015 0 0 16.982058 426.0721 1017.6859@3.3319898 0 15.247891 0 0 0 0 15.679727 0 0 15.9229555 0 0 15.931199 0 0 0 0 0 15.668995 15.7034445 15.653237 0 0 0 15.955196 15.316988 0 261.8796 426.0721@2.7889924 16.029825 0 0 0 15.1383915 15.537794 0 0 15.373986 0 15.494855 15.845736 0 0 16.185629 15.67659 0 15.917326 0 0 0 16.32708 15.775431 15.751727 0 0 16.528423 181.9875 261.8796@7.6269574 0 15.264883 14.740571 0 15.124969 15.508352 15.24585 15.350111 0 16.1546 15.579346 0 0 0 15.797762 15.698488 0 0 0 0 0 0 0 15.560184 0 14.565816 15.029287 391.125 181.9875@1.7739966 0 0 0 0 0 0 0 0 0 15.9924965 0 0 0 0 0 0 0 0 16.079838 16.047081 16.024923 0 0 0 0 0 0 802.1309 391.125@7.1959558 0 0 0 0 0 0 0 0 0 0 0 0 15.633648 13.993203 0 0 13.848134 0 14.435214 14.641656 14.407467 0 0 0 0 0 0 1186.0258 > limit null 6.8069615 0 0 0 0 0 0 0 0 0 15.688797 14.467286 13.617812 14.059768 14.154184 14.146728 14.393257 14.193832 14.034369 14.203118 13.853212 13.735345 13.954378 14.234817 14.240418 0 0 0 977.2706 1186.0258@3.0979905 0 16.602018 0 0 0 0 0 0 0 0 0 0 0 15.818133 0 0 15.579846 0 0 0 0 0 0 0 0 0 0 195.9124 977.2706@4.4509816 0 0 0 0 0 0 0 0 0 13.3841095 0 0 0 14.728453 0 0 13.354525 0 15.968038 15.518407 15.913754 0 0 0 0 0 0 144.0415 195.9124@7.108959 16.687143 0 15.94985 0 16.574772 15.232683 0 0 16.60824 0 0 16.341118 16.409473 0 14.058246 0 0 15.396771 0 0 16.490505 15.100456 0 0 13.210367 0 14.433846 466.0894 144.0415@8.581945 0 0 0 0 0 0 17.783274 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16.700235 16.589827 0 222.9097 466.0894@3.1559904 0 0 0 0 0 0 0 0 0 0 14.1552925 15.548942 0 0 14.472817 0 0 14.421999 0 0 0 14.281423 14.053502 14.029373 0 0 0 1885.5449 222.9097@2.5869932 16.56202 0 0 0 0 0 0 0 15.231521 0 0 16.317924 0 0 0 0 0 15.669605 0 0 0 0 0 0 0 0 0 695.6758 1885.5449@3.3299897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1267.0345 695.6758@3.30399 0 15.768882 0 0 0 0 16.52111 0 0 16.655027 0 0 16.595068 0 0 0 0 0 16.454702 16.465088 16.388807 0 0 0 16.547632 16.30937 0 179.057 1267.0345@3.3009894 0 0 0 0 0 0 16.716833 0 0 0 0 0 0 0 0 0 0 0 0 16.652803 16.535337 0 0 0 0 0 0 444.0934 C9 H9 N O3 0 0 0 0 0 0 0 0 0 15.335286 15.631745 15.596598 14.683927 15.493293 15.319955 13.087297 14.774992 14.827045 14.732591 15.046015 15.110687 15.076733 15.426986 15.333469 14.587425 15.403777 15.529827 1161.8066 444.0934@6.232967 0 0 0 0 0 0 0 0 0 15.286666 0 0 15.186888 0 0 0 0 0 13.445662 14.63498 14.246889 0 0 0 0 0 0 2797.0808 1161.8066@5.6969795 0 0 0 0 0 0 15.786628 0 0 15.320342 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.060443 12.802919 0 2776.067 2797.0808@3.080992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2611.5713 2776.067@3.320992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.1071 2611.5713@3.272993 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.0314 376.1071@5.6439724 0 0 0 0 0 0 0 0 0 14.954378 0 0 15.152443 14.50965 0 0 14.665947 0 14.546593 15.579522 14.804281 0 0 0 0 0 0 326.0003 138.0314@1.1970006 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 537.1142 C12 H8 N O8 S 0 0 0 0 0 0 0 0 0 15.629471 15.441128 14.719335 15.551348 15.430747 15.452498 14.918817 15.631092 15.449761 14.062299 13.368779 13.897845 0 0 11.338737 0 14.607214 0 337.1095 537.1142@6.6319637 0 0 0 0 0 0 0 0 0 13.613904 0 0 0 0 0 0 0 0 0 0 0 13.373001 0 0 0 0 0 1018.3524 337.1095@1.6359977 0 0 0 0 0 0 0 0 0 16.430223 0 0 16.474941 0 0 0 0 0 0 0 0 0 0 13.473579 0 0 0 657.8928 1018.3524@3.3059893 0 15.262829 0 0 0 0 15.860771 0 0 16.198406 0 0 16.083895 0 0 0 0 0 15.804761 15.924511 15.855379 0 0 0 16.070017 15.685899 0 216.8835 657.8928@5.93097 0 15.8071785 0 0 0 0 0 0 0 0 0 0 16.254807 15.119631 0 0 15.654244 0 14.328675 14.306916 14.373749 0 0 0 15.542488 16.353664 0 1373.0353 216.8835@3.7919862 0 0 15.919865 0 15.940703 0 0 15.482272 14.534789 0 0 0 0 0 0 14.85287 0 0 0 0 0 0 0 0 0 0 0 1256.6708 1373.0353@3.3429894 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.0295 1256.6708@6.86596 0 0 0 0 0 0 11.725366 0 0 14.84877 0 0 15.839992 13.228819 0 0 11.344296 0 13.977459 14.675626 14.414684 0 0 0 14.337691 0 0 488.1218 334.0295@5.9879675 0 0 0 0 0 0 17.024046 0 15.349696 16.88207 0 0 0 0 0 0 17.056595 0 0 0 0 0 0 0 18.379564 0 0 450.0501 488.1218@3.9049852 0 0 0 0 0 0 0 0 0 0 15.660192 15.890098 0 0 15.537401 0 0 15.179131 0 0 0 14.898696 15.148079 15.0872555 0 0 0 2027.5365 450.0501@4.4469824 0 0 0 0 0 0 0 0 0 16.26149 0 0 15.778591 14.641938 0 0 14.438337 0 15.648975 15.644672 15.558122 0 0 0 0 0 0 289.9936 2027.5365@3.3589923 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2320.0503 289.9936@3.7129862 0 0 0 0 0 0 0 0 0 14.213029 0 0 14.497664 0 0 0 0 0 0 0 0 0 0 0 0 0 0 473.9899 2320.0503@3.3259926 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317.9771 473.9899@1.0939989 0 0 0 0 0 0 15.64611 0 0 13.660665 0 0 14.941323 0 0 0 0 0 15.372967 11.850968 0 0 0 0 14.461927 0 0 873.6836 317.9771@6.7949586 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.875173 0 12.404077 0 0 0 12.143383 0 0 374.0924 873.6836@3.3159897 0 15.292717 0 0 0 0 15.817959 0 0 16.061499 0 0 15.931638 0 0 0 0 0 15.599593 15.716953 15.612465 0 0 0 15.803324 15.437818 0 2133.5422 374.0924@6.234967 0 13.1489525 0 0 0 0 0 0 0 18.84465 0 0 17.377974 13.885601 0 0 14.703309 0 15.411676 16.667887 16.933264 0 0 0 14.708329 12.8537 0 1187.5266 2133.5422@3.315993 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327.1178 1187.5266@3.3239906 0 15.581642 0 0 0 0 0 0 0 16.407982 0 0 16.298134 0 0 0 0 0 0 16.187874 16.176193 0 0 0 16.305687 15.885435 0 948.49 327.1178@7.2669554 0 13.868919 0 0 0 0 15.354215 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1065.7743 948.49@6.2339673 0 14.425937 0 0 0 0 13.968216 0 0 14.929767 0 0 15.476493 14.182317 0 0 11.85331 0 15.411544 15.969319 15.656229 0 0 0 16.492699 14.76865 0 436.2513 1065.7743@3.3369892 0 16.087152 0 0 0 0 16.556477 0 0 16.791773 0 0 16.848244 0 0 0 0 0 16.538841 16.57517 16.510054 0 0 0 16.49162 16.298492 0 1212.6447 436.2513@8.535945 0 0 0 0 0 0 0 0 0 15.629583 0 0 15.769476 16.096283 0 13.83012 15.980653 0 16.130047 16.00648 16.059006 0 0 0 0 0 0 1372.2865 1212.6447@6.8069615 0 13.67805 0 0 0 0 14.97446 0 0 16.635761 13.803626 0 16.588173 15.372594 12.486835 11.954559 13.853408 0 13.827839 14.063901 14.064658 12.277869 13.144977 13.107054 16.559826 14.876037 0 1886.0457 1372.2865@3.353989 0 0 0 0 0 0 15.698569 0 0 16.156578 0 0 16.003298 0 0 0 0 0 15.812177 15.733386 15.786066 0 0 0 15.979671 0 0 932.8656 1886.0457@2.4492338 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 891.2239 932.8656@3.4039886 0 16.047209 0 0 0 0 17.482792 0 0 16.609005 0 0 13.622968 0 0 0 0 0 16.09414 16.326729 16.220264 0 0 0 17.163837 16.174185 0 1416.2662 891.2239@3.7669866 0 0 0 0 0 0 0 0 0 16.174692 0 0 14.980854 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1679.518 1416.2662@3.3599894 0 0 0 0 0 0 0 0 0 16.693419 0 0 16.453367 0 0 0 0 0 16.399479 16.503035 16.398191 0 0 0 16.578756 0 0 310.9884 1679.518@3.3369915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.0031 310.9884@3.15499 0 0 0 0 0 0 0 0 0 0 14.88479 15.249966 0 0 14.894723 13.068611 0 14.720885 0 0 0 0 15.315716 15.358102 0 0 0 168.9599 166.0031@2.0789957 16.32899 0 0 0 0 0 0 0 0 0 0 16.902306 0 0 0 0 0 16.892519 0 0 0 0 0 0 0 0 0 1320.4308 168.9599@3.6679878 0 0 0 0 0 0 16.018702 0 0 12.755305 0 0 13.15861 0 0 0 0 0 13.023062 12.945809 0 0 0 0 17.4543 16.786945 0 150.0344 1320.4308@3.3359892 0 15.023364 0 0 0 0 15.802945 0 0 16.33223 0 0 16.16828 0 0 0 0 0 15.989993 0 15.98355 0 0 0 16.155373 15.366186 0 949.0138 150.0344@1.9209964 0 13.271171 12.458663 0 14.73825 0 15.655139 14.083728 13.338876 15.348071 0 0 15.4388895 15.380427 13.981032 14.163807 15.355936 14.709407 15.870461 15.886126 15.921609 0 0 0 15.884004 15.787163 14.3245325 655.3732 949.0138@3.353989 0 15.33971 0 0 0 0 15.995258 0 0 16.165691 0 0 16.159515 0 0 0 0 0 15.937213 16.007837 15.841859 0 0 0 16.072405 15.849626 0 2665.061 655.3732@8.572943 0 0 0 0 0 0 12.919049 0 0 12.108198 0 0 15.416599 0 0 0 0 0 14.886125 15.213787 15.041359 0 0 0 14.221965 0 0 1672.0391 2665.061@3.3459916 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.1918 1672.0391@3.2999923 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16.230621 0 0 2752.0632 326.1918@2.794992 14.651725 0 0 0 0 15.859851 0 0 14.349281 0 14.757911 14.278884 0 0 14.277287 13.874598 0 12.5919895 0 0 0 14.832692 15.717087 0 0 0 15.916253 486.0139 2752.0632@3.341992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1050.3597 486.0139@3.7069888 0 0 0 0 0 0 15.555608 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.933 1050.3597@3.3169897 0 15.216595 0 0 0 0 15.67085 0 0 15.604148 0 0 15.9607935 0 0 0 0 0 15.561885 15.632399 15.506121 0 0 0 15.825705 15.518714 0 242.0897 250.933@4.1439834 0 0 0 0 0 0 0 0 0 0 0 0 11.865734 0 0 0 16.8437 0 17.030819 17.024414 0 0 0 0 0 0 0 434.045 Thymidine C00214 0 0 0 0 0 0 0 0 0 15.615802 15.289226 15.177731 15.028467 14.979246 14.774478 13.036517 13.958824 13.742624 14.3899 14.68535 14.578136 13.438663 13.815984 13.647459 14.832347 14.945215 14.626735 812.3852 C15 H10 N6 O10 0 0 0 0 0 0 0 0 0 15.217124 14.0394335 13.896333 15.373307 14.875125 14.340685 13.002463 15.065669 14.219546 0 0 0 0 0 0 0 0 0 436.0517 812.3852@6.2299657 0 14.971139 0 0 0 0 13.0869665 0 0 0 0 0 15.549032 0 0 0 0 0 0 12.834274 11.566529 0 0 0 15.59009 0 0 583.1199 436.0517@6.082969 0 0 0 0 0 0 0 0 0 0 0 0 11.643856 13.222191 0 0 13.752799 0 15.488216 15.257831 15.567629 0 0 0 0 0 0 1080.5673 583.1199@6.585965 0 0 0 0 0 0 0 0 0 13.954378 0 0 14.564329 13.628332 0 0 14.263928 0 15.2946205 15.176796 15.340789 0 0 0 0 0 0 265.0794 1080.5673@6.519965 0 13.525765 0 0 0 0 14.579845 0 0 15.62893 0 0 15.727575 14.721847 0 0 0 0 15.312813 15.54593 15.370653 0 0 0 15.525031 14.730948 0 1015.69 265.0794@8.53202 0 14.176017 0 0 0 0 0 0 0 13.504696 0 0 15.892922 14.445856 0 0 0 0 0 13.451082 0 0 0 0 16.222607 14.54816 0 1347.7804 1015.69@3.2969892 0 14.717034 0 0 0 0 15.233619 0 0 15.937558 0 0 15.636482 0 0 0 0 0 15.496542 15.541581 15.45018 0 0 0 15.669771 14.970915 0 260.9693 1347.7804@3.3259902 0 0 0 0 0 0 16.193756 0 0 0 0 0 0 0 0 0 0 0 0 0 16.264956 0 0 0 0 15.943637 0 481.2619 260.9693@1.729997 0 0 0 0 0 0 17.373808 0 0 0 0 0 0 0 0 0 0 0 18.06124 17.98692 0 0 0 0 18.129747 0 0 655.5341 481.2619@8.568946 0 0 0 0 0 0 12.946723 0 0 12.948367 0 0 15.413462 0 0 0 0 0 14.549303 14.879009 14.779155 0 0 0 14.123313 0 0 179.0149 655.5341@2.9139924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 999.8354 179.0149@6.6389656 0 0 14.795634 0 0 14.537947 15.96434 0 0 15.626422 14.6322565 0 0 15.944095 14.623425 14.424364 0 0 0 13.0443945 13.407665 0 14.627021 14.678049 16.219566 16.909506 0 306.9265 999.8354@5.694977 0 0 0 0 0 0 15.490945 0 0 15.218563 0 0 14.247409 12.719603 0 0 0 0 13.878051 13.995678 0 0 0 0 0 13.614941 0 1417.0342 306.9265@2.7109928 17.509737 0 17.916464 0 16.05091 16.80052 13.322069 18.035599 17.646101 12.241388 17.569492 17.63036 12.101976 14.189748 17.567123 17.789845 14.284824 17.650084 13.190596 12.030323 0 17.477474 17.129616 17.056639 0 0 17.743881 456.0489 1417.0342@3.3299894 0 16.074413 0 0 0 0 16.78762 0 0 17.093521 0 0 16.952595 0 0 0 0 0 16.68892 16.77543 16.77503 0 0 0 0 16.524939 0 774.1961 C13 H16 N2 O16 0 0 0 0 0 0 0 0 0 14.995458 13.324182 12.798067 15.118658 14.25665 13.060358 12.825157 14.197293 12.878051 14.809014 15.055707 14.9649725 12.714246 12.998239 13.208539 15.537037 14.96601 12.7334385 281.9993 774.1961@4.4529824 0 0 0 0 0 0 0 0 0 0 15.406604 15.505688 0 12.994884 15.288722 13.071295 13.60548 14.931661 12.635038 0 0 15.300317 15.376973 15.394228 0 0 0 2806.069 281.9993@1.2149986 15.4449835 0 0 0 0 0 13.967857 0 0 12.422853 0 0 14.004484 0 0 13.267665 0 0 14.126946 0 12.540613 14.977504 12.658658 0 13.994088 0 12.552188 2022.5436 2806.069@3.3319917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 455.0626 2022.5436@3.2289934 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1080.5671 455.0626@1.0929983 15.883241 0 0 0 0 0 14.459367 0 0 12.867278 0 0 14.963573 0 0 14.270441 0 0 15.631575 12.299495 0 14.367893 0 0 14.587661 0 0 1163.6476 1080.5671@6.519965 0 13.525765 0 0 0 0 14.579845 0 0 14.546111 0 0 15.727575 14.721847 0 0 0 0 15.312813 15.54593 15.370653 0 0 0 15.525031 14.730948 0 265.079 1163.6476@6.5769644 0 13.938018 0 0 0 0 13.303353 0 0 14.623767 0 0 16.078129 14.064742 0 0 13.600842 0 16.015654 16.223644 15.560422 0 0 0 15.409988 0 0 1011.0317 265.079@7.163958 0 14.208464 0 0 0 0 13.265176 0 0 15.120562 0 0 12.259154 13.756764 0 0 0 0 0 0 0 0 0 0 0 0 0 818.4551 1011.0317@3.6399877 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16.572123 0 0 0 0 16.62338 670.2371 818.4551@8.865943 0 0 0 0 0 0 15.598401 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.179053 13.531869 0 651.9193 670.2371@6.2309666 0 14.441712 0 0 0 0 15.245294 0 0 14.156241 0 0 15.263857 0 0 0 0 0 0 0 0 0 0 0 14.46563 0 0 1372.041 651.9193@1.1179992 17.326183 17.413744 0 0 0 0 0 0 0 0 0 17.458782 0 0 17.349169 0 0 0 0 0 16.954594 13.927685 17.513897 16.148577 17.145952 0 0 105.0432 1372.041@3.325989 0 15.431107 0 0 0 0 16.022562 0 0 16.237844 0 0 16.205793 0 0 0 0 0 15.89794 15.885911 15.917092 0 0 0 16.200516 15.796927 0 439.0193 105.0432@7.1249614 0 15.58176 0 0 0 0 0 0 0 0 0 0 16.546638 0 0 0 15.548039 0 14.384851 0 14.350663 0 0 0 0 0 0 1321.2612 439.0193@3.8269863 0 0 0 0 0 0 0 0 0 16.834705 0 0 16.45738 0 0 0 0 0 0 0 0 0 0 0 13.518161 12.487589 0 412.0762 1321.2612@3.2579894 0 0 0 0 0 0 0 0 0 0 0 0 16.238909 0 0 0 0 0 16.129404 0 16.174417 0 0 0 0 16.003166 0 434.024 412.0762@6.792963 0 0 0 0 0 0 0 0 0 12.416269 0 0 15.24027 14.514714 0 0 14.81017 0 15.330181 15.27405 15.313131 0 0 0 0 0 0 432.0299 434.024@7.4939556 0 0 0 0 0 0 0 0 0 13.345129 0 0 15.249928 12.754679 0 0 14.685679 0 15.252333 15.139751 15.198713 0 0 0 0 0 0 1702.5342 432.0299@6.7939634 0 0 0 0 0 0 0 0 0 0 0 0 15.141029 14.401212 0 0 14.869305 0 15.287459 15.057569 15.365673 0 0 0 0 0 0 470.1253 1702.5342@3.298992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 840.5105 470.1253@6.041972 0 14.009916 11.608718 0 0 11.547376 15.078775 0 0 14.760616 11.367961 0 15.111911 0 0 0 13.202889 0 0 0 0 0 11.365775 11.5807295 0 14.237061 0 698.2132 840.5105@3.24599 0 16.2423 0 0 0 0 16.662209 0 0 0 0 0 0 15.144777 0 0 15.295195 0 0 0 16.563925 0 0 0 0 0 0 945.2667 698.2132@3.7349868 0 0 0 0 0 0 0 0 0 15.083729 0 0 14.30599 0 0 0 0 0 0 0 0 0 0 0 0 0 0 982.2753 945.2667@3.0289905 0 0 0 0 0 0 0 0 0 0 0 0 0 14.4907255 0 0 14.594033 0 0 0 0 0 0 0 0 0 0 2130.5503 > limit null 4.4439816 0 0 0 0 0 0 0 0 0 15.0684 14.881974 14.946312 15.309938 14.318826 14.847008 0 14.439442 14.215837 14.634414 14.686884 14.736138 14.582788 14.906702 14.904212 0 0 0 1402.3363 2130.5503@3.2919915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137.8985 1402.3363@6.7919617 0 0 0 0 0 0 0 0 0 0 0 0 15.187198 13.821177 0 0 14.785963 0 15.429504 15.317696 15.436354 0 0 0 0 0 0 1092.2743 137.8985@7.615955 0 16.725992 14.296057 0 15.655782 15.47978 17.937563 15.528394 0 18.322725 15.821401 0 17.846035 0 15.331791 15.853017 0 0 16.179928 11.584023 0 15.51459 15.7052 15.595461 17.219055 18.52383 14.586253 1028.2798 1092.2743@3.3299894 0 15.831604 0 0 0 0 16.432102 0 0 16.638323 0 0 16.700657 0 0 0 0 0 16.413033 16.419483 16.392838 0 0 0 16.566246 16.104824 0 1319.6318 > limit null 4.4509816 0 0 0 0 0 0 0 0 0 14.658379 13.802113 13.729727 14.72675 14.81958 13.487212 0 14.27263 12.172739 15.118739 15.422066 15.386435 12.513973 13.62388 13.875654 0 0 0 299.9959 1319.6318@3.340989 0 15.661054 0 0 0 0 16.295105 0 0 16.467861 0 0 16.438532 0 0 0 0 0 16.300175 16.399544 16.297436 0 0 0 16.551739 16.002377 0 2632.0757 299.9959@3.4199889 0 0 0 0 0 0 0 0 0 15.381745 0 0 15.582759 0 0 0 0 0 13.636284 13.004045 13.246889 0 0 0 0 15.6289015 0 1046.5698 2632.0757@3.278992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.0725 1046.5698@6.3439655 0 0 0 0 0 0 14.386603 0 0 16.59718 0 0 15.735715 0 0 0 0 0 13.616089 14.721901 13.188125 0 0 0 13.20151 0 0 343.2358 384.0725@3.3949888 0 0 0 0 0 0 0 0 0 15.247185 0 0 15.374326 0 0 0 0 0 12.5610485 12.1325 12.425741 0 0 0 12.190751 16.07913 0 2316.0579 343.2358@3.5229878 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15.282256 15.704092 15.674993 0 0 0 0 0 0 714.029 2316.0579@3.3239915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 403.0421 714.029@6.421966 0 0 0 0 0 0 0 0 0 0 13.410981 0 15.643292 14.579316 0 0 15.029459 0 15.644053 15.739412 15.684447 11.471676 0 0 0 0 0 2860.0684 403.0421@4.446982 0 0 0 0 0 0 0 0 0 15.773037 0 0 14.615055 13.239897 0 0 12.579081 0 13.869787 13.818183 13.778899 0 11.658657 12.019243 12.640019 0 0 501.1178 2860.0684@3.341992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 948.5131 501.1178@6.678963 0 0 0 0 0 0 0 0 0 13.439571 0 0 14.642108 13.459175 0 0 14.222645 0 15.563524 15.288144 15.483879 0 0 0 0 0 0 2692.5686 948.5131@3.3159897 0 15.786219 0 0 0 0 16.290415 0 0 16.445177 0 0 16.215609 0 0 0 0 0 16.03701 16.184177 16.081295 0 0 0 16.464148 15.902069 0 236.9255 2692.5686@3.326991 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.9694 236.9255@3.7359865 0 0 0 0 0 0 15.25174 0 0 18.274101 0 0 18.859083 14.308411 0 0 0 0 15.702687 0 14.944712 13.7997875 0 0 14.757494 18.06381 0 327.9056 260.9694@3.421989 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.482807 13.661666 0 0 0 0 0 0 0 686.2088 327.9056@3.5729873 0 14.722007 16.857859 0 17.176008 0 14.068191 16.913158 17.486992 14.727495 0 17.150213 14.94311 0 17.40637 17.495285 0 17.501705 0 0 0 17.19999 17.456755 17.433521 14.173366 13.292034 17.276516 540.0696 C33 H34 N8 O5 S2 null 6.070969 0 0 0 0 0 0 0 0 0 18.18005 16.121939 15.0868 18.582756 17.575443 15.496262 15.914175 17.643244 14.98384 18.293116 18.370087 18.357973 15.339676 15.771205 15.722462 14.894913 14.048572 0 732.3419 540.0696@1.6539972 0 0 0 0 0 0 0 0 0 15.183248 0 0 15.248594 13.552189 0 0 13.6585455 0 0 0 0 0 0 0 0 0 0 2768.0735 732.3419@3.320989 0 14.3081255 0 0 0 0 14.904163 0 0 15.635208 0 0 15.184177 0 0 0 0 0 15.171763 14.928518 15.044309 0 0 0 15.239488 14.809869 0 2771.5847 2768.0735@3.2989914 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 980.3549 2771.5847@3.0669918 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2158.5432 980.3549@3.3589895 0 0 0 0 0 0 15.957691 0 0 16.168026 0 0 16.029114 0 0 0 0 0 0 15.827912 15.820977 0 0 0 15.896972 15.453625 0 641.3785 2158.5432@3.3409917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1009.2507 641.3785@8.599946 0 12.768598 0 0 0 0 13.057992 0 0 12.553869 0 0 15.5524 13.300639 0 0 13.368234 0 14.301282 14.605075 14.568134 0 0 0 14.825207 0 0 2091.6733 1009.2507@3.7999866 0 0 0 0 0 0 0 0 0 13.784123 0 0 14.342353 0 0 0 0 0 0 0 0 0 0 0 0 0 0 874.3493 2091.6733@5.6939745 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2227.6472 874.3493@3.3289893 0 15.166907 0 0 0 0 15.974931 0 0 16.228556 0 0 15.952287 0 0 0 0 0 15.830911 15.785733 15.739859 0 0 0 16.01794 15.431758 0 259.9836 2227.6472@5.7019753 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1106.0248 259.9836@7.2259583 0 12.738726 0 0 0 0 16.94138 15.192793 0 17.033186 14.706927 0 13.176173 0 0 0 0 0 0 13.323477 0 14.486333 15.216935 13.288144 13.171802 14.411644 14.674248 2743.5745 1106.0248@3.2539892 0 15.927708 0 0 0 0 16.62178 0 0 0 0 0 0 15.23971 0 0 0 0 16.41518 16.49598 16.468386 0 0 0 0 16.279013 0 254.0058 2743.5745@3.2789917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 479.1342 254.0058@2.0519958 0 0 13.417062 0 0 16.355299 16.764807 15.9770565 16.046442 0 14.0785675 0 0 16.088892 0 0 15.141229 14.055028 16.952639 0 17.02292 14.765699 0 15.818632 0 0 16.377567 244.0436 479.1342@6.672964 0 0 0 0 0 0 0 0 0 13.782078 0 0 14.842203 13.559018 0 0 14.116019 0 15.502055 15.4447565 15.510239 0 0 0 0 0 0 1193.659 244.0436@1.1379988 15.336332 0 11.693051 0 0 0 13.386132 11.876901 0 0 11.3531475 11.75614 13.665447 0 0 12.599913 0 0 13.129605 0 0 14.094325 12.251187 11.738092 14.017157 0 0 1678.0286 1193.659@6.655961 0 0 0 0 0 0 0 0 0 12.977817 0 0 14.761239 0 0 0 0 0 15.047295 15.237397 15.275724 0 0 0 13.264883 0 0 322.0107 1678.0286@2.5159934 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 838.3477 322.0107@3.6369874 0 13.570211 0 0 0 0 15.642841 0 0 15.982214 0 0 16.407217 16.306667 0 0 16.222134 0 17.368584 17.381466 17.247185 0 0 0 15.9032 16.17057 0 698.18 838.3477@3.0259914 0 0 0 0 0 0 0 0 0 16.764664 0 0 0 15.48098 0 0 15.724887 0 0 0 0 0 0 0 0 0 0 214.0218 698.18@3.867986 0 0 0 0 0 0 0 0 0 0 14.498849 14.282436 0 14.297991 0 0 0 0 15.188743 15.377346 15.451501 0 0 13.868534 0 0 0 2636.5508 214.0218@0.8509995 0 13.439052 15.574001 0 0 0 12.921655 13.425871 15.753687 13.541823 13.393658 0 14.952332 0 0 12.96398 15.575598 12.500842 11.950556 0 15.016285 14.169298 0 0 13.482808 0 0 2157.5469 2636.5508@3.291988 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 472.0877 2157.5469@3.2949924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.95 472.0877@2.5779932 14.163257 0 0 0 0 0 0 0 15.443299 0 0 13.823566 0 11.642955 0 0 0 14.472628 0 0 0 0 0 0 0 0 0 206.0047 205.95@2.015996 16.263819 13.923421 16.429733 0 16.363638 16.736574 16.248707 0 0 0 16.202486 16.446777 0 0 16.294352 0 0 16.057928 16.325623 16.227541 16.337395 16.327833 0 0 0 16.341433 0 1017.0202 C3 H6 N6 O S2 0 0 0 0 0 0 0 0 0 15.201128 13.107381 12.672868 15.221171 14.024014 13.07598 12.758224 14.144978 0 13.796749 13.7185335 13.810471 12.83111 13.36071 13.346652 14.714406 14.4121065 12.836642 1104.0293 1017.0202@3.3369892 0 15.448084 0 0 0 0 16.173073 0 0 16.4075 0 0 16.21263 0 0 0 0 0 15.870388 16.026134 15.988041 0 0 0 16.196083 15.84894 0 697.6724 1104.0293@3.3289897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 696.1801 697.6724@3.2829895 0 15.051421 0 0 0 0 15.308553 0 0 0 0 0 15.617294 13.90115 0 0 0 0 15.501962 15.420651 15.352905 0 0 0 15.789355 15.4334545 0 754.1382 C31 H20 N16 O5 0 0 0 0 0 0 0 0 0 16.457108 15.481136 15.210824 16.907982 16.775019 15.160738 12.812578 16.036451 14.418116 17.129242 17.285944 17.33011 14.5604515 15.369869 15.396839 11.743994 11.420486 0 299.1213 754.1382@4.4599805 0 0 0 0 0 0 0 0 0 0 0 0 15.34596 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2633.0754 299.1213@7.1539564 0 14.045248 0 0 0 0 14.887982 0 0 14.451211 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 875.0137 2633.0754@3.3169897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.0727 875.0137@3.320989 0 15.422066 0 0 0 0 15.817159 0 0 16.142506 0 0 16.057505 0 0 0 0 0 15.809944 16.00411 15.869906 0 0 0 16.098566 15.759056 0 435.9921 384.0727@2.7069929 0 0 0 0 0 0 0 0 0 15.260516 0 0 15.016591 13.87479 0 0 14.497602 0 0 0 0 0 0 0 13.706172 0 0 97.9302 435.9921@4.467982 0 0 0 0 0 0 0 0 0 15.729169 0 0 14.2968445 15.131093 0 0 13.954287 0 15.094778 14.738936 15.057822 0 0 0 0 12.103944 0 708.136 97.9302@2.7129927 0 0 17.824337 0 0 13.25015 0 0 0 14.073639 13.973877 0 0 0 14.81298 15.528546 12.726218 0 13.424167 0 0 0 12.8792 13.585432 13.89945 0 13.688688 188.9484 708.136@3.844986 0 0 0 0 0 0 0 0 0 15.509218 14.000969 14.263049 14.939395 15.473166 13.01646 0 14.81973 0 15.453207 15.810924 15.725393 0 0 0 0 0 0 2722.561 188.9484@6.2399716 0 0 14.168045 0 0 14.774375 0 15.027733 13.504446 0 0 0 0 0 0 0 0 14.558002 0 0 0 14.655699 14.844314 0 0 0 0 131.0939 2722.561@3.3239925 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 860.3975 131.0939@6.820963 0 0 0 0 0 0 16.231464 11.375039 0 17.190317 14.256947 0 13.017331 0 0 0 13.016635 0 0 13.380732 0 11.927778 12.981211 0 14.532844 11.483312 13.529186 165.9907 860.3975@9.954933 0 0 0 0 0 0 0 0 0 13.148 0 0 16.597965 14.168673 0 0 0 0 0 0 0 0 0 0 0 0 0 335.9288 165.9907@2.033996 16.058498 0 16.726845 0 0 0 0 0 0 0 0 0 0 0 0 16.349644 0 0 0 0 0 0 0 0 0 0 0 393.0973 335.9288@5.76897 0 14.788209 0 0 0 0 15.502956 0 0 15.183674 0 0 15.424363 0 0 0 0 0 13.1339445 13.889694 0 0 0 0 15.506152 15.277723 0 75.9499 C13 H15 N9 O4 S 0 0 0 0 0 0 0 0 0 0 15.104067 14.899121 0 13.944254 15.1787815 13.634925 14.05452 14.743309 14.458279 13.927962 14.189362 15.013018 15.120399 15.022064 0 0 0 258.8265 75.9499@3.2989893 0 15.757598 0 0 0 0 16.030537 0 0 0 0 0 16.368881 0 0 0 0 0 0 16.279882 16.276651 0 0 0 0 16.042065 0 472.9566 258.8265@0.99299926 0 0 14.071295 0 14.2818575 13.45892 0 12.194757 14.049507 15.071337 0 14.166554 14.3103285 13.820079 14.865829 15.13667 15.100702 14.449213 14.556984 13.950374 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0 12.892353 0 0 0 299.9961 1036.6877@3.3369892 0 14.867713 0 0 0 0 15.409591 0 0 15.798852 0 0 15.529125 0 0 0 0 0 15.219433 15.392486 14.799838 0 0 0 15.599564 15.170708 0 216.8838 299.9961@2.617993 0 0 0 0 0 0 0 0 0 15.556537 0 0 15.014805 0 0 0 0 0 0 0 0 0 0 0 0 0 0 713.131 216.8838@3.0479908 0 0 0 0 0 0 0 0 0 0 0 13.896805 0 0 0 0 0 12.783203 0 0 0 15.069911 0 0 0 0 0 2345.55 713.131@3.8529859 0 0 0 0 0 0 0 0 0 0 14.603568 15.239784 0 0 0 0 0 12.833284 0 0 0 0 14.1710205 0 0 0 0 767.0182 2345.55@3.3239915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.9383 767.0182@3.324989 0 14.085141 0 0 0 0 15.167105 0 0 15.482398 0 0 15.065373 0 0 0 0 0 15.031572 15.019852 14.962806 0 0 0 0 14.8191805 0 424.038 314.9383@7.7129526 0 0 14.414156 0 14.523439 14.337621 0 14.640188 0 0 14.782998 0 0 0 14.514097 14.975355 0 15.085638 0 0 0 14.599971 14.491666 14.670047 0 0 14.522029 2696.0637 424.038@4.4109817 0 0 0 0 0 0 0 0 0 15.276415 0 0 16.253922 15.633052 0 0 14.205717 0 13.781053 14.502398 14.178587 0 0 0 14.669826 14.6776085 0 288.0955 2696.0637@3.0199924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 426.0342 Iprobenfos C15230 0 0 0 0 0 0 0 0 0 15.13639 14.13242 14.066006 14.559137 14.068526 13.66467 0 13.249261 0 13.553629 13.9200735 13.809165 12.113417 0 12.58684 14.023061 14.06078 13.164435 2375.5496 426.0342@4.4589815 0 0 0 0 0 0 0 0 0 15.01959 0 0 16.352648 15.098649 0 0 0 0 13.602931 14.679646 14.47231 0 0 0 14.243918 14.172584 0 979.6893 2375.5496@3.361989 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 797.2116 979.6893@3.306989 0 14.924812 0 0 0 0 15.584757 0 0 15.691552 0 0 15.708868 0 0 0 0 0 15.416863 15.520189 15.457061 0 0 0 15.519698 15.176368 0 313.9159 797.2116@6.560965 0 0 0 0 0 0 0 0 0 0 0 0 13.861862 12.439051 0 0 13.260184 0 15.118292 14.912936 14.928194 0 0 0 0 0 0 2153.0576 313.9159@2.4989939 15.278267 13.117319 15.023842 0 0 0 0 0 11.962895 0 14.56653 14.75567 0 0 13.231071 15.079235 13.720886 14.693706 0 0 0 0 12.028597 12.617467 0 0 0 1427.7924 2153.0576@3.3169916 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.9455 1427.7924@3.3189933 0 0 0 0 0 0 16.470818 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2859.0613 159.9455@5.8509703 0 14.324813 0 0 0 0 15.016243 0 0 14.417589 0 0 14.256062 0 0 0 0 12.946906 0 0 0 0 12.145615 12.95456 14.192756 14.684693 0 256.8877 2859.0613@3.3539915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2662.0674 256.8877@7.6379523 0 15.327061 15.593099 0 15.227803 15.041359 0 14.50426 0 11.956375 15.203195 0 0 0 14.68069 15.7479315 0 14.27088 0 0 0 14.474594 14.8469095 15.171568 14.070373 12.773552 14.046271 508.066 2662.0674@3.3409917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1014.1623 508.066@7.4689565 0 0 0 0 0 0 0 0 0 0 0 0 13.388824 0 0 12.919981 14.7968 0 14.760616 14.632314 14.778693 0 0 0 0 0 0 266.1222 1014.1623@7.2719555 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.807054 0 14.978844 0 15.009435 0 0 0 14.9706 0 0 1036.5411 266.1222@8.678946 0 0 0 0 0 0 0 0 0 15.318613 0 0 0 14.887601 0 0 14.951878 0 15.5625105 15.395267 15.520097 13.072133 0 0 0 0 0 179.9579 1036.5411@6.5139647 0 12.095397 0 0 0 0 12.860117 0 0 14.885601 0 0 14.950282 12.132179 0 0 0 0 14.428687 15.37904 14.981344 0 0 0 14.272338 13.147523 0 527.0831 179.9579@2.3809943 0 14.320095 0 0 0 0 0 0 0 0 14.721686 0 0 0 0 15.163453 13.08298 0 0 0 0 11.424167 0 14.449859 0 0 0 2834.068 527.0831@6.591964 0 14.092343 0 0 0 0 0 0 0 0 0 0 13.982549 13.927778 0 0 13.260184 0 13.095563 13.210824 0 0 0 11.799281 14.990681 0 0 506.0197 2834.068@3.080992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.0976 506.0197@1.1499984 15.203386 0 0 0 0 0 12.429406 0 11.347622 0 0 0 13.119266 0 0 13.08165 0 0 0 0 0 14.944208 12.24674 11.776844 12.080818 0 0 1415.5337 393.0976@3.879986 0 0 0 0 0 0 0 0 0 0 15.402612 15.548039 0 0 15.240194 0 0 12.415213 0 0 0 14.678049 15.142665 15.132781 0 0 0 249.9287 1415.5337@3.3079894 0 15.613502 0 0 0 0 16.426167 0 0 0 0 0 0 0 0 0 0 0 16.150381 0 16.339293 0 0 0 0 0 0 1370.0479 249.9287@3.370989 0 0 0 0 0 15.675103 0 0 0 0 0 15.9057865 0 0 0 13.085472 0 0 0 0 0 0 0 16.216158 0 0 16.956558 322.0177 1370.0479@3.2809894 0 14.919887 0 0 0 0 15.74094 0 0 16.227165 0 0 16.193813 0 0 0 0 0 15.871015 15.863121 15.864911 0 0 0 0 14.691362 0 238.0978 322.0177@2.0529954 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.0751 238.0978@6.654961 0 0 0 0 0 0 0 0 0 0 0 0 0 13.256651 0 11.74231 14.192678 0 14.563733 14.390505 14.342144 0 0 0 14.955695 13.023062 0 270.095 294.0751@3.4219885 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.65704 14.809216 14.85482 0 0 0 0 12.82277 0 480.0052 C9 H18 O9 null 3.4289892 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17.821545 18.372793 17.962206 15.351871 16.88948 17.191233 0 0 17.554552 3173.0962 480.0052@4.4529886 0 0 0 0 0 0 0 0 0 13.492855 0 0 0 0 0 0 0 12.121858 0 0 0 0 0 0 0 0 0 2106.0442 3173.0962@3.3169916 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 847.136 2106.0442@2.588993 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1036.3083 847.136@7.2869573 0 0 0 0 0 0 0 0 0 0 0 0 14.972755 13.369461 0 0 14.00088 0 14.859875 14.878339 14.927221 0 0 0 14.678049 0 0 642.0257 1036.3083@4.4519835 0 0 0 0 0 0 0 0 0 0 14.737723 14.898789 0 11.648808 14.717088 0 12.920166 13.822472 12.112113 0 11.718961 14.224153 14.7151575 14.76425 0 0 0 489.0431 642.0257@1.0969989 14.397006 0 0 0 0 0 11.921842 0 0 0 0 0 13.058837 0 0 12.97728 0 0 0 0 0 14.595316 0 0 0 0 0 1081.0205 489.0431@6.797961 0 0 0 0 0 0 0 0 0 0 0 0 14.408595 14.56653 0 11.795228 15.013671 0 15.004616 14.872819 15.044436 0 0 0 0 0 0 92.9748 1081.0205@3.270989 0 15.699112 0 0 0 0 16.350836 0 0 0 0 0 16.479197 14.899828 0 0 14.845833 0 16.17631 0 0 0 0 0 16.45039 15.984663 0 493.067 92.9748@3.3019898 0 15.988596 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16.408014 0 16.534927 0 0 0 0 16.517363 0 837.5162 493.067@3.8459857 0 0 0 0 0 0 0 0 0 15.630779 0 0 15.211546 14.027647 12.079152 0 13.766529 0 14.85287 15.142625 14.866651 0 0 0 0 0 0 2370.554 837.5162@2.4779923 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2210.054 2370.554@3.320992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1896.5219 2210.054@3.2919927 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.9698 1896.5219@3.2869928 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1170.6198 260.9698@7.1599603 0 0 0 0 0 0 0 0 0 0 0 0 15.229157 0 0 0 0 0 0 0 13.043881 0 0 0 14.71446 0 0 436.2512 1170.6198@6.7799697 0 0 0 0 0 0 12.118293 0 0 15.692698 12.1605015 0 13.564031 12.1228285 0 0 0 0 13.996208 13.66289 13.934428 0 11.376668 11.364135 14.970645 12.764042 0 1016.1604 436.2512@8.566947 0 0 0 0 0 0 0 0 0 15.622167 0 0 0 16.096283 0 13.83012 15.980653 0 16.130047 16.00648 16.046698 0 0 0 0 0 0 268.0183 1016.1604@7.286957 0 0 0 0 0 0 0 0 0 0 0 0 14.933368 12.134426 0 0 13.457894 0 14.653294 14.72414 14.573825 0 0 0 0 0 0 1673.5311 3,3-Dichloro-4,4-diaminodiphenyl ether null 1.5479975 C19226 0 0 0 0 0 0 0 0 0 17.056564 16.015938 15.721126 16.95862 16.724806 15.858394 15.921144 16.694902 15.730364 16.52995 16.519667 16.451967 15.055791 15.368813 15.528699 16.770044 16.603336 15.412537 1034.6877 1673.5311@3.3059914 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1334.2727 1034.6877@3.338989 0 15.074435 0 0 0 0 15.915623 0 0 16.20812 0 0 16.000639 0 0 0 0 0 15.855233 15.918374 15.836716 0 0 0 16.048912 15.574446 0 2586.0635 1334.2727@3.3389888 0 14.760511 0 0 0 0 15.189554 0 0 15.689043 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15.350594 0 322.0925 2586.0635@3.3369915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2825.074 322.0925@3.4839885 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15.122544 15.124928 0 0 0 0 0 0 0 214.8864 2825.074@3.2739935 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 428.0711 214.8864@0.9789996 13.356452 0 13.698705 0 13.5387945 0 0 0 14.56093 0 12.681897 14.634584 0 14.259891 13.351629 0 14.476872 14.248372 0 0 0 0 0 14.549483 0 0 0 2752.5532 428.0711@2.7759922 14.517854 0 0 0 0 14.031788 0 0 15.10292 0 0 14.2898035 0 0 14.572878 0 0 0 0 0 0 14.721952 0 14.17781 0 0 15.058541 202.9638 2752.5532@3.3449922 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 449.0491 202.9638@1.705998 0 13.53649 0 0 0 0 14.697293 0 0 12.200286 0 0 0 0 11.605943 0 0 0 0 14.4852 0 0 0 0 0 13.70412 0 383.8473 449.0491@3.8719862 0 0 0 0 0 0 0 0 0 0 0 14.759993 0 16.96744 14.86945 0 0 0 16.672163 0 16.935131 0 0 14.56254 0 0 0 400.9897 383.8473@5.7799716 0 0 0 0 12.657095 12.75739 13.321083 12.470151 12.395266 0 12.193526 12.236612 0 0 12.292033 0 0 11.54593 14.862782 14.77417 14.960138 12.368779 12.375854 12.676398 0 0 12.549785 1214.646 400.9897@5.825969 0 11.535275 0 0 0 0 14.859971 0 0 14.000969 0 0 13.690653 0 0 0 0 0 14.274815 14.544482 14.525643 0 0 0 14.455776 0 0 185.0124 1214.646@6.824962 0 0 0 0 0 0 13.156082 0 0 15.08115 12.335391 0 15.130128 13.819181 0 0 12.149747 0 14.114067 14.426985 14.321999 0 11.482304 11.557464 15.062468 13.327412 0 1674.0352 185.0124@5.440976 0 13.065584 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.0861 1674.0352@2.4999926 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 823.1547 C12 H15 N3 O8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.965334 13.895953 13.926945 12.382625 12.916812 12.7893305 15.01079 14.659885 13.350388 3174.7588 823.1547@7.277957 0 0 0 0 0 0 0 0 0 0 0 0 15.127109 12.504571 0 0 13.858466 0 15.07986 15.107666 15.165496 0 0 0 14.814382 0 0 724.1587 3174.7588@3.33899 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2718.5754 724.1587@6.589966 0 0 0 0 0 0 0 0 0 0 0 0 14.234068 13.065416 0 0 13.763419 0 14.948777 14.835409 14.889409 0 0 0 0 0 0 880.3702 2718.5754@3.2979915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 514.1675 880.3702@6.2309666 0 14.458534 0 0 0 0 13.28901 0 0 12.104598 0 0 14.997135 0 0 0 0 0 0 0 0 0 0 0 14.598169 0 0 1149.6332 514.1675@3.8499851 0 0 0 0 0 0 0 0 0 0 0 0 0 12.360847 0 0 11.49085 0 0 0 0 0 0 0 0 0 0 250.1591 1149.6332@6.642963 0 0 0 0 0 0 0 0 0 0 0 0 13.885029 12.336786 0 0 0 0 15.261434 15.080651 15.201665 0 0 0 12.715962 0 0 1075.8293 C18 H20 N 0 0 0 0 0 0 0 0 0 12.551469 14.11675 14.154976 0 12.598983 0 0 12.1026325 0 12.570805 12.853894 13.101155 13.772108 14.085887 14.095479 12.765699 14.346306 15.333435 192.0246 1075.8293@5.687974 0 13.367687 0 0 0 0 14.925925 0 0 14.392921 0 0 14.589358 12.298348 0 0 0 0 14.038319 14.391042 14.132339 0 0 0 14.776536 13.373545 0 2163.0398 192.0246@2.0279958 13.631404 14.572286 0 0 15.162471 0 15.778256 15.108483 15.290775 15.318896 14.336716 0 15.416138 15.371402 15.086924 14.2556925 0 14.663001 15.826076 15.915927 15.829797 15.066846 15.081691 15.215305 0 15.814808 0 1892.0354 2163.0398@3.3449917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2854.0728 1892.0354@2.6189966 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1053.0226 2854.0728@3.07399 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.1991 1053.0226@2.5759933 14.440414 0 15.668858 0 0 16.110525 0 0 15.219169 16.330776 15.981188 0 16.229795 0 15.715212 15.625651 0 0 15.538704 15.501495 15.765234 14.911674 15.675598 15.084683 0 13.4350195 15.714354 947.3618 3,11-dihydroxy myristoic acid 0 0 0 0 0 0 0 0 0 13.577192 14.928194 14.956694 0 14.500032 14.773963 11.769011 13.857787 14.107217 0 0 12.51939 13.953378 14.485264 14.512925 11.663114 14.410253 15.009829 1261.132 947.3618@5.98497 0 13.912795 0 0 0 0 12.485578 0 0 12.192601 0 0 15.009086 12.248817 0 0 13.0625515 0 13.913075 14.171645 14.129847 0 0 0 15.008822 14.049253 0 840.344 1261.132@5.689966 0 13.429538 12.138911 0 0 0 15.058499 12.333714 0 14.436191 0 0 14.781052 0 12.275542 0 0 0 14.273286 14.500717 14.333714 0 0 0 15.163021 0 11.437232 1103.5288 840.344@3.2539892 0 15.68661 0 0 0 0 16.343758 0 0 0 0 0 0 15.146211 0 0 14.968487 0 16.270058 0 0 0 0 0 0 16.266512 0 264.9583 1103.5288@3.2969906 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2848.569 264.9583@2.709993 0 0 15.1061125 0 0 0 0 0 13.632995 0 15.129163 0 0 0 14.571456 0 0 0 0 0 0 13.059683 12.385324 11.306631 0 0 12.439311 1948.0352 2848.569@3.3249922 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1401.2802 1948.0352@3.3239913 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.1583 1401.2802@3.3409884 0 15.273285 0 0 0 0 16.012756 0 0 0 0 0 0 0 0 0 0 0 15.853579 16.13693 0 0 0 0 16.142406 15.674274 0 1388.7861 311.1583@6.025968 0 18.26956 0 0 0 0 19.292152 14.133703 13.152601 18.715519 13.955379 0 16.184778 16.629215 13.19998 13.285547 14.923002 0 13.842252 16.389715 15.840999 13.576248 13.281641 0 16.580656 15.225621 0 510.063 1388.7861@3.2909896 0 15.240232 0 0 0 0 15.744387 0 0 0 0 0 0 14.324883 0 0 0 0 15.71666 0 15.621365 0 0 0 16.062868 15.643715 0 310.1185 510.063@3.497988 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15.142825 14.514775 14.306204 0 0 0 0 0 0 982.3506 310.1185@3.8489857 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15.875654 0 17.039293 0 0 0 17.162962 0 0 0 17.385214 0 288.2293 982.3506@3.311989 0 15.261728 0 0 0 0 15.89387 0 0 16.102713 0 0 15.911088 0 0 0 0 0 15.752433 15.82369 15.753348 0 0 0 16.008955 15.675048 0 336.1144 4,12-dihydroxy-hexadecanoic acid 0 0 0 0 0 0 0 0 0 12.8157835 14.222191 14.445533 0 13.716391 13.80292 0 12.78218 12.7893305 0 0 12.301782 13.657541 14.01559 14.105827 11.886077 14.264076 14.779361 2590.0576 336.1144@2.9339914 0 0 0 0 0 0 0 0 0 0 14.708168 14.818782 0 0 14.906422 0 0 13.997268 0 0 0 0 0 0 0 0 0 1569.0303 2590.0576@3.3209922 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 685.2308 1569.0303@3.3339927 0 0 0 0 0 0 15.927986 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1568.0326 685.2308@10.41493 0 0 0 0 0 0 0 0 0 0 17.25052 0 17.286007 0 0 17.035336 0 0 0 18.149857 16.47812 16.899298 16.809366 0 15.72238 0 0 205.0627 1568.0326@3.3339925 0 0 0 0 0 0 0 0 0 16.535564 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477.0807 205.0627@3.6439874 0 16.822695 0 0 0 0 16.21029 0 0 15.964657 0 0 16.564268 0 0 0 16.840176 0 0 0 0 0 0 0 16.608587 16.051825 0 1222.4316 477.0807@1.0969989 15.0769825 0 0 0 0 0 13.589183 0 0 0 0 0 13.864767 0 0 13.135709 0 0 13.205336 0 0 13.421671 0 0 13.44385 0 0 506.0906 1222.4316@3.3129892 0 13.724194 0 0 0 0 14.889599 0 0 15.288181 0 0 15.260331 0 0 0 0 0 14.725579 15.011752 14.910269 0 0 0 0 14.383163 0 1401.0336 506.0906@6.049972 0 12.62251 0 0 0 0 14.844656 0 0 14.4690695 0 0 14.271098 0 0 0 0 0 0 0 0 0 0 0 12.961811 13.861669 0 2499.5955 1401.0336@3.061991 0 0 0 0 0 0 0 0 0 0 0 0 0 15.703281 0 0 0 0 0 0 0 0 0 0 0 0 0 188.0105 2499.5955@5.6979756 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 422.1152 188.0105@2.236995 0 0 0 0 0 15.637049 16.289532 15.101114 0 0 0 0 0 14.961178 0 0 0 0 16.21261 16.489471 16.46092 0 0 0 16.203463 16.061203 0 826.4408 422.1152@4.4509816 0 0 0 0 0 0 0 0 0 0 0 14.386468 13.075145 14.237061 14.276707 0 13.728346 13.441907 14.71129 14.68557 14.809115 13.525031 14.274669 14.461672 0 0 0 286.213 826.4408@5.9899683 0 0 11.599914 0 0 0 13.388555 0 0 14.579257 0 0 15.296451 14.952332 0 11.300352 14.588832 0 15.412868 15.831307 15.845906 0 0 12.430975 15.361292 14.795734 0 904.4637 10-hydroxy-16-oxo-hexadecanoic acid 0 0 0 0 0 0 0 0 0 13.267811 14.844559 14.976564 12.40594 14.382151 14.627819 0 0 13.9394865 0 0 0 14.047039 14.365706 14.415477 0 13.811976 14.274087 2532.0547 904.4637@6.132968 0 12.165849 0 0 0 0 12.543514 0 0 0 0 0 14.418907 12.672868 0 0 0 0 14.325306 15.1090145 14.691962 0 0 0 15.086883 13.374767 0 1067.7706 2532.0547@3.300992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.9192 1067.7706@3.3319898 0 14.433259 0 0 0 0 14.975445 0 0 0 0 0 15.459688 0 0 0 0 0 15.28298 15.128598 15.021024 0 0 0 15.160227 14.67049 0 268.0447 287.9192@5.5839744 0 0 0 0 0 0 0 0 0 0 0 0 18.199568 14.171333 0 11.520128 0 0 14.589827 0 0 0 0 0 0 0 0 341.9742 268.0447@6.627963 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.384311 14.417721 14.514159 0 0 0 0 0 0 657.8931 341.9742@4.3139834 0 0 0 0 0 0 0 0 0 0 15.628958 15.736877 0 0 15.649846 16.60103 0 16.574476 0 0 0 15.458246 15.326956 15.232271 0 0 15.938615 873.0179 657.8931@5.93297 0 0 0 0 0 0 0 0 0 0 0 0 16.254807 15.119631 0 0 15.654244 0 14.328675 14.306916 14.373749 0 0 0 15.542488 16.353664 0 1399.8698 873.0179@3.3029897 0 0 0 0 0 0 15.443008 0 0 15.593567 0 0 15.532326 0 0 0 0 0 15.443915 15.530559 15.167928 0 0 0 15.775558 15.296414 0 789.983 1399.8698@3.3289893 0 14.2297945 0 0 0 0 15.389498 0 0 15.931337 0 0 15.40657 0 0 0 0 0 15.461991 15.743651 15.446986 0 0 0 15.351387 15.010003 0 1295.2605 789.983@1.8619965 0 0 0 0 0 0 14.850578 0 0 14.682665 0 0 14.756191 0 0 0 0 0 0 0 0 0 0 0 14.736982 0 0 404.1076 1295.2605@3.3139892 0 16.56275 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17.135439 0 0 0 0 0 17.376364 16.982548 0 1010.7748 404.1076@3.8639886 0 0 0 0 0 0 0 0 0 0 14.41171 14.890786 0 0 14.287135 0 0 13.67838 0 12.433585 0 13.196449 13.885315 14.100744 0 0 0 656.131 1010.7748@3.3289893 0 16.439589 0 0 0 0 16.919828 0 0 17.14073 0 0 17.043497 0 0 0 0 0 16.833323 16.897882 16.853432 0 0 0 17.117237 16.660887 0 290.109 656.131@7.282958 0 0 0 0 0 0 0 0 0 0 0 0 14.900159 12.806549 0 0 13.7583275 0 14.876182 14.872338 14.939808 0 0 0 14.521233 0 0 1458.6418 290.109@2.699993 0 0 0 0 0 0 0 0 0 0 0 14.797813 0 0 14.260478 0 0 14.005625 0 0 0 13.959911 0 0 0 0 0 468.9738 1458.6418@3.3369892 0 12.142746 0 0 0 0 15.188898 0 0 15.230395 0 0 15.188357 0 0 0 0 0 15.108197 15.262682 15.060401 0 0 0 15.231671 14.5860195 0 809.2976 468.9738@5.8379703 0 0 0 0 0 0 14.782282 0 0 13.814683 0 0 13.852237 0 0 0 0 0 13.616203 13.892068 13.734603 0 0 0 14.557644 0 0 708.1903 809.2976@6.2239666 0 14.3104 0 0 0 0 14.31826 0 0 13.101811 0 0 14.959866 0 0 0 0 0 0 0 0 0 0 0 14.10926 0 0 1237.6835 708.1903@6.776962 0 0 0 0 0 0 0 0 0 14.624054 0 0 14.276779 14.022194 0 0 14.310683 0 15.299494 15.174223 15.215647 0 0 0 0 0 0 390.0287 1237.6835@6.6729636 0 0 0 0 0 0 0 0 0 12.546412 0 0 14.337762 0 0 0 0 0 14.812178 14.915973 14.9094715 0 0 0 0 0 0 178.9149 390.0287@1.431998 0 0 0 0 0 0 0 0 0 14.964025 0 0 14.910174 0 0 0 12.580966 0 14.052399 13.815184 13.88226 0 0 0 14.296057 12.473452 0 709.2754 178.9149@1.2829986 0 0 12.231222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.974236 0 0 0 0 0 0 0 284.0376 709.2754@10.040933 0 0 0 0 0 0 0 0 0 0 0 0 0 15.541793 0 0 0 0 15.658072 15.217352 15.9630995 0 0 0 0 0 0 463.1417 284.0376@2.6599932 0 0 0 0 0 0 16.469769 0 0 0 0 17.66887 16.969723 0 0 0 0 0 16.858976 16.790958 16.838133 16.787188 0 0 17.100098 16.960884 16.83315 914.4927 463.1417@6.7969623 0 0 0 0 0 0 0 0 0 0 0 0 14.674357 12.899357 0 0 12.956921 0 13.887316 14.220681 14.0755625 0 0 0 0 0 0 2772.0686 914.4927@6.210966 0 13.081983 0 0 0 0 13.854966 0 0 15.230545 0 0 15.892851 0 0 0 11.927408 0 14.849454 15.591961 15.191637 0 0 0 15.513265 0 0 717.1274 2772.0686@3.2909925 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1426.0393 C27 H19 N13 O12 0 0 0 0 0 0 0 0 0 0 14.524909 16.061836 15.246332 15.881569 16.062868 13.640358 16.220549 15.781154 14.815833 15.796723 14.6564245 15.676425 16.091291 14.894771 0 0 0 1305.784 1426.0393@3.032991 0 0 0 0 0 0 0 0 0 0 0 0 0 16.874237 0 0 16.940794 0 0 0 0 0 0 0 0 0 0 459.1493 1305.784@3.3289888 0 15.264296 0 0 0 0 15.961834 0 0 16.184973 0 0 16.157999 0 0 0 0 0 15.911041 16.216576 15.943545 0 0 0 16.347605 0 0 686.2092 459.1493@3.713987 0 0 0 0 0 0 0 0 0 16.621622 0 0 16.894321 16.67382 0 0 16.347483 0 0 16.300138 0 0 0 0 15.374938 15.335216 0 628.2836 686.2092@6.439965 0 0 0 0 0 0 0 0 0 13.326429 0 0 14.5437565 14.229569 0 0 15.351215 0 13.655418 14.146489 0 0 0 0 12.610103 0 0 446.0932 628.2836@6.808962 0 0 0 0 0 0 0 0 0 0 12.707143 0 14.67948 14.419498 0 13.0912695 14.713762 0 14.883359 14.947637 14.89964 0 12.095397 11.910644 0 0 0 374.0876 446.0932@3.8469858 0 0 0 0 0 0 0 0 0 0 12.43202 12.585667 0 0 13.0754795 11.320801 0 13.189053 0 0 0 12.088457 12.55267 0 0 0 0 227.9574 C10 H14 N8 O8 0 0 0 0 0 0 0 0 0 0 18.174887 17.582067 15.61212 15.135469 17.967564 17.96275 15.703336 0 16.758522 15.515669 15.6977825 18.049412 18.107855 18.08974 0 0 0 1051.0272 C4 H4 O9 S 0 0 0 0 0 0 0 0 0 14.924116 13.7020645 0 14.868726 14.353905 0 13.255029 14.550687 0 0 0 0 0 0 0 0 0 0 1430.0332 1051.0272@1.6559974 0 0 0 0 0 0 0 0 0 14.301996 0 0 14.703525 13.511876 12.700656 0 13.4350195 12.54424 0 0 0 0 0 0 0 0 0 1891.0358 1430.0332@3.341989 0 15.330603 0 0 0 0 15.853164 0 0 16.118982 0 0 16.00022 0 0 0 0 0 15.739332 15.8703165 15.954469 0 0 0 15.992452 15.638691 0 2581.0671 1891.0358@2.616993 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1013.7679 2581.0671@3.3289914 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2102.0527 1013.7679@3.2419894 0 14.805492 0 0 0 0 15.337692 0 0 0 0 0 0 13.936086 0 0 0 0 15.566588 0 0 0 0 0 0 0 0 1999.0386 2102.0527@3.2429905 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.0631 1999.0386@3.33099 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1374.7825 251.0631@1.610997 0 13.180841 0 0 0 0 13.583318 0 0 11.5919895 0 0 13.543999 0 0 0 11.747354 0 0 0 0 0 0 0 14.695609 14.376193 12.798674 478.0924 1374.7825@3.2789931 0 0 0 0 0 0 15.662474 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15.864234 15.513018 0 376.11 478.0924@3.8599863 0 0 0 0 0 0 0 0 0 0 15.067981 14.968217 0 0 14.814632 0 0 0 0 0 0 14.1424265 14.222342 14.637474 0 0 0 335.0636 376.11@5.7459717 0 0 0 0 0 0 0 0 0 13.498101 0 0 14.237286 0 0 0 0 0 0 13.962715 14.03729 0 0 0 0 0 0 948.2612 Dihydroneopterin phosphate C05925 0 0 0 0 0 0 0 0 0 14.54424 14.66883 14.70385 13.969927 14.352594 14.388219 12.977637 14.112358 14.128156 0 0 0 13.50395 13.763627 13.773448 0 0 13.571515 678.1148 948.2612@3.3319898 0 13.877763 0 0 0 0 15.691689 0 0 15.6823635 0 0 15.697267 0 0 0 0 0 15.348036 15.751963 15.526316 0 0 0 15.625452 15.2744875 0 1064.7751 678.1148@7.282958 0 0 0 0 0 0 0 0 0 0 0 0 14.918397 13.990548 0 0 14.52766 0 15.001496 14.938706 14.975893 0 0 0 14.683817 0 0 1048.1595 1064.7751@3.19299 0 15.531046 0 0 0 0 0 0 0 0 0 0 0 13.821674 0 0 0 0 0 0 0 0 0 0 0 0 0 1525.0411 1048.1595@5.691979 0 0 0 0 0 0 14.748507 0 0 14.257093 0 0 0 0 0 0 0 0 0 14.032907 0 0 0 0 14.651949 12.915506 0 1332.6301 1525.0411@3.341989 0 13.378838 0 0 0 0 14.163807 0 0 14.749817 0 0 14.973069 0 0 0 0 0 14.55339 14.636229 14.551768 0 0 0 13.786371 14.26092 0 164.0675 1332.6301@3.3139892 0 14.286702 0 0 0 0 15.131013 0 0 14.178587 0 0 15.668913 0 0 0 0 0 15.337692 15.198253 15.431955 0 0 0 15.69512 15.344157 0 605.0949 164.0675@6.0789676 0 0 0 0 0 0 0 0 0 0 0 0 13.946267 13.477253 0 0 13.947088 0 14.005011 14.317906 14.104354 0 0 0 14.424101 14.277143 0 1650.8812 605.0949@1.0699989 11.993293 0 0 0 0 0 14.867038 0 0 0 0 0 14.420881 0 0 0 0 0 0 0 0 0 0 0 14.241388 0 0 2182.5498 1650.8812@3.3319898 0 0 0 0 0 0 14.675571 0 0 15.3874445 0 0 15.295052 0 0 0 0 0 14.365775 15.205717 15.135189 0 0 0 0 14.278233 0 753.1158 2182.5498@3.3279922 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1522.8462 753.1158@5.6699734 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2025.039 1522.8462@3.3089893 0 14.036174 0 0 0 0 14.972441 0 0 15.693868 0 0 14.96398 0 0 0 0 0 14.583376 14.980542 14.971679 0 0 0 15.117683 14.69256 0 400.096 2025.039@3.3239915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.0836 400.096@6.0399694 0 0 0 0 13.082814 12.495356 0 0 0 0 0 0 0 0 0 0 0 0 14.057907 14.425872 14.666447 0 0 0 0 0 0 1319.2587 223.0836@4.003985 0 11.875365 0 0 0 0 13.7806425 0 0 14.857009 0 0 14.324813 12.448116 0 0 12.598052 0 13.839203 14.193217 14.003869 0 0 0 13.114068 13.405141 0 244.9543 1319.2587@3.27599 0 15.717356 0 0 0 0 16.405357 0 0 16.429995 0 0 16.510332 0 0 0 0 0 16.154879 0 16.269455 0 0 0 16.377905 0 0 1437.0392 244.9543@7.2799573 0 0 0 0 0 0 0 0 0 0 0 0 14.669882 0 0 0 14.190133 0 14.863461 14.745096 14.809718 0 0 0 13.4751005 0 0 461.1241 1437.0392@3.3009894 0 14.337064 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15.604002 0 14.856474 0 0 0 0 0 0 845.2195 C13 H19 N9 O10 0 0 0 0 0 0 0 0 0 13.68003 13.168985 0 14.541399 14.414354 12.67904 13.402213 14.67353 11.308339 13.85701 13.875077 13.78882 12.272922 12.7364025 12.849404 12.148794 0 0 1824.3665 845.2195@3.7539861 0 0 0 0 0 0 0 0 0 16.39911 0 0 15.314336 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1306.4576 1824.3665@6.795968 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1571.0275 1306.4576@5.684967 11.995414 13.202889 0 0 0 0 14.3610525 12.388018 0 14.1718025 0 0 14.548701 0 12.288577 12.157978 12.407268 0 13.68036 14.131133 13.99665 0 0 0 14.581553 13.094078 0 2589.5576 1571.0275@3.3209887 0 15.162627 0 0 0 0 15.894841 0 0 0 0 0 16.084726 0 0 0 0 0 15.688906 15.960839 15.865105 0 0 0 16.279411 15.540794 0 402.0852 2589.5576@3.3329895 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2636.0771 402.0852@2.1159956 0 0 0 0 0 0 0 0 0 0 12.922956 0 0 0 0 12.589417 0 0 0 0 0 13.782896 13.863702 14.022454 0 0 13.885124 343.236 2636.0771@3.0399911 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.9072 343.236@4.312983 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.780079 15.350422 15.099676 0 0 0 0 0 0 283.1262 180.9072@7.179959 0 0 0 0 0 0 0 0 0 0 0 0 14.068023 0 0 0 0 0 13.812378 13.754366 13.758952 0 0 0 15.042984 15.082024 0 1098.4927 283.1262@6.386965:2 0 0 0 0 0 0 0 0 0 0 0 0 16.827888 15.203616 11.473199 13.453527 15.860917 0 16.375736 16.540718 16.538568 0 0 11.996826 0 0 0 549.1556 1098.4927@5.6869655 0 13.176173 0 0 0 0 14.631803 0 0 14.265615 0 0 14.712205 12.474213 0 0 0 0 14.173443 14.252221 14.077066 0 0 0 14.802769 13.605596 0 203.9356 C19 H27 N5 O14 0 0 0 0 0 0 0 0 0 14.097209 12.998062 12.631859 13.94462 13.534425 12.707143 11.518161 13.445273 11.76072 14.755462 14.860311 14.833483 0 12.7603035 12.336786 0 0 0 419.8901 203.9356@7.187847 0 13.783101 0 0 0 0 16.155352 0 0 16.49049 0 0 16.174477 0 0 0 0 0 13.688251 0 0 0 0 0 15.502335 15.36475 0 433.9927 419.8901@5.7799754 0 14.116669 0 0 0 0 14.76715 0 0 14.411312 0 0 14.731744 0 0 0 0 0 0 0 0 0 0 0 14.864428 14.434758 0 933.2668 433.9927@3.8409863 0 0 0 0 0 0 0 0 0 0 14.531321 14.463652 0 0 14.349558 0 15.676508 13.109341 13.9151325 13.520251 15.055578 13.447987 14.798371 14.7502365 0 0 0 2793.636 933.2668@3.3109896 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15.676123 0 0 0 0 0 0 0 0 402.0862 2793.636@3.3039916 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177.0434 402.0862@1.1759989 14.149826 14.164515 14.022714 0 0 13.626621 14.580907 0 13.754783 14.1411495 14.090857 13.6021185 14.420224 0 0 14.361601 14.203883 13.888933 14.712849 14.418973 14.341103 14.086717 0 13.937741 14.40421 13.85331 13.780745 159.9454 177.0434@3.681989 0 0 0 0 0 0 0 0 0 0 0 0 14.862734 0 0 0 13.34679 0 0 0 16.225904 0 0 0 15.734841 14.14067 0 2741.0774 159.9454@7.055963 0 13.295195 0 0 0 0 14.618729 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.590587 13.655978 0 560.3051 2741.0774@3.2289934 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 738.2241 560.3051@6.647961 0 11.441907 0 0 0 0 0 0 0 0 0 0 13.798472 11.635718 0 0 12.711667 0 14.056638 13.927222 14.073472 0 0 0 14.566054 12.583788 0 377.0572 738.2241@6.224967 0 13.70779 0 0 0 0 14.443137 0 0 13.302782 0 0 14.585667 0 0 0 0 0 0 11.506308 0 0 0 0 13.819679 0 0 2608.572 377.0572@1.9929965 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1683.0201 2608.572@3.281992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 524.0482 1683.0201@3.3619895 0 15.634669 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16.070896 0 177.0505 524.0482@3.1529906 0 0 0 0 0 0 0 0 0 0 13.570567 14.628388 0 0 13.779411 0 0 13.69207 0 0 0 13.783816 13.416533 13.48897 0 0 0 401.0014 177.0505@9.899931 0 0 0 0 0 0 0 0 0 0 0 0 13.250594 17.227606 0 0 0 0 17.922764 17.023863 17.40682 0 0 0 12.984241 0 0 1320.5306 401.0014@5.834971 0 0 0 0 0 0 14.859971 0 0 14.000969 0 0 0 0 0 0 0 0 14.274815 14.544482 14.525643 0 0 0 0 0 0 242.1869 1320.5306@3.0289905 0 0 0 0 0 0 0 0 0 0 0 0 0 16.001825 0 0 0 0 0 0 0 0 0 0 0 0 0 2778.0671 242.1869@1.172999 0 0 0 0 0 0 0 0 0 13.118616 14.552429 14.699842 0 13.935625 13.973877 0 0 0 0 0 0 13.5919895 13.970645 14.022714 0 13.503329 14.060443 309.9972 2778.0671@3.320992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1863.538 309.9972@2.2499955 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.9156 1863.538@2.9829912 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 874.1982 353.9156@3.1559916 0 0 0 0 0 0 0 0 0 0 14.271974 14.762641 0 0 14.169142 0 0 13.948824 0 0 0 14.122181 14.260773 14.23017 0 0 0 366.0788 874.1982@6.2289715 0 13.968757 0 0 0 0 14.321012 0 0 13.080984 0 0 14.856279 0 0 0 0 0 0 0 0 0 0 0 13.754888 0 0 487.1025 C11 H16 N3 O11 null 3.8329859 0 0 0 0 0 0 0 0 0 18.349237 17.686419 17.544928 17.924028 18.220972 17.40416 15.650518 18.01896 16.738712 18.738644 18.896168 18.859215 16.934174 17.475101 17.545033 0 15.237807 0 1171.2828 487.1025@7.289957 0 0 0 0 0 0 0 0 0 0 0 0 14.88522 13.090608 0 0 13.79411 0 14.961856 14.884504 14.89931 0 0 0 14.3895645 0 0 1424.3187 1171.2828@3.2649891 0 15.357071 0 0 0 0 0 0 0 0 0 0 0 14.043027 0 0 0 0 0 0 15.9757805 0 0 0 0 15.707871 0 222.9102 1424.3187@6.791963 0 0 0 0 0 0 0 0 0 0 0 0 14.756086 13.818882 0 0 14.37755 0 14.645433 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372.0729@7.480955 0 0 0 0 0 0 0 0 0 0 0 0 14.655923 0 0 0 0 0 13.218261 13.037376 0 0 0 0 0 0 0 1049.6941 1458.0405@3.3179877 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2717.0696 1049.6941@3.3139892 0 14.792536 0 0 0 0 15.41085 0 0 15.570982 0 0 15.652089 0 0 0 0 0 15.161486 15.482808 15.556446 0 0 0 15.5910845 15.169885 0 316.2594 2717.0696@3.3299885 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.0559 C18 H36 O4 0 0 0 0 0 0 0 0 0 13.057315 14.710107 14.763315 0 13.947181 14.150382 0 0 11.371232 0 0 0 13.017331 13.7657 13.672535 0 13.9200735 14.536429 658.0863 364.0559@3.8599856 0 0 0 0 0 0 0 0 0 0 15.524175 15.488029 0 15.219962 0 0 14.908252 13.702173 15.261213 15.185263 15.367244 13.811875 14.63719 15.075813 0 0 0 2343.057 658.0863@1.0399991 14.789941 12.45018 0 0 0 0 14.3642025 0 0 0 0 0 14.677334 0 0 13.538431 0 0 0 0 0 14.327413 0 0 14.518961 0 0 179.0224 2343.057@3.2209938 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1285.3864 179.0224@6.634962 0 0 0 0 0 0 0 0 0 0 0 0 15.072635 0 0 0 15.123112 0 15.512062 14.954832 15.563136 0 0 0 0 0 0 297.1059 1285.3864@4.4499817 0 0 0 0 0 0 0 0 0 0 0 0 0 12.644983 0 0 0 0 14.782845 14.231822 14.695229 0 0 0 0 0 0 403.917 297.1059@6.6329646 0 14.725579 0 0 0 0 0 11.925183 0 0 0 0 15.838046 15.497229 0 13.170551 14.621137 0 0 0 0 0 0 0 16.37743 15.3480015 0 1399.7864 403.917@5.763975 0 0 0 0 0 0 14.836593 0 0 14.513049 0 0 14.883359 0 0 0 0 0 12.570805 0 0 0 0 0 15.047124 14.823617 0 167.0239 1399.7864@3.271993 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15.638238 0 0 0 15.714433 14.950328 0 1666.5535 167.0239@3.374989 0 0 0 0 0 0 0 0 0 14.087297 13.261508 0 14.949873 16.457718 0 0 16.6185 0 13.737247 13.745044 13.72909 0 0 0 0 14.906515 0 510.0716 1666.5535@3.2989886 0 0 0 0 0 0 0 0 0 15.247928 0 0 14.85837 0 0 0 0 0 14.2050295 14.589476 14.425412 0 0 0 14.581965 0 0 172.0347 510.0716@3.8469884 0 0 0 0 0 0 0 0 0 14.984552 0 14.553029 0 15.463237 0 0 0 0 0 0 0 0 0 0 0 0 0 484.0298 C3 H4 N6 O3 0 0 0 0 0 0 0 0 0 14.123555 13.212953 13.154819 14.0774 13.598866 13.506556 0 13.815483 0 14.712902 14.738146 14.86887 13.007553 13.461736 13.537097 14.120805 14.14808 13.566768 143.031 484.0298@2.7599924 0 0 14.840631 0 14.424561 14.903646 0 0 16.056807 0 0 0 0 0 0 0 0 0 0 0 0 0 15.006283 15.081775 0 0 15.973361 1426.5392 143.031@1.579998 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 522.3363 1426.5392@3.077991 0 0 0 0 0 0 0 0 0 0 0 0 0 17.30104 0 0 17.049593 0 0 0 0 0 0 0 0 0 0 178.0469 522.3363@8.665946 0 0 13.278304 0 0 16.623709 0 16.596642 0 12.178042 15.203616 0 0 0 0 16.696507 13.017505 0 0 0 0 14.087214 15.222644 15.175238 13.583905 0 12.056638 1897.025 178.0469@5.6389747 0 12.985664 0 0 0 0 0 11.57033 0 0 0 0 14.055961 12.927593 0 0 12.316281 0 0 0 0 0 0 0 14.744413 13.837135 12.945992 293.0196 1897.025@3.3369915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.9156 293.0196@6.3859653 0 0 0 0 0 0 0 0 0 0 0 0 14.513419 13.60814 0 12.839204 14.082481 0 14.72776 14.811224 14.854918 0 0 0 16.849209 0 0 1332.2375 176.9156@7.708953 0 14.3952 0 0 12.960907 13.365229 0 13.286414 0 13.6964245 12.980318 0 0 0 13.048998 13.821076 0 0 0 0 0 13.03239 13.157978 13.363997 14.921748 14.10378 13.624567 188.9489 1332.2375@3.2419908 0 0 0 0 0 0 16.519636 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387.9469 188.9489@6.011969 13.443203 0 0 0 0 14.806348 0 0 14.302354 0 13.758847 0 0 13.86099 14.431236 14.147523 0 14.184411 0 0 0 13.205488 0 14.629243 0 0 13.071965 1019.4313 387.9469@7.1899543 0 0 0 0 0 0 0 0 0 0 0 0 14.109993 0 0 0 13.347483 0 14.853553 14.780181 14.821923 0 0 0 14.328606 0 0 2805.0667 1019.4313@6.2239656 0 14.261727 0 0 0 0 12.7364025 0 0 0 0 0 14.789686 0 0 0 0 0 0 0 0 0 0 0 14.316635 0 0 2806.0654 2805.0667@3.3369915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1359.7849 2806.0654@3.2539897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.0312 1359.7849@3.3149905 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2856.068 290.0312@1.2159979 14.553029 0 0 0 0 0 13.263416 0 0 0 0 0 13.044565 0 0 12.030666 0 0 13.240046 0 0 13.896238 0 0 12.914198 0 0 172.072 2856.068@2.407995 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1862.0326 172.072@6.8109612 0 0 0 0 0 0 0 0 0 0 13.74273 0 13.934612 14.56266 12.820777 13.577901 14.781872 11.676397 15.647599 14.9320755 15.126745 0 12.960907 12.699139 0 0 0 3140.091 1862.0326@3.3429894 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2026.0436 3140.091@3.3609903 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 948.3582 2026.0436@3.296992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 487.8781 948.3582@6.2239666 0 14.489159 0 0 0 0 0 0 0 13.774787 0 0 15.1579 12.514221 0 0 0 0 0 14.259376 0 0 0 0 15.230808 13.050359 0 2105.5376 487.8781@5.7799764 0 13.978978 0 0 0 0 14.555488 0 0 14.145375 0 0 14.637982 0 0 0 0 0 0 0 0 0 0 0 14.728559 14.5376425 0 1387.2844 2105.5376@3.3289924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2701.0586 1387.2844@3.3159916 0 15.512988 0 0 0 0 15.957079 0 0 16.244736 0 0 16.201128 0 0 0 0 0 0 16.015198 16.04337 0 0 0 16.19264 15.699112 0 1553.6803 2701.0586@3.3479915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 444.0946 1553.6803@3.317993 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1588.0483 444.0946@6.027969 0 0 0 0 0 0 0 0 0 14.050868 0 0 15.642841 0 0 0 0 0 0 13.543273 13.556027 0 0 0 0 0 0 398.1523 1588.0483@3.2959907 0 14.113986 0 0 0 0 15.366391 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15.804182 0 0 341.9192 398.1523@3.8569865 0 0 0 0 0 0 0 0 0 0 14.903411 14.6812935 0 0 14.24726 0 0 12.889124 0 0 0 13.032046 13.636624 0 0 0 0 2134.0352 341.9192@3.578988 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 434.0663 2134.0352@3.330993 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.0618 C12 H14 N6 O12 null 4.4559817 0 0 0 0 0 0 0 0 0 0 14.387883 14.426199 0 14.545689 14.248743 13.535884 14.526072 14.072468 14.398877 13.945261 14.446114 14.177652 14.271608 14.368711 0 0 0 1403.0328 207.0618@2.6139934 12.574357 0 0 0 12.866312 0 0 0 14.590938 0 0 11.818582 0 0 14.205717 0 0 14.455712 13.127188 13.622281 13.781154 12.873252 0 0 0 0 0 374.0965 1403.0328@3.3449895 0 15.000352 0 0 0 0 15.6101885 0 0 16.00343 0 0 15.972688 0 0 0 0 0 15.722487 15.781487 15.669079 0 0 0 15.787852 15.429276 0 224.9072 374.0965@1.6859972 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.319178 14.629641 14.357208 0 0 0 0 0 0 839.0142 224.9072@1.2779977 0 13.738198 0 0 16.213655 0 16.174263 0 0 15.900678 0 12.982637 16.174145 0 0 12.533329 0 0 15.207739 14.814132 14.404609 12.743361 12.251779 11.732592 16.16424 16.180103 0 426.0723 839.0142@2.4919937 15.546141 0 0 0 0 0 0 0 15.889647 0 0 15.988907 0 13.650154 0 0 0 15.914222 0 0 0 15.864451 0 0 0 0 0 246.9541 426.0723@2.7709925 16.029825 0 0 0 0 0 0 0 15.765104 0 0 15.838269 0 0 16.150282 0 0 15.917326 0 0 0 16.299816 0 0 0 0 0 355.9129 246.9541@5.9799685 13.710914 0 14.556625 0 14.674689 14.478011 0 0 14.572878 0 14.395735 14.3555565 0 14.614078 14.201511 14.900112 14.812278 13.828335 0 0 0 14.605768 14.776433 14.676178 0 0 14.489346 425.0396 355.9129@3.1559906 0 0 0 0 0 0 0 0 0 0 14.035142 14.65262 0 13.741782 14.061792 13.144817 12.605943 13.925833 0 0 0 14.060443 14.172036 14.240195 0 0 0 508.0652 425.0396@2.795992 14.748664 0 0 0 0 11.443979 0 0 14.329446 0 12.834471 14.393591 0 0 13.836544 13.53126 0 14.369326 0 0 0 13.812378 12.300638 12.639566 0 0 13.778796 715.1291 griseorhodin A C12048 0 0 0 0 0 0 0 0 0 0 15.879272 0 13.603163 14.147762 13.613559 16.41323 14.613961 0 14.216973 14.167653 14.107708 12.517423 14.631178 14.660051 0 0 0 851.7657 715.1291@3.8609858 0 0 0 0 0 0 0 0 0 0 14.446502 15.03467 0 0 14.273578 0 0 12.606405 0 0 0 0 0 0 0 0 0 1015.0194 851.7657@3.314991 0 15.405972 0 0 0 0 0 0 0 16.330793 0 0 16.275688 0 0 0 0 0 0 0 16.207815 0 0 0 16.146767 0 0 369.1177 1015.0194@3.3329895 0 15.276597 0 0 0 0 15.850895 0 0 16.087484 0 0 15.851139 14.5484 0 0 0 0 15.146966 15.812579 15.848917 0 0 0 15.796166 15.447116 0 236.0284 369.1177@3.456989 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16.946724 17.830997 17.160866 0 0 0 0 0 0 2079.5493 236.0284@2.042996 0 0 0 0 0 0 15.027603 0 0 0 0 0 0 0 0 0 0 0 15.190288 15.248372 15.37368 0 0 0 0 14.731478 0 1996.0469 2079.5493@3.281991 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1606.0472 1996.0469@3.245993 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 449.1598 1606.0472@3.3349888 0 14.266713 0 0 0 0 15.299959 0 0 15.477537 0 0 15.74599 0 0 0 0 0 15.579759 15.545357 15.428556 0 0 0 15.7370615 0 0 664.2009 449.1598@6.5859637 0 0 0 0 0 0 0 0 0 13.122504 0 0 15.105418 12.950557 0 0 13.147364 0 14.908064 14.311323 13.67849 0 0 0 0 0 0 2782.0637 Pectolinarigenin 7-(4-acetylrutinoside) 0 0 0 0 0 0 0 0 0 14.250224 12.74966 13.147046 13.600262 12.938845 12.839794 0 12.639566 11.816184 14.394196 14.663113 14.562362 0 11.9985895 11.883407 0 0 0 2724.5576 2782.0637@3.3189926 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 480.0261 2724.5576@3.344993 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2801.5645 480.0261@1.1009986 14.33546 0 0 0 0 0 12.313167 0 0 0 0 0 12.76715 0 0 12.095068 0 0 0 0 0 14.10255 0 0 0 0 0 2893.5027 2801.5645@3.0619907 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2747.5671 2893.5027@5.6929746 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215.0712 2747.5671@3.1789932 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1705.5273 215.0712@1.3379983 13.92305 0 13.324742 0 0 0 0 0 12.669549 0 0 0 13.979068 0 0 12.82893 0 13.883884 14.515392 0 0 14.568788 13.960455 14.016199 13.348866 13.256504 13.964611 503.8521 1705.5273@3.3159916 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1510.8538 503.8521@5.7919755 0 13.82486 0 0 0 0 14.703795 0 0 14.409789 0 0 14.566887 0 0 0 0 0 12.998942 13.236611 13.130731 0 0 0 14.694794 13.713708 0 304.9293 1510.8538@3.3519888 0 13.3663225 0 0 0 0 14.5741205 0 0 15.582053 0 0 15.281785 0 0 0 0 0 0 15.25333 15.110523 0 0 0 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202.9639 1276.5193@9.999933 0 0 0 0 0 0 0 0 0 13.586136 0 0 15.089285 0 0 0 0 0 14.671597 14.911532 15.118049 0 0 0 0 0 0 327.1185 202.9639@6.801963 0 0 0 0 0 0 0 0 0 0 12.945992 0 13.568313 13.907079 0 13.556027 14.260993 0 0 13.753218 0 0 0 15.156912 14.658379 0 0 198.0149 327.1185@6.2779665 0 0 0 0 0 0 0 0 0 0 0 0 14.384311 0 0 0 0 0 12.511505 13.250743 12.945992 0 0 0 13.658212 0 0 774.34 C6 H4 N3 O5 null 1.6359977 0 0 0 0 0 0 0 0 0 16.453382 15.549786 15.306312 0 15.967114 15.4712305 15.133343 15.990325 15.408994 13.752485 0 13.775508 0 0 12.52943 0 0 0 2102.546 774.34@9.352938 0 0 0 0 0 0 0 0 0 14.058077 0 0 14.698325 12.681897 0 0 0 0 14.018374 14.2267885 14.197447 0 0 0 0 0 0 680.0099 2102.546@3.3319921 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1346.283 680.0099@1.048999 13.028424 0 0 0 0 0 14.587425 0 0 12.725579 0 0 14.131294 0 0 0 0 0 13.158925 0 0 11.9181185 0 0 14.087048 0 0 945.2704 1346.283@3.2069902 0 15.330741 0 0 0 0 0 0 0 0 0 0 16.13665 14.415477 0 0 13.681678 0 15.802996 0 0 0 0 0 0 0 0 2794.079 945.2704@6.2239666 0 13.463653 0 0 0 0 13.946267 0 0 12.329797 0 0 14.534425 0 0 0 0 0 0 0 0 0 0 0 13.330917 0 0 595.1607 2794.079@3.0699902 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1544.6473 C26 H31 N2 O12 S 0 0 0 0 0 0 0 0 0 13.662001 12.806348 12.394463 13.637756 13.261801 12.289154 11.3089075 12.67948 0 14.430583 14.487903 14.441194 0 12.178976 11.884551 0 0 0 464.1064 1544.6473@3.350989 0 0 0 0 0 0 13.667222 0 0 14.287352 0 0 14.442814 0 0 0 0 0 0 14.1339445 13.981478 0 0 0 14.320025 12.150382 0 2588.0588 464.1064@1.0719991 14.571871 0 0 0 0 0 0 0 11.504323 0 0 0 11.798472 0 11.316281 11.521601 0 0 11.2946205 0 0 13.389766 0 0 12.664892 0 11.537218 958.5183 2588.0588@3.0509927 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 544.0341 958.5183@6.2079663 0 14.48897 0 0 0 0 15.093913 0 0 16.174984 0 0 16.62318 13.396472 0 0 0 0 15.77489 14.585374 16.155966 0 0 0 16.273449 0 0 2103.5356 544.0341@1.0649991 11.690434 0 0 0 0 0 14.21629 0 0 12.9587345 0 0 14.171567 0 0 0 0 0 13.414421 0 0 0 0 0 14.569084 0 0 190.054 2103.5356@3.3119912 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1352.118 C7 H12 N O3 S 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16.352543 0 0 0 0 15.99815 16.631603 16.67201 0 15.9910345 16.226053 2695.5625 1352.118@5.695974 0 0 0 0 0 0 14.26283 0 0 0 0 0 13.949553 11.991167 0 0 11.304922 0 13.411114 13.6043215 13.278885 0 0 0 14.35156 12.138271 0 1968.5457 2695.5625@3.3179927 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.9491 1968.5457@3.32099 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2369.5586 217.9491@7.0489597 0 0 0 0 0 0 0 0 0 0 0 0 16.058054 0 0 0 0 0 13.968396 15.69751 15.656481 0 0 0 0 0 0 1676.5242 2369.5586@3.320992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 542.1406 1676.5242@3.0039911 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 872.3525 542.1406@7.0169606 0 0 0 0 0 0 0 0 0 13.543878 0 0 14.441453 0 0 0 0 0 14.520741 14.553809 14.513727 0 0 0 0 0 0 1554.2408 872.3525@3.340989 0 14.254512 0 0 0 0 14.367142 0 0 14.700873 0 0 15.069491 0 0 0 0 0 14.733544 13.485452 14.939395 0 0 0 14.866699 14.125333 0 696.3408 1554.2408@3.323989 0 13.41838 0 0 0 0 14.98063 0 0 15.312068 0 0 15.347448 0 0 0 0 0 14.661332 14.829822 14.873925 0 0 0 15.0070715 14.557883 0 1802.3846 696.3408@3.2989893 0 15.880421 0 0 0 0 16.482037 0 0 16.699816 0 0 0 15.132501 0 0 0 0 16.374413 16.455906 0 0 0 0 0 16.243454 0 2583.0608 1802.3846@6.8069663 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.9505 2583.0608@3.1499937 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 550.0038 C8 H5 O12 S 0 0 0 0 0 0 0 0 0 14.369529 0 11.669329 14.407866 13.357964 12.238704 12.782384 13.725154 11.956738 13.551948 13.380597 13.160028 0 12.3442955 12.191367 13.98824 12.962535 11.322492 283.0406 550.0038@1.0799991 0 0 0 0 0 0 14.317201 0 0 12.924255 0 0 13.897845 0 0 0 0 0 13.185805 0 0 0 0 0 13.28598 0 0 1859.5433 283.0406@3.6709871 0 0 0 0 0 0 13.68047 0 0 14.975624 0 0 15.160109 0 0 0 16.414238 0 0 0 0 0 0 0 15.784149 14.185418 0 223.1026 1859.5433@3.2919908 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1100.4366 223.1026@1.3529983 0 0 0 0 0 0 0 0 0 0 14.3998785 14.318614 12.675516 14.1369915 14.259891 11.445015 0 0 0 0 13.910268 0 13.828831 0 0 0 0 1884.0505 1100.4366@5.9839687 0 13.51274 0 0 0 0 12.0539255 0 0 11.516192 0 0 14.327764 0 0 0 12.384244 0 13.639454 13.471041 13.620106 0 0 0 14.365025 13.3644085 0 1027.0187 1884.0505@3.3429897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3191.4565 1027.0187@3.326988 0 0 0 0 0 0 0 0 0 14.573115 0 0 14.932446 0 0 0 0 0 14.792383 0 13.5965395 0 0 0 14.612005 0 0 287.919 3191.4565@3.3289914 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1192.0266 287.919@7.750952 0 16.017418 16.399529 0 16.82064 16.23749 0 16.708384 0 0 16.555727 0 0 0 15.934152 17.305813 0 16.440739 0 0 0 16.08165 17.040098 16.861765 0 0 16.03729 1207.1703 1192.0266@3.3369892 0 13.025312 0 0 0 0 13.971543 0 0 14.549785 0 0 14.736931 0 0 0 0 0 13.807757 14.552309 14.142586 0 0 0 14.79609 14.307057 0 309.1224 1207.1703@7.2869573 0 0 0 0 0 0 0 0 0 0 0 0 14.285041 12.976207 0 0 0 0 14.276415 14.302711 14.190519 0 0 0 14.181385 0 0 1081.5219 Tranylcypromine glucuronide 0 0 0 0 0 0 0 0 0 0 17.889618 17.833403 15.828137 16.244865 17.692337 17.594032 15.200093 17.555338 0 0 0 17.945787 17.501759 18.324821 0 0 0 828.8337 1081.5219@3.340989 0 15.201435 0 0 0 0 15.564239 0 0 0 0 0 15.907876 0 0 0 0 0 15.783664 15.515854 15.775789 0 0 0 0 15.649172 0 282.9642 828.8337@7.5889544 0 0 0 0 0 0 0 0 0 0 0 0 14.540067 11.540612 0 0 13.410054 0 12.503577 0 0 0 0 0 0 0 0 2158.46 C13 H3 N2 O2 S2 0 0 0 0 0 0 0 0 0 15.125373 11.953105 12.027215 15.168006 13.187971 0 0 13.680578 11.867664 13.480538 13.337204 12.586605 0 0 0 0 13.3392935 0 520.1023 2158.46@6.800965 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 533.0366 520.1023@6.814964 0 0 0 0 0 0 0 0 0 0 13.09655 0 14.235565 14.246889 0 13.5208645 14.760564 0 14.754992 13.49473 13.749241 0 0 0 0 0 0 556.1637 533.0366@1.1479982 14.5164995 0 0 0 0 0 12.172114 0 0 11.421013 0 0 13.059344 0 0 12.790755 0 0 0 0 0 14.094655 0 0 11.639792 0 0 2742.5742 556.1637@2.6999927 0 0 0 0 0 0 0 0 16.160582 0 0 14.515022 0 0 14.867327 0 0 14.449986 0 0 0 14.587251 0 0 0 0 15.545055 2133.537 2742.5742@3.2289932 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 764.1687 2133.537@3.0779908 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 695.0124 764.1687@4.452982 0 0 0 0 0 0 0 0 0 0 14.421802 14.403479 0 13.275397 14.155372 12.514467 13.670656 14.158373 12.559137 0 0 14.311606 13.052908 14.44508 0 0 0 400.0901 695.0124@3.1419904 0 16.118677 0 0 0 0 0 0 0 16.92986 0 0 0 15.212534 0 0 15.065416 0 0 0 0 0 0 0 0 0 0 341.9533 400.0901@6.0569696 0 13.524298 12.259744 0 12.798471 0 13.81348 0 0 13.954287 0 11.579787 14.198676 13.05172 12.2237 12.567243 13.269419 11.722808 0 0 0 11.932214 12.38694 0 14.018635 13.26898 12.0199375 365.8953 341.9533@7.188964 0 0 0 0 0 0 14.380528 0 0 14.53187 0 0 13.437882 0 0 0 12.647458 0 13.520495 13.570093 13.674191 0 0 0 13.7657 12.0199375 0 258.085 365.8953@4.6659803 0 0 0 0 0 0 0 0 0 0 0 0 0 16.5599 0 0 13.781258 0 14.7583275 15.366767 14.532965 0 0 0 0 0 0 1842.3728 Ribothymidine C16744 0 0 0 0 0 0 0 0 0 13.734391 17.039005 17.002419 17.330313 17.339823 13.169925 17.211014 17.359175 12.155134 17.259365 17.229391 17.437052 12.895007 17.325165 16.077547 17.29261 17.399937 17.419828 483.9979 1842.3728@6.826959 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1356.3782 483.9979@4.4009824 0 0 0 0 0 0 0 0 0 0 0 0 0 14.664281 0 0 0 0 14.020805 15.559108 15.002771 0 0 0 0 0 0 972.0212 > limit null 4.4549813 0 0 0 0 0 0 0 0 0 13.922864 13.035315 12.90933 13.697401 13.910455 12.684968 0 13.2146225 11.31345 14.357346 14.484445 14.501714 11.565578 13.119427 12.993823 0 0 0 627.2721 972.0212@3.278989 0 15.331197 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15.713468 15.840336 15.722087 0 0 0 0 0 0 2617.0583 C21 H35 N14 O9 0 0 0 0 0 0 0 0 0 0 14.937374 13.793299 0 14.825803 14.595258 13.644307 11.952377 14.1605015 11.5068035 13.759889 14.132339 14.898554 13.628446 13.294909 11.906138 0 12.91083 2492.5615 2617.0583@3.3039918 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1836.0361 2492.5615@6.799967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2370.366 1836.0361@3.3129895 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2768.0725 2370.366@7.2719603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1481.0397 2768.0725@3.2959926 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3228.442 1481.0397@3.3459895 0 14.697564 0 0 0 0 15.396371 0 0 15.884171 0 0 15.524358 0 0 0 0 0 15.460808 15.421999 15.506276 0 0 0 15.606145 15.178743 0 1458.2423 3228.442@3.336988 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1013.0217 1458.2423@3.3159897 0 12.88398 0 0 0 0 13.9008665 0 0 14.2081585 0 0 14.610968 0 0 0 0 0 13.073305 14.121939 14.256947 0 0 0 14.59782 11.47978 0 3263.762 1013.0217@3.306989 0 14.329586 0 0 0 0 15.123435 0 0 15.626991 0 0 15.62608 0 0 0 0 0 15.129363 15.265542 15.190134 0 0 0 15.47605 15.217011 0 2557.5703 3263.762@3.3239896 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1708.5237 2557.5703@3.3009934 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 825.1538 1708.5237@3.3299901 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1223.8285 825.1538@7.2779565 0 0 0 0 0 0 0 0 0 0 0 0 14.449794 0 0 0 12.861669 0 14.44035 14.43019 14.437621 0 0 0 14.071798 0 0 531.0765 1223.8285@3.341989 0 14.065416 0 0 0 0 15.493073 0 0 15.7569475 0 0 15.856887 0 0 0 0 0 15.112602 15.727016 15.558392 0 0 0 15.601567 15.137352 0 1329.0349 531.0765@1.0849988 14.228744 0 0 0 0 0 12.096715 0 0 0 0 0 12.544482 0 0 12.977637 0 0 12.404344 0 0 13.344435 0 0 0 0 0 326.1916 1329.0349@3.3189895 0 15.041188 0 0 0 0 15.80811 0 0 16.064615 0 0 15.911837 0 0 0 0 0 0 15.591347 15.723368 0 0 0 15.790654 15.3751745 0 438.2986 326.1916@2.794992 14.651725 0 0 0 13.498724 15.84213 0 0 15.240194 0 0 13.227465 0 0 15.084061 14.17625 0 13.944163 0 0 0 14.6893425 15.717087 0 0 0 15.908205 1172.276 3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol 0 0 0 0 0 0 0 0 0 12.414684 14.031701 14.154581 0 13.9151325 14.14633 11.892543 13.597354 13.880923 0 0 0 13.123151 13.544843 13.538916 0 0 0 209.978 1172.276@3.306989 0 15.806977 0 0 0 0 16.252499 0 0 16.521032 0 0 16.430616 0 0 0 0 0 16.29279 16.35004 16.293453 0 0 0 0 16.16414 0 1836.0383 209.978@1.6389977 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 753.9114 1836.0383@3.3069897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2635.5706 753.9114@5.699966 0 13.181928 0 0 0 0 0 0 0 0 0 0 14.197141 0 0 0 0 0 13.6775 13.915787 13.74094 0 0 0 14.259963 13.306347 0 710.1336 2635.5706@5.6969757 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1755.534 C28 H18 N14 O10 0 0 0 0 0 0 0 0 0 13.940772 13.677279 13.766114 15.113499 15.159556 13.69327 0 14.909237 13.004045 15.204991 14.900065 15.233469 13.103452 13.861474 14.029115 13.236313 13.186888 0 950.4907 1755.534@3.3079898 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2215.5408 950.4907@6.2299695 0 0 0 0 0 0 0 0 0 13.680689 0 0 13.605017 12.721526 0 0 0 0 13.285258 0 13.829425 0 0 0 15.098485 13.457124 0 483.1062 2215.5408@3.3119922 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.0311 C13 H25 N O18 null 6.776962 0 0 0 0 0 0 0 0 0 13.223248 13.45815 0 14.21485 14.076398 12.643856 13.521232 14.473135 11.610564 12.878434 12.718961 12.748194 12.54858 13.080152 12.974415 12.566292 0 0 604.009 251.0311@1.9769968 0 13.839992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.592574 2051.0386 604.009@1.0399991 12.351214 0 0 0 0 0 14.441322 0 0 12.995591 0 0 14.22287 0 0 0 0 0 13.2537 0 0 11.536733 0 0 14.469387 0 0 1205.1708 2051.0386@3.3119917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 509.088 1205.1708@7.289956 0 0 0 0 0 0 0 0 0 0 0 0 14.488656 0 0 0 13.607677 0 14.311678 14.298706 14.273578 0 0 0 14.437688 0 0 624.2089 509.088@7.311957 0 0 0 0 0 0 0 0 0 0 0 0 13.482808 13.954015 0 0 0 0 14.496854 14.3387375 14.412306 0 0 0 13.959187 0 0 1650.5363 624.2089@2.806992 0 0 0 0 0 0 0 0 0 0 14.486961 14.031614 0 0 14.113336 0 0 13.261508 0 0 0 12.329797 13.363314 13.088623 0 0 0 611.2779 1650.5363@3.313989 0 0 0 0 0 0 14.914011 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 662.3363 611.2779@9.949933 0 0 0 0 0 0 0 0 0 14.21576 0 0 15.066132 0 0 0 0 0 14.498163 14.5237465 14.40574 0 0 0 0 0 0 2640.0684 662.3363@6.822962 0 0 0 0 0 0 0 0 0 0 0 0 13.527966 12.479527 0 0 13.384649 0 13.408994 13.335809 13.286703 0 0 0 12.963077 0 0 1706.5258 2640.0684@2.5059936 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2321.0527 1706.5258@3.2539923 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.0076 2321.0527@3.3309917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2879.2104 209.0076@6.089973 0 11.5377035 11.9904585 0 0 0 14.369529 0 11.52552 14.0741415 0 0 0 12.410981 0 0 0 0 0 0 0 0 0 0 0 13.442684 0 1465.0951 2879.2104@0.6480002 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.1048 1465.0951@5.688971 12.012625 12.242877 0 0 0 0 14.269638 0 11.710376 13.693922 11.592924 0 14.237957 12.091105 12.239002 11.538673 12.005625 0 13.505067 13.529675 13.561646 12.158926 11.718961 0 14.36523 12.981566 0 1302.4529 C8 H18 N3 O9 0 0 0 0 0 0 0 0 0 0 13.455199 0 13.766632 14.442166 12.355903 13.278449 14.223097 0 13.980764 13.89586 13.856426 13.23002 0 13.272047 0 0 12.982994 2724.074 1302.4529@5.694965 0 12.4607115 0 0 0 0 14.480411 0 0 14.084974 0 0 14.233769 0 0 0 0 0 13.675185 13.667111 13.68014 0 0 0 14.144978 12.840777 0 654.2826 2724.074@3.3369915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 850.8283 654.2826@9.556937 0 0 0 0 0 0 0 0 0 16.15636 0 0 0 15.005537 0 0 0 0 0 0 13.550747 0 0 0 0 0 0 1864.536 850.8283@7.6169543 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.669992 0 14.379988 14.3596115 14.455969 0 0 0 0 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0 15.288218 15.602263 15.507578 0 0 0 0 0 0 591.0348 306.0546@8.758944 0 0 0 0 0 0 0 0 0 0 0 0 13.393927 0 0 0 0 0 15.481074 15.274415 15.402846 0 0 0 0 0 0 193.0556 591.0348@2.1399958 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1348.2787 C8 H9 N4 S 0 0 0 0 0 0 0 0 0 0 13.566886 13.774683 12.356177 13.5786085 13.919794 0 12.803727 13.16836 0 11.676397 11.979782 0 0 0 0 0 0 2208.546 1348.2787@3.3109906 0 0 0 0 0 0 15.680058 0 0 0 0 0 0 0 0 0 0 0 15.434824 15.605392 15.648498 0 0 0 0 15.406636 0 1376.5297 2208.546@3.3039901 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.9534 1376.5297@3.3589895 0 14.405872 0 0 0 0 15.343533 0 0 15.690516 0 0 15.573145 0 0 0 0 0 15.37616 15.325516 15.510425 0 0 0 15.513172 14.891214 0 330.2398 253.9534@2.7079928 13.635718 0 0 0 0 0 14.993823 16.178938 14.1369915 0 0 13.823865 0 0 12.973877 0 0 13.065416 0 13.872868 12.765699 0 0 0 14.647628 13.923235 12.787495 328.2242 9S,10S,11R-trihydroxy-12Z-octadecenoic acid 0 0 0 0 0 0 0 0 0 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13.895575 0 2514.543 474.2478@2.786992 14.997003 0 0 0 0 12.851163 0 0 14.288145 0 12.799484 14.190982 0 0 13.5437565 14.30071 0 13.746934 0 0 0 14.573411 13.220832 13.696751 0 0 14.033165 372.998 2514.543@6.8069673 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1193.6587 372.998@7.467952 0 13.499099 0 0 14.433129 0 14.466714 0 0 0 14.41442 0 0 0 0 14.262535 0 0 0 0 0 14.205641 14.248446 14.493606 0 0 14.120319 2644.0645 1193.6587@6.655961 0 0 0 0 0 0 0 0 0 12.977817 0 0 14.761239 0 0 0 0 0 15.047295 15.237397 15.275724 0 0 0 13.264883 0 0 324.1897 2644.0645@3.0829906 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2634.5632 324.1897@6.385964 0 0 0 0 0 0 0 0 0 0 0 0 14.718373 0 0 0 0 0 12.968307 13.154344 14.159793 0 0 0 0 0 0 311.1199 2634.5632@3.2649908 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.9938 C8 H13 N11 O3 0 0 0 0 0 0 0 0 0 18.68254 15.929651 15.767384 17.739807 16.908745 14.8626375 0 16.14607 0 17.252785 17.71365 17.480907 14.388959 15.266494 15.42075 0 14.738831 0 1425.0367 346.9938@6.8079576 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.493855 11.394463 0 11.452242 0 0 0 0 0 0 0 0 1376.0308 1425.0367@2.3559937 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177.046 1376.0308@3.3339891 0 15.64667 0 0 0 0 15.99243 0 0 16.236462 0 0 16.130531 0 0 0 0 0 15.968374 16.13256 15.987575 0 0 0 16.198694 15.914852 0 1705.0249 177.046@3.6479886 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.34679 0 0 0 0 0 0 0 0 0 0 1106.2708 1705.0249@3.3119917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 642.1553 1106.2708@3.351989 0 13.709515 0 0 0 0 14.576426 0 0 14.893823 0 0 15.1970625 0 0 0 0 0 0 14.560153 0 0 0 0 0 14.259816 0 513.0096 642.1553@8.672942 0 13.2004385 0 0 13.448632 0 0 13.62685 0 0 0 0 0 0 0 13.352044 0 0 0 0 0 12.967046 0 13.406869 0 14.2362385 0 162.9133 513.0096@6.8159637 0 0 0 0 0 0 0 0 0 0 0 0 13.710914 14.193372 0 0 14.618672 0 13.949826 14.267153 14.390505 0 0 0 0 0 0 503.1339 162.9133@7.5819645 0 0 0 0 0 0 14.771747 0 0 15.557643 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15.866071 15.131495 0 1413.2856 503.1339@7.461956 0 0 0 0 0 0 0 0 0 0 0 0 14.035401 13.345129 0 12.183635 14.081567 0 14.225282 14.110483 14.252739 0 0 0 0 0 0 1384.4333 1413.2856@2.3659945 0 0 0 0 0 0 16.10218 0 0 0 0 0 15.962308 0 12.819381 0 0 14.541399 0 0 0 0 0 0 0 0 0 985.2712 1384.4333@3.3289893 0 12.053587 0 0 0 0 13.877955 0 0 14.230696 0 0 14.40574 0 0 0 0 0 14.279756 13.456354 13.812077 0 0 0 13.561646 13.821973 0 981.6848 985.2712@3.853986 0 0 0 0 0 0 0 0 0 0 13.547617 14.320236 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 513.01 981.6848@3.18399 0 15.378159 0 0 0 0 16.130249 0 0 0 0 0 0 14.405008 0 0 14.450373 0 15.924929 0 0 0 0 0 0 15.719709 0 335.0083 513.01@7.1939583 0 0 0 0 0 0 0 0 0 0 0 0 13.768598 0 0 0 0 0 14.013147 14.454428 14.349627 0 0 0 0 0 0 2190.5393 335.0083@2.7979925 15.79096 0 15.905975 0 0 14.114067 0 0 15.48265 0 0 13.876229 0 0 0 0 0 15.546473 0 0 0 15.195987 14.798371 14.430518 0 0 15.6316595 1080.1318 2190.5393@3.311993 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 541.9898 1080.1318@7.3199577 0 14.140111 0 0 0 0 14.046699 0 0 14.066425 0 0 0 12.996826 0 0 0 0 0 0 0 0 0 0 0 12.8919735 0 812.0973 541.9898@2.7829924 14.746408 0 0 0 13.565935 14.206404 0 0 15.430191 0 11.693922 14.584494 0 0 14.940773 14.102878 0 14.502086 0 0 0 14.989039 14.468624 14.469579 0 0 15.361635 1459.4388 812.0973@3.841987 0 0 0 0 0 0 0 0 0 0 13.752694 12.536975 0 14.566768 0 0 13.464163 0 14.480474 0 14.747878 0 12.207319 13.380326 0 0 0 602.2972 1459.4388@3.3339891 0 13.627419 0 0 0 0 14.583906 0 0 14.979202 0 0 14.300853 0 0 0 0 0 14.614365 14.778436 14.861863 0 0 0 14.436191 14.415544 0 2349.0466 602.2972@4.0879836 0 11.977281 0 0 0 0 13.700439 0 0 14.303424 0 0 13.34499 0 0 0 0 0 0 0 0 0 0 0 14.017157 13.531625 0 162.014 2349.0466@3.3439896 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.9448 162.014@2.5419939 0 0 0 0 0 0 17.27192 0 0 0 0 0 0 0 0 0 0 0 17.48674 17.621344 17.625387 0 0 0 17.640415 17.365784 0 424.0683 159.9448@6.654968 0 0 0 0 0 0 0 0 0 0 0 0 13.161132 0 0 0 0 0 0 12.623881 0 0 0 0 13.103125 0 0 436.0901 Cefuroxime null 6.806961 C06894 0 0 0 0 0 0 0 0 0 19.24959 16.068295 15.595374 15.898389 15.856864 15.829276 15.974369 14.615803 15.688032 16.152899 16.189283 16.10781 15.673805 15.9227705 15.906351 14.183402 0 0 419.0199 436.0901@1.089999 14.253478 0 0 0 0 0 12.441648 0 0 0 0 0 11.909143 0 0 0 0 0 0 0 0 13.495979 0 0 12.373408 0 0 391.8782 419.0199@5.9769692 0 12.182084 0 0 0 0 13.919329 0 0 0 0 0 14.120238 0 0 0 0 0 12.951649 13.231071 13.111625 0 0 0 14.042172 13.75259 0 3264.097 391.8782@7.524956 0 15.670213 0 0 15.520219 14.389296 14.433194 15.462917 0 15.100375 15.004265 0 11.908768 12.617007 15.110565 15.787724 12.505563 0 0 12.013323 11.402479 15.347137 15.369767 15.462439 0 14.5376425 13.7305765 1327.8358 3264.097@3.3339925 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.973 1327.8358@3.3209887 0 0 0 0 0 0 0 0 0 14.109341 0 0 14.360367 0 0 0 0 0 0 14.099429 13.761032 0 0 0 14.320236 0 0 2645.058 313.973@2.0299957 0 13.734391 0 0 14.893111 14.819331 14.602293 14.624624 14.81017 14.372866 0 0 0 14.63719 14.439311 0 14.093336 0 0 14.762433 0 14.146807 14.80186 14.836395 0 0 14.970376 789.9833 2645.058@3.353989 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.9775 789.9833@1.2629985 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.088539 13.95819 13.90661 0 0 0 0 0 0 876.3454 246.9775@7.538954 0 0 0 0 0 13.13667 0 0 0 0 0 0 13.933875 0 0 0 0 0 0 0 0 0 0 12.535519 0 12.942148 13.193679 1084.2367 876.3454@3.341989 0 14.380325 0 0 0 0 15.015284 0 0 15.249447 0 0 15.479812 0 0 0 0 0 14.4485035 15.161014 14.945169 0 0 0 15.120399 14.4485035 0 708.1351 1084.2367@4.433982 0 0 0 0 0 0 0 0 0 13.327552 0 0 13.489096 14.284607 0 0 13.255619 0 13.561049 13.723661 13.669882 0 0 0 0 0 0 1318.5352 C35 H14 N15 O4 null 4.451982 0 0 0 0 0 0 0 0 0 16.202276 15.896403 15.820652 16.434513 17.059874 15.799534 12.092096 16.899876 14.61448 17.479788 17.139381 17.382572 14.974818 16.036003 16.269438 14.015067 14.043113 0 590.0374 1318.5352@3.3209891 0 16.158964 0 0 0 0 0 0 0 16.960058 0 0 16.932331 0 0 0 0 0 16.642601 16.602568 0 0 0 0 0 16.406769 0 334.1155 590.0374@2.1849942 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1689.9401 334.1155@4.4519815 0 0 0 0 0 0 0 0 0 0 12.970645 12.961811 0 12.863412 12.913825 0 0 11.979068 13.966686 14.026005 14.005097 12.480033 13.337901 13.079819 0 0 0 251.9557 1689.9401@3.340989 0 12.204572 0 0 0 0 14.753948 0 0 14.816383 0 0 14.766425 0 0 0 0 0 14.440156 14.390035 14.112277 0 0 0 0 13.9985895 0 460.1782 251.9557@2.7109928 13.731107 0 0 0 0 0 0 0 14.298994 0 0 13.736085 0 0 13.017505 0 0 13.193525 0 0 0 0 0 0 0 0 12.804333 975.5098 460.1782@7.137959 0 12.0358305 0 0 0 0 0 0 0 0 0 0 13.040461 0 0 0 12.488593 0 13.63481 13.832495 13.872097 0 0 0 13.2579775 0 0 261.079 975.5098@6.232967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.188356 14.658546 14.704336 0 0 0 0 0 0 639.0879 261.079@6.5159636 0 0 0 0 0 0 0 0 0 0 0 0 12.723447 13.170708 0 0 0 0 0 0 0 0 0 0 13.232421 14.066174 0 1523.242 639.0879@1.5569975 0 0 0 0 0 0 0 0 0 14.294189 0 0 14.600203 0 0 0 12.690871 0 12.456867 12.5326 12.559137 0 0 0 13.517546 0 0 841.0105 1523.242@3.3469892 0 0 0 0 0 0 15.255214 0 0 15.801379 0 0 15.697049 0 0 0 0 0 0 15.511105 15.4265585 0 0 0 15.570567 15.219281 0 444.0952 841.0105@3.0699906 0 0 0 0 0 0 0 0 0 0 0 0 0 16.43246 0 0 16.220587 0 0 0 0 0 0 0 0 0 0 1360.2845 444.0952@5.647971 0 0 0 0 0 0 0 0 0 14.912936 13.362081 0 15.65007 14.631007 0 0 14.492917 12.24674 14.886935 15.4527235 15.475196 0 0 13.057653 0 0 0 368.9474 1360.2845@3.3009923 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 460.2809 368.9474@3.1669917 0 0 0 0 0 0 0 0 0 0 13.929535 13.822969 0 0 13.832594 0 0 13.6154 0 0 0 14.083812 13.695881 13.710591 0 0 0 392.2931 Lys Trp Lys 0 0 0 0 0 0 0 0 0 11.92407 13.815483 13.805442 0 13.747773 13.895197 0 13.425871 13.721741 0 0 0 12.991168 13.568669 13.542912 0 0 0 282.0027 392.2931@1.2639985 0 0 0 0 0 0 0 0 0 14.739728 16.340162 16.370245 13.6581 16.163433 16.410633 14.3899 15.878315 16.145018 12.559137 13.04354 13.405673 15.468274 15.975109 15.960816 0 0 12.418116 870.1182 282.0027@2.1159954 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 644.0949 > limit null 6.808962 0 0 0 0 0 0 0 0 0 14.121858 13.653293 12.927221 11.50928 12.960002 13.633563 13.406604 12.707143 13.323337 11.986909 12.510517 12.190443 13.270295 13.624567 13.538067 0 0 0 3138.0962 644.0949@1.054999 14.26158 0 0 0 0 0 11.857981 0 0 0 0 0 11.323055 0 0 0 0 0 0 0 0 13.018722 0 0 11.861862 0 0 624.0269 3138.0962@3.3149905 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.0069 624.0269@1.066999 0 0 0 0 0 0 13.704228 0 0 12.63004 0 0 13.574001 0 0 0 0 0 12.612177 0 0 0 0 0 13.06289 0 0 623.2017 289.0069@6.686961 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 754.1383 623.2017@6.039973 0 0 0 0 0 0 13.987353 0 0 13.470277 0 0 14.185418 11.859534 0 0 12.482052 0 0 12.049849 11.52943 0 0 0 13.78933 13.304494 0 2535.6492 754.1383@4.4609838 0 0 0 0 0 0 0 0 0 15.029717 0 0 15.21648 0 0 0 0 0 0 0 0 0 12.094738 0 0 0 0 399.1438 2535.6492@3.343991 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3136.428 C22 H23 O7 null 1.166999 0 0 0 0 0 0 0 0 0 0 13.019243 13.153869 11.831307 13.795126 14.0292015 0 13.016983 13.50829 0 11.292321 0 12.522827 12.986019 13.278885 0 0 0 210.0116 3136.428@3.32599 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 928.0179 210.0116@1.6529971 0 0 0 0 0 0 0 0 0 0 12.542307 0 0 0 11.456868 0 0 12.379919 0 0 0 0 0 0 0 0 0 1031.0247 928.0179@3.338989 0 0 0 0 0 0 13.650827 0 0 14.674745 0 0 14.623996 0 0 0 0 0 0 13.330496 14.0057125 0 0 0 14.765855 14.190364 0 811.0208 1031.0247@3.3219893 0 14.0228 0 0 0 0 14.884266 0 0 15.015982 0 0 14.6091795 0 0 0 0 0 14.840877 14.238704 14.923931 0 0 0 14.875173 14.2886505 0 1522.6505 811.0208@3.3289893 0 0 0 0 0 0 13.383299 0 0 0 0 0 0 0 0 0 0 0 13.020285 0 0 0 0 0 0 12.458919 0 3207.4595 1522.6505@3.3449895 0 12.892353 0 0 0 0 13.8253565 0 0 14.708545 0 0 15.07184 0 0 0 0 0 14.232271 14.942514 14.594033 0 0 0 14.60438 14.414024 0 1292.7838 3207.4595@3.3499873 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.9286 1292.7838@3.3179905 0 0 0 0 0 0 0 0 0 0 0 0 14.342282 0 0 0 0 0 0 14.157584 14.176797 0 0 0 0 13.434107 0 2798.0713 255.9286@7.6479506 0 0 0 0 0 16.173424 0 0 0 0 16.466698 0 0 0 0 16.615356 0 0 0 0 0 0 0 16.582554 0 0 0 1512.445 2798.0713@2.3409946 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 693.6766 1512.445@3.3339891 0 13.616203 0 0 0 0 14.40594 0 0 14.728453 0 0 15.014674 0 0 0 0 0 14.219243 14.925229 14.742994 0 0 0 14.974684 14.307414 0 1893.0339 693.6766@3.2989893 0 0 0 0 0 0 14.343671 0 0 0 0 0 14.275179 0 0 0 0 0 14.080483 14.494168 13.30905 0 0 0 14.609237 13.815284 0 2161.5354 1893.0339@2.5119936 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2183.0466 2161.5354@3.340992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3194.4294 2183.0466@3.3139918 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 526.0451 3194.4294@3.336992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2637.0674 526.0451@3.15499 0 0 0 0 0 0 0 0 0 0 13.144659 13.997886 0 0 13.309476 0 0 13.128316 0 0 0 13.262241 12.927221 12.922027 0 0 0 1295.5221 2637.0674@2.5539942 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2202.4265 1295.5221@3.306989 0 15.522766 0 0 0 0 15.942858 0 0 16.378769 0 0 16.210043 0 0 0 0 0 16.113764 16.21809 15.986443 0 0 0 16.231052 15.946815 0 580.0702 2202.4265@6.813968 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446.0529 580.0702@4.4559817 0 0 0 0 0 0 0 0 0 0 14.257904 14.157346 0 0 14.095232 13.308196 0 13.987264 0 0 0 14.371096 14.102797 12.788311 0 0 0 2694.0664 446.0529@3.8499851 0 0 0 0 0 0 0 0 0 0 0 14.392317 0 0 14.615285 0 0 14.153631 0 0 0 0 0 0 0 0 0 1033.3582 2694.0664@3.065991 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.9486 1033.3582@3.2559893 0 14.917465 0 0 0 0 15.344643 0 0 15.878769 0 0 15.456418 0 0 0 0 0 15.195104 15.5297365 15.416336 0 0 0 15.620964 15.159162 0 1294.53 188.9486@5.9819703 13.219774 0 14.559915 0 13.778796 14.719657 0 14.697999 14.257904 0 0 0 0 13.421538 0 0 13.646559 0 0 0 0 13.22581 0 14.606232 0 0 13.462886 1171.1523 1294.53@3.311989 0 15.130973 0 0 0 0 15.564328 0 0 0 0 0 15.438337 0 0 0 0 0 15.553299 0 0 0 0 0 0 14.755462 0 1344.723 1171.1523@5.6979733 0 0 0 0 0 0 14.068442 0 0 13.392586 0 0 13.913637 0 0 0 0 0 13.052398 0 0 0 0 0 13.951921 0 0 2747.0708 1344.723@7.1589594 0 0 0 0 0 0 0 0 0 14.626907 0 0 13.781053 0 0 0 0 0 12.195065 12.969386 12.546412 0 0 0 0 0 0 1595.2103 2747.0708@2.4559934 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3210.7698 1595.2103@3.2679892 0 13.771901 0 0 0 0 14.816383 0 0 15.338284 0 0 0 0 0 0 0 0 0 15.222719 15.360984 0 0 0 0 0 0 926.4939 3210.7698@3.2909904 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2184.044 926.4939@7.2869573 0 0 0 0 0 0 0 0 0 12.240494 0 0 14.382691 0 0 0 11.62571 0 13.494356 13.789125 13.656871 0 0 0 14.133864 0 0 396.9773 2184.044@3.3079922 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2672.0603 396.9773@4.100983 0 0 0 0 0 0 0 0 0 0 0 0 12.137952 0 0 0 0 0 12.532113 13.090113 12.686281 0 0 0 13.937925 13.270004 0 1365.4318 2672.0603@3.3159916 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2797.584 1365.4318@5.6899753 0 0 0 0 0 0 13.812378 0 0 13.527722 0 0 13.721847 0 0 0 0 11.5727005 13.179443 13.562362 13.110809 0 0 0 13.82635 0 0 1027.52 2797.584@3.0529919 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 494.2316 1027.52@3.3139918 0 12.629129 0 0 0 0 12.934613 0 0 14.048912 0 0 14.372457 0 0 0 0 0 0 12.431498 0 0 0 0 13.832495 12.737669 0 1376.1938 494.2316@4.086986 0 0 0 0 0 0 13.352181 0 0 13.666557 0 0 13.068443 0 0 0 0 0 13.509032 13.87738 13.743888 0 0 0 13.349558 13.589651 0 246.0847 1376.1938@7.3049564 0 0 0 0 0 0 0 0 0 0 0 0 13.800192 0 0 0 11.930367 0 13.57613 13.663335 13.422196 0 0 0 13.890169 0 0 1322.5298 5,6-Dihydrouridine 0 0 0 0 0 0 0 0 0 14.086883 12.60061 11.550265 13.87479 12.97728 12.27088 11.730045 13.206556 11.399278 13.671209 14.184411 13.848524 0 12.199365 0 13.750813 13.008604 11.785452 821.2896 1322.5298@3.0809908 0 15.337587 0 0 0 0 0 0 0 0 0 0 0 14.242803 0 0 14.260625 0 0 0 0 0 0 0 0 0 0 2350.0474 821.2896@10.075933 0 0 0 0 0 0 0 0 0 0 0 0 0 12.53406 0 0 0 0 15.870629 0 15.890145 0 0 0 0 0 0 112.0272 2350.0474@3.3239915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.9586 112.0272@1.6829972 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.9224 156.9586@2.667993 0 0 0 0 0 0 0 0 0 15.497229 0 0 15.325411 0 0 0 0 0 0 12.761967 12.319954 0 0 0 0 0 0 944.0203 308.9224@2.6839926 15.610938 0 0 0 0 0 0 0 15.824238 0 0 15.810647 0 0 15.8811865 15.905175 0 15.828335 0 0 0 15.692834 0 14.934796 0 0 0 2796.5686 944.0203@2.3069944 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1358.3752 2796.5686@3.146994 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 494.9413 > limit null 4.4459805 0 0 0 0 0 0 0 0 0 13.484697 12.436451 12.441907 13.341935 13.336785 12.161761 0 12.761552 0 13.856814 13.993912 14.005625 0 12.304067 12.555787 0 0 0 1223.4314 494.9413@3.8549857 0 0 0 0 0 0 0 0 0 0 0 0 0 13.296343 0 0 13.892827 0 12.529675 12.436451 12.486333 0 0 0 0 0 0 197.884 1223.4314@3.053991 0 0 0 0 0 0 0 0 0 0 0 0 0 12.571516 0 0 12.675736 0 0 0 0 0 0 0 0 0 0 558.2715 197.884@3.5839884 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.745622 0 0 13.038576 0 14.031873 3172.7583 558.2715@3.7439868 0 12.167418 0 0 0 0 12.794821 0 0 12.324743 0 0 12.043711 0 0 0 0 0 0 0 0 0 0 0 13.358515 14.186966 0 317.8966 3172.7583@3.33499 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1019.5341 317.8966@7.5939546 0 14.484445 14.278812 0 12.615629 12.753426 0 13.009479 0 0 13.193063 0 0 0 15.203654 12.97871 11.548822 0 0 0 0 0 12.487589 12.4648 0 0 14.847302 285.1059 1019.5341@6.2409663 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.195065 14.479401 14.366868 0 0 0 12.641375 0 0 290.957 285.1059@6.882961 0 12.627078 0 0 0 0 0 0 0 0 0 0 13.2348175 0 0 0 0 0 13.578491 16.091042 15.011839 0 0 0 0 0 0 3245.4404 290.957@7.186957 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.126785 0 14.179521 0 0 0 13.023235 0 0 1064.267 3245.4404@3.341992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1429.2756 1064.267@6.7909627 0 0 0 0 0 0 0 0 0 0 0 0 13.2537 12.075812 0 0 12.781565 0 13.881687 13.664114 13.673088 0 0 0 0 0 0 438.11 1429.2756@3.347989 0 14.258124 0 0 0 0 15.287964 0 0 0 0 0 15.353388 0 0 0 0 0 15.261654 15.242802 15.3221035 0 0 0 0 0 0 259.0453 438.11@6.802961 0 0 0 0 0 0 0 0 0 0 0 0 13.593275 13.268688 0 0 13.782384 0 13.849405 13.836939 13.921469 0 0 0 0 0 0 2376.0505 259.0453@2.1869955 0 0 0 0 0 0 13.550025 0 0 0 0 0 0 0 0 0 0 0 0 0 14.133222 0 0 0 13.467096 0 0 1214.0276 2376.0505@3.0729916 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2555.579 1214.0276@3.3399887 0 14.031098 0 0 0 0 14.534972 0 0 14.812929 0 0 14.858563 0 0 0 0 0 14.579552 15.205831 14.84877 0 0 0 0 14.273722 0 283.0912 2555.579@3.3369887 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0321 283.0912@3.5809877 0 0 0 0 0 0 0 0 0 13.625481 0 0 14.418973 0 0 0 0 0 13.6322 13.927871 0 0 0 0 13.705848 0 0 911.2033 C4 H4 N4 O2 null 1.5479975 0 0 0 0 0 0 0 0 0 18.60714 16.634897 16.14416 18.578571 17.703444 16.341623 16.438435 17.704336 16.105602 17.666307 17.737043 17.676239 15.665919 16.123697 16.181211 18.410984 17.655132 16.275524 526.0316 911.2033@6.607964 0 0 0 0 0 0 0 0 0 0 0 0 12.903317 0 0 0 0 0 14.576957 14.16969 14.3602295 0 0 0 0 0 0 948.4902 526.0316@3.743987 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.628844 15.000396 14.947272 0 0 0 0 0 0 852.7635 948.4902@6.202967 0 14.407666 0 0 0 0 13.968216 0 0 14.929767 0 0 15.441226 12.735768 0 0 11.85331 0 13.415874 15.969319 15.656229 0 0 0 16.488468 12.508537 0 315.2037 852.7635@3.3289895 0 0 0 0 0 0 15.607821 0 0 16.074245 0 0 15.776124 0 0 0 0 0 15.802163 15.781718 0 0 0 0 0 15.455681 0 1345.5381 315.2037@3.6059873 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.687157 14.009741 13.891593 0 0 0 0 0 0 1251.7007 1345.5381@2.5479944 0 0 15.556746 0 0 15.582407 0 0 0 0 0 0 0 0 0 0 0 15.125494 0 0 15.526866 0 0 15.540279 14.326289 0 14.130732 366.1256 1251.7007@6.6979604 0 0 0 0 0 0 13.406073 0 0 14.013236 0 0 0 12.101647 0 0 0 0 11.466586 11.638888 0 0 0 0 0 0 0 3204.7288 366.1256@2.8499918 0 0 0 0 0 0 0 0 0 0 13.733863 12.978174 0 0 14.40068 0 0 13.3072 0 0 0 13.407665 14.524114 14.4292755 0 0 0 197.8836 3204.7288@6.798964 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1543.239 197.8836@1.2759986 0 0 0 0 0 0 12.76963 0 0 12.274379 0 0 0 0 0 0 0 0 14.033939 13.418906 13.731849 0 0 0 13.200286 0 0 786.5145 1543.239@3.3319898 0 0 0 0 0 0 14.348728 0 0 14.959822 0 0 14.606636 0 0 0 0 0 14.469579 13.565103 14.310115 0 0 0 0 13.875654 0 697.0087 786.5145@3.3239887 0 0 0 0 0 0 14.176017 0 0 13.832396 0 0 13.873924 0 0 0 0 0 14.338667 14.176641 14.006238 0 0 0 13.925925 0 0 1151.322 697.0087@3.320989 0 15.942423 0 0 0 0 16.511538 0 0 16.825867 0 0 16.637686 0 0 0 0 0 16.485058 16.525017 16.499924 0 0 0 16.711924 16.200573 0 1426.5391 1151.322@5.986967 0 12.432542 0 0 0 0 0 0 0 0 0 0 14.037033 11.355351 0 0 11.715104 0 13.278449 13.168202 13.439701 0 0 0 13.673531 13.239598 0 449.1597 1426.5391@2.5229936 14.225433 0 0 0 14.358033 0 0 0 15.411346 0 16.113438 15.511413 16.170258 0 15.508846 0 0 14.990902 0 15.870726 0 14.646165 15.955333 15.233245 0 0 0 483.1838 449.1597@6.545965 0 0 0 0 0 0 0 0 0 0 0 0 15.105418 12.950557 0 0 13.147364 0 14.908064 13.851749 14.086717 0 0 0 0 0 0 1116.4792 483.1838@3.910988 0 0 0 0 0 0 0 0 0 13.9355345 0 0 12.78402 0 0 0 0 0 0 12.3185425 11.693922 0 0 0 0 0 0 192.0237 1116.4792@5.6969786 0 0 0 0 0 0 14.011227 0 0 13.5068035 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 468.0866 192.0237@1.9759963 13.599564 0 14.238628 0 0 15.308802 0 0 15.039176 0 0 14.557763 0 15.325201 0 14.278377 14.798978 14.676893 0 15.914455 0 15.04354 15.0599785 15.070498 15.859534 0 15.590206 1373.0374 468.0866@3.15499 0 0 0 0 0 0 0 0 0 0 12.641826 13.914011 0 0 12.893681 0 0 12.86128 0 0 0 12.821176 12.30121 0 0 0 0 835.6858 1373.0374@2.5169935 0 12.894439 0 0 0 0 0 16.03198 0 0 16.164377 0 0 0 15.876758 0 0 14.669826 0 0 15.744072 15.637022 0 15.758301 0 0 0 492.1163 835.6858@3.306989 0 12.804736 0 0 0 0 14.387008 0 0 14.764147 0 0 14.898696 0 0 0 0 0 13.045759 14.532904 0 0 0 0 14.231446 12.283667 0 253.0783 C16 H18 N11 O6 S 0 0 0 0 0 0 0 0 0 12.174613 13.64847 13.594441 13.163335 13.558182 13.501838 0 12.815384 12.581672 13.9151325 14.177731 14.080151 13.033595 13.357826 13.660108 0 0 0 1373.5355 Thiorphan C01619 0 0 0 0 0 0 0 0 0 13.778693 11.846273 0 13.9309225 11.975131 11.870365 11.6339035 0 0 13.475734 13.956194 13.95683 0 0 0 12.737669 13.498226 12.044736 133.0186 1373.5355@2.5069935 13.656871 0 0 0 14.186888 0 0 0 14.513605 0 0 14.950784 0 0 0 14.073388 0 14.444626 0 0 15.653321 15.316494 15.465597 0 0 0 15.235004 1309.0342 133.0186@6.724962 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.955105 13.24094 0 0 0 15.404908 12.629129 0 300.8278 1309.0342@3.3059893 0 15.24878 0 0 0 0 15.6494255 0 0 0 0 0 0 0 0 0 0 0 15.706361 15.745306 15.437687 0 0 0 15.936362 15.371062 0 2056.0303 300.8278@4.470982 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.160422 14.086385 0 0 0 0 0 0 0 246.1181 2056.0303@3.3039918 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 499.0417 246.1181@6.7919617 0 0 0 0 0 0 0 0 0 13.566529 0 0 14.301282 12.851554 0 0 13.208692 0 13.805945 13.883979 13.862347 0 0 0 0 0 0 450.0773 499.0417@3.822986 0 0 0 0 0 0 0 0 0 15.336158 0 0 14.823217 0 0 0 0 0 0 13.414025 0 0 0 0 0 0 0 401.1535 450.0773@7.805951 0 0 0 0 0 0 0 0 0 0 0 0 0 15.157939 0 0 15.2225685 0 0 0 15.954082 0 0 0 0 0 0 931.7681 401.1535@7.1949587 0 0 0 0 0 0 0 0 0 12.853309 0 0 13.901811 12.71446 0 0 13.449277 0 13.919235 13.971273 13.967677 0 0 0 0 0 0 384.9972 931.7681@3.0339909 0 15.806398 0 0 0 0 0 0 0 0 0 0 0 14.97549 0 0 14.7305765 0 0 0 0 0 0 0 0 0 0 1685.2366 384.9972@1.6829972 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.626622 12.808964 12.802719 0 0 0 13.794314 13.087959 0 826.4407 1685.2366@3.3289886 0 0 0 0 0 0 0 0 0 0 0 0 11.733863 0 0 0 0 0 12.153868 12.754052 0 0 0 0 11.467096 0 0 1621.0381 826.4407@5.993967 0 0 11.599914 0 0 0 13.388555 0 0 14.579257 0 0 15.296451 14.952332 0 11.300352 12.916252 0 13.654748 15.831307 15.845906 0 0 12.430975 15.361292 14.795734 0 1226.0243 1621.0381@3.2969906 0 0 0 0 0 0 0 0 0 14.754887 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 589.0462 1226.0243@3.3589911 0 13.636511 0 0 0 0 14.245998 0 0 14.51027 0 0 14.304636 0 0 0 0 0 0 14.414751 14.100252 0 0 0 14.441453 13.94398 0 2855.0715 589.0462@1.0799994 14.093088 0 0 0 0 0 11.330357 0 0 0 0 0 11.950556 0 0 12.377481 0 0 0 0 0 13.201358 0 0 11.367961 0 0 520.1613 2855.0715@2.3989942 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1222.2312 520.1613@7.0309596 0 0 0 0 0 0 0 0 0 13.340823 0 0 14.035915 0 0 0 12.894249 0 14.249632 14.249632 14.145136 0 0 0 0 0 0 2638.0635 1222.2312@3.3449895 0 0 0 0 0 0 14.482807 0 0 14.895528 0 0 14.562898 0 0 0 0 0 14.724354 14.5692625 14.653965 0 0 0 14.048912 13.4618635 0 1895.0325 2638.0635@2.2239952 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2838.0615 1895.0325@2.5019922 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.0312 2838.0615@3.3339915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 654.1969 351.0312@5.975973 0 0 0 0 0 0 14.164121 0 0 13.190442 0 0 13.95174 0 0 0 0 0 12.694576 13.165221 13.2502985 0 0 0 14.0574 13.1430645 0 1397.4417 654.1969@4.4409823 0 0 0 0 0 0 0 0 0 12.235415 0 0 12.794009 0 0 0 0 0 13.226714 14.01044 13.79604 0 0 0 0 0 0 218.0786 1397.4417@5.695972 0 12.217352 0 0 0 0 13.725579 0 0 13.25724 0 0 13.408065 0 0 0 0 0 0 13.208539 13.156399 0 0 0 13.758744 0 0 2876.2048 218.0786@6.8179607 0 0 0 0 0 0 0 0 0 0 0 0 13.709084 12.309477 0 0 12.864379 0 14.16679 14.177886 14.092674 0 0 0 0 0 0 1555.0428 2876.2048@0.64900017 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2870.629 1555.0428@3.340989 0 0 0 0 0 0 15.076064 0 0 15.485138 0 0 15.397842 0 0 0 0 0 15.218563 15.422788 13.892447 0 0 0 0 14.771542 0 112.0167 2870.629@6.8019676 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.0485 112.0167@1.6209987 0 0 0 0 0 0 0 0 0 0 13.530284 0 0 0 13.935717 0 0 13.702173 0 0 0 0 0 0 0 0 0 718.0514 5-Hydroxysulfadiazine 0 0 0 0 0 0 0 0 0 0 0 0 12.372866 0 0 0 0 0 13.604437 14.002903 13.878434 0 12.451984 12.505068 13.375447 13.219169 0 930.0152 718.0514@1.0399992 14.090774 0 0 0 0 0 13.724194 0 0 12.032045 0 0 13.663335 0 0 12.502583 0 0 12.2697115 0 0 13.193988 0 0 13.556387 0 0 335.0122 930.0152@3.2679892 0 12.311464 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.292752 12.617927 0 0 0 0 14.138911 0 0 2691.0657 335.0122@2.3119957 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 801.192 2691.0657@2.558992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1086.2408 801.192@4.4459815 0 0 0 0 0 0 0 0 0 13.973877 0 0 14.100087 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2077.5476 1086.2408@4.465982 0 0 0 0 0 0 0 0 0 13.361807 0 0 13.691308 14.098691 0 0 13.029287 0 13.397809 13.769218 13.727495 0 0 0 0 0 0 695.0117 2077.5476@3.3289914 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.2361 695.0117@3.2419894 0 15.977281 0 0 0 0 16.45216 0 0 0 0 0 0 15.144699 0 0 14.972665 0 0 16.482447 0 0 0 0 0 16.343256 0 363.8824 343.2361@3.7989867 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.670546 14.341936 14.043797 0 0 0 0 0 0 1414.0334 363.8824@6.8159614 0 0 0 0 0 0 0 0 0 0 13.422984 0 0 14.365501 0 14.105336 15.059049 0 11.689562 0 13.314442 0 12.965243 14.0871315 0 0 0 1013.2578 1414.0334@2.6669931 0 0 0 0 12.150382 14.085804 14.516253 0 0 0 0 0 0 0 0 13.244066 0 0 0 0 0 0 0 0 0 0 0 434.0498 1013.2578@6.228967 0 12.952559 0 0 0 0 13.199825 0 0 11.33818 0 0 13.926203 0 0 0 0 0 0 0 0 0 0 0 12.580729 0 0 1087.4178 434.0498@6.642967 0 0 11.304352 0 0 0 13.552669 0 0 14.011751 11.72494 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1033.2946 1087.4178@6.2289658 0 13.402347 0 0 0 0 12.692833 0 0 0 0 0 14.08622 0 0 0 0 0 0 0 0 0 0 0 13.175862 0 0 486.1335 1033.2946@4.4489827 0 0 0 0 0 0 0 0 0 13.6185 0 0 13.823566 13.137471 0 0 12.122181 0 12.378023 12.924441 12.92147 0 0 0 0 0 0 1080.5682 486.1335@4.459981 0 0 0 0 0 0 0 0 0 0 0 0 0 12.161131 0 0 0 0 13.254143 13.397408 13.477758 0 0 0 0 0 0 1016.3441 1080.5682@6.8269615 0 0 0 0 0 0 0 0 0 13.90501 0 0 13.695555 12.6821165 0 0 0 0 12.686062 13.045076 12.868437 0 0 0 14.130893 12.488593 0 2797.7349 1016.3441@6.228967 0 13.315999 0 0 0 0 13.50668 0 0 11.493355 0 0 14.083646 0 0 0 0 0 0 0 0 0 0 0 13.026696 0 0 381.9138 2797.7349@3.2739923 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 436.1017 381.9138@2.4039946 14.606059 11.728771 14.14418 0 0 0 0 0 0 0 12.211584 13.342908 0 0 0 14.017157 0 13.98593 0 0 0 11.669329 0 0 0 0 0 437.0359 436.1017@5.8459697 0 0 0 0 0 0 13.33804 0 0 12.554109 0 0 0 0 0 0 0 0 13.451597 13.595607 13.800394 0 0 0 12.825157 0 0 641.2108 C17 H7 N7 O8 0 0 0 0 0 0 0 0 0 12.733227 13.711775 13.588949 12.673088 13.737458 13.670546 0 12.685843 12.876901 0 0 0 0 0 0 0 0 0 435.1439 641.2108@5.984969 0 15.072467 11.499348 0 11.365775 0 13.629583 0 0 12.82893 0 0 13.660888 13.569975 0 0 14.157346 0 14.778436 14.896616 14.907454 0 0 0 15.910877 13.207776 0 471.0912 435.1439@6.6519628 0 0 0 0 0 0 0 0 0 0 0 0 13.668552 0 0 0 0 0 13.986554 14.075812 13.87968 0 0 0 0 0 0 624.1664 471.0912@2.577993 13.004922 0 0 0 0 0 0 0 14.073807 0 0 12.6339035 0 0 0 0 0 12.935534 0 0 0 0 0 0 0 0 0 1109.0221 624.1664@1.0539993 12.485578 12.020286 12.424166 0 0 0 0 12.325586 12.547618 0 12.874598 12.920911 0 13.338876 13.765286 0 12.489096 13.260626 0 0 0 11.475734 11.879201 0 0 12.426789 13.250446 1640.0532 1109.0221@3.320989 0 13.054943 0 0 0 0 13.909705 0 0 14.048657 0 0 14.207472 0 0 0 0 0 13.95092 13.700223 14.166242 0 0 0 13.920726 12.392586 0 3171.7627 1640.0532@3.3229876 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.908205 0 0 0 0 0 0 0 429.0502 3171.7627@3.2159936 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2719.069 429.0502@2.0119963 0 0 0 0 0 0 14.209987 0 0 0 0 0 0 0 0 0 0 0 14.216215 14.730735 14.689835 0 0 0 14.302425 12.787495 0 633.1527 2719.069@3.3069918 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1032.6919 633.1527@7.106959 0 0 0 0 0 0 0 0 0 12.582377 0 0 14.064574 0 0 0 11.741467 0 13.49085 13.57341 13.412305 0 0 0 0 0 0 279.9092 1032.6919@3.2839892 0 13.684092 0 0 0 0 14.972531 0 0 15.222871 0 0 15.408097 0 0 0 0 0 14.604958 14.916626 14.777512 0 0 0 15.274123 14.665947 0 627.2716 279.9092@0.9389993 12.801909 13.16365 12.61379 0 12.468879 0 13.595957 0 0 0 12.770044 0 0 13.0329075 12.68825 12.693486 0 12.638435 13.549304 0 13.614825 12.779719 0 0 0 0 0 1124.5934 C22 H41 N7 O14 0 0 0 0 0 0 0 0 0 0 14.937374 13.793299 0 14.825803 14.595258 13.644307 11.96145 14.1605015 11.5068035 13.759889 14.132339 14.898554 13.628446 13.294909 11.906138 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12.765699 13.399412 15.333435 2154.0486 690.3495@4.6789827 0 0 0 0 0 0 13.496355 0 0 13.939029 0 0 12.151334 0 0 0 0 0 0 0 0 0 0 0 12.973877 12.317412 0 1112.2036 2154.0486@2.5019925 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 484.9517 > limit null 6.794961 0 0 0 0 0 0 0 0 0 15.988041 14.302282 12.713387 15.117602 15.115044 13.662334 14.589358 13.701199 13.058669 13.085805 13.379784 13.213863 13.273212 13.90407 13.957375 0 0 0 416.9633 484.9517@5.8309703 0 0 0 0 0 0 13.578255 0 0 12.925184 0 0 12.061708 0 0 0 0 0 13.193988 13.4534 13.581083 0 0 0 13.036001 0 0 1073.6158 416.9633@5.8229704 0 0 0 0 0 0 12.996651 0 0 12.336786 0 0 0 0 0 0 0 0 13.54436 13.713064 13.700223 0 0 0 12.100333 0 0 490.2189 1073.6158@6.2429667 0 0 0 0 0 0 0 0 0 13.315574 0 0 14.137472 0 0 0 0 0 12.514714 13.521968 13.333855 0 0 0 13.504696 0 0 279.9375 490.2189@3.4089887 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.866409 13.176796 13.640133 0 0 0 0 0 0 2206.0552 279.9375@6.5309625 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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389.0622 1033.3588@3.2919893 0 0 0 0 0 0 15.344643 0 0 15.878769 0 0 15.456418 0 0 0 0 0 0 0 15.416336 0 0 0 15.620964 15.159162 0 836.3504 389.0622@6.563964 0 0 0 0 0 0 0 0 0 0 0 0 13.629583 12.701523 0 0 12.841368 0 14.000264 13.739464 13.973338 0 0 0 13.751649 12.215837 0 337.0626 836.3504@3.2869892 0 14.982504 0 0 0 0 15.528912 0 0 15.903294 0 0 15.849478 0 0 0 0 0 15.447987 15.564953 15.445371 0 0 0 15.624967 15.310293 0 2824.072 337.0626@1.6299974 0 0 0 0 0 0 0 0 0 13.640018 0 0 13.248521 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2155.5498 2824.072@2.999991 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 415.1189 2155.5498@3.3219898 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.9686 415.1189@4.445986 0 0 0 0 0 0 0 0 0 0 13.5258875 13.566768 0 0 13.211736 0 12.117643 13.454171 0 0 0 13.44372 13.534546 13.273796 0 0 0 510.0668 248.9686@1.1399987 13.550747 0 0 0 0 0 13.034283 0 0 0 0 0 13.396337 0 0 0 0 0 13.529553 0 0 0 0 0 13.642164 0 0 1031.5704 510.0668@6.825962 0 0 0 0 0 0 0 0 0 0 13.3356695 0 0 14.13659 0 13.922864 12.901621 0 13.762589 13.284534 14.740888 0 0 0 0 0 0 708.0704 1031.5704@6.531963 0 0 0 0 0 0 0 0 0 0 0 0 13.743783 0 0 0 0 0 13.354386 13.610217 13.60733 0 0 0 13.823666 0 0 1628.5227 708.0704@5.979975 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1253.5128 > limit null 4.448981 :3 0 0 0 0 0 0 0 0 0 12.836445 13.145296 13.403944 12.742519 11.437232 12.845098 0 0 0 13.43515 13.422853 13.574357 0 13.068947 13.233769 0 0 0 2343.5579 1253.5128@5.9899693 0 11.918491 0 0 0 0 0 0 0 0 0 0 13.550987 0 0 0 11.75238 0 12.872291 12.763834 12.870364 0 0 0 13.642278 12.406736 0 1374.0358 2343.5579@3.032991 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1078.5244 1374.0358@2.4649937 0 0 0 0 0 0 0 15.486488 0 0 0 0 0 0 0 0 12.794619 0 15.716498 0 0 14.284318 0 0 0 0 0 319.0144 1078.5244@2.5419931 0 0 0 0 0 0 0 0 0 0 0 13.888647 0 0 0 13.784636 0 0 0 0 0 12.965604 0 0 0 0 0 1619.3943 C12 H7 N4 O5 S 0 0 0 0 0 0 0 0 0 14.157189 13.530772 13.038576 0 13.847743 0 0 13.874021 0 14.745779 14.945398 15.0252695 12.8645735 13.341796 0 0 15.008822 13.117643 2189.037 1619.3943@5.690975 0 0 0 0 11.803324 0 13.370006 0 0 12.821176 0 11.786269 13.219471 11.779719 0 0 0 11.850968 12.5279665 12.745885 13.072635 11.622052 0 0 13.651388 11.895953 0 2370.555 2189.037@3.3189898 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.0475 2370.555@3.1639905 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 456.1093 260.0475@2.617993 17.891481 0 0 0 12.697185 0 0 0 19.035183 0 0 18.220875 0 13.189516 18.488216 17.77653 0 18.303165 14.546534 15.061961 15.735239 18.494677 0 18.364767 0 14.393927 0 394.0553 456.1093@6.0589733 0 0 0 0 0 0 13.281785 0 0 13.051549 0 0 13.473832 13.282365 0 0 0 0 12.575303 12.785657 12.853504 0 0 0 12.789738 12.095068 0 343.2359 Phe4Cl-Ser-OH 0 0 0 0 0 0 0 0 0 13.148794 0 0 13.489722 12.952923 0 0 13.123151 0 12.943614 13.102796 13.002287 0 0 0 0 0 0 1733.0281 343.2359@3.5229878 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15.471706 15.892969 15.857495 0 0 0 0 0 0 3121.088 1733.0281@3.2799892 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1293.0308 3121.088@3.3289917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3193.0913 1293.0308@3.057991 0 0 0 0 0 0 0 0 0 0 0 0 0 15.084767 0 0 14.795177 0 0 0 0 0 0 0 0 0 0 1256.0284 3193.0913@3.2959917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.963 1256.0284@3.350989 0 12.502831 0 0 0 0 13.310613 0 0 14.526744 0 0 14.799484 0 0 0 0 0 13.504696 14.504757 14.402812 0 0 0 14.274305 13.473198 0 2128.5508 310.963@2.8149927 13.616663 0 0 0 13.60467 12.088125 0 0 13.175238 0 0 14.191444 0 0 14.470086 0 0 13.948459 0 0 0 14.080483 13.812478 13.4697695 0 0 14.498662 405.8931 2128.5508@3.3239915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215.9538 405.8931@7.6119547 0 13.411245 0 0 0 13.719281 0 0 0 0 13.52393 0 0 0 13.286703 0 0 0 0 0 0 0 0 0 0 0 0 3119.086 215.9538@3.5829878 0 0 0 0 0 0 0 0 0 0 15.576396 0 0 0 15.905316 14.95819 0 0 0 0 0 0 0 0 0 0 14.484634 408.0455 3119.086@3.2919898 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1670.0413 408.0455@4.4499817 0 0 0 0 0 0 0 0 0 0 0 0 0 12.915506 0 0 0 0 13.11358 0 13.433716 0 0 0 0 0 0 1891.5343 1670.0413@3.3259926 0 0 0 0 0 0 0 0 0 15.433031 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1501.8447 1891.5343@2.5989962 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2135.541 1501.8447@3.3449895 0 0 0 0 0 0 11.644307 0 0 13.271463 0 0 13.684968 0 0 0 0 0 12.461479 13.409391 13.029978 0 0 0 13.671209 11.31345 0 1424.041 2135.541@3.1509914 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3240.0957 1424.041@2.546994 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155.9534 3240.0957@3.3289895 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1394.3401 155.9534@6.537964 13.11423 0 0 0 0 13.250446 0 0 0 0 0 0 13.44605 0 0 0 0 0 13.820079 12.375312 12.587308 0 0 0 0 0 0 890.1875 1394.3401@7.0579567 0 13.40886 0 0 0 0 0 0 0 0 0 0 13.139871 12.939395 0 0 12.258566 0 0 0 0 0 0 0 13.481168 0 0 365.8963 890.1875@7.07396 0 13.079318 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.6893425 0 0 801.2006 365.8963@7.694963 0 0 13.500967 0 0 0 0 0 0 0 0 0 0 0 13.105745 0 0 0 0 0 0 13.252073 0 0 0 0 0 456.0262 801.2006@7.1039586 0 0 0 0 0 0 0 0 0 0 0 0 13.688578 0 0 0 0 0 12.977995 12.916066 12.969926 0 0 0 0 0 0 2324.6997 C13 H14 N O17 0 0 0 0 0 0 0 0 0 13.244959 12.668442 12.576248 13.550626 13.235865 13.048317 0 13.414554 12.848623 0 0 0 0 0 0 0 0 0 3281.7466 2324.6997@4.449988 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1888.037 3281.7466@3.2349937 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 577.1482 1888.037@2.3069944 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.068 577.1482@6.046969 0 0 0 0 0 0 0 0 0 12.991698 0 0 12.969566 11.417852 0 0 11.355351 0 13.1339445 13.341935 13.281495 0 0 0 0 0 0 618.311 262.068@9.8379345 0 16.160955 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16.543484 0 0 16.43453 16.526697 0 0 0 0 16.274996 0 932.0148 618.311@6.8149614 0 0 0 0 0 0 0 0 0 0 0 0 14.089203 0 0 0 13.397675 0 12.41838 12.433585 11.733015 0 0 0 13.182549 0 0 1506.4171 932.0148@3.20799 0 13.818283 0 0 0 0 0 0 0 0 0 0 13.967406 11.612868 0 0 0 0 14.588187 0 14.728027 0 0 0 0 14.355213 0 2873.2014 1506.4171@5.6929708 0 12.097374 0 0 0 0 13.703471 0 0 13.058499 0 0 13.102139 0 0 0 0 0 13.024447 12.861669 13.156082 0 0 0 13.637644 12.209759 0 3337.093 2873.2014@0.6459995 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 437.8676 3337.093@3.3389919 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 897.1906 437.8676@5.7929707 0 11.829326 0 0 0 0 12.731956 0 0 12.213711 0 0 12.741046 11.609179 0 0 0 0 0 0 0 0 0 0 0 11.703903 0 1029.5894 897.1906@6.667963 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.201051 13.493481 13.550747 0 0 0 0 0 0 1170.6191 1029.5894@6.225967 0 0 0 0 0 0 0 0 0 13.059344 0 0 12.766736 0 0 0 0 0 12.583788 13.669217 13.180531 0 0 0 13.726219 0 0 2562.556 1170.6191@6.8169694 0 0 0 0 0 0 13.080484 0 0 15.692698 12.1605015 0 13.98121 12.975311 0 0 0 0 13.350525 13.614941 13.439831 0 11.376668 11.364135 14.970645 12.761136 0 1038.0168 2562.556@3.3449917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317.2196 1038.0168@3.3169897 0 14.030925 0 0 0 0 14.498225 0 0 14.886935 0 0 14.876757 0 0 0 0 0 14.746934 14.552849 14.61356 0 0 0 14.501402 14.461672 0 3097.4666 317.2196@5.0749745 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.325445 13.485326 13.2004385 0 0 0 0 0 0 1546.7317 3097.4666@5.6979766 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1019.684 1546.7317@5.6889796 0 0 0 0 0 0 13.255323 0 0 12.67132 0 0 13.393123 0 0 0 0 0 0 12.5745945 0 0 0 0 13.468624 0 0 979.0236 1019.684@3.361989 0 0 0 0 0 0 14.160738 0 0 14.987841 0 0 14.487966 0 0 0 0 0 13.925925 14.617525 14.436191 0 0 0 13.568788 0 0 3280.4778 979.0236@3.3089893 0 14.497477 0 0 0 0 14.661667 0 0 14.951603 0 0 15.057737 0 0 0 0 0 14.789788 15.022975 14.97105 0 0 0 15.138792 14.531564 0 1105.5217 3280.4778@3.3039916 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2696.0674 1105.5217@2.9979913 0 0 0 0 0 0 0 0 0 12.700873 0 0 0 14.956876 0 0 14.579434 0 0 0 0 0 0 0 0 0 0 2805.0647 2696.0674@2.5329924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.168 2805.0647@3.0569916 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3280.1003 321.168@6.7109623 0 0 0 0 0 0 0 0 0 0 0 0 13.233919 0 0 0 12.445274 0 13.433195 13.27627 13.401679 0 0 0 0 0 0 380.1042 3280.1003@3.3399916 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1614.7194 380.1042@6.0709705 0 0 0 0 0 0 0 0 0 0 0 0 12.931661 12.419697 0 0 12.146569 0 13.179286 13.390572 13.07481 0 0 0 0 0 0 1626.0297 1614.7194@5.6939874 0 0 0 0 0 0 13.641601 0 0 12.899547 0 0 13.223248 0 0 0 0 0 0 12.974235 0 0 0 0 13.51459 0 0 478.0088 1626.0297@3.3369896 0 0 0 0 0 0 14.594732 0 0 15.137511 0 0 0 0 0 0 0 0 14.50165 14.518284 14.454235 0 0 0 14.349281 0 0 1569.3947 C19 H12 N O12 S 0 0 0 0 0 0 0 0 0 0 13.004045 12.720672 13.42456 13.565817 13.300639 0 13.47193 12.955649 0 0 0 0 0 0 0 0 0 1334.5281 1569.3947@5.6899695 0 11.578373 0 0 0 0 13.637983 0 0 12.986908 0 0 13.087959 0 0 0 0 0 0 12.944345 12.753008 0 0 0 13.583788 0 0 2112.517 1334.5281@3.3349888 0 12.472436 0 0 0 0 14.510517 0 0 14.384513 0 0 14.661444 0 0 0 0 0 13.70466 14.742414 14.189284 0 0 0 0 14.255618 0 1649.8708 2112.517@4.4519815 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1642.0562 1649.8708@3.2969892 0 14.198061 0 0 0 0 0 0 0 0 0 0 15.122586 0 0 0 0 0 14.630893 0 14.584669 0 0 0 0 0 0 1055.0186 1642.0562@5.6899705 0 11.6510515 0 0 0 11.328674 13.560332 0 0 12.788921 11.702173 0 13.1766405 11.430452 0 0 0 0 12.979604 13.234967 12.760096 0 0 0 13.630154 12.129604 0 691.1399 1055.0186@3.036991 0 0 0 0 0 0 0 0 0 0 0 0 0 16.02007 0 0 15.396438 0 0 0 0 0 0 0 0 0 0 677.3478 691.1399@5.8659706 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.628446 0 12.730682 11.90501 0 513.0104 677.3478@3.3399887 0 0 0 0 0 0 14.079401 0 0 14.636229 0 0 12.864766 0 0 0 0 0 12.69218 0 13.002814 0 0 0 13.96398 0 0 839.2635 513.0104@6.6989627 0 0 0 0 0 0 0 0 0 0 0 0 12.173677 0 0 0 0 0 13.2730665 13.566053 13.481673 0 0 0 0 0 0 1411.5426 839.2635@3.0899906 0 15.64622 0 0 0 0 0 0 0 0 0 0 0 14.885649 0 0 14.334692 0 0 0 0 0 0 0 0 0 0 710.1926 1411.5426@3.2359917 0 14.600435 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 906.4626 710.1926@7.02096 0 0 0 0 0 0 0 0 0 0 0 0 14.190905 0 0 0 12.993292 0 14.106727 14.165379 14.100662 0 0 0 0 0 0 1780.4012 906.4626@6.202967 0 0 0 0 0 0 0 0 0 11.524542 0 0 12.616549 0 0 0 0 0 11.557942 12.187352 12.220983 0 0 0 13.91905 12.021674 0 389.1022 1780.4012@6.795967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 432.987 389.1022@6.24497 0 0 0 0 0 0 0 0 0 0 0 0 11.547376 0 0 0 12.2473345 0 12.927407 13.101811 13.026177 0 0 0 13.305206 0 0 973.0195 C23 H14 O S4 0 0 0 0 0 0 0 0 0 0 15.258861 15.025312 0 17.827456 15.051379 0 17.493948 13.590938 13.443203 13.187816 13.739358 14.074978 15.6465025 15.772753 0 0 0 178.9096 973.0195@3.1379912 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.562481 0 0 0 13.657653 0 0 0 0 0 0 620.9264 178.9096@7.2869573 0 0 0 0 0 0 13.99815 0 0 0 0 0 16.232271 16.366339 0 0 15.61606 0 16.219622 0 15.759083 0 0 0 16.564253 16.531458 0 2771.5483 620.9264@5.837974 0 0 0 0 0 0 13.380597 0 0 12.458663 0 0 12.385593 0 0 0 0 0 0 12.116994 12.178354 0 0 0 13.115856 0 0 247.0409 2771.5483@5.6999702 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 461.0696 247.0409@1.3629984 0 0 0 0 0 0 0 0 0 12.831901 0 12.183325 11.894818 12.28048 0 0 11.541097 0 12.79218 0 13.14434 12.937005 13.598401 13.581906 12.142746 11.496854 0 1891.0378 461.0696@4.441981 0 0 0 0 0 0 0 0 0 0 0 0 13.063732 13.350525 0 0 13.014021 0 0 0 13.637191 0 0 0 0 0 0 553.0966 1891.0378@2.5279942 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2796.0798 553.0966@4.444981 0 0 0 0 0 0 0 0 0 0 0 0 14.216367 13.501464 0 0 13.648694 0 0 0 0 0 0 0 0 0 0 2666.545 2796.0798@2.5039954 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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11.632995 0 13.311039 0 13.398343 0 0 0 12.442944 0 0 2853.0757 328.0612@1.9569963 0 0 0 0 0 0 13.17274 0 0 0 0 0 11.928518 0 0 0 0 0 12.548821 13.799383 13.200746 0 0 0 13.139711 12.827145 0 1652.2462 2853.0757@2.3379934 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1079.2903 1652.2462@3.353989 0 0 0 0 0 0 0 0 0 14.133703 0 0 0 0 0 0 0 0 0 13.283378 14.147921 0 0 0 14.494293 13.737564 0 659.9046 1079.2903@6.5529633 0 0 0 0 0 0 0 0 0 0 0 0 12.19414 0 0 0 0 0 13.63379 13.364271 13.614595 0 0 0 0 0 0 624.2088 659.9046@2.7689917 0 0 0 0 0 0 0 0 13.768081 0 0 13.07163 0 0 13.310471 0 0 12.486081 0 0 0 13.62491 12.329516 11.661333 0 0 13.792789 759.1755 624.2088@6.7909627 0 0 0 0 0 0 0 0 0 0 0 0 13.327692 11.319108 0 0 12.169612 0 12.90407 13.116506 12.925925 0 0 0 0 0 0 648.3578 759.1755@6.0449686 0 11.732168 0 0 0 0 12.834076 0 0 12.493855 0 0 13.325305 0 0 0 0 0 0 0 0 0 0 0 12.213711 12.493105 0 866.0146 648.3578@6.8179584 0 0 0 0 0 0 0 0 0 0 0 0 13.323196 12.3126 0 0 12.740835 0 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16.370586 13.045418 0 0 12.40594 0 15.378803 16.040012 15.753738 0 0 0 15.728957 11.858758 0 943.6872 1304.3973@5.9879694 0 11.603163 0 0 0 0 0 0 0 0 0 0 13.301639 0 0 0 0 0 12.173053 12.502086 12.681018 0 0 0 13.000352 12.1325 0 812.0977 943.6872@3.2889903 0 13.302924 0 0 0 0 14.206556 0 0 14.327693 0 0 14.676508 0 0 0 0 0 13.029633 14.397408 12.595723 0 0 0 13.911673 12.453785 0 2987.4714 812.0977@4.4739804 0 0 0 0 0 0 0 0 0 13.15466 0 0 12.966685 14.286991 0 0 0 0 12.329235 12.985308 12.295482 0 0 0 0 0 0 374.0919 2987.4714@5.7029686 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 640.083 374.0919@6.041969 0 0 0 0 0 0 0 0 0 16.079735 0 0 16.3797 14.163178 0 0 14.625366 0 15.22434 15.458951 15.834643 0 0 0 0 0 0 851.7654 640.083@5.975976 0 0 0 0 0 0 0 0 0 0 0 0 13.042343 0 0 0 0 0 0 12.597588 12.653294 0 0 0 12.991345 0 0 2188.5437 851.7654@3.10299 0 15.405972 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 852.7638 2188.5437@3.3299875 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 812.0965 2746.073@2.4329932 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 838.3476 812.0965@4.4489813 0 0 0 0 0 0 0 0 0 13.15466 0 0 12.179287 14.286991 0 0 0 0 12.329235 12.422065 12.295482 0 0 0 0 0 0 1052.2434 838.3476@2.5169928 11.321364 0 0 0 0 14.49035 0 0 0 0 0 12.618156 0 0 0 13.86438 0 12.484068 0 0 0 13.885696 13.884647 13.9924965 0 0 12.579316 434.0223 1052.2434@6.5399632 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.778384 13.47472 13.728665 0 0 0 0 0 0 3320.1042 C17 H10 N2 O12 0 0 0 0 0 0 0 0 0 12.019591 12.220076 12.188897 12.109831 12.612177 12.562003 11.887981 12.991698 0 12.868437 12.820777 12.857982 0 11.712097 12.025832 0 0 0 655.5332 3320.1042@3.3289897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 423.1453 655.5332@3.300989 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1449.24 423.1453@4.449981 0 0 0 0 0 0 0 0 0 0 0 12.889314 0 12.389631 12.685843 0 0 0 13.2526655 13.1339445 13.359337 0 13.045076 13.11032 0 0 0 583.1189 1449.24@3.3329895 0 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13.937006 13.243917 0 1557.6364 419.1209@8.818942 0 0 0 0 0 0 0 0 0 0 0 0 13.336646 0 0 0 0 0 13.968396 13.785759 13.873924 0 0 0 0 0 0 1233.2318 1557.6364@3.353989 0 0 0 0 0 0 0 0 0 13.146251 0 0 13.561765 0 0 0 0 0 13.387344 13.613098 12.305777 0 0 0 13.075647 0 0 310.9634 1233.2318@3.3449895 0 0 0 0 0 0 13.104763 0 0 13.467859 0 0 13.703795 0 0 0 0 0 12.503577 13.463141 13.568669 0 0 0 14.034455 11.382625 0 209.0795 310.9634@2.7869923 0 0 0 0 0 0 0 0 13.175238 0 0 14.191444 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1225.4196 4-Acetamido-2-amino-6-nitrotoluene C16420 0 0 0 0 0 0 0 0 0 13.1489525 0 0 0 12.974415 0 0 0 0 0 11.969747 11.641148 11.427313 11.735133 11.700872 12.109831 12.91083 0 1491.2444 1225.4196@3.2379897 0 13.553868 0 0 0 0 12.863993 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.8644 1491.2444@3.341989 0 0 0 0 0 0 11.8454895 0 0 13.320236 0 0 13.085472 0 0 0 0 0 13.214016 13.058161 13.426134 0 0 0 13.626279 0 0 841.754 292.8644@7.9789524 0 0 0 0 0 0 0 0 0 0 0 0 0 14.018635 0 0 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0 0 0 0 0 11.508785 0 12.339572 0 0 0 12.228818 12.564626 0 310.1774 466.1522@6.801964 0 0 0 0 0 0 0 0 0 0 0 0 0 12.1605015 0 0 12.911392 0 13.199825 13.176951 13.165691 0 0 0 0 0 0 659.2964 310.1774@1.1119987 0 0 0 0 13.362492 0 0 12.998767 12.968667 0 13.643518 13.749241 0 13.650266 13.480159 0 0 13.165691 0 0 0 0 13.463653 12.8008995 0 0 13.751544 1038.5424 659.2964@10.054932 0 0 0 0 0 0 0 0 0 0 0 0 0 14.487903 0 0 12.522827 0 15.201051 15.39607 15.321364 0 0 0 0 0 0 3211.4355 1038.5424@6.497965 0 0 0 0 0 0 0 0 0 12.484571 0 0 13.390841 0 0 0 0 0 0 13.314583 12.87152 0 0 0 12.845685 0 0 2189.5413 3211.4355@3.3299906 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2954.9832 2189.5413@3.341992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 599.9117 2954.9832@5.6989713 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1195.6398 599.9117@3.9179854 0 0 0 0 0 0 0 0 0 0 0 0 0 16.055855 0 0 15.240418 0 14.904399 0 15.187584 0 0 0 0 0 0 952.2415 1195.6398@6.7679615 0 0 0 0 0 0 0 0 0 0 11.953105 0 0 0 0 0 0 0 14.107381 0 14.25296 0 0 0 0 0 0 2159.0405 952.2415@1.0219991 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2369.0483 2159.0405@2.499993 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 440.9862 2369.0483@2.5049946 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1372.0381 440.9862@7.463955 0 0 0 0 12.52943 12.901055 0 12.976922 0 0 12.519881 0 0 0 0 0 0 0 0 0 0 13.628787 13.644646 12.923328 0 0 13.022715 2562.0493 1372.0381@2.3679945 13.516316 0 0 0 12.780129 0 0 0 0 0 0 13.650266 0 0 0 0 0 0 0 15.926852 0 0 0 0 0 0 0 92.975 2562.0493@3.31399 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1195.6375 92.975@2.1539953 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.8262005 0 0 0 14.2556925 0 0 0 0 13.309334 347.1214 1195.6375@6.8159614 0 0 0 0 0 0 0 0 0 0 11.953105 0 0 0 0 0 0 0 12.741677 0 12.628674 0 0 0 0 0 0 1193.281 347.1214@1.8229969 0 0 0 0 0 0 0 0 0 12.855453 0 0 12.590119 0 0 0 0 0 12.713172 0 12.848428 0 0 0 0 0 0 523.0848 1193.281@6.5569644 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.972621 12.587777 12.804938 0 0 0 0 0 0 424.0122 523.0848@4.452982 0 0 0 0 0 0 0 0 0 0 11.97871 12.18022 12.74294 11.891783 11.855647 0 11.866119 0 12.918118 12.827938 12.754679 11.536733 12.086801 12.086801 0 0 0 1088.264 424.0122@7.165964 0 0 0 0 0 0 0 0 0 0 0 0 12.666447 0 0 0 12.327272 0 12.922584 12.8537 12.631859 0 0 0 12.173366 0 0 531.0916 1088.264@4.448982 0 0 0 0 0 0 0 0 0 12.617697 0 0 12.852724 0 0 0 0 0 0 12.579316 13.006326 0 0 0 0 0 0 3233.4429 531.0916@6.5519648 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.411643 12.818782 12.931661 0 0 0 0 0 0 474.2474 3233.4429@5.70197 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1824.3658 474.2474@2.784993 14.997003 0 0 0 0 0 0 0 0 0 0 14.190982 0 0 13.5437565 0 0 13.746934 0 0 0 14.573411 13.220832 0 0 0 14.033165 2698.0654 1824.3658@6.807968 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1376.5344 2698.0654@2.5889926 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2191.5403 1376.5344@3.057991 0 0 0 0 0 0 0 0 0 0 0 0 0 11.943247 0 0 13.52882 0 0 0 0 0 0 0 0 0 0 1222.2333 2191.5403@3.33399 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 738.143 1222.2333@3.3139892 0 12.865733 0 0 0 0 14.466012 0 0 14.895528 0 0 0 0 0 0 0 0 14.724354 0 14.653965 0 0 0 0 13.4618635 0 2428.0518 738.143@4.452981 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.650153 12.889314 12.739779 0 0 0 0 0 0 369.0243 2428.0518@3.341992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 975.5096 369.0243@6.2279625 0 11.314017 0 0 0 0 0 0 0 0 0 0 11.704335 0 0 0 11.840385 0 12.551949 12.5779 12.590119 0 0 0 12.458919 0 0 1009.2489 975.5096@6.232967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.492103 14.658546 14.704336 0 0 0 0 0 0 2555.577 1009.2489@4.4589815 0 0 0 0 0 0 0 0 0 15.2792845 0 0 13.304209 12.50606 0 0 11.587309 0 0 12.8241625 0 0 0 0 0 0 0 258.0839 2555.577@3.319988 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.9549 258.0839@1.6119971 0 0 0 0 0 0 0 0 0 12.248224 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2870.204 266.9549@3.6879897 0 0 0 0 0 0 0 0 0 12.766115 0 0 13.772727 0 0 0 0 0 0 0 0 0 0 0 15.0769825 0 0 1503.0391 2870.204@0.65000015 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1625.0302 1503.0391@3.3369892 0 0 0 0 0 0 0 0 0 13.503204 0 0 14.32643 0 0 0 0 0 12.039947 13.351768 13.450953 0 0 0 13.559735 12.008429 0 3208.1003 1625.0302@3.3019917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 945.2692 3208.1003@3.3009903 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2348.5535 945.2692@2.4939923 0 0 0 0 0 11.7805395 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1081.5201 2348.5535@3.0489912 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1596.0437 1081.5201@3.036991 0 0 0 0 0 0 0 0 0 0 0 0 0 14.60785 0 0 13.912795 0 0 0 0 0 0 0 0 0 0 2988.978 1596.0437@3.3079908 0 0 0 0 0 0 0 0 0 14.962082 0 0 0 0 0 0 0 0 14.694195 0 14.45706 0 0 0 0 0 0 1281.7819 2988.978@5.6989717 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 811.5132 1281.7819@3.3139908 0 0 0 0 0 0 0 0 0 13.748297 0 0 0 0 0 0 0 0 11.655531 13.458535 0 0 0 0 13.432541 11.681678 0 1015.2443 811.5132@3.3309898 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.472944 0 0 660.2918 1015.2443@4.4589815 0 0 0 0 0 0 0 0 0 0 0 0 0 12.347898 0 0 0 0 12.888363 0 0 0 0 0 0 0 0 950.4902 660.2918@6.786963 0 0 0 0 0 0 0 0 0 0 0 0 11.74231 11.516192 0 0 12.495105 0 12.67992 12.646559 12.768185 0 0 0 0 0 0 840.5137 950.4902@6.2029653 0 0 0 0 0 0 0 0 0 13.680689 0 0 0 0 0 0 0 0 13.285258 12.799686 13.829425 0 0 0 15.098485 0 0 2701.049 840.5137@2.6629932 0 0 14.005799 0 13.253996 0 0 0 0 0 13.46084 0 0 0 13.489096 12.392586 0 0 0 0 0 0 0 0 0 0 12.035486 1037.9796 2701.049@3.3409917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1016.3548 1037.9796@1.6889977 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.758431 12.244958 0 985.5655 1016.3548@3.11599 0 14.967226 0 0 0 0 0 0 0 0 0 0 0 13.993293 0 0 14.179053 0 15.51767 0 0 0 0 0 0 0 0 1389.4873 985.5655@6.223966 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.40886 12.67948 12.401413 0 0 0 12.543999 0 0 836.3502 1389.4873@5.986973 0 0 0 0 0 0 0 0 0 0 0 0 12.751334 0 0 0 0 0 11.750707 11.865734 12.209453 0 0 0 12.644757 0 0 723.1966 836.3502@3.0569906 0 14.982504 0 0 0 0 0 0 0 0 0 0 0 13.673972 0 0 12.83605 0 0 0 0 0 0 0 0 0 0 2159.54 723.1966@4.453982 0 0 0 0 0 0 0 0 0 0 12.746934 13.008604 0 11.98014 12.627078 0 0 0 13.478391 13.195065 0 11.826548 0 12.667556 0 0 0 1459.8394 2159.54@3.0399923 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1189.0223 1459.8394@3.3319898 0 13.116668 0 0 0 0 13.800698 0 0 13.773037 0 0 14.774787 0 0 0 0 0 13.740624 14.015067 13.8338785 0 0 0 14.192293 13.530406 0 733.0088 1189.0223@3.0829911 0 0 0 0 0 0 0 0 0 0 0 0 0 13.3056345 0 0 11.767771 0 0 0 0 0 0 0 0 0 0 2646.5308 733.0088@3.3109894 0 13.597238 0 0 0 0 13.932584 0 0 14.512741 0 0 13.951921 0 0 0 0 0 13.749974 12.241983 12.945444 0 0 0 14.305705 0 0 978.3584 2646.5308@3.3059924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.8933 978.3584@3.3399887 0 0 0 0 0 0 12.779308 0 0 13.865153 0 0 12.337343 0 0 0 0 0 12.078485 13.270295 13.127511 0 0 0 12.748822 12.877667 0 2341.556 229.8933@2.038996 0 0 0 0 0 0 0 0 11.357552 12.199672 0 0 12.480033 0 0 0 11.355902 0 12.730258 12.286846 0 0 0 12.281061 12.281931 12.814583 12.186114 900.5126 2341.556@3.053991 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1406.585 > limit null 6.010972 0 0 0 0 0 0 0 0 0 0 0 0 12.256799 0 0 0 11.543515 0 11.453271 11.849405 11.691308 0 0 0 12.114393 12.723447 11.395534 363.8827 1406.585@5.9839687 0 11.34263 0 0 0 0 0 0 0 0 0 0 12.512741 0 0 0 0 0 12.182084 12.281931 12.174301 0 0 0 12.720457 0 0 859.1051 363.8827@6.0739684 12.182705 0 12.452242 0 0 0 0 0 12.357277 0 12.458406 11.960726 0 12.532356 0 12.509774 0 12.644307 0 0 12.404609 0 12.148476 12.257388 0 0 12.27874 2884.222 859.1051@7.310957 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.285401 12.015763 12.73471 0 0 0 0 0 0 2779.4043 2884.222@0.64900017 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 406.9934 2779.4043@3.311988 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1104.2402 406.9934@1.4209981 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.140191 12.564864 12.085473 0 0 0 0 0 0 408.1726 1104.2402@7.0289574 0 0 0 0 0 0 11.816983 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.700873 0 651.1065 408.1726@2.1069956 0 0 0 0 0 0 0 0 0 0 12.400079 12.698052 0 0 0 0 11.515699 0 0 0 0 0 11.768184 0 0 0 0 2886.9895 651.1065@6.5089636 0 0 0 0 0 0 0 0 0 0 0 0 12.210671 0 0 0 13.001232 0 12.662668 11.928148 13.194141 0 0 0 0 0 0 565.1068 2886.9895@5.69797 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1448.6407 565.1068@6.821962 0 0 0 0 0 0 0 0 0 0 0 0 12.210366 0 0 0 11.605943 0 11.903882 0 11.889124 0 0 0 0 0 0 356.1657 1448.6407@3.24599 0 12.121209 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.332246 0 0 0 0 12.939947 0 2859.5708 356.1657@7.727954 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.459431 0 0 0 0 0 13.211279 0 0 0 0 13.732274 1086.2351 2859.5708@3.3459923 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.858 1086.2351@4.465982 0 0 0 0 0 0 0 0 0 13.361807 0 0 13.691308 14.098691 0 0 13.029287 0 13.397809 13.769218 13.727495 0 0 0 0 0 0 1121.2712 264.858@1.2659987 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.668442 12.296916 12.453013 0 0 0 0 0 0 2854.0798 1121.2712@3.3119888 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.683434 11.331476 0 0 0 0 0 0 0 543.2991 2854.0798@2.3654175 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 488.2808 543.2991@0.9489994 0 0 0 0 0 0 0 12.007729 11.956375 0 0 0 0 0 0 0 12.14083 12.400879 0 0 0 0 0 11.755723 0 11.78095 12.648132 810.2609 488.2808@1.3159982 0 0 0 0 0 0 0 0 0 0 11.962173 12.134105 0 11.693051 12.3592005 0 0 11.861474 0 0 0 0 0 11.740203 0 0 0 3369.4146 810.2609@5.9899673 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.44605 11.795633 0 0 0 0 12.423116 0 0 1048.1127 3369.4146@5.691969 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1321.6298 1048.1127@7.3229566 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.576957 0 12.853309 13.014892 0 0 0 0 0 0 0 2775.575 1321.6298@3.0489912 0 0 0 0 0 0 0 0 0 0 0 0 0 13.486584 0 0 12.993115 0 0 0 0 0 0 0 0 0 0 362.0604 2775.575@3.019991 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 472.1083 362.0604@4.451982 0 0 0 0 0 0 0 0 0 0 0 0 11.812579 0 0 0 0 0 12.622738 0 12.659327 0 0 0 0 0 0 840.2611 472.1083@4.4569817 0 0 0 0 0 0 0 0 0 0 11.354249 11.80816 0 11.544964 0 0 0 0 0 0 0 0 11.799687 11.9151325 0 0 0 330.2023 840.2611@3.019991 0 0 0 0 0 0 0 0 0 0 0 0 0 14.01794 0 0 11.95964 0 0 0 0 0 0 0 0 0 0 1084.2365 330.2023@1.1309988 0 0 0 0 0 0 0 0 0 0 11.8572035 11.61563 0 0 11.75238 0 11.723661 11.9181185 0 0 0 0 11.5807295 11.506308 0 0 12.355903 452.0138 1084.2365@4.433982 0 0 0 0 0 0 0 0 0 13.327552 0 0 13.489096 14.284607 0 0 13.255619 0 13.561049 13.723661 13.669882 0 0 0 0 0 0 1270.2886 452.0138@3.854985 0 0 0 0 0 0 0 0 0 0 0 0 0 12.238704 0 0 12.28569 0 11.708221 11.874598 11.991876 0 0 0 0 0 0 1049.693 1270.2886@7.032958 0 0 0 0 0 0 12.46429 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.178976 12.22611 0 972.7666 1049.693@3.311989 0 14.792536 0 0 0 0 15.41085 0 0 15.570982 0 0 15.652089 0 0 0 13.678821 0 15.161486 15.482808 15.556446 0 0 0 0 15.169885 0 802.1311 972.7666@3.3689878 0 0 0 0 0 0 0 0 0 0 0 0 14.032907 0 0 0 0 0 0 0 12.978353 0 0 0 13.094737 12.1430645 0 1015.2666 > limit null 6.803962 0 0 0 0 0 0 0 0 0 15.688797 14.467286 13.617812 14.059768 14.154184 14.146728 14.393257 14.193832 14.034369 14.203118 12.154502 12.55339 13.954378 14.234817 14.240418 0 0 0 528.2694 1015.2666@3.3109894 0 12.488342 0 0 0 0 0 0 0 13.212497 0 0 13.485955 0 0 0 0 0 13.697727 13.66966 13.590469 0 0 0 13.329656 13.400479 0 2186.037 528.2694@1.3219985 0 0 0 0 0 0 0 0 0 0 12.480033 12.249706 0 12.291171 12.593625 0 12.047806 12.081816 0 0 0 0 12.162706 0 0 0 0 1035.232 2186.037@3.341992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401.9626 1035.232@3.8459857 0 0 0 0 0 0 0 0 0 12.588948 0 0 12.303495 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2425.0593 401.9626@7.1999583 0 0 0 0 0 0 0 0 0 0 0 0 12.230321 0 0 0 0 0 12.556266 12.585197 12.582377 0 0 0 12.082149 0 0 314.0647 2425.0593@3.2849925 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 710.1462 314.0647@7.0799584 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.16365 12.439311 0 12.046442 0 0 0 0 430.2684 710.1462@6.6359644 0 0 0 0 0 0 0 0 0 0 0 0 11.737247 0 0 0 12.434106 0 12.644983 12.285401 12.581906 0 0 0 0 0 0 522.0656 430.2684@1.3169984 0 0 0 0 0 0 0 0 0 0 12.414684 12.580494 0 12.080818 12.499846 0 0 0 0 0 0 0 0 12.228217 0 0 0 930.0151 522.0656@6.6609626 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.576485 12.250891 12.10787 0 0 0 0 0 0 1424.5419 930.0151@3.3349888 0 0 0 0 0 0 13.542306 0 0 14.634641 0 0 13.315008 0 0 0 0 0 13.292752 12.617927 14.050274 0 0 0 14.138911 13.837924 0 1481.8455 1424.5419@2.6311412 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.669882 0 0 0 0 0 0 1823.0634 1481.8455@3.3289893 0 11.9668665 0 0 0 0 13.692725 0 0 13.962895 0 0 13.468242 0 0 0 0 0 13.883216 12.320518 13.813882 0 0 0 13.910081 12.220379 0 871.1209 1823.0634@5.951973 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 694.1467 871.1209@6.804965 0 0 0 0 0 0 0 0 0 12.758224 12.545689 0 0 0 12.262976 11.61563 0 11.695663 0 0 0 11.795228 12.32221 12.1369915 0 0 0 3139.4038 694.1467@7.4649563 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.545447 0 12.391781 12.424428 12.348452 0 0 0 0 0 0 1024.2126 3139.4038@3.361987 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 658.049 1024.2126@6.667963 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.532844 11.876516 12.284824 0 0 0 0 0 0 583.2365 658.049@2.219996 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1423.6902 583.2365@2.7509928 0 0 0 0 0 0 0 0 0 0 12.231822 12.53406 0 0 12.621823 0 0 11.711666 0 0 0 0 0 0 0 0 0 926.0205 1423.6902@5.9819727 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.402479 12.28569 12.523072 0 0 0 12.105908 0 0 2853.0002 926.0205@3.3179913 0 0 0 0 0 0 12.868822 0 0 12.108851 0 0 13.153235 0 0 0 0 0 0 12.037203 12.984596 0 0 0 12.51939 0 0 1536.0519 2853.0002@5.7039723 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1050.0457 1536.0519@3.2989893 0 13.26664 0 0 0 0 14.587074 0 0 0 0 0 0 0 0 0 0 0 0 0 14.186966 0 0 0 0 14.459239 0 1017.5375 1050.0457@6.0829678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.082481 0 12.223398 12.215533 12.038576 0 0 0 11.942515 0 0 943.6873 1017.5375@6.1079674 0 0 0 0 0 0 0 0 0 0 0 0 12.292896 0 0 0 0 0 12.054265 12.28829 12.099019 0 0 0 11.437753 0 0 580.1774 943.6873@3.2889903 0 13.302924 0 0 0 0 14.206556 0 0 14.327693 0 0 14.659718 0 0 0 0 0 13.029633 14.397408 12.595723 0 0 0 13.911673 12.453785 0 388.0466 580.1774@1.1099985 0 0 0 0 0 0 0 0 0 0 11.874213 11.9019985 0 12.268249 12.652173 0 11.8603115 12.115693 0 0 0 0 11.378837 0 0 0 11.933322 986.7701 388.0466@7.1699586 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.290307 0 12.076816 0 0 0 0 0 0 989.5384 986.7701@3.3329887 0 0 0 0 0 0 14.122747 0 0 13.989128 0 0 0 0 0 0 0 0 13.512124 14.070121 13.508908 0 0 0 0 0 0 537.8011 989.5384@5.87097 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.399011 12.467606 12.002815 0 0 0 0 0 0 1420.3439 537.8011@5.8009686 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.727069 0 12.189825 0 0 0 0 0 0 508.1576 1420.3439@6.794962 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.213408 12.454813 12.371505 0 0 0 0 0 0 1287.2968 508.1576@6.815961 0 0 0 0 0 0 0 0 0 0 0 0 0 12.326991 0 0 12.417061 0 0 11.810169 0 0 0 0 0 0 0 1372.3837 1287.2968@5.9889736 0 0 0 0 0 0 0 0 0 0 0 0 12.447083 0 0 0 0 0 11.88684 12.075146 11.957465 0 0 0 11.987264 11.348175 0 861.1669 1372.3837@5.9879737 0 0 0 0 0 0 0 0 0 0 0 0 12.446566 0 0 0 0 0 11.627078 11.8328905 11.925183 0 0 0 12.112765 0 0 2913.978 861.1669@6.7769637 0 0 0 0 0 0 0 0 0 0 12.422065 0 11.706928 13.047805 0 12.436451 12.495105 0 11.425216 11.329236 0 0 11.789533 11.816584 0 0 0 510.0631 2913.978@5.7019753 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 481.164 510.0631@7.476956 0 0 0 0 0 0 0 0 0 0 0 0 0 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12.124767 0 0 0 12.6717615 0 12.808763 0 17.82427 15.224152 13.85837 16.467812 15.1618 13.812077 16.462406 16.583479 15.125776 0 0 0 12.606868 0 13.917186 14.643292 17.476042 0 171.0191 250.0563@5.855967 0 0 0 0 0 0 0 0 0 0 0 0 12.801304 0 15.743466 15.562749 0 0 0 0 0 0 0 0 0 0 15.546955 453.098 171.0191@6.8139696 0 0 0 0 0 12.92574 0 0 0 0 0 0 11.7565565 12.292896 0 0 0 0 0 11.811777 11.577901 0 0 0 15.299816 12.546894 11.557942 215.0442 453.098@6.7359633 0 0 0 0 0 11.589183 0 0 0 15.344504 0 0 0 0 0 0 12.640019 0 0 13.343185 0 0 0 0 0 0 0 228.97 215.0442@6.6359763 0 0 0 0 0 0 0 0 0 0 0 0 16.498272 0 0 0 16.453655 0 16.76224 0 16.748035 0 0 0 0 0 0 225.0991 228.97@7.3079586 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215.0546 L-4-Hydroxy-3-methoxy-a-methylphenylalanine 0 0 0 0 0 0 0 0 0 14.666114 15.360299 15.396738 13.677279 14.85365 14.866941 12.562719 14.009129 14.188511 14.054265 14.234294 14.521478 14.341171 14.719763 14.7114525 0 12.116994 12.536247 3083.4497 215.0546@5.9879937 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0339 3083.4497@5.6749897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 129.0422 84.0339@0.8399993 15.993137 0 0 0 0 0 0 12.343185 0 12.171176 16.140211 14.430844 14.2785225 13.53333 13.476493 14.0022 0 0 15.608747 14.155925 13.491352 0 13.908674 14.990015 13.198138 15.669162 16.240194 316.8412 129.0422@6.795968 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.0027 316.8412@7.6779504 0 0 0 0 0 0 0 0 0 13.422459 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16.22253 14.059345 0 318.2075 283.0027@2.3099935 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.997 318.2075@8.833948 0 0 0 0 0 0 0 0 0 13.304779 0 0 14.362013 0 0 0 13.152127 0 15.008953 15.064743 15.039047 0 0 0 13.511134 0 0 462.9896 310.997@2.296993 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 391.0919 462.9896@2.1969945 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2826.5776 391.0919@8.935938 0 13.330496 0 0 0 0 0 0 0 0 0 0 0 14.166947 0 0 0 0 15.1279545 0 15.044693 0 0 0 0 0 0 426.9868 2826.5776@2.546991 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.0628 426.9868@2.027995 0 0 0 0 0 0 0 0 0 12.595024 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.19237 694.3636 225.0628@0.7879988 14.255397 0 0 0 0 11.478769 0 0 0 0 0 0 0 0 0 0 0 0 13.866506 0 0 0 0 0 0 0 0 2798.0723 694.3636@5.6439743 0 12.419697 0 0 0 0 0 0 0 13.813882 0 0 14.2968445 12.663559 0 0 13.638549 11.781769 14.102057 14.2649555 14.045589 0 0 12.185804 14.953696 13.862347 12.424691 261.0641 2798.0723@2.665993 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.0221 Oxolinic Acid C11342 11.414157 0 0 0 0 0 0 0 11.784636 14.208692 14.795229 14.547438 14.594967 14.122424 14.5237465 13.089616 13.371097 14.318895 13.388017 13.466714 13.400479 14.076147 14.100333 14.292465 13.458535 14.04772 13.965243 1886.043 272.0221@6.24097 0 0 0 0 0 0 0 0 0 0 13.121371 0 14.216517 14.350526 12.255029 12.970825 14.420486 0 14.274887 14.1064 14.190056 11.856814 11.921842 12.139551 13.979157 13.941597 0 1894.0323 1886.043@2.681988 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.9672 1894.0323@2.637993 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 810.9708 130.9672@6.7999663 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.1137 810.9708@5.9979687 0 13.565697 0 0 0 12.180531 0 12.052907 11.925925 0 0 0 14.325306 12.675736 0 0 13.589534 0 12.854479 0 12.877092 11.80292 11.793197 0 13.746199 14.010529 11.940313 336.0625 360.1137@7.1499553 0 12.963077 0 0 0 0 0 0 0 0 0 0 14.220756 12.675075 0 0 12.855842 0 13.967406 14.018374 14.126704 0 0 0 13.971724 0 0 1226.2893 336.0625@7.2819557 0 0 0 0 0 0 0 0 0 0 0 0 14.353078 0 0 0 0 0 14.44249 14.447599 14.334343 0 0 0 13.994442 0 0 219.0999 1226.2893@7.0579557 0 13.685515 0 0 0 0 0 0 0 0 0 0 13.536976 13.285836 0 0 12.511011 0 0 0 0 0 0 0 14.187507 0 0 216.1716 219.0999@5.989967 0 0 0 0 11.527966 0 0 0 0 0 0 0 11.945809 0 11.554588 0 0 0 14.357896 14.304993 14.289443 0 0 11.3185425 0 0 0 2854.0757 216.1716@1.1939995 0 0 0 0 0 0 0 0 0 13.117806 14.349005 14.388152 11.342074 13.503826 13.752694 0 0 0 0 0 0 13.226261 13.8060465 13.455841 0 13.7521715 14.22897 295.0531 2854.0757@2.5259948 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 640.1603 295.0531@3.7189867 0 0 0 0 0 0 0 0 0 14.267812 13.946175 0 13.328674 12.984953 13.791264 0 12.75447 13.407534 14.118536 14.073138 14.360504 0 13.39821 13.278158 13.403412 13.015764 0 293.0875 640.1603@1.0949988 12.674854 13.247482 14.060274 0 11.626621 0 0 13.727069 14.0871315 0 13.689451 13.823268 0 14.1618395 14.5982275 0 13.251482 14.010878 0 0 0 12.115044 12.846665 12.957828 0 13.092427 14.2114315 100.0173 C10 H11 N7 O4 0 0 0 0 0 0 0 0 0 13.25547 14.276924 13.857495 0 13.667888 14.043113 14.014893 13.021153 13.616549 13.193833 13.334693 13.654188 13.29419 13.703579 13.7928915 11.731319 0 12.834274 326.1322 100.0173@5.700971 0 0 0 0 0 11.934796 0 13.882738 0 0 11.964703 11.775198 0 0 0 0 13.909049 0 0 0 0 11.5260105 0 0 13.716176 12.176173 0 1168.4242 326.1322@7.130953 0 19.097912 0 0 0 0 0 0 0 0 0 0 18.246695 17.426199 0 0 14.836445 0 14.707736 15.872724 14.360847 0 0 0 18.31901 20.088049 13.223398 225.9426 1168.4242@5.984968 0 12.878434 0 0 0 0 0 0 0 0 0 0 14.1848755 0 0 0 11.754052 0 13.349558 13.251482 13.2376585 0 0 0 14.048231 13.029978 0 152.0477 225.9426@3.9209836 0 0 0 0 0 0 0 0 0 0 15.293077 15.610938 0 15.92743 15.205908 15.926735 0 0 15.174223 14.733756 0 0 15.225923 0 0 0 14.185727 2500.698 152.0477@1.1719992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1672.0332 2500.698@7.058962 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.8652 1672.0332@2.521991 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 630.1329 334.8652@7.7759366 0 12.445274 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.9885 630.1329@1.0989989 12.02514 12.325868 13.333015 0 0 0 0 13.247482 13.243472 0 13.013846 13.017505 0 13.297918 13.687704 0 12.576957 12.916252 0 0 0 11.760304 12.163964 12.4550705 0 11.735133 13.583905 565.3522 243.9885@6.6479626 0 0 0 0 0 0 0 0 0 0 0 0 13.543394 0 0 12.353698 13.612408 0 13.322632 13.468751 13.616203 0 0 0 13.350388 0 0 204.9421 565.3522@1.0299991 11.759472 0 12.08945 0 0 11.3663225 0 12.087462 12.285112 0 12.018548 12.178042 0 11.517178 12.169298 0 12.034112 12.756972 0 0 0 0 11.702606 11.660441 0 0 11.9355345 842.1193 204.9421@6.6509614 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.515454 0 14.256283 0 0 0 13.326149 0 0 175.0623 842.1193@1.0259991 0 12.097045 0 0 12.034799 0 0 0 0 0 12.413628 12.298635 0 12.8008995 12.116344 0 0 11.399812 0 0 0 0 12.640019 12.40594 13.912233 12.0741415 0 2164.6055 175.0623@1.1839986 0 0 0 0 0 0 0 0 0 12.427051 13.579787 13.652061 0 13.076649 13.333156 0 12.424428 12.717247 0 0 0 12.664003 13.000175 13.0869665 0 12.691962 13.376667 173.048 2164.6055@7.053955 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 690.9684 173.048@6.066974 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 916.1374 690.9684@5.9809737 0 0 0 0 0 0 0 12.209453 0 0 11.925925 0 13.15924 0 11.572227 0 0 0 13.605017 13.620908 13.693596 0 11.712097 0 13.347483 0 0 270.2187 916.1374@1.0209991 0 11.824959 12.069449 0 11.898224 11.571279 0 12.323899 12.255324 0 11.9939995 12.580494 0 12.6406975 0 0 11.994353 11.908392 0 0 0 0 12.663559 12.490098 0 11.814181 13.013323 2800.076 270.2187@1.1169986 0 0 0 0 12.611256 12.23332 0 0 0 0 12.834669 13.011752 0 12.419434 0 0 12.004572 0 0 0 0 12.518653 13.107381 12.893301 0 13.006677 13.619647 2826.08 2800.076@2.5139928 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 940.5085 2826.08@2.518997 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 526.9995 940.5085@5.8709683 0 0 0 0 0 0 0 0 0 0 11.716819 0 0 11.503826 0 0 0 0 13.677059 13.598518 13.537825 0 0 0 0 0 0 351.1326 526.9995@6.5749636 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2155.0469 351.1326@0.8349992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.0645 2155.0469@2.4729917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2802.066 Oxolinic Acid nullnullnull 6.0469646 C11342 11.414157 0 0 0 0 0 0 0 11.784636 14.208692 14.795229 14.547438 14.594967 14.122424 14.5237465 13.089616 13.371097 14.318895 13.388017 13.466714 13.400479 14.076147 14.100333 14.292465 13.458535 14.04772 13.965243 837.683 2802.066@2.3759933 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2830.0667 837.683@2.5819926 0 0 0 0 0 0 0 14.377277 0 0 14.3014965 0 0 0 0 12.360847 0 0 0 0 0 12.274669 0 13.019069 0 0 0 469.8146 2830.0667@2.5599916 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 519.0524 469.8146@5.7689667 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.703471 12.607792 12.666002 0 0 0 0 0 0 1664.3855 519.0524@7.3029666 0 0 0 0 0 0 0 0 0 0 0 0 0 13.407268 0 0 0 0 0 0 0 0 0 0 0 0 0 2797.0798 1664.3855@5.6719685 0 0 0 0 0 0 0 0 0 0 0 11.67154 0 0 0 0 0 0 0 13.052059 12.82456 0 0 0 0 12.230921 0 2858.071 2797.0798@2.540994 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 776.0578 2858.071@2.5269918 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.9937 776.0578@5.9799623 0 0 0 0 0 0 0 0 0 0 0 0 12.451984 0 0 0 0 0 13.087794 13.212193 13.025831 0 0 0 12.612177 0 0 2346.55 250.9937@6.8109636 0 0 0 0 0 12.608717 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 550.1755 2346.55@2.5259905 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2346.6184 550.1755@6.269966 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.276852 0 13.187198 0 0 0 0 0 0 1049.1322 2346.6184@7.0709567 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1134.2214 1049.1322@5.9839654 0 12.51939 0 0 0 0 0 0 0 0 0 0 13.19691 11.723661 0 0 12.624567 0 12.599447 12.74924 12.767356 0 0 0 12.807556 12.061033 0 581.3473 1134.2214@5.9879684 0 12.27903 0 0 0 0 0 0 0 0 0 0 13.188898 11.419434 0 0 11.839598 0 12.61517 12.690216 12.6941395 0 0 0 12.846665 12.104598 0 2751.0662 581.3473@1.031999 0 0 11.887602 0 0 0 0 0 11.528454 0 11.729197 11.935902 0 0 11.52552 0 0 12.112113 0 0 0 0 0 0 0 0 0 804.2048 2751.0662@2.5379944 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.0293 804.2048@1.0319991 12.564388 0 0 0 0 0 0 11.72494 11.898979 0 0 12.186423 0 0 11.940681 0 0 11.751963 0 0 0 11.664447 11.47015 11.987975 11.524052 0 12.33985 2743.0735 187.0293@6.0419607 0 0 0 0 0 13.960455 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.0514 2743.0735@2.5059958 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2801.0742 363.0514@6.6319666 0 0 0 0 0 0 0 0 0 0 0 0 12.286557 12.919981 0 0 12.366595 0 0 12.522336 12.687376 0 0 0 0 0 0 2799.0728 2801.0742@2.4909935 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 869.6457 2799.0728@2.3869958 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1173.2764 869.6457@5.771971 11.317412 0 11.783408 0 12.100333 12.410981 0 11.9501915 12.2502985 0 11.93627 12.316281 0 0 12.057991 0 0 11.600842 12.712313 12.7243 12.78484 11.931846 12.159555 12.151968 0 0 11.779309 460.9584 1173.2764@2.5599933 0 0 0 0 0 12.7623825 0 0 0 0 0 0 0 0 0 0 0 11.486333 0 0 0 0 0 0 0 0 12.473199 397.8115 460.9584@2.0269942 0 0 0 0 0 0 0 12.568432 0 0 0 0 12.333156 0 12.017157 0 0 0 0 0 0 12.1507 0 0 0 11.655978 0 2858.0674 397.8115@7.659961 0 0 0 0 12.406205 12.012276 0 12.577428 0 0 0 0 0 0 0 0 0 0 0 0 0 12.492353 12.201511 12.503825 0 0 0 929.1334 2858.0674@2.5529938 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 801.1337 929.1334@5.9809647 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.374225 12.742098 12.620679 0 0 0 0 0 0 785.1723 801.1337@6.0759654 0 0 0 0 0 0 0 0 0 0 0 0 11.75238 11.455327 0 11.408329 12.618385 0 12.120238 12.121209 12.1026325 0 0 0 12.092426 0 0 551.7761 785.1723@6.07097 0 0 0 0 0 0 0 0 0 0 0 0 0 11.621136 0 0 12.445791 0 12.203959 12.304636 12.378566 0 0 0 11.781359 0 0 276.0409 551.7761@5.7729707 0 0 0 0 11.768598 12.047806 0 0 11.466586 0 11.436191 11.358102 0 0 11.419434 0 0 0 0 0 0 11.328674 11.626621 11.800496 0 0 11.495356 265.0034 276.0409@6.643957 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.877284 0 12.246147 12.360298 12.260331 0 0 0 0 0 0 953.6088 265.0034@5.850966 0 0 0 0 11.963258 0 0 11.777666 11.865347 0 11.597121 0 0 0 0 0 0 0 11.912515 0 0 0 0 0 0 0 0 1076.211 953.6088@5.76697 0 0 0 0 11.985129 11.5727005 0 0 11.766529 0 11.423641 0 0 0 0 0 0 11.464546 12.241685 0 0 11.671984 12.069449 11.720672 0 0 11.686063 975.5585 1076.211@6.6769657 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1089.5764 975.5585@5.841965 0 0 0 0 0 0 0 0 0 0 11.583553 0 0 0 0 0 0 0 11.976206 11.732592 11.625253 0 0 0 0 0 11.394463 101.9417 1089.5764@5.7749667 0 0 11.406736 0 11.432542 0 0 11.3548 0 0 0 0 0 0 0 0 0 0 11.795633 0 11.47978 11.320236 0 11.946907 0 0 11.746514 202.1194 101.9417@0.749999 0 0 0 0 0 17.829908 0 0 0 0 21.064297 0 0 19.211435 0 16.037033 20.159021 20.694899 0 0 0 21.005991 20.104141 20.84749 19.55386 19.920597 0 603.0984 202.1194@1.2269981 0 0 0 0 0 0 0 0 0 14.032219 14.973562 14.974548 12.787699 14.4162035 14.542608 0 13.907548 14.164515 12.320236 12.331198 12.994177 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