#METABOLOMICS WORKBENCH sdasari_20150625_9038001_mwtab.txt DATATRACK_ID:329 STUDY_ID:ST000242 ANALYSIS_ID:AN000378 PROJECT_ID:PR000195 VERSION 1 CREATED_ON 2016-09-17 #PROJECT PR:PROJECT_TITLE Metabolimic Analysis of Conditioned Macrophage Media PR:PROJECT_TYPE Untargeted LC-MS Metabolomics PR:PROJECT_SUMMARY We are studying the secreted components from pro-inflammatory macrophages, PR:PROJECT_SUMMARY M1. We use a macrophage at the opposite end of the macrophage phenotype PR:PROJECT_SUMMARY as a control, the anti-inflammatory macrophage, coined M2. M1 macrophage PR:PROJECT_SUMMARY media has a <3 kD factor that reduces survival of a cell of interest in primary PR:PROJECT_SUMMARY This factor is not present in M2 macrophage conditioned media <3 kD, as there PR:PROJECT_SUMMARY no effect on primary cell numbers. The goal of this project is to analyze the PR:PROJECT_SUMMARY present in the M1 conditioned <3 kD media and compare to the M2 conditioned < PR:PROJECT_SUMMARY media. PR:INSTITUTE Mayo Clinic PR:DEPARTMENT Physiology and Biomedical Engineering PR:LAST_NAME Farrugia PR:FIRST_NAME Gianrico PR:ADDRESS 200 First Street SW, Rochester, MN 55905 PR:EMAIL Dasari.Surendra@mayo.edu PR:PHONE 507-284-0513 #STUDY ST:STUDY_TITLE Whole unconditioned medium (Defined culture media, M199),Whole M1 medium,Whole ST:STUDY_TITLE medium ST:STUDY_TYPE differential metabolomics ST:STUDY_SUMMARY Media was flash frozen with N2 and stored at -80 C. Samples can be stored at ST:STUDY_SUMMARY C until use. ~1 ml aliquots. The following media has been provided to the ST:STUDY_SUMMARY core in biological triplicates.Complete (Whole) Media:1) Whole unconditioned ST:STUDY_SUMMARY (Defined culture media, M199)2) Whole M1 medium3) Whole M2 medium ST:INSTITUTE Mayo Clinic ST:DEPARTMENT Physiology and Biomedical Engineering ST:LAST_NAME Farrugia ST:FIRST_NAME Gianrico ST:ADDRESS - ST:EMAIL Dasari.Surendra@mayo.edu ST:PHONE - ST:NUM_GROUPS 1 #SUBJECT SU:SUBJECT_TYPE Human macrophages SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS 2 ms5047-2-1 Sample Status:Whole M1 medium SUBJECT_SAMPLE_FACTORS 2 ms5047-2-2 Sample Status:Whole M1 medium SUBJECT_SAMPLE_FACTORS 2 ms5047-2-3 Sample Status:Whole M1 medium SUBJECT_SAMPLE_FACTORS 3 ms5047-3-1 Sample Status:Whole M2 medium SUBJECT_SAMPLE_FACTORS 3 ms5047-3-2 Sample Status:Whole M2 medium SUBJECT_SAMPLE_FACTORS 3 ms5047-3-3 Sample Status:Whole M2 medium SUBJECT_SAMPLE_FACTORS 1 ms5047-1-1 Sample Status: Whole unconditioned medium (Defined culture media, M199) SUBJECT_SAMPLE_FACTORS 1 ms5047-1-2 Sample Status: Whole unconditioned medium (Defined culture media, M199) SUBJECT_SAMPLE_FACTORS 1 ms5047-1-3 Sample Status: Whole unconditioned medium (Defined culture media, M199) #COLLECTION CO:COLLECTION_SUMMARY Whole media CO:SAMPLE_TYPE Media #TREATMENT TR:TREATMENT_SUMMARY Media was flash frozen with N2 and stored at -80 C. Samples can be stored TR:TREATMENT_SUMMARY -80 C until use. ~1 ml aliquots. The following media has been provided to TR:TREATMENT_SUMMARY metabolomics core in biological triplicates. Complete (Whole) Media: 1) TR:TREATMENT_SUMMARY unconditioned macrophage medium (Defined culture media, M199) 2) Whole M1 TR:TREATMENT_SUMMARY medium 3) Whole M2 macrophage medium #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Quality-control samples used in the study were prepared from pooled samples SP:SAMPLEPREP_SUMMARY with a selection of standards. All samples (200 μL) were thawed on ice at 4°C SP:SAMPLEPREP_SUMMARY by deproteinization with methanol (1:4 ratio of plasma to methanol) and SP:SAMPLEPREP_SUMMARY for 10 s, followed by incubation at −20°C for 2 h. The samples were then SP:SAMPLEPREP_SUMMARY at 15,871g for 30 min at 4°C. The supernatants were lyophilized (Savant, SP:SAMPLEPREP_SUMMARY NY) and stored at −20°C prior to analysis. The samples were reconstituted in SP:SAMPLEPREP_SUMMARY H2O/acetonitrile and passed through a Microcon YM3 filter (Millipore SP:SAMPLEPREP_SUMMARY The supernatants were transferred to analytical vials, stored in the SP:SAMPLEPREP_SUMMARY at 4°C, and analyzed within 48 h of reconstitution in buffer. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY C18 CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME high-strength silica 2.1 150 mm, 1.8 m; Waters CH:CHROMATOGRAPHY_COMMENTS Metabolite separation was achieved using an Acquity UPLC system (Waters, CH:CHROMATOGRAPHY_COMMENTS MA) with both hydrophilic interaction chromatography (HILIC) (ethylene-bridged CH:CHROMATOGRAPHY_COMMENTS 2.1150 mm, 1.7 mm; Waters) and reversed-phase liquid chromatography C18 (RPLC) CH:CHROMATOGRAPHY_COMMENTS silica 2.1150 mm, 1.8 m; Waters). For each column, the run time was 20 min at a CH:CHROMATOGRAPHY_COMMENTS rate of 400 L/min. Reverse-phase chromatography was performed using 99% solvent CH:CHROMATOGRAPHY_COMMENTS (5 mmol/L NH4 acetate, 0.1% formic acid, and 1% acetonitrile) to 100% solvent B CH:CHROMATOGRAPHY_COMMENTS acetonitrile with 0.1% formic acid). The gradient was 0 min, 0% B; 1 min, 0% B; CH:CHROMATOGRAPHY_COMMENTS min, 5% B; 13.0 min, 100% B; 16 min, 100% B; 16.5 min, 0% B; and 20 min, 0% B. CH:CHROMATOGRAPHY_COMMENTS hydrophilic interaction chromatography gradient was as follows: 0 min, 100% B; CH:CHROMATOGRAPHY_COMMENTS min, 100% B; 5 min, 90% B; 13.0 min, 0% B; 16 min, 0% B; 16.5 min, 100% B; and CH:CHROMATOGRAPHY_COMMENTS min, 100% B. The injection volume of each sample was 5 L and column was CH:CHROMATOGRAPHY_COMMENTS at 50C. #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6220 TOF MS:INSTRUMENT_TYPE TOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS HILIC-NESI (-ve ESI) A 6220 ToF-MS (Agilent Technologies) was operated in both MS:MS_COMMENTS and negative electrospray ionization (ESI) modes using a scan range of MS:MS_COMMENTS m/z. The mass accuracy and mass resolution were 5 parts per million (ppm) and MS:MS_COMMENTS ppm, respectively. The instrument settings were as follows: nebulizer gas MS:MS_COMMENTS 325°C, capillary voltage 3.5 kV, capillary temperature 300°C, fragmentor MS:MS_COMMENTS 150 V, skimmer voltage 58 V, octapole voltage 250 V, cycle time 0.5 s, and run MS:MS_COMMENTS 15.0 min. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area MS_METABOLITE_DATA_START Samples ms5047-2-1 ms5047-2-2 ms5047-2-3 ms5047-3-1 ms5047-3-2 ms5047-3-3 ms5047-1-1 ms5047-1-2 ms5047-1-3 Factors Sample Status:Whole M1 medium Sample Status:Whole M1 medium Sample Status:Whole M1 medium Sample Status:Whole M2 medium Sample Status:Whole M2 medium Sample Status:Whole M2 medium Sample Status: Whole unconditioned medium (Defined culture media, M199) Sample Status: Whole unconditioned medium (Defined culture media, M199) Sample Status: Whole unconditioned medium (Defined culture media, M199) 1-Hydroxy-2-naphthoic acid 14.9905 15.8698 14.4234 14.1172 8.6375 14.0731 0.0000 0.0000 0.0000 2^-Deoxyuridine 14.2698 14.0351 8.6692 15.7710 14.2820 15.1798 0.0000 0.0000 0.0000 3_3^-Dichloro-4_4^-diaminodiphenyl ether 16.2645 16.5139 16.1155 16.5005 15.3178 16.2620 0.0000 0.0000 0.0000 3_5-Dinitroguaiacol 4.3290 0.0000 0.0000 0.0000 4.3527 0.0000 14.0904 13.8754 9.6653 4-Acetamido-2-amino-6-nitrotoluene 4.3830 4.3248 0.0000 7.8703 11.6211 8.3402 0.0000 0.0000 0.0000 4-Bromophenylthiourea 18.3467 18.5571 12.2280 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4-Hydroxybenzaldehyde 15.5274 10.3444 14.9791 4.6972 15.4330 15.5160 16.7106 17.2710 16.8540 Acyclovir 11.4211 5.6062 10.7000 0.0000 16.5286 5.5764 0.0000 0.0000 0.0000 Camoensine 17.8896 17.5241 15.9600 18.1888 16.8938 13.8565 0.0000 0.0000 0.0000 Cefuroxime 16.8466 15.6369 15.2519 16.0274 15.7150 4.6949 0.0000 0.0000 0.0000 Chondroitin sulfate 18.7509 18.2225 17.8460 19.4624 18.7762 4.8114 0.0000 0.0000 0.0000 Cyclopiazonic Acid 14.2730 15.0206 14.3839 12.6888 15.0925 0.0000 0.0000 0.0000 0.0000 Cytarabine 14.0238 13.7526 4.0476 16.7958 13.8816 16.4612 0.0000 0.0000 0.0000 Decarbamoylgonyautoxin 1 16.3753 16.4550 10.5778 17.4123 15.6806 0.0000 0.0000 0.0000 0.0000 Deoxycytidine 13.8180 13.1932 4.1449 14.9717 12.1398 13.7792 0.0000 0.0000 0.0000 Diclobutrazol 14.8348 15.0272 10.1299 14.7282 0.0000 0.0000 0.0000 0.0000 0.0000 Dihydroneopterin phosphate 14.6390 14.2369 13.7394 0.0000 13.6803 4.5238 0.0000 0.0000 0.0000 dTDP-D-galacturonate 15.5606 15.6261 15.2994 16.6186 14.9860 0.0000 0.0000 0.0000 0.0000 Erythrono-1_4-lactone 19.1907 19.8667 19.4814 17.3908 16.4108 16.8625 15.4789 15.7690 15.6419 F-Honaucin A 6.8712 14.5071 7.1991 22.7766 22.6256 21.2151 0.0000 0.0000 0.0000 Fumaric acid 9.8673 0.0000 0.0000 0.0000 8.6446 4.8681 14.9490 15.3700 14.9371 Glutaconic acid 21.4854 21.8890 21.1770 19.5318 17.8028 5.0408 0.0000 0.0000 0.0000 Gly Asp Asp 13.3718 12.6621 3.9903 12.6682 3.9104 8.4560 0.0000 0.0000 0.0000 griseorhodin A 5.2931 13.7882 10.3424 14.1641 13.9362 0.0000 0.0000 0.0000 0.0000 Iprobenfos 14.4449 14.0974 4.4164 13.7610 8.2334 13.7494 0.0000 0.0000 0.0000 Jaceidin 7-neohesperidoside 14.1104 14.1338 9.2497 15.8055 7.9862 4.0140 0.0000 0.0000 0.0000 L-4-Hydroxy-3-methoxy-a-methylphenylalanine 15.1411 14.4660 13.5868 14.2700 14.5908 8.2177 0.0000 0.0000 0.0000 Lys Trp Lys 13.1817 9.2143 9.0492 0.0000 13.3676 0.0000 0.0000 0.0000 0.0000 Methyl oxalate 19.2024 19.8583 19.4814 17.3908 16.4082 16.8625 15.4789 15.7690 15.6356 N-Formylmethionylphenylalanine 15.5779 15.9940 14.3999 16.8279 13.7972 9.1836 0.0000 0.0000 0.0000 Nicotinamide N-oxide 14.8357 14.4198 0.0000 15.2438 8.9224 14.3615 0.0000 0.0000 0.0000 Oryzalin 18.5895 18.6488 16.1608 19.8514 16.6583 11.3090 0.0000 0.0000 0.0000 Oxolinic Acid 14.5171 14.4137 13.5932 13.4184 14.1563 13.8238 3.8047 0.0000 3.9282 Pectolinarigenin 7-(4^^^-acetylrutinoside) 13.3823 13.1263 8.1519 14.5399 7.9607 0.0000 0.0000 0.0000 0.0000 Penicillin G 18.0901 19.6458 18.2760 21.0266 16.8779 13.6913 0.0000 0.0000 0.0000 Phe4Cl-Ser-OH 4.3829 8.8142 4.3744 13.0162 0.0000 0.0000 0.0000 0.0000 0.0000 Phenolsulfonphthalein 13.0332 12.9990 8.8046 0.0000 7.7140 13.0741 0.0000 0.0000 0.0000 Phenylacetylglycine 21.8392 21.1445 20.8784 20.6766 22.0451 17.4101 13.8860 15.8503 10.2432 p-Hydroxyprimidone 16.0666 15.6464 14.0807 16.2764 14.9924 0.0000 0.0000 0.0000 0.0000 Prochlorperazine 16.0785 16.3620 16.2497 0.0000 16.3975 4.7261 0.0000 0.0000 0.0000 Ribothymidine 15.9253 15.9467 15.5751 17.3086 15.4326 17.3708 0.0000 0.0000 0.0000 Sericetin Diacetate 17.8045 18.6035 6.5944 19.6179 9.8535 11.4588 0.0000 0.0000 0.0000 Taurine 16.0995 16.5448 15.8430 18.0509 15.2137 16.1081 0.0000 0.0000 0.0000 Thiorphan 8.5417 12.5921 3.8780 13.7963 0.0000 12.7602 0.0000 0.0000 0.0000 Thymidine 15.3609 14.9274 13.5793 14.5511 13.6340 14.8014 0.0000 0.0000 0.0000 Tranylcypromine glucuronide 11.9077 16.5884 16.7832 0.0000 17.9241 0.0000 0.0000 0.0000 0.0000 Triphyllin B 15.2169 15.5256 13.8817 16.1302 14.8529 0.0000 0.0000 0.0000 0.0000 Uracil 14.2330 15.4285 14.1157 15.5682 0.0000 9.4753 0.0000 0.0000 0.0000 Uridine 15.4828 15.9136 14.9696 16.9418 14.5265 15.9558 0.0000 0.0000 0.0000 180.0636@2.784993 0 0 23.97523 21.53749 24.18496 21.81046 23.01765 22.300606 0 97.9678@7.5819573 25.39627 26.37533 23.941402 25.748005 22.947533 25.391796 18.157234 24.822351 24.875795 218.0369@2.780992 26.509464 25.73095 24.887136 25.52155 22.639442 26.479029 22.37321 23.139107 26.691536 180.0628@2.658993 28.012247 26.351902 27.338049 26.128384 25.52025 0 24.943005 25.911259 0 113.9932@5.6729717 25.845388 25.852726 24.302158 25.333843 23.992023 24.461403 23.646753 24.577686 25.95916 146.0686@7.06696 23.866982 24.870169 22.270807 24.834103 21.820786 25.085703 19.136524 23.79386 24.474936 218.0369@2.7799923 26.509464 24.787306 24.88497 25.52155 22.639442 26.483265 22.372889 23.683702 26.76984 147.0524@7.3209567 23.878563 25.065664 21.3302 24.592943 0 24.790722 0 23.336906 24.032665 135.0542@3.7189863 24.254726 23.776514 21.517748 23.809938 22.626797 23.613089 22.358854 23.258295 24.502657 218.0369@2.6599932 26.591803 24.787174 24.882275 24.862473 23.766317 26.480633 23.041368 24.414478 0 146.1048@8.9309435 23.783285 24.13298 20.580618 24.160343 19.395407 23.765617 15.61629 22.518894 23.081944 174.1108@8.653945 23.69385 23.634613 21.109346 23.40804 20.167324 23.759197 17.702436 22.258202 23.814188 129.0424@6.066968 21.753246 22.780481 21.530357 23.578266 20.051325 23.365486 18.63701 21.180552 21.682293 249.9674@5.6799717 23.55307 23.766756 21.802614 23.356848 21.362766 23.83636 20.68297 22.127739 23.747175 326.1691@8.8719425 23.780085 21.870136 14.398677 17.182793 13.657877 23.255741 0 15.57483 23.600208 90.0336@2.7859926 0 0 19.666214 21.180225 21.22253 21.571894 20.931215 19.402332 0 119.058@6.625962 21.947943 21.759838 0 21.621937 21.167881 21.46412 19.027664 22.821943 0 226.0686@2.784993 18.27423 17.987253 23.581787 18.647852 23.53713 18.54056 22.502958 21.884129 18.600363 105.0432@6.7119627 21.153765 23.408936 21.093554 23.353626 20.275364 23.560768 18.114204 21.500357 21.325691 317.9554@5.6799717 23.224897 23.341906 21.274471 23.064117 20.795343 23.421757 20.032639 21.636436 23.437975 131.0575@6.784962 18.996302 21.319347 19.430431 21.017227 18.38052 23.078724 16.733599 20.620747 20.926128 385.9434@5.6819725 22.825 22.868711 20.567915 22.555677 20.032242 22.930346 19.18431 21.003738 23.029491 119.0583@6.6369634 0 22.821157 21.953669 22.919619 21.167765 23.485638 19.027664 22.82199 0 453.931@5.6829715 22.696573 22.759325 20.191633 22.438763 19.648785 22.82899 18.758707 20.674774 22.913225 113.993@6.029969 22.572527 20.527037 18.390156 19.969658 17.792715 21.752748 18.474855 17.575886 25.378607 521.9188@5.6819725 22.432186 22.511202 19.7854 22.168856 19.201885 22.579212 18.35446 20.288305 22.652548 181.9795@5.6799717 22.606216 22.738626 20.963945 22.293423 20.593946 22.79396 20.007675 21.250486 22.67237 589.9059@5.6799717 22.223011 22.274017 19.43651 21.920076 18.842495 22.338146 18.03525 19.994596 22.487207 105.0434@6.722962 21.165838 23.41114 21.099487 23.357307 20.282795 22.584505 18.137516 20.841806 19.260225 226.0685@2.6939929 18.257084 17.878134 23.582052 18.50392 23.536598 18.524345 22.170185 17.578484 0 308.1579@9.511936 19.969997 0 0 14.005536 0 22.540512 0 14.990768 20.545177 117.0792@6.237967 20.929306 21.98944 18.495333 21.80608 17.800426 22.205908 16.594704 19.183601 21.29395 299.1211@6.636962 20.510273 20.68877 14.889837 16.615486 14.526805 20.778936 0 15.319461 20.008163 657.8928@5.6819725 21.311808 21.355545 18.435007 21.028812 17.851694 21.441309 17.192032 19.06082 21.571014 159.9849@7.211958 21.113478 21.146976 19.556023 21.493757 18.571812 21.327143 17.818365 19.943867 21.132067 129.9666@5.770971 21.10681 21.034933 19.586641 21.647072 19.442019 21.220201 18.942022 20.287085 21.331371 206.0207@1.980996 20.009167 21.445848 18.367355 21.530954 20.404022 21.635971 17.81712 20.721928 21.420588 232.0668@6.7109623 18.531816 21.604317 19.693964 21.143423 19.131563 21.7401 16.7919 20.731873 19.280247 187.0451@6.627963 21.762388 17.630466 17.977526 18.970345 18.080795 16.523485 17.606007 17.529415 21.626389 260.8461@7.566955 18.7052 19.027485 20.743315 21.397701 19.866491 20.24026 0 21.507303 18.594805 314.1924@8.874943 20.549606 18.62046 17.926464 20.025568 15.896285 21.465734 0 20.022682 21.28661 131.0942@5.9809685 21.268108 20.956102 18.990206 21.211866 18.840187 21.361261 18.281324 20.018377 21.654264 197.9309@7.548955 20.318384 21.710394 19.297047 21.131063 18.097658 20.643538 0 20.09539 19.798525 326.1328@7.1123447 20.91218 18.25507 13.312033 14.208843 0 18.313196 0 13.022541 20.72816 101.9417@6.2429657 0 0 0 20.15537 20.2601 21.266117 0 20.355331 0 133.037@8.868943 18.362183 23.967505 0 22.77929 0 18.436106 0 20.621496 0 180.0658@6.8139615 0 0 0 0 0 21.695272 0 16.372932 20.820353 725.8801@5.6829715 20.893713 21.009766 17.953827 20.632542 17.408686 21.103046 16.690626 18.484953 21.15304 285.1055@6.7609644 17.229324 19.095806 0 13.578491 13.784942 0 0 14.98935 18.000782 131.0943@6.045969 20.522533 20.458586 18.454865 20.66266 18.45868 20.981325 18.23557 19.57705 20.977594 214.0555@7.07496 20.984013 17.94362 17.732538 17.636732 17.720238 18.576488 17.252684 16.6592 21.249355 314.1203@7.07196 20.6393 20.561066 19.556562 20.329067 19.33871 20.50508 16.023516 20.195618 21.132608 271.0446@6.046969 19.310741 18.783766 0 14.362629 14.727814 18.308027 12.858563 14.922306 19.752317 214.092@8.935943 19.820791 18.543839 18.574575 18.947227 18.136927 20.266468 15.749268 19.147978 21.074205 232.9384@7.6359496 19.974344 0 20.00209 0 19.479998 18.721685 0 20.03028 18.97758 155.0689@9.646936 25.123869 25.207674 0 24.558844 0 25.243727 0 22.095697 25.613264 240.0665@1.092999 17.730907 19.317162 17.739035 18.585293 19.668766 19.402569 20.859917 17.139711 19.537828 135.9015@2.0299957 19.689026 20.710222 19.895014 20.62215 20.108036 21.11483 20.064957 19.954023 20.854717 195.9121@7.6479545 16.06512 0 18.64218 0 17.602684 15.042899 15.522428 19.078148 14.955287 149.0505@6.0549684 20.22128 20.512333 18.149693 20.679037 18.245487 20.978277 17.49839 19.314558 20.609375 298.0538@1.1019988 17.789425 19.103613 17.602495 16.849943 19.092894 19.34386 20.740551 16.87624 19.059307 181.073@6.041969 20.415108 20.374533 18.226488 20.391972 18.004145 20.417732 17.350956 18.949408 20.8188 135.9011@3.7109873 22.431347 22.552525 16.860128 18.639553 16.999393 18.794819 17.583788 17.374071 19.18961 175.9438@7.626954 20.500834 16.91736 19.887215 20.65669 19.681118 19.798569 14.041659 20.01732 19.411379 113.993@5.7919703 25.845613 25.853441 24.301746 25.333843 17.085287 25.1145 18.10466 24.577686 0 159.985@7.218958 20.040709 20.56787 19.563305 0 18.571812 20.512417 17.818365 19.992233 20.232788 99.9647@7.552956 20.29764 21.141043 18.802612 20.505533 17.960009 20.184498 0 19.49819 19.764215 199.0813@6.0189695 20.081009 20.725536 18.59529 20.709072 18.603504 20.864412 18.49073 19.161762 20.332273 368.1134@2.6609929 15.960252 15.959255 19.551634 16.914923 20.286543 16.85081 20.003288 17.5235 16.779167 793.8668@5.6829715 20.305405 20.452349 17.346643 20.108814 16.868267 20.554678 16.259964 17.815008 20.587912 320.0707@8.900944 17.464401 19.86218 17.28127 20.707947 15.600086 17.461992 0 19.45747 14.685788 285.1051@6.7179646 19.261948 19.799192 13.166477 15.806827 13.784942 20.968616 0 14.98935 19.852282 185.065@6.238966 20.345675 20.311241 16.985853 18.592518 16.8242 19.775703 16.762291 17.685118 20.671965 246.082@6.6819634 17.91376 20.173807 18.977844 19.134003 18.71203 19.451366 16.79448 19.262056 18.726273 173.0289@6.7369623 20.48242 17.57261 17.371752 16.920097 17.367876 18.393085 16.960556 17.95278 20.791334 232.9384@3.7779863 14.484445 16.139751 19.296427 18.639608 19.883837 18.97887 18.791815 21.865543 0 206.0208@1.9979963:1 18.916946 21.445848 18.367355 20.18718 20.404022 20.102795 17.81712 19.4408 20.25243 178.9096@7.9319525 0 0 0 18.948797 0 0 0 18.296373 0 162.0522@2.7849915 0 0 20.67388 0 20.611202 0 20.458656 18.765818 0 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1064.1746@1.0159997 0 12.109505 11.582141 0 12.120238 12.18797 11.594791 11.996473 11.50134 318.0271@5.9959683 12.864379 0 13.990724 12.793604 13.373273 0 13.171177 14.78438 0 242.0645@1.0469993 0 16.20892 13.352733 15.529675 14.076064 16.228838 17.978834 12.324463 16.419483 887.1797@6.617964 0 13.783613 0 0 0 0 0 13.343325 0 1012.2311@7.059957 0 0 0 13.569618 0 0 0 12.910269 0 1066.2643@7.0789566 0 0 12.492103 13.543152 12.006677 0 0 12.70044 0 391.8787@6.8009615 0 0 15.35896 15.574032 15.192755 14.901433 0 14.524359 0 1516.3844@7.058964 0 0 0 13.219169 0 0 0 13.225359 0 734.3967@8.592954 0 0 0 13.540733 0 0 0 12.259744 0 408.1776@1.0549991 0 0 11.864959 0 11.901622 0 0 13.257831 0 231.0185@5.993968 13.948459 14.284968 14.428033 14.695229 13.249705 0 12.837234 13.297632 13.766425 670.3043@1.1019989 0 0 0 0 11.758223 0 11.381002 12.649481 0 C12 H13 N2 O2 S 0 0 0 14.443267 13.0426855 14.632371 12.414684 13.306061 13.468116 921.7035@5.78897 12.598285 13.009129 12.445533 12.9227705 12.315998 13.265322 12.202124 12.618844 12.824363 756.3784@8.623941 0 0 11.387479 13.698596 0 0 0 13.554829 0 599.947@2.7649927 0 0 0 0 14.331057 0 14.013497 11.602235 0 1505.7458@5.686971 14.955786 15.347933 13.820677 14.945169 13.813381 15.589095 13.70109 13.55339 15.21879 613.1415@6.6919646 0 12.946359 0 13.294045 0 12.586136 0 12.890644 0 1437.7573@5.666973 15.03467 15.510455 13.664781 15.078277 13.601887 15.612149 13.494855 13.692616 15.5856085 688.0818@7.306957 0 0 0 13.659216 0 0 0 12.547618 0 856.4885@5.842967 0 0 11.979425 13.47978 0 0 0 12.239002 0 202.9641@6.5609636 0 13.286703 0 14.601074 14.815133 14.698759 12.524297 15.2423935 0 256.2396@1.1069994 12.939395 0 0 0 0 0 0 14.250521 0 391.936@7.219958 0 12.001057 13.319673 12.67132 11.333156 11.876901 0 12.678159 0 965.2973@6.584968 0 12.574829 0 13.3947315 0 12.439311 0 11.692616 0 223.1068@1.7389975 0 0 0 0 0 11.9008665 11.496854 13.213257 0 198.0664@1.100999 0 11.388556 0 0 11.992584 0 11.669329 13.0871315 0 336.9588@7.7639537 0 0 0 0 0 0 0 13.44074 0 413.2256@1.1039994 0 0 0 0 12.510764 0 0 12.970106 0 387.0136@6.544973 15.31515 0 13.892068 0 13.451597 0 13.223248 12.95456 15.447825 672.9398@5.8389726 12.441907 12.92147 0 12.397408 0 13.28193 0 12.192601 13.08348 428.1014@7.148955 0 13.064406 0 12.635264 0 13.002814 0 12.062046 0 816.3958@8.613945 13.37096 14.943018 0 13.839302 0 11.503826 0 12.323055 0 1412.2843@2.6659925 0 0 12.152285 0 0 0 0 12.188589 0 585.3313@8.617945 0 14.39627 0 14.574888 0 11.991167 0 13.605132 0 504.1692@6.2859645 0 0 0 13.232571 0 13.170708 0 12.338458 0 763.1316@6.6989694 0 13.214471 0 0 0 0 0 13.1216955 0 986.16@1.0179993 0 12.35011 11.686938 0 12.035486 0 11.876133 12.1347475 11.298062 838.1246@1.0239993 0 12.935902 11.889124 0 12.068442 13.28901 12.582613 11.928148 11.87075 334.0159@2.195995 15.083021 15.516316 0 16.086592 0 16.195295 0 15.675764 16.310364 160.1077@1.2759986 11.659104 0 0 0 11.921097 0 0 12.041317 0 634.1486@6.0669765 0 12.764458 12.646335 0 0 13.129444 0 12.13603 0 356.1667@6.2469654 0 0 0 0 0 0 0 13.380867 0 640.0644@5.850975 12.128961 12.305492 0 12.538674 0 12.978889 0 11.45892 12.520619 210.052@1.6609973 0 0 0 13.317837 12.729408 12.606868 11.353698 12.92611 0 581.2408@1.1119989 0 0 0 0 12.141469 0 11.8253565 12.681018 0 182.8987@7.6569514 13.077149 0 14.557284 0 14.401612 14.044309 0 14.923931 0 424.3154@1.1029992 0 0 0 0 12.626849 0 0 12.529186 0 237.8936@0.7749997 12.537461 12.62799 12.34485 12.7509165 0 0 12.0098295 12.564626 12.285112 228.0874@5.856968 0 0 12.553629 0 12.54858 0 0 12.920539 0 266.155@1.1139989 0 0 0 0 0 0 0 12.8828335 0 1079.5254@2.5489936 0 0 13.958372 0 13.384244 0 0 14.061878 0 703.7225@5.769972 0 0 0 13.078818 0 0 11.897845 12.023408 0 380.9858@6.070969 0 0 13.02046 0 11.83881 0 0 12.681897 0 340.2069@2.031996 0 0 11.616549 0 0 0 0 12.899357 0 288.0729@6.0299735 0 0 12.038576 0 12.441907 0 12.057314 13.074308 0 1060.179@1.013999 0 11.969387 0 0 11.689562 12.023754 0 11.859534 0 432.3453@1.1039991 0 0 0 0 11.436191 0 0 12.434628 0 656.081@6.0349674 0 0 11.9501915 12.854284 12.157346 12.756556 0 12.93958 12.842939 547.2553@8.834942 11.858758 0 0 13.390304 0 0 0 12.815384 0 332.0437@5.9809737 0 0 12.015067 0 12.138911 0 0 12.916439 0 464.282@1.1119989 0 0 0 0 12.103288 0 0 12.209759 0 921.657@5.7879705 12.598285 13.009129 12.629584 13.224152 12.658658 13.265322 12.437492 12.889124 12.824363 879.0876@7.3229566 0 12.127994 0 13.700439 0 12.02514 0 12.877283 0 836.1834@6.6709666 0 12.7334385 0 0 0 0 0 12.217049 0 270.0074@6.5519686 0 11.855647 11.598052 12.244661 11.295196 0 0 11.477758 0 183.8674@2.0919955 14.582554 14.618501 14.634811 0 14.084061 14.382759 14.16192 14.487966 14.260037 1101.2706@6.5859623 0 13.176796 0 12.853309 0 12.459944 0 12.4663315 0 263.944@0.9189994 16.579449 0 0 16.209795 14.792383 16.230547 15.747327 15.765079 16.434809 209.1048@1.4589978 11.929258 0 0 0 11.9675865 0 0 12.963799 12.353147 1054.3098@7.052962 11.871904 0 12.105908 0 0 0 0 12.60409 12.941048 277.0619@6.0749636 0 0 13.197832 13.650042 12.20671 13.556148 0 12.935718 0 936.5025@8.603948 0 0 0 0 0 0 0 12.327272 12.406205 384.15@0.9699993 0 0 11.674634 0 12.631632 0 11.993647 13.177731 0 402.0843@0.98699915 12.571516 12.191059 12.629356 12.5610485 12.561766 12.919981 12.634357 12.618844 12.639115 314.2449@1.2089993 14.434367 13.077817 12.17055 0 14.840286 13.0058 0 13.251778 0 949.1924@6.678967 0 12.867665 0 0 0 0 0 12.110157 0 504.0688@1.0699989 0 0 0 0 0 0 0 11.909893 0 458.3133@1.106998 0 0 0 0 0 0 0 13.006151 0 567.0687@6.0709653 0 12.805945 12.266787 12.352043 0 12.455584 0 11.613789 0 288.984@7.521955 0 0 12.525766 0 0 11.941047 0 12.35425 0 1428.534@2.5969932 0 0 13.222492 0 13.077985 0 0 12.71403 14.703362 424.162@1.1669985 0 0 0 0 11.861088 0 0 11.97298 0 842.1846@7.0659575 0 0 0 13.11423 0 11.371777 0 12.114067 0 650.1078@6.073974 0 12.009129 11.987264 12.2662 0 12.514714 0 11.553149 0 539.2023@5.8479686 12.184256 0 0 12.483313 0 11.538673 0 11.697836 12.770251 1373.5372@2.669993 15.106604 15.447341 0 0 0 0 0 13.462502 0 437.0246@2.0379958 0 0 0 14.775817 0 14.615916 0 11.837627 14.731372 312.0321@2.571992 0 0 0 12.862831 0 0 0 12.9003 0 300.2659@1.1119994 0 0 0 0 0 0 0 12.540613 0 1053.0225@2.5859935 16.35676 16.281061 15.772237 15.457637 15.081025 0 15.120076 16.342594 0 260.105@1.185999 0 0 0 0 0 0 0 12.493355 0 201.0888@5.9959683 14.835161 15.199518 13.132178 14.902941 13.139231 15.107952 12.675296 12.563911 15.137551 834.2402@7.040959 0 12.5961895 0 12.950738 0 12.902186 0 12.191367 0 550.2109@1.1079991 0 0 0 0 0 0 0 11.454299 0 297.9218@0.9179999 12.219168 0 0 12.924069 0 12.529919 0 11.39821 0 320.1834@1.3239987 0 0 0 0 0 0 0 12.580966 0 287.0398@6.0649667 0 13.990991 13.511134 13.337901 13.513234 13.547015 12.653516 14.548762 14.212041 438.2455@1.1009991 0 0 0 0 12.424954 0 0 12.961992 0 370.1348@0.97899973 0 0 0 0 12.24109 0 11.887981 12.699789 0 1321.5287@2.7209926 0 0 0 0 0 0 0 11.348175 0 760.0834@5.985966 0 15.636313 12.660219 14.52705 12.713601 14.987175 12.142746 13.667445 0 148.051@5.8499703 13.672977 13.192755 0 13.775919 0 13.566886 0 12.864186 13.878434 210.0876@1.260999 0 12.995943 0 0 13.138752 0 0 12.921655 0 937.6314@5.7709723 0 0 0 12.468115 11.650602 0 11.883026 11.969027 0 403.1174@5.9799695 11.857593 0 11.676397 12.265323 11.812979 0 0 12.9019985 12.154184 391.877@7.0579596 0 0 13.174927 0 0 0 0 12.717034 0 619.7584@5.7749667 0 0 11.976923 13.528454 11.995414 0 11.771901 12.390974 0 303.0682@5.8549695 0 0 0 0 11.786269 0 0 11.744413 0 395.8757@7.68496 0 0 12.909893 0 12.6717615 0 0 13.092427 0 357.9808@2.0359952 12.887411 13.5992155 0 13.995325 12.744623 0 0 13.772211 12.782793 286.9791@2.0309954:2 13.763005 13.658212 12.877283 0 14.171255 0 12.431498 14.406671 0 844.1815@7.0679584 0 0 0 12.685406 0 0 0 11.82257 0 307.0211@6.7969623 0 0 11.925925 12.161131 11.547376 12.735556 0 13.27467 0 468.3224@1.226999 0 0 0 0 0 0 0 12.009129 0 402.0172@1.0539992 0 0 11.556985 0 11.355351 0 0 12.385593 0 154.9986@1.0109993 0 12.192601 0 0 0 0 0 12.63753 0 1182.2883@7.056959 0 0 0 12.416533 0 0 0 11.73767 0 158.0937@1.1899992 0 0 0 0 0 0 0 12.052228 0 651.9199@0.8149992 16.829004 12.253256 0 0 11.802516 0 0 12.047806 16.940004 870.4669@6.0089674 14.825903 15.814982 12.3958025 14.449664 12.341797 15.210253 0 11.886077 13.077817 1490.4719@7.0319567 0 12.671099 0 12.095727 0 12.153552 0 11.68036 0 998.5308@1.017999 11.295196 0 0 0 11.511258 0 0 12.528943 0 1058.1411@7.323957 0 0 0 14.454363 0 0 0 14.465502 13.737776 914.4925@6.003966:2 14.17055 14.795532 12.156083 14.8913555 12.370959 14.533999 0 11.650154 0 202.9123@0.92099965 13.333574 13.134586 12.429929 12.687595 0 0 0 12.361396 12.950738 809.5828@1.1069988 0 0 0 0 12.381002 0 11.70779 12.3208 0 418.9917@7.346963 14.169376 0 13.373409 0 0 0 0 11.622968 0 935.1777@6.6779666 0 0 0 0 0 0 0 11.886458 0 347.0172@6.7919645 0 0 0 0 0 13.641601 0 13.245256 0 870.4678@6.0089684 14.825903 15.814982 12.3958025 12.570092 12.341797 12.755305 0 11.886077 13.077817 996.5316@1.017999 11.375583 0 0 0 11.365775 0 0 12.420486 0 408.1951@0.9589991 0 0 0 0 0 0 0 12.550987 0 1005.6186@5.7789683 0 0 11.917373 12.309477 12.131536 0 11.845098 12.179909 0 890.1548@6.667966 0 12.4663315 0 0 0 0 0 12.2425785 0 332.0439@5.990969 0 0 12.2300205 0 0 0 0 13.163807 0 846.5462@2.1309962 0 0 0 0 0 0 0 11.87229 0 579.9711@6.8069615 0 0 0 0 0 0 0 11.95964 0 776.0391@5.855977 0 11.776022 0 0 0 11.846273 0 12.028597 11.379378 1021.5932@5.77297 0 0 0 12.098362 11.8997345 0 0 11.819381 0 841.4981@1.1129982 0 0 0 0 0 0 0 11.629812 0 826.4412@5.713969 14.788004 14.892733 12.588481 12.831307 11.736825 15.081942 0 11.521601 13.61402 C15 H20 N2 O3 S 24.830957 23.494846 19.472597 23.596628 21.735573 19.767378 0 0 0 90.0332@3.1809895 0 0 0 0 0 0 0 0 0 188.0482@2.692993 0 0 0 15.11606 0 21.151724 0 0 0 627.2724@9.993934 24.704515 25.32293 0 24.822512 0 0 0 0 0 C15 H20 N2 O3 S null 3.8569865 23.85199 23.065014 19.224298 22.647804 20.673183 19.000193 0 0 0 216.0395@4.542981 22.566967 17.985441 0 19.852942 17.143034 0 0 0 0 C15 H18 N2 O2 S 22.658134 23.682795 20.578615 23.243793 19.335535 19.308542 0 0 0 180.9158@3.6859875 22.31623 20.395658 0 0 0 23.152445 0 0 16.944906 310.1379@9.6399355 25.14076 25.234228 0 24.570528 0 25.256868 0 0 25.581104 244.0914@3.8099864 22.518988 20.199959 0 19.170822 14.037718 16.653643 0 0 17.743631 90.0332@3.5049882 16.74662 20.1421 0 23.905998 24.102488 0 0 0 0 216.0396@7.7639523 22.774319 0 0 0 0 0 0 0 21.026775 C6 H12 N8 O4 0 22.694277 20.014673 21.89741 19.482653 22.300781 0 0 0 216.0395@7.277957 19.446049 19.80693 0 14.13683 13.682446 20.734047 0 0 20.895195 188.0482@3.067991 17.249233 16.090403 23.273373 18.81496 0 0 0 0 0 270.0946@3.1909902 0 0 0 0 0 0 0 0 0 232.9384@3.517988 0 0 0 19.068424 0 17.838608 19.67884 0 18.829536 256.8289@4.3059826 18.754786 20.48575 0 21.658724 0 0 0 0 0 258.8261@4.1359844 0 0 0 22.112785 0 0 0 0 15.989816 200.9761@5.464974 21.76037 18.236187 0 17.723715 0 16.436516 0 0 18.296635 C11 H11 O14 21.642231 0 0 0 0 0 0 0 0 645.2823@9.972932 21.035933 22.483397 0 20.762045 0 0 0 0 0 368.1134@3.7099874 21.441517 19.982132 0 0 0 21.845127 0 0 21.20077 C16 H14 N5 O3 S 21.073704 18.894545 17.341866 18.51031 16.494886 15.832667 0 0 0 686.2091@6.7899623 15.112276 20.801643 14.010529 21.160936 0 0 0 0 0 346.0933@3.847986 21.073378 20.356674 14.950237 19.547892 16.216253 16.609669 0 0 0 135.9011@3.378989 0 0 0 19.211363 0 19.991144 0 0 0 C4 H6 O2 21.171408 21.16799 19.019909 18.081186 15.490976 17.655851 0 0 0 299.1214@6.8179607 16.668526 18.768227 0 0 0 18.869413 0 0 17.523125 308.1169@6.2949667 0 0 18.976358 18.708336 19.461123 0 0 0 0 178.919@3.5989878 23.104301 17.9245 0 22.261995 0 24.937672 0 0 21.114353 226.0679@3.1779904 0 0 0 0 0 0 0 0 0 736.3356@9.935933 21.156244 21.4866 0 21.027493 0 0 0 0 0 C15 H20 N2 O3 S null 6.7759624 17.883879 18.937963 15.690817 18.91848 13.204112 14.257535 0 0 0 232.9384@2.8009927 0 0 20.40073 0 19.977514 0 18.857513 0 0 C15 H10 N4 O2 18.256485 18.79802 0 20.888704 0 16.261524 0 0 0 101.9417@0.9889984 0 16.252869 15.544481 17.191233 18.692476 17.957441 0 0 0 226.0681@3.6269877 0 0 0 17.221172 0 0 0 0 0 308.1572@9.914933 21.632116 21.300848 0 16.501387 0 0 0 0 0 175.9616@7.7229533 0 0 16.532537 0 16.859802 0 13.069786 0 0 240.0871@2.786992 0 0 18.982555 0 20.145048 0 20.154272 0 0 Penicillin G null 3.8519862 20.379559 20.142399 16.050423 18.423841 16.019613 15.771154 0 0 0 226.0684@6.004973 19.661104 18.415056 0 0 0 0 0 0 20.04203 C6 H2 N 17.811369 18.343624 17.550177 20.65765 19.204874 15.665835 0 0 0 C6 H15 N4 O6 0 20.532183 15.692915 19.379953 14.735186 16.12513 0 0 0 381.0995@5.461973 20.329754 15.716524 0 14.152046 0 0 0 0 0 188.0486@3.743987 19.822905 21.75813 0 20.208046 20.424082 17.622353 0 0 0 226.0684@8.6259365 15.335461 16.987198 0 0 0 19.660246 0 0 19.766336 Penicillin G null 7.4699564 19.015764 20.0429 16.95692 19.508703 15.483784 15.658016 0 0 0 278.0808@2.783991 0 0 0 0 0 0 0 0 0 173.9644@5.571973 18.345596 19.136976 0 0 0 18.951473 15.703417 0 20.050543 218.0366@7.428956 19.743559 18.040333 0 0 0 19.858526 0 0 17.685099 C5 H4 N4 O4 20.220055 20.178331 17.565065 19.068514 17.328455 19.225075 0 0 0 258.8261@4.5069814 0 0 0 17.286234 0 0 0 0 0 695.2593@9.999933 18.987095 12.688031 0 21.432732 0 0 0 0 0 C5 H3 N3 O2 S3 18.825384 19.088884 15.725126 21.299704 16.290955 17.660295 0 0 19.438251 270.0948@4.9819775 0 19.838263 0 20.811459 0 17.367815 0 0 0 C28 H31 O8 S 20.354483 16.267426 15.415247 17.600166 16.29473 11.799281 0 0 0 C6 H3 N3 O6 S 21.015463 21.018995 14.331267 18.543055 19.304722 16.108585 0 0 0 218.0368@7.1819587 18.033724 18.013226 0 0 0 18.235697 0 0 19.710228 C32 H4 N O2 12.676398 19.81348 15.885791 20.030651 12.479527 0 0 0 0 354.175@8.5989485 19.453316 16.593946 0 0 0 19.616953 0 0 20.064342 C5 H5 N5 O3 18.415993 17.654007 14.516007 18.67344 16.82574 0 0 0 0 227.0714@2.788994 13.56248 14.869257 19.858276 0 19.777676 15.117683 19.68984 0 15.213522 244.0338@3.5969877 0 0 0 0 0 16.108585 0 0 0 255.0943@6.825961 18.740654 16.476208 0 0 0 17.74455 0 0 19.810513 101.9417@7.5269556 19.608173 19.617666 16.181017 19.893284 16.520405 0 0 0 0 224.9147@7.1789584 19.696064 15.605074 0 0 0 14.72414 0 0 19.621702 null 6.3829646 15.774272 19.615591 17.22222 19.474573 16.443316 17.559286 0 0 0 581.2659@9.988934 19.45118 20.19801 0 19.770039 0 0 0 0 0 216.8843@4.5619802 0 20.165192 0 0 0 0 0 0 0 C15 H20 N2 O3 S null 6.044968 18.398464 17.886314 16.911533 18.93719 16.781271 0 0 0 0 180.0654@6.635962 0 0 0 0 0 0 0 0 0 311.1579@6.0339675 18.715519 17.065763 13.285547 14.526988 13.576248 16.580656 0 0 19.292133 C18 H17 N7 O7 18.83845 19.573935 16.006807 19.029646 15.001452 15.573204 0 0 0 180.0649@6.2055078 0 18.622023 0 0 0 19.31315 0 0 0 278.0812@3.7059865 20.819948 21.48846 0 0 0 19.63411 0 0 18.566607 232.9384@6.7997727 0 17.806965 19.182777 18.91269 0 18.778877 0 0 0 C5 H N3 O7 S 17.447681 17.734974 15.423313 20.777716 16.000881 0 0 0 18.03976 101.9417@6.5979633 0 19.431028 17.288857 17.359217 0 19.556705 0 0 0 308.1192@6.795962 0 21.391588 15.637558 18.83487 13.204112 14.257535 0 0 0 C34 H9 N O4 19.064287 18.383211 14.993071 19.24474 16.338911 13.628673 0 0 0 367.1165@3.7199862 19.584234 19.502377 0 0 0 20.613207 0 0 19.208677 244.0692@1.680997 13.473832 0 0 18.350063 16.54208 19.449915 0 0 0 162.0527@2.7789948 0 15.309015 20.6758 0 20.606232 0 20.434978 0 0 297.1419@6.2409673 18.83431 18.804237 0 14.432933 0 18.499714 0 0 19.333616 296.0494@7.6139545 19.60852 19.612576 0 18.894297 15.653993 15.670269 0 0 0 209.9412@8.04195 0 0 0 19.481476 0 0 0 0 0 368.1126@3.8529859 0 0 14.879679 0 16.103657 21.87953 0 0 18.96673 4-Hydroxy-5,7,2-trimethoxyflavanone 4-rhamnosyl-(1-6)-glucoside 18.19777 18.45355 14.628388 19.225899 17.149092 11.620678 0 0 0 284.0372@3.6369874 17.873245 17.90161 0 19.649763 0 16.874886 0 0 16.714085 C28 H31 O8 S null 5.088977 18.345787 14.188589 11.33985 14.212345 12.782384 0 0 0 0 169.034@7.400956 19.02963 0 16.434042 0 15.276852 0 0 0 19.091072 249.9702@6.2339673 19.447786 16.73561 0 17.365084 0 0 0 0 17.78275 114.032@2.7852151 16.113132 15.375379 20.782284 16.268799 20.83209 16.161367 20.534552 0 0 311.1211@6.788961 18.144066 17.484846 0 16.70686 0 19.219109 0 0 18.835508 181.9795@6.0019684 17.099194 19.266563 0 0 0 0 0 0 16.87666 260.823@4.55998 14.709784 20.011644 0 15.550958 0 14.006852 0 0 0 141.9825@3.323989 19.714119 0 0 19.28471 0 0 0 0 17.338667 88.9809@3.2989893 0 0 0 19.167604 0 0 0 0 0 143.9794@3.3219893 0 19.57082 0 19.196318 0 0 0 0 0 206.059@3.5649881 17.763912 18.026606 0 18.176266 0 18.57831 0 0 18.403677 226.0681@8.528949 15.335461 15.997399 0 0 0 15.817683 0 0 19.736708 145.9302@6.9809604 0 17.764185 18.006233 17.26664 16.726603 17.60185 16.805075 0 0 262.1385@8.472945 0 0 15.075938 17.039412 0 0 0 0 0 548.1772@3.706987 17.905676 17.483809 0 11.720672 0 18.310183 0 0 18.802893 244.0684@3.8229861 22.174536 19.787432 0 19.057783 0 16.602757 0 0 16.254032 222.8497@7.675954 17.419401 0 13.431889 0 13.020285 18.068674 0 0 16.649256 488.1836@4.448982 18.976114 19.631691 12.78095 17.028294 14.146728 17.118555 0 0 0 209.9411@4.518981 0 0 0 18.641565 16.601393 0 0 0 0 712.3071@10.37093 18.916061 19.370731 0 18.570501 0 0 0 0 0 684.2758@10.845925 20.49444 20.585526 16.820553 19.527458 0 0 0 0 0 220.8523@7.685956 17.507097 0 0 0 12.991877 18.135283 0 0 16.817858 C6 H7 N5 O5 18.941608 18.956396 16.694998 18.052765 16.243956 18.467148 0 0 0 256.8288@4.4939814 18.753967 20.64232 0 17.865358 0 16.907688 0 0 0 147.0524@7.5749545 15.84397 0 0 0 19.467997 0 17.424772 0 17.992954 60.0243@2.786992 0 0 18.965181 0 18.95569 0 17.567457 0 0 C9 H14 N7 O8 18.082954 17.352682 12.812578 17.492605 14.72909 13.1489525 0 0 0 202.0445@3.2879899 0 0 14.197985 0 0 0 0 0 0 374.0694@3.5939877 0 0 0 19.135231 0 0 0 0 0 269.1098@6.646964 18.608139 14.11813 0 0 0 13.997973 0 0 18.79644 232.9389@6.9509587 0 17.739384 18.839096 18.15477 0 18.49296 0 0 12.308054 641.2875@10.026931 19.257694 19.747932 0 19.343306 0 0 0 0 0 342.166@6.5569634 0 18.425356 13.946907 0 0 18.79744 0 0 0 374.0891@6.503965 0 0 0 18.50897 0 0 0 0 0 262.1387@8.670945 18.667198 0 0 0 0 18.419096 0 0 18.20266 C13 H14 N7 O9 18.471695 18.605164 15.1369915 17.33918 14.312032 17.947512 0 0 0 367.1167@2.6669927 0 0 17.598576 14.99338 18.395329 0 17.955883 0 0 756.1376@3.8229864 18.80178 17.734371 0 16.967035 0 0 0 0 0 90.9778@3.3319898 19.11 0 0 18.282885 0 19.012749 0 0 17.969099 299.1214@9.046942 0 0 0 0 0 17.407576 0 0 0 232.0664@6.725962 0 18.631823 19.693964 16.008472 19.131563 0 16.7919 0 0 1893.0345@3.3389919 0 0 0 0 0 0 0 0 0 C11 H10 N6 O3 17.37694 18.612541 18.728148 0 0 16.049849 0 0 0 C33 H34 N8 O5 S2 18.18005 18.58287 15.914175 18.29319 15.339676 14.894913 0 0 0 308.1175@6.6263347 17.044586 16.961145 0 0 0 0 0 0 0 326.1687@9.856934 15.63186 14.030495 0 0 0 15.513018 0 0 19.645506 145.9305@6.494964 15.868557 19.656971 16.507717 19.783766 0 16.591917 14.225433 0 0 309.1087@8.858943 0 20.531954 0 0 0 18.912655 0 0 0 280.0879@4.959978 18.406143 14.360574 0 13.213103 0 0 0 0 0 488.1835@4.448982 18.656048 19.310131 12.659774 16.561705 13.789024 16.790947 0 0 0 222.9094@2.9769912 0 0 0 0 17.839369 0 19.122772 0 0 C11 H12 N6 O10 18.437634 18.523155 15.640839 17.569366 15.068947 18.158403 0 0 0 226.0681@6.237967 17.513496 18.372444 0 13.034283 0 18.268383 0 0 0 326.1325@8.565942 19.780596 0 0 0 0 0 0 0 16.443687 C8 H6 N6 O6 18.384163 18.450312 16.45208 0 0 0 0 0 0 458.1454@3.7099874 17.316078 17.054201 0 0 0 18.4599 0 0 0 8-Hydroxyadenine 16.49712 16.072699 16.615286 16.80119 18.148361 15.873396 0 0 0 371.1156@4.448982 15.04836 15.117886 13.825853 18.336082 16.058542 0 0 0 0 727.3727@10.003932 19.92625 19.115484 0 18.061123 0 0 0 0 0 294.0399@2.6939929 18.63795 18.450056 0 0 0 15.623053 0 0 0 336.1645@11.116931 17.685858 18.938244 0 0 0 19.131817 0 0 16.977001 209.9413@7.670955 15.938936 0 19.311811 0 18.69363 18.164907 15.522152 0 15.181308 472.0875@3.6829875 15.5235615 14.453335 0 0 0 14.7859125 0 0 14.223549 956.9791@0.98799926 15.856766 15.289515 0 15.322033 16.023169 0 0 0 0 72.0242@2.783994 0 0 19.700834 0 19.521223 0 19.49632 0 0 105.0433@9.06794 0 17.074017 0 0 0 17.5013 0 0 19.002874 285.1059@9.073942 0 0 0 0 0 16.960114 0 0 18.772503 299.1209@8.7469425 0 0 0 0 0 18.29671 0 0 0 216.8837@7.2319574 18.495378 17.958694 0 0 0 17.879446 0 0 18.826706 159.9849@7.5689526 17.787832 17.454685 0 15.882332 0 17.24956 0 0 17.010693 C36 H26 N6 O10 S 18.227367 16.536308 16.12129 15.009785 15.04106 13.249113 0 0 0 243.0585@2.7929919 0 0 17.830008 0 18.052256 0 18.74575 0 0 251.1649@8.864943 17.334124 19.045343 13.600726 14.251039 0 18.073874 0 0 17.857964 222.0188@3.9529855 0 0 18.798914 0 18.714146 0 0 0 0 198.0304@1.4539981 0 17.225197 0 0 0 18.375422 0 0 16.324198 312.051@4.9969783 0 18.784353 0 0 0 15.794974 0 0 0 326.1324@9.154939 0 0 0 0 0 0 0 0 19.586538 73.9531@3.3139892 0 18.544584 0 0 0 0 0 0 18.260506 143.9795@2.4779935 0 0 16.643982 0 16.644068 0 17.93072 0 12.713387 274.0271@3.350989 0 0 19.214167 0 18.09516 0 0 0 0 284.0385@2.8239915 0 0 18.474102 0 17.098053 0 18.47767 0 0 C35 H15 N15 O2 13.818682 17.184856 15.667057 18.077389 17.780598 14.151016 0 0 0 642.2191@6.786963 0 17.936293 12.332597 18.039358 0 0 0 0 0 C32 H32 N7 O7 S2 18.070692 18.06372 15.44343 17.927929 13.771901 11.905388 0 0 0 144.0416@2.7839935 0 0 19.020702 0 19.04316 0 18.997755 0 0 C4 H4 N4 O2 18.60714 18.580786 16.438435 17.666307 15.665919 18.410984 0 0 0 242.0361@3.816986 0 0 18.379238 0 0 0 0 0 0 374.0695@3.18699 0 0 0 0 0 0 0 0 0 258.8262@2.9609914 0 0 15.197523 0 18.117105 0 14.754104 0 0 463.0639@4.4469814 17.241098 17.882248 13.85701 17.993944 15.386098 14.700277 0 0 0 C23 H22 O2 17.320633 18.177818 14.290668 17.54565 15.280734 16.106441 0 0 0 C40 H18 N8 O6 14.131617 15.918001 0 18.175676 15.158729 0 0 0 0 137.8986@7.618954 18.282198 17.848873 15.861983 16.204037 15.513574 17.242393 0 0 17.501238 1208.5337@9.988934 17.933582 18.7692 0 18.27112 0 0 0 0 0 277.0842@3.7109869 18.3153 19.084555 0 0 0 18.094309 0 0 14.302139 371.1155@3.8709865 15.388522 0 14.879679 16.376465 16.300049 0 0 0 0 332.1207@9.902928 0 20.225039 0 17.753027 0 0 0 0 0 C10 H15 O4 S 0 17.801582 15.614796 17.822607 14.820478 15.87075 0 0 0 256.829@2.9899912 0 0 16.437199 0 18.357677 0 0 0 0 1679.027@3.3469915 0 0 0 0 0 0 0 0 0 945.0189@3.3169897 18.578413 18.544655 0 18.181585 0 18.485003 0 0 18.407944 295.1261@6.5439644 17.706165 13.454171 0 0 0 0 0 0 17.956415 220.8524@2.9799912 0 0 17.035702 0 18.478382 0 0 0 0 312.1535@8.744942 18.348042 16.567184 0 0 0 17.83932 0 0 0 C6 H15 N4 O6 null 6.3799663 17.828756 20.533812 15.692915 19.379953 14.735186 16.22189 0 0 0 222.9093@3.8029861 17.422926 16.023256 13.740097 14.920074 0 0 0 0 15.729514 C21 H33 N3 O22 13.358239 16.960861 15.455937 17.87019 17.559587 13.795633 0 0 0 C14 H16 N8 O3 S 0 13.861572 16.20153 16.400713 17.4206 0 0 0 0 C33 H7 N O2 16.772392 17.455801 11.44035 17.172495 14.155847 14.7515955 0 0 0 > limit null 4.4459815 17.746395 17.614515 0 15.98266 12.345682 13.818582 0 0 0 376.1458@11.06992 16.831789 18.853464 0 0 0 17.919615 0 0 0 72.024@3.1529906 0 0 0 0 0 0 0 0 0 325.093@2.5729947 0 0 0 0 0 0 0 0 0 C20 H13 N14 O7 S 17.803501 18.007679 14.295983 16.832197 13.748088 17.255508 0 0 0 159.0191@1.9999957 0 0 0 0 0 0 0 0 17.65983 C5 H4 N2 O4 18.13978 18.219362 14.959549 16.407167 0 15.616462 0 0 0 189.099@8.854941 16.74281 18.922047 0 0 0 18.517473 0 0 0 368.1134@3.4619884 0 0 0 19.30171 0 0 0 0 0 232.9382@6.2622166 0 0 0 0 0 0 0 0 0 62.9987@1.7039987 0 0 0 0 0 0 0 0 0 C27 H9 N7 O2 S 16.64948 17.72816 0 17.221607 14.43189 15.030969 0 0 0 102.0327@2.784993 0 0 0 15.450374 19.186451 0 18.803844 0 0 397.0948@6.794961 0 17.073732 14.259154 17.571012 0 0 0 0 0 256.8288@0.64099985 15.134627 15.889314 16.815508 18.074146 16.984964 0 15.395299 0 0 270.0949@8.635945 0 15.541157 0 0 0 16.979168 0 0 13.959368 311.1577@6.102966 0 0 0 0 0 0 0 0 0 222.9096@4.5259814 15.428393 0 0 16.895397 0 0 0 0 0 449.0472@3.8579862 18.252089 17.819662 0 16.655489 0 0 0 0 0 352.1094@6.7789617 0 16.77029 0 17.233572 0 0 0 0 0 447.2198@8.848943 14.544361 15.488342 0 0 0 17.595076 0 0 13.674853 273.8901@7.5342894 14.220907 0 0 0 0 0 0 0 13.159398 251.032@3.1559904 0 0 15.236762 0 17.205116 0 0 0 0 316.8406@4.3239822 0 0 0 17.85753 0 0 0 0 0 1134.622@6.6269617 17.72232 13.962715 0 13.987176 0 0 0 0 15.910924 432.986@3.8469872 0 0 0 0 12.472691 0 0 0 0 243.0583@4.333982 0 0 0 17.127903 0 0 0 0 0 293.1473@8.644944 0 19.277872 16.627548 0 0 17.640852 0 0 18.916891 514.163@6.8089604 16.052292 17.698792 11.826152 12.997003 0 12.795634 0 0 0 244.9747@2.692993 14.958281 15.094243 0 14.171881 0 15.750654 0 0 0 273.8902@7.9949527 0 0 0 0 0 0 0 0 0 368.1129@4.4489903 0 0 0 0 0 0 0 0 0 208.9376@13.452906 18.853184 18.470572 0 18.587639 18.652632 0 18.83418 0 18.849867 211.9382@4.5449805 0 0 0 17.389084 15.13053 0 0 0 0 224.9079@3.5239878 0 0 16.611933 15.429211 0 14.471167 0 0 16.238945 244.034@2.9039917 0 0 0 0 0 0 0 0 0 420.1336@3.879986 0 0 15.116913 0 16.861778 0 0 0 0 470.2117@11.0959215 15.479812 18.226389 0 0 0 17.715223 0 0 0 C5 H10 O8 null 1.3639982 16.93165 15.98713 15.808537 16.813005 17.293795 16.076231 0 0 0 685.3132@9.968933 0 18.199451 0 16.539371 0 0 0 0 0 839.0144@3.3339891 18.483828 18.399193 0 18.063726 0 18.398697 0 0 18.355268 458.1452@2.7299926 13.346375 13.767978 0 0 0 0 0 0 0 90.9779@2.3689945 17.248808 0 0 0 17.776285 0 0 0 0 216.8834@0.78199995 0 0 0 0 16.832928 0 0 0 0 133.9062@2.9129918 0 0 0 0 16.713938 0 17.587515 0 0 249.9713@6.5399632 17.60597 0 0 0 0 0 0 0 19.37325 C7 H N3 O7 S 17.590683 17.45654 16.26783 0 0 0 0 0 0 C14 H10 N5 O11 0 0 0 17.300272 15.28175 0 0 0 0 180.0659@5.856969 0 0 16.423378 0 14.550507 0 0 0 0 232.9384@7.5377502 0 0 0 0 0 0 0 0 0 177.0085@4.432986 17.90896 17.793056 0 16.54344 0 17.460575 0 0 16.966911 116.0109@0.83299947 16.719643 16.035809 17.245914 16.972149 0 15.079527 16.736652 0 16.74415 240.0739@0.9679993 0 15.916393 16.489346 14.990459 17.545645 15.622968 17.172829 0 0 376.1071@3.8849857 0 0 14.684858 15.160383 16.657793 0 0 0 0 null 3.1489913 15.835311 0 0 15.855964 0 0 0 0 0 434.9851@3.866986 0 0 0 16.014523 12.912141 0 0 0 0 1676.0314@3.3339915 0 0 0 0 0 0 0 0 0 292.999@3.1539903 0 0 14.42692 0 16.59923 0 0 0 0 > limit null 4.448982 16.091042 16.1962 0 17.148048 14.993425 0 0 0 0 287.9187@4.554981 0 0 0 17.810032 0 0 0 0 0 270.0948@8.585944 17.145346 15.541157 0 0 0 15.978175 0 0 14.410717 174.0@7.220967 0 0 0 0 0 0 0 0 0 252.1046@6.536965 17.11551 0 0 0 0 0 0 0 17.459976 188.9481@4.4309835 16.47223 17.009228 0 17.622961 0 18.036768 0 0 15.555038 227.9727@7.2256994 17.651983 0 15.8473015 0 15.340198 16.707924 14.093005 0 17.68663 CAY10443 17.512903 17.620428 14.479654 13.55842 0 0 0 0 0 139.9943@2.0639958 0 0 17.62261 0 0 18.283115 16.825432 0 0 C22 H10 N6 O 21.70362 17.724428 17.96275 19.250383 18.049412 0 0 0 0 372.0729@6.7949634 0 18.141453 13.287279 16.790743 0 0 0 0 0 220.8517@0.63799983 15.220077 0 17.186579 17.962551 17.487007 18.103876 15.919818 0 0 668.1983@4.9619775 17.543713 12.415213 0 12.324743 11.520618 0 0 0 0 C5 H N3 O7 S null 4.4499817 17.912825 17.29376 15.423313 19.220078 16.000881 0 0 0 18.23627 1011.0356@3.1389904 0 0 18.270582 0 0 0 0 0 0 102.0323@3.16599 0 0 0 0 0 0 0 0 0 C35 H14 N15 O4 15.407699 15.909635 11.316281 17.247139 14.671818 13.210976 0 0 0 262.0517@1.2339987 0 17.161417 17.315796 0 0 16.245293 16.611256 0 0 C7 H10 Cl N2 O S 16.48652 15.87539 15.194373 16.281006 14.980854 16.507284 0 0 0 C28 H31 O8 S null 5.6269717 20.354483 16.267426 15.415247 17.600166 16.29473 12.330916 0 0 0 1888.0421@3.3199914 0 0 0 0 0 0 0 0 0 206.0593@3.7939856 17.117693 17.749823 0 0 0 19.68932 0 0 20.133223 747.1384@3.8079858 17.828049 17.016232 0 0 0 0 0 0 0 C9 H13 N3 O9 0 0 0 16.406786 14.667277 17.369078 0 0 0 C15 H19 N3 O4 S 16.432787 16.474941 14.898789 16.90062 0 0 0 0 0 409.1135@8.398944 16.983316 17.46 13.274961 16.457365 0 0 0 0 0 175.0836@6.385968 14.973967 17.881931 0 16.665377 0 14.196986 0 0 0 C10 H14 N2 O8 0 0 0 16.268652 14.221285 17.316998 0 0 0 671.2967@10.017931 18.619188 18.63659 0 17.968908 0 0 0 0 0 C20 H25 N7 O3 S 17.480064 16.260166 0 16.892056 13.986732 11.922213 0 0 0 314.1561@8.865943 0 0 0 0 0 0 0 0 0 158.0182@5.6269717 15.700061 15.920492 0 15.837553 0 15.43117 0 0 0 2106.0442@3.3409917 0 0 0 0 0 0 0 0 0 C12 H16 N4 O8 22.458439 21.783846 16.418083 20.855074 17.673702 17.938288 0 0 0 133.9061@3.597988 15.048572 0 0 17.100817 0 0 0 0 0 223.105@6.526964 14.677829 15.649566 13.79533 0 0 0 0 0 0 158.0181@5.8129706 0 13.356452 14.834816 15.794847 13.787699 0 0 0 0 C11 H16 N3 O11 17.327175 17.875551 14.381543 17.330515 15.1953335 15.798852 0 0 0 C4 H6 N4 O3 16.969543 16.64882 14.765441 17.285223 15.259081 17.074226 0 0 0 116.0113@2.789992 0 0 0 0 18.143198 0 18.99267 0 0 394.0177@7.594953 17.115349 17.417316 0 16.52526 0 0 0 0 0 1011.0294@2.7419925 0 0 0 0 0 14.635322 0 0 0 2691.074@3.3159928 0 0 0 0 0 0 0 0 0 322.0112@3.6689875 15.982214 16.407217 0 0 0 15.9032 0 0 15.642841 C23 H10 N3 O3 S 15.359132 14.719068 14.549062 16.797167 16.0429 0 0 0 0 269.1106@6.9749656 0 15.035056 0 0 0 15.492041 0 0 0 233.9322@6.8199615 0 14.698813 0 14.878003 0 15.57613 0 0 0 1674.033@3.3339915 0 0 0 0 0 0 0 0 0 4-Hydroxy-5,7,2-trimethoxyflavanone 4-rhamnosyl-(1-6)-glucoside null 3.8609858 16.442343 15.209454 0 17.004944 13.755826 0 0 0 0 202.0446@3.0599904 0 0 15.187352 0 0 0 0 0 0 374.0916@6.0449705 16.80757 16.396755 0 15.620792 0 13.056638 0 0 12.482555 458.1453@3.5569882 0 0 0 17.90494 0 0 0 0 0 326.1327@9.056948 0 0 0 0 0 0 0 0 19.586538 144.0415@3.1449902 0 0 0 0 0 0 0 0 0 2828.5703@3.351992 0 0 0 0 0 0 0 0 0 270.0951@6.114968 18.233658 15.813105 0 0 0 14.516439 0 0 0 283.0405@3.6399877 0 0 0 0 0 0 0 0 13.68047 161.9421@3.0499911 0 0 0 0 16.609612 0 17.562263 0 0 null 3.5359879 18.833502 18.999388 15.596073 17.464323 14.248224 18.465048 0 0 0 318.838@4.3509817 0 0 0 17.38932 0 0 0 0 0 249.9285@1.7239969 11.849014 0 0 0 0 13.981657 0 0 14.335739 > limit null 4.4499817 13.420355 16.228199 13.193371 16.330584 17.003408 0 0 0 0 4,5-Dihydroxysulfadiazine 0 0 0 16.25298 14.404676 17.173746 0 0 0 228.0714@6.763962 16.403145 16.186638 0 19.209118 0 0 0 0 0 Ala-Leu-OH 17.424929 20.383698 15.006151 19.5626 16.391665 16.617266 0 0 0 224.8464@7.6759624 15.824263 0 0 0 0 16.434107 0 0 15.0278635 316.8405@4.552981 0 0 0 15.242504 0 0 0 0 0 218.1258@11.052918 16.02782 17.891481 0 0 0 17.37141 0 0 0 408.1302@3.150992 0 0 0 0 15.512678 0 0 0 0 197.884@3.6909866 14.259891 14.549845 13.5893 0 14.745622 14.279465 0 0 14.54816 342.9427@7.8369575 0 17.337805 0 0 0 0 0 0 0 181.0653@3.7189872 0 0 0 0 0 0 0 0 0 222.0189@2.5869932 0 0 0 0 0 0 16.56202 0 0 243.0583@2.7909925 0 0 17.830008 0 18.052256 0 18.74575 0 0 247.9556@2.7939909 0 0 0 0 0 0 0 0 0 C22 H12 N5 O6 19.053015 16.063732 16.075876 17.051346 15.7921295 0 0 0 0 1891.5323@3.3289921 0 0 0 0 0 0 0 0 0 C11 H16 N3 O11 null 3.8349857 0 0 14.914432 18.842648 16.934174 0 0 0 0 496.1701@3.8269856 17.014511 16.345976 0 14.049934 0 0 0 0 0 426.035@3.8469858 0 15.799687 0 17.037182 14.032132 0 0 0 0 333.0044@6.0719695 16.82981 15.713332 13.571634 13.518407 13.288578 14.634357 0 0 16.654356 132.0529@7.091969 16.56812 17.85153 0 17.622952 14.133703 17.778385 0 0 0 195.9125@7.1189585 15.454075 14.524726 14.07715 0 14.501153 13.402879 16.705173 0 15.579346 260.0975@6.653963 0 15.8240385 20.014673 13.842449 19.482653 16.034885 17.242754 0 0 130.0627@2.619993 17.035389 16.55999 0 17.206251 0 0 0 0 0 461.2354@8.849944 14.646445 14.846617 0 0 0 16.94494 0 0 13.926852 263.9368@7.203957 12.413892 15.408994 0 15.17987 0 16.79861 0 0 12.558421 681.1519@3.863986 0 0 0 16.277105 15.034068 0 0 0 0 432.9855@4.466982 0 17.070183 0 0 0 13.826846 0 0 0 2696.0637@3.3439891 0 0 0 0 0 0 0 0 0 2102.0493@3.3389919 0 0 0 0 0 0 0 0 0 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid 0 13.247038 0 16.37616 0 15.141747 0 0 0 509.0693@4.455983 0 16.917267 0 16.462168 0 0 0 0 0 156.9584@3.6449876 0 0 19.558393 0 0 0 0 0 0 220.8525@2.604993 0 0 0 0 0 0 16.863907 0 0 258.9457@2.025993 0 0 0 0 0 0 0 0 0 C11 H9 N3 O S 15.664336 15.031098 14.829722 15.129605 16.452595 0 0 0 0 262.8202@4.3229823 12.518407 15.696316 0 0 0 0 0 0 0 C4 H8 O3 16.838882 16.706131 15.054647 16.941977 15.594587 16.635323 0 0 0 1320.034@3.354989 17.114128 17.044844 0 16.75649 0 17.058659 0 0 16.625137 223.0503@4.9819775 17.0835 14.056723 0 0 0 0 0 0 0 258.8266@2.6039932 0 0 0 0 0 0 17.010868 0 0 161.9419@1.2829986 15.52114 13.733015 0 13.823467 13.7845335 14.842448 0 0 13.205947 > limit null 4.4469814 12.384244 15.701171 12.657095 15.791264 16.4874 0 0 0 0 C17 H17 N10 S 11.907266 13.959459 13.469006 16.2132 15.986265 0 0 0 0 118.0084@1.9539961 0 0 0 0 0 0 0 0 0 548.1772@3.9889848 0 0 0 0 0 0 0 0 17.82226 1320.531@3.3479893 0 0 0 0 0 0 0 0 0 222.9096@2.9759912 0 0 0 0 0 0 19.122772 0 0 232.9384@6.0785694 14.528027 0 16.537567 0 0 0 0 0 14.120562 C16 H20 N3 O14 S 18.091736 14.578372 15.805039 16.748547 15.608458 0 0 0 0 86.0384@2.7859921 0 0 18.038763 0 18.158575 0 17.995728 0 0 342.9427@7.6479545 16.86025 0 0 0 0 15.548731 0 0 15.988884 202.031@1.999994 0 0 0 0 0 0 0 0 0 1677.028@3.0589905 0 0 0 0 0 0 0 0 0 168.0275@3.6189868 14.265175 14.475606 0 16.42846 0 0 0 0 0 274.8963@7.627958 0 0 11.747773 0 16.31281 15.521508 0 0 0 C16 H8 N6 O5 14.319954 16.195238 12.470405 16.809341 14.533876 12.4330635 0 0 0 246.9542@7.070959 0 0 0 0 0 0 0 0 0 C10 H6 N6 O2 S 0 0 0 12.201204 18.294956 0 0 0 0 463.0638@3.8649855 17.6755 17.040226 16.779617 19.398214 18.28001 0 0 0 0 450.0773@7.639955 16.917522 0 0 0 0 0 0 0 0 278.0515@3.1559913 0 0 0 0 14.916952 0 0 0 0 220.8521@7.870952 0 0 0 14.469514 0 0 0 0 0 249.9285@3.521988 0 0 0 0 0 0 0 0 0 132.042@2.7909925 0 0 17.861547 0 17.888262 0 17.720484 0 0 C39 H23 N9 S2 11.652845 15.559318 13.640358 17.116436 15.77314 0 0 0 0 1019.279@4.4429836 16.567644 15.6581 0 13.6071 0 0 0 0 0 255.0949@6.825961 18.744724 16.476208 0 0 0 17.74455 0 0 19.810513 2746.5835@3.212993 0 0 0 0 0 0 0 0 0 317.9549@6.5449643 0 0 16.333593 0 0 0 0 0 18.255669 645.2832@10.877925 0 0 0 0 0 19.022966 0 0 0 145.9784@2.2879949 0 0 0 0 0 0 0 0 0 160.0159@2.0539958 0 0 0 18.222572 0 0 0 0 18.39262 1428.0372@3.340989 17.751858 17.746147 0 17.427927 0 13.671984 0 0 17.66524 C15 H12 N10 O8 S 16.99443 14.42305 15.073262 0 14.866119 12.807355 0 0 0 C31 H5 N 13.569857 14.724034 0 16.815834 13.979336 0 0 0 0 316.0881@7.2809577 0 18.48494 0 18.414515 0 18.283758 0 0 0 > limit null 4.448981 15.896096 16.707952 0 15.581112 0 12.093747 0 0 0 1207.6737@6.5849643 15.281858 16.350939 0 16.552053 0 15.677995 0 0 13.598168 305.0874@3.1459906 0 0 14.592631 0 0 0 0 0 0 129.0423@8.670945 16.35073 0 0 0 0 15.902539 0 0 16.312582 246.9544@6.7979617 0 17.120115 16.925125 17.035303 15.814557 0 0 0 0 C15 H18 N2 O2 S null 3.8519862 16.603727 16.421194 12.629129 14.815683 12.517423 12.407533 0 0 0 749.1378@3.8079863 16.761292 16.033638 0 0 0 0 0 0 0 178.9097@7.1989574 13.416665 16.232271 0 16.219622 0 16.63146 0 0 0 204.0348@6.5189643 0 17.102581 0 17.846586 0 17.297686 0 0 0 1163.6486@6.5849643 15.274014 16.712393 0 15.990548 0 16.060528 0 0 13.86438 C3 H3 N3 O3 14.219925 14.961178 13.331337 0 0 0 0 0 13.578491 368.0765@4.438982 16.075918 0 13.0317 16.26215 0 0 0 0 0 2642.0608@3.0899918 0 0 0 0 0 0 0 0 0 2636.0771@3.2849925 0 0 0 0 0 0 0 0 0 458.2333@1.1029994 15.597151 0 0 0 0 0 0 0 0 1372.5375@3.3239877 0 17.176874 0 16.399462 0 0 0 0 0 358.0215@1.0999991 13.221739 14.779258 13.685186 13.162077 15.288144 14.423445 16.077547 0 14.308978 2774.5725@3.3359897 0 0 0 0 0 0 0 0 0 214.8865@3.0339909 0 0 0 0 0 0 0 0 0 255.9225@7.6729503 0 0 16.615356 16.410053 0 13.70109 0 0 0 308.1194@6.2799664 0 0 19.148869 18.708336 19.435953 0 0 0 0 463.189@6.2289715 15.447341 16.55246 0 0 0 15.980965 0 0 16.242989 230.1411@6.7759624 0 17.065079 0 19.102827 0 0 0 0 0 350.0672@8.8549385 15.748323 0 0 16.40083 0 0 0 0 0 null 1.6389973 0 0 14.886935 14.265029 0 0 0 0 0 C26 H17 N16 O10 13.818682 17.184856 15.667057 18.071316 17.737413 14.151016 0 0 0 C12 H11 N8 O 0 0 14.525459 0 0 0 0 0 0 434.9839@4.4739814 0 16.858637 0 15.452885 0 13.79096 0 0 0 2154.0522@3.2959917 0 0 0 0 0 0 0 0 0 C7 H9 N O9 16.896357 17.25489 15.083895 15.728399 14.578256 0 0 0 0 150.0525@2.806992 0 0 0 0 0 0 17.70841 0 0 C22 H14 N5 O6 0 0 15.2521105 14.137231 16.377533 0 0 0 0 508.0646@6.8149614 0 14.458151 16.41323 15.487494 12.517423 0 0 0 0 333.054@2.0506625 0 15.481295 0 0 0 0 0 0 0 475.0275@6.8049626 0 15.85348 13.719603 16.584785 0 0 0 0 0 116.0109@5.8829703 0 0 0 0 0 0 16.00856 0 0 1330.2465@3.341989 0 17.422565 0 17.149885 0 0 0 0 0 205.0606@1.6129974 13.766529 15.151096 0 0 0 16.663239 0 0 0 224.9072@2.9739912 0 0 0 0 16.448664 0 15.615485 0 0 C6 H11 N7 O3 15.238031 16.671457 14.172427 14.446372 13.840188 15.571308 0 0 0 395.2011@6.2359667 14.463844 16.506586 0 13.945353 0 16.477205 0 0 15.285619 180.8893@7.593953 15.480538 16.794682 17.88355 18.350306 17.536041 17.111124 0 0 15.3581705 7?,12?-Dihydroxy-5?-cholan-24-oic Acid 14.739728 13.6581 14.3899 12.559137 15.468274 0 0 0 0 1124.5935@6.626963 17.314016 15.931937 0 15.674441 0 15.912748 0 0 15.160265 465.1008@7.1159596 16.525063 15.159872 0 14.214244 0 0 0 0 0 150.0179@1.0439992 14.084641 0 15.553868 0 19.226582 15.696533 17.95072 0 15.077065 485.106@7.2869573 0 16.668373 0 16.696642 0 16.288307 0 0 0 290.1086@7.461956 15.128759 16.225754 13.747459 15.731637 0 0 0 0 0 299.1206@6.9999638 0 0 0 0 0 0 0 0 0 323.1565@9.877934 13.1216955 14.6402445 0 13.16632 0 15.39831 0 0 16.802187 C33 H19 N10 O10 13.358239 16.960861 15.455937 17.848726 17.530094 13.795633 0 0 0 1051.689@3.320989 17.056076 16.969027 0 16.715279 0 16.977505 0 0 16.909296 352.109@6.4779654 0 11.517669 0 0 0 0 0 0 0 583.1058@3.7439868 17.214102 16.500904 0 0 0 12.527233 0 0 0 1885.0455@3.2249901 0 0 0 0 0 0 0 0 0 376.1457@9.987932 13.37694 16.403194 0 0 0 0 0 0 0 222.0186@3.4389882 16.188087 16.66019 0 14.013846 0 13.106727 0 0 0 > limit null 1.5479981 16.516039 16.700493 0 15.447859 0 15.852846 0 0 0 324.1142@4.189984 16.721819 15.21071 0 14.513235 0 0 0 0 0 C5 H6 N4 O4 16.32643 0 14.969566 16.087318 14.412702 16.473389 0 0 0 334.0297@6.23896 15.090402 0 0 0 13.17742 0 0 0 14.716551 3,3-Dichloro-4,4-diaminodiphenyl ether 17.056564 16.95862 15.921144 16.52995 15.055791 16.770044 0 0 0 1401.5342@3.3369892 17.126411 17.107258 0 16.842216 0 17.033401 0 0 16.92126 251.038@6.537962 16.355902 0 0 0 0 0 0 0 16.590149 202.0332@1.474998 14.978174 14.225509 0 14.503081 0 15.319319 0 0 0 708.1898@6.0709677 16.563316 16.214243 12.454042 14.979514 11.823367 0 0 0 12.571041 222.0187@3.023991 0 0 0 0 13.754157 0 0 0 0 1682.0212@3.328989 17.684708 0 0 17.319786 0 0 0 0 17.486584 C19 H21 N13 O6 16.739147 16.090216 13.82466 16.449003 14.149588 12.2526655 0 0 0 668.199@5.265975 16.507702 12.629356 0 12.494856 0 0 0 0 0 202.9641@2.8009923 0 0 15.301675 0 14.839941 0 17.866077 0 0 432.0665@7.500954 16.738594 16.554588 12.360298 15.966618 0 12.109178 0 0 0 361.2466@5.375978 14.828335 12.222493 0 16.296127 0 0 0 0 13.588246 2794.082@3.2959917 0 0 0 0 0 0 0 0 0 159.9458@2.7849903 0 12.525276 16.162529 0 16.42029 13.334553 0 0 0 534.2626@6.230966 13.4288845 16.257185 0 12.63004 0 16.19075 0 0 14.736667 136.9017@2.914994 0 0 0 0 18.693314 0 0 0 0 198.9796@2.254995 16.996695 0 0 0 16.639524 0 0 0 0 1090.5955@6.5199704 17.16061 0 0 14.20671 0 13.423903 0 0 15.584169 840.3449@3.2959895 16.705969 16.646671 0 16.377888 0 16.618357 0 0 16.412668 667.2859@10.107932 16.852432 17.630081 0 17.777878 0 0 0 0 0 178.9187@3.0009906 0 0 0 0 16.28607 0 0 0 0 1400.0371@3.3169897 17.592676 17.561789 0 17.284128 0 17.525805 0 0 17.429193 191.053@5.9819665 15.588539 0 0 0 0 0 0 0 15.817634 199.961@2.5389938 0 0 15.017287 0 15.254291 0 0 0 0 369.1168@2.7179923 0 0 0 14.184411 0 14.020199 0 0 13.226111 203.9345@7.058441 0 15.246852 0 15.487432 0 15.218488 0 0 0 178.9183@3.7699869 18.94969 20.364098 0 0 0 20.29476 0 0 14.219925 1375.0333@3.341989 17.268185 17.188955 0 16.963902 0 15.725952 0 0 17.12028 132.0529@7.0629597 16.56812 17.85153 0 17.622952 14.133703 17.778385 0 0 0 1322.0306@3.3299894 16.944359 16.916697 0 16.73197 0 16.90221 0 0 16.7998 156.9642@3.678987 17.970554 17.774105 0 11.724088 18.511192 17.68516 0 0 0 399.969@1.1429988 14.495481 14.735238 0 13.797053 0 14.062973 0 0 16.256393 120.9146@7.642842 16.298044 0 0 0 0 17.409863 0 0 16.900785 197.8837@4.6539803 0 16.428656 0 0 0 17.85629 0 0 0 258.0615@3.7779872 0 0 0 0 0 0 0 0 17.11198 283.1262@6.386965:1 0 16.827888 13.453527 16.375736 0 0 0 0 0 242.0357@3.5939877 0 0 0 0 17.41271 0 0 0 0 420.1336@4.445981:1 0 0 14.487903 14.69588 15.173522 0 0 0 0 C8 H5 O8 S 16.728333 15.052059 0 17.927113 14.119994 0 0 0 0 C18 H37 Cl3 N4 S 0 12.600842 13.637644 13.378024 15.75877 0 0 0 0 838.3475@3.2889903 16.760239 16.682583 0 16.413067 0 16.701347 0 0 16.59552 105.0433@7.1319585 13.072969 16.546442 0 14.167261 0 0 0 0 13.036517 219.1106@2.4369943 16.200401 0 13.680909 15.093583 13.336925 15.912912 12.434106 0 0 261.0606@3.1559904 0 0 13.191368 0 16.403429 0 0 0 0 74.0395@1.8359983 16.059576 16.546638 14.698487 0 0 0 0 0 0 432.9854@4.425982 0 16.854029 0 15.594762 0 13.728665 0 0 0 326.1328@7.1409583 14.6530695 18.308334 0 14.420815 0 18.320932 0 0 15.183984 723.1923@3.8229861 16.574299 15.543636 0 14.187739 0 0 0 0 0 2830.071@3.3339896 0 0 0 0 0 0 0 0 0 374.0302@7.1779566 11.941782 16.526745 0 15.971454 0 15.936017 0 0 12.474974 > limit null 4.452982 13.311891 14.447083 0 16.47464 14.056045 0 0 0 0 2690.0747@3.3369915 0 0 0 0 0 0 0 0 0 2764.098@3.3369915 0 0 0 0 0 0 0 0 0 2103.0515@3.320992 0 0 0 0 0 0 0 0 0 2372.056@3.253991 0 0 0 0 0 0 0 0 0 334.0017@3.1529918 0 0 0 0 15.9936905 0 0 0 0 821.8986@5.7069716 15.929143 0 0 0 0 0 0 0 16.170023 686.2086@6.3109655 15.706604 16.277706 0 15.305883 0 12.610103 0 0 0 169.0348@7.428956 0 0 16.509558 0 15.448375 0 0 0 0 548.0077@1.0799991 15.148317 16.026674 11.9008665 15.221624 12.803727 15.493135 13.0844755 0 16.506308 1890.04@2.5859957 0 0 0 0 0 0 0 0 0 211.9382@6.48997 0 0 0 0 0 0 0 0 0 190.0086@2.1929955 0 16.377092 0 16.727057 0 0 0 0 0 C7 H3 N3 O7 16.351007 16.293974 15.054562 16.09939 14.566946 16.604887 0 0 0 750.119@6.7949624 14.609525 15.6807165 11.946175 16.32878 0 0 0 0 0 445.1182@7.119958 15.673281 16.3211 0 15.796901 0 0 0 0 0 C14 H N S2 0 17.120115 16.914759 16.607258 15.818208 0 15.224981 0 0 161.9484@7.619951 0 0 0 0 0 0 0 0 0 306.9278@3.9969852 0 0 0 0 0 14.610505 0 0 0 276.0804@2.873991 0 16.210007 0 0 0 0 0 0 0 2687.0842@3.3059914 0 0 0 0 0 0 0 0 0 C9 H18 O9 0 0 21.459494 0 0 0 0 0 0 232.9382@5.9809704 14.104107 0 16.769037 0 0 0 0 0 14.387613 224.907@4.5289807 0 0 0 15.305171 0 0 0 0 0 236.9252@2.9939911 0 0 0 0 15.315893 0 17.6941 0 0 289.9161@4.66098 0 0 0 16.357931 0 0 0 0 0 161.9423@2.5779932 0 0 0 0 0 0 16.186386 0 0 133.9066@2.5959947 0 0 0 0 0 0 15.916742 0 0 262.0509@0.7389996 0 15.31221 16.126846 0 0 13.5173 15.3103285 0 0 436.0195@1.0969983 14.774117 16.06137 13.76124 15.662667 15.447987 0 16.188917 0 16.390085 2747.564@3.341992 0 0 0 0 0 0 0 0 0 164.9037@7.686954 17.171206 0 0 0 0 17.50294 0 0 16.73312 294.1832@1.7279971 0 0 0 15.049083 0 0 0 0 0 320.992@2.7929926 0 0 0 0 17.320862 0 17.881802 0 0 205.0614@3.519988 0 0 0 17.160866 0 0 0 0 0 C22 H23 O7 0 11.938109 11.328114 0 12.83111 0 0 0 0 531.1764@6.2299724 15.388119 15.749241 0 0 0 15.069743 0 0 16.14802 2770.0698@3.273992 0 0 0 0 0 0 0 0 0 318.8343@7.675959 0 0 0 0 0 15.772753 0 0 0 303.0554@6.560965 0 16.180706 0 16.134266 13.248965 16.44103 0 0 0 1046.2582@6.7909627 13.528454 15.908581 12.857982 16.108156 0 0 0 0 0 C32 H28 N9 O8 S 15.417094 15.827343 0 16.045631 13.426003 0 0 0 0 C5 H11 N4 O2 S 16.479322 16.195103 12.856814 14.997046 0 13.9335985 0 0 11.964703 145.9854@2.202995 0 0 0 0 17.06231 0 0 0 0 393.1356@3.8629854 0 0 0 0 0 0 0 0 0 1054.3514@3.340989 16.908417 16.835348 0 16.550312 0 0 0 0 16.723715 1054.8756@3.350989 17.20891 0 0 16.580126 0 0 0 0 0 234.0991@3.8579862 0 0 15.407534 0 15.509961 0 0 0 0 2159.6611@5.6949806 0 0 0 0 0 0 0 0 0 C6 H4 N3 O5 16.453382 16.388186 15.133343 13.752485 11.52552 0 0 0 0 294.1831@2.5579937 0 0 0 0 0 0 15.391948 0 0 1886.0458@3.3039918 0 0 0 0 0 0 0 0 0 188.9482@7.078959 0 0 0 0 14.542789 0 0 0 0 668.1979@7.0129604 17.326727 16.60306 0 16.160246 0 0 0 0 0 C14 H13 N4 O4 S 15.962219 15.3588915 14.365706 0 14.704985 0 0 0 0 C11 H6 N5 O4 S 16.081484 16.107544 15.171059 0 0 0 0 0 0 2775.5747@3.3239925 0 0 0 0 0 0 0 0 0 149.0503@6.0789676 14.564685 0 0 0 0 20.9739 0 0 0 1053.6873@3.306989 17.266558 17.101093 0 16.827654 0 17.129856 0 0 17.022942 173.9642@6.546964 0 0 17.114971 15.402145 16.085367 0 16.05816 0 0 541.9519@3.8719864 0 0 0 15.35018 0 0 0 0 0 90.9779@2.2599947 0 0 0 0 17.776285 0 0 0 11.906138 1002.5452@6.232967 16.403011 16.370586 0 15.378803 0 15.728957 0 0 14.990503 175.0309@1.9929957 0 16.579832 0 0 15.501402 0 0 0 0 265.0795@6.9159613 0 14.762122 0 0 0 15.497946 0 0 0 1178.6497@6.653963 17.304707 0 0 11.925925 0 11.480286 0 0 15.614767 335.008@2.8009927 0 0 0 0 15.361533 0 16.033337 0 0 85.0189@2.7949915 0 0 15.3304615 0 15.939648 0 16.075417 0 0 86.0387@2.7862148 0 0 18.039915 0 18.14946 0 17.995855 0 0 C4 H4 N3 O4 17.851536 15.054477 14.663391 15.822222 14.035658 15.186579 0 0 0 992.5156@6.242966 15.151333 15.603336 0 15.09869 0 16.197966 0 0 14.023234 308.1558@8.820943 16.534714 0 0 0 0 15.946631 0 0 15.022151 273.8901@6.3519673 0 0 0 13.190596 0 0 0 0 0 496.0704@1.0749991 0 13.748404 0 12.24585 14.918537 13.913263 16.134165 0 13.817384 2586.0674@3.0119913 0 0 0 0 0 0 0 0 0 265.9347@7.1949587 0 14.713387 0 14.4166 0 16.049955 0 0 0 236.9603@7.690954 0 0 15.962919 0 15.6345 0 0 0 0 1888.5393@3.3089917 0 0 0 0 0 0 0 0 0 2109.0378@3.3359897 0 0 0 0 0 0 0 0 0 > limit null 6.808961 15.988041 15.117602 14.589358 14.087214 13.273212 0 0 0 0 145.9685@3.3119903 0 0 0 0 16.857653 0 0 0 0 300.1769@8.824943 15.734339 13.216443 0 15.215875 0 16.193275 0 0 0 C23 H14 N6 O17 14.8703165 15.87443 14.812127 16.230227 0 0 0 0 0 973.2729@4.4559817 15.810094 13.729408 0 12.527233 0 0 0 0 0 249.9294@3.024991 0 0 0 0 14.285546 0 17.682508 0 0 2798.0796@3.3289914 0 0 0 0 0 0 0 0 0 161.9422@3.0479908 0 0 0 0 16.874058 0 0 0 0 324.0008@4.577981 0 0 0 15.714487 0 0 0 0 0 319.0232@6.5579643 16.096653 14.516808 13.140989 0 12.695446 14.379919 0 0 16.15365 256.8306@2.0969956 0 13.124282 0 0 0 0 0 0 12.217654 C10 H18 O8 14.932631 16.203844 0 0 0 13.855647 0 0 0 149.9558@7.2009587 16.046335 14.755827 0 14.198369 0 15.847914 0 0 16.101564 426.0711@3.7099876 15.686063 16.024078 0 0 0 17.098627 0 0 15.531443 118.0074@2.2819948 0 0 0 0 17.462782 0 15.907524 0 0 214.0224@2.7849925 0 0 0 0 17.217731 0 17.433739 0 0 C35 H36 N3 O11 S 0 0 13.608024 14.655587 15.495949 0 0 0 0 471.0912@3.6719873 12.663336 15.518838 0 0 0 14.885506 0 0 14.225282 1675.0332@3.3369913 18.525627 18.383135 0 0 0 0 0 0 17.399828 4-Phospho-N-pantothenoylcysteine 16.010157 14.080151 12.65262 13.5832 0 0 0 0 0 287.9189@5.502972 20.01993 18.199568 0 0 0 0 0 0 0 203.9353@5.759971 15.735556 14.2697115 13.890454 0 0 15.154581 0 0 15.892329 408.2436@8.825938 16.012756 16.617683 0 15.768753 0 0 0 0 0 839.6793@3.3319898 17.010954 16.831951 0 16.51933 0 16.855612 0 0 16.787481 298.0871@3.7349868 17.287458 17.541452 0 16.438532 0 15.978264 0 0 0 260.0469@3.15499 0 0 0 0 16.512972 0 0 0 0 483.1834@2.3889945 0 0 13.641035 13.67871 15.172466 0 0 0 0 602.2501@6.228967 14.060104 15.892447 0 0 0 15.330566 0 0 15.273831 281.0593@4.094984 15.420651 13.707358 0 14.142825 0 16.129303 0 0 0 253.0294@3.1569917 0 0 0 0 15.634385 0 0 0 0 250.1198@1.1169983 0 0 0 0 0 0 0 0 0 231.0705@6.4959683 0 15.595635 0 17.822607 0 13.5741205 0 0 0 284.0032@1.103999 12.048487 13.37992 12.952742 0 14.93581 12.288001 15.4937 0 13.16475 > limit null 4.446983 15.46751 15.545657 0 16.030645 13.655531 0 0 0 0 C13 H O8 15.912281 15.861572 14.588715 0 0 0 0 0 0 297.1066@1.8889967 16.283033 16.05888 0 14.965559 0 15.834817 0 0 0 958.5189@6.2199664 16.174984 16.62318 0 15.77489 0 16.273449 0 0 15.093913 265.0796@2.7869923 0 0 16.77359 0 16.810534 0 17.31228 0 0 2820.583@3.3299913 0 0 0 0 0 0 0 0 0 2341.562@3.3299913 0 0 0 0 0 0 0 0 0 2367.065@3.2819927 0 0 0 0 0 0 0 0 0 195.9121@5.9549704 0 0 0 0 16.367807 0 16.706306 0 0 212.9487@1.6429976 17.14018 17.578548 15.070707 15.950419 0 13.244363 0 0 13.505067 203.9356@2.2369938 0 0 0 0 0 0 0 0 0 804.3215@9.958932 15.655838 16.323301 0 16.362646 0 0 0 0 0 360.0033@1.117999 13.210824 14.479086 13.538916 0 15.173756 0 15.831554 0 14.335809 2689.5723@3.2909935 0 0 0 0 0 0 0 0 0 152.0081@1.6309975 0 0 0 14.106808 0 0 0 0 0 246.1187@7.469959 15.203882 16.084913 12.950738 15.359853 0 13.863315 0 0 0 274.9861@2.7559924 0 0 16.077587 0 15.6821995 0 16.277615 0 0 null 3.5149887 0 0 13.817984 16.601452 0 17.709017 0 0 0 419.1153@6.799963 0 16.026005 13.564507 16.09867 0 0 0 0 0 556.1638@2.7109928 0 0 0 0 14.587251 0 0 0 0 205.0633@2.5939937 0 0 0 15.003255 0 14.679646 16.578741 0 14.649537 481.1525@7.4859543 0 15.838908 0 16.06609 0 0 0 0 0 289.9931@3.4649882 0 0 17.316944 0 16.745556 0 0 0 0 1212.6444@6.808962 16.226507 16.183249 11.588246 15.199059 11.960364 16.15926 0 0 14.553928 771.1828@3.8549867 14.966145 0 0 15.677774 0 0 0 0 0 226.0704@5.6249723 15.85026 0 0 0 0 14.065668 0 0 0 130.9434@7.190954 0 0 0 15.702985 0 0 0 0 0 1893.5294@3.3669899 0 0 0 0 0 0 0 0 0 214.8865@3.26099 0 0 0 0 13.958099 0 0 0 0 2216.0437@3.2959917 0 0 0 0 0 0 0 0 0 695.01@3.3219893 16.92986 16.78232 0 16.426231 0 16.8242 0 0 16.622595 1019.2796@3.8269863 16.283287 14.697293 0 0 0 0 0 0 0 694.3504@3.3339891 17.424757 17.351923 0 16.557463 0 17.363132 0 0 17.171303 957.8598@5.7249713 15.512031 0 0 0 0 11.598052 0 0 15.840901 289.9163@8.036951 0 0 0 16.058647 0 0 0 0 0 845.219@3.8039858 16.503452 14.901386 0 0 0 0 0 0 0 310.1185@6.0699687 15.580376 0 0 15.215116 0 0 0 0 0 2295.6318@5.69997 0 0 0 0 0 0 0 0 0 493.1517@6.575965 14.37565 15.36369 0 15.917302 0 0 0 0 0 > limit null 3.433989 0 12.152602 0 15.497478 14.012712 11.96145 0 0 0 502.1265@3.8429868 0 0 0 15.64112 0 0 0 0 0 324.0008@3.6569874 0 14.05401 14.983573 0 11.47978 0 13.459944 0 0 334.099@7.4689565 19.268866 19.958189 17.05123 19.376198 15.675268 15.658016 0 0 0 2369.061@3.080992 0 0 0 0 0 0 0 0 0 1185.0298@3.336991 16.673115 16.658155 0 0 0 0 0 0 0 1186.5267@3.2379904 0 0 0 0 0 0 0 0 0 169.0323@6.7839613 0 13.375582 0 0 0 16.475147 0 0 0 403.0531@2.0119963 0 0 0 15.727149 0 14.832049 0 0 15.690625 C15 H9 N10 O7 S 16.153492 16.178646 13.804534 15.108769 13.230921 15.671762 0 0 0 2770.56@3.3409917 0 0 0 0 0 0 0 0 0 1124.5944@6.7559614 16.918293 15.52943 0 13.151175 0 14.440999 0 0 15.149073 237.0689@3.8069856 12.803122 13.080651 0 0 0 0 0 0 0 C4 H4 N6 O4 0 0 15.456996 0 16.338877 14.250224 0 0 0 374.0693@3.0629911 0 0 18.146952 0 0 0 0 0 0 1092.7747@3.3289893 16.509497 16.623552 0 16.338997 0 16.47975 0 0 16.42218 C14 H13 N7 O13 15.783792 15.799509 12.3744955 0 0 0 0 0 0 > limit null 4.4469814 :0 15.914805 16.055304 11.362492 15.820627 15.338597 0 0 0 0 2665.625@3.2769914 0 0 0 0 0 0 0 0 0 438.2365@1.1049987 15.751152 13.773861 0 0 0 13.357002 0 0 15.118941 328.1481@6.6879635 0 0 0 0 0 0 0 0 0 168.9588@2.7659924 0 0 15.30403 0 15.220869 0 15.834569 0 0 642.2204@3.8479857 15.834348 15.089616 0 14.459367 0 0 0 0 0 158.0182@6.1479673 15.852774 17.824337 0 15.47782 0 16.50716 0 0 0 C10 H2 O2 S2 14.8045845 15.483722 15.1506605 0 0 0 0 0 0 C13 H10 N4 O14 15.85968 15.866772 13.9992075 15.0909395 13.23721 15.9339905 0 0 0 852.2649@3.2989893 16.199673 16.138632 0 15.623767 0 16.048082 0 0 16.053883 515.132@6.585965 14.250891 15.079402 0 15.74465 0 0 0 0 0 2697.0664@3.3409917 0 0 0 0 0 0 0 0 0 2162.039@3.3609917 0 0 0 0 0 0 0 0 0 312.1757@3.7109873 15.885768 15.565727 0 0 0 15.114677 0 0 15.637756 > limit null 6.7929645 13.600262 15.704309 13.732062 15.643264 11.720244 0 0 0 0 1944.0419@3.3169916 0 0 0 0 0 0 0 0 0 504.0691@1.0869989 0 14.157742 14.373612 13.998502 15.214016 0 16.032713 0 13.619304 BMPN-benzoic acid 15.816833 15.582643 0 14.180531 11.779719 0 0 0 0 758.1696@3.8199859 17.761889 16.71309 0 15.660441 0 0 0 0 0 C14 H12 N O18 14.488216 16.501791 0 15.164317 12.71016 13.638661 0 0 0 236.0153@2.1799955 17.436491 0 0 0 17.454958 0 15.907524 0 0 C9 H16 N5 O8 0 0 13.832594 0 13.094243 0 0 0 0 253.9494@2.5389938 0 0 0 13.797155 16.409937 14.647628 15.85248 0 14.993823 1893.0348@2.599994 0 0 0 0 0 0 0 0 0 2-Deoxyuridine 15.032046 14.609295 0 15.666418 13.996915 15.404277 0 0 0 483.995@3.8249862 0 0 0 15.817233 0 0 0 0 0 C7 H O7 S 17.775463 18.404032 0 18.155653 14.930229 17.626373 0 0 0 203.9356@2.7799904 0 0 16.966854 0 0 0 0 0 0 1230.5146@9.971934 15.063101 16.554634 0 16.138351 0 0 0 0 0 1066.2736@3.3119888 16.268724 0 0 0 0 0 0 0 0 280.9901@2.79899 0 0 0 0 0 0 0 0 0 673.3239@6.228967 12.3126 15.942858 0 11.771901 0 15.888647 0 0 13.811875 2751.0664@3.3389926 0 0 0 0 0 0 0 0 0 262.0442@3.6259875 15.802845 16.254585 0 0 0 15.721499 0 0 15.312316 376.1456@9.380938 15.364135 14.929305 0 0 0 15.559467 0 0 0 262.051@0.9429993 0 15.048572 15.510919 0 0 13.742941 15.2824 0 0 > limit null 6.799963 14.984107 15.777948 14.389093 15.567005 12.575303 0 0 0 0 357.0302@1.6289973 15.671514 15.801304 12.976922 0 0 0 0 0 0 null 3.5069883 0 0 15.596073 17.464323 14.248224 18.465048 0 0 0 115.0632@6.3819675 14.831901 17.838398 0 17.066153 0 0 0 0 0 331.9269@2.5199935 0 0 15.6826935 0 13.327973 0 15.4834385 0 0 164.9042@7.199958 14.6738615 13.954378 0 13.164907 0 15.259854 0 0 14.636285 209.997@2.0439956 15.400979 0 14.952515 0 16.363947 0 14.615573 0 0 741.3112@6.224967 13.402612 15.902563 0 0 0 15.359681 0 0 14.73455 2048.0486@3.3429885 0 0 0 0 0 0 0 0 0 705.1314@4.4499817 13.67926 0 0 14.964341 0 0 0 0 0 308.9912@3.15799 0 0 13.433064 0 15.673006 0 0 0 0 96.0223@2.7869923 0 0 16.988352 0 16.926237 0 16.83978 0 0 553.096@3.8859859 15.392955 13.922491 0 14.67513 0 0 0 0 0 2849.0818@3.3249915 0 0 0 0 0 0 0 0 0 442.0791@6.904961 0 0 0 11.463013 0 0 0 0 0 200.9489@2.0299957 0 14.255029 15.139512 0 12.017157 0 15.1527195 0 15.96154 155.9544@6.6609626 0 0 0 0 11.532355 0 0 0 0 392.0545@3.8459857 14.804736 14.975222 12.3958025 15.481295 0 0 0 0 0 424.0375@4.460981 15.276415 16.253922 0 14.425151 0 14.669826 0 0 0 C15 H4 N2 O3 S2 16.011642 15.994553 13.745044 15.287964 12.996826 15.735926 0 0 0 442.0792@6.328966 0 0 16.075876 0 15.7921295 0 0 0 0 2853.5833@3.0569916 0 0 0 0 0 0 0 0 0 298.0472@7.6099544 16.145275 16.10734 0 15.748349 0 0 0 0 0 102.08@7.0489635 14.546171 15.592223 0 15.623395 0 15.891356 0 0 15.250706 2858.0652@3.3409917 0 0 0 0 0 0 0 0 0 1168.6191@6.7709618 15.58505 13.323899 0 13.761551 12.004923 16.165771 0 0 15.03239 175.0837@6.3839684 14.973967 17.881931 0 16.665377 0 14.196986 0 0 0 218.9824@6.6439714 0 0 0 0 0 0 0 0 0 131.9913@7.1749554 15.812253 0 0 15.320907 0 16.388538 0 0 0 > limit null 4.448982 :1 14.9516945 15.00637 0 15.644842 14.013323 0 0 0 0 303.1082@9.020946 15.300245 15.800673 12.950557 13.860408 0 14.155688 0 0 0 1119.6224@6.527964 13.934981 15.645658 0 15.432541 0 15.263452 0 0 12.273504 1677.0283@2.6528819 0 0 0 0 0 0 0 0 0 C17 H16 N6 O14 S 15.84784 12.717247 14.52943 13.718105 14.646559 12.172739 0 0 0 980.2765@3.8599856 15.745123 13.536005 0 14.90994 0 0 0 0 0 C27 H5 N7 O S 14.692671 14.717998 0 15.689917 12.2425785 0 0 0 0 229.9736@7.2099586 16.533085 15.556805 0 15.185107 0 15.529522 0 0 0 326.191@3.7019877 14.519206 14.754679 0 0 0 16.13246 0 0 15.592458 1012.2728@3.2989893 0 16.542927 0 16.203348 0 0 0 0 16.2918 2368.061@3.2889924 0 0 0 0 0 0 0 0 0 270.0946@6.5019646 0 14.842498 0 0 0 12.923884 0 0 0 1424.0421@3.3069897 0 0 0 0 0 0 0 0 0 130.0628@2.3499944 0 0 14.500717 0 16.055792 0 0 0 0 1168.6187@6.808962 15.95265 15.154462 11.942148 13.876038 12.004923 16.165771 0 0 15.03239 175.9611@6.2129693 0 0 0 0 0 0 0 0 0 217.9486@7.203958 14.345821 0 0 0 0 14.856182 0 0 13.7549925 1090.5955@6.513969 17.16061 15.318367 0 14.20671 0 13.423903 0 0 15.584169 472.088@3.8549862 0 0 0 17.51666 13.163493 0 0 0 13.665114 167.9896@2.3249946 15.674468 0 0 0 0 0 0 0 0 263.1422@8.561949 19.217226 17.600239 0 15.459496 0 0 0 0 0 C6 H15 N4 O6 null 6.3799663 :2 17.639008 20.533812 15.692915 19.379953 14.735186 16.22189 0 0 0 294.057@2.7719922 0 0 15.273577 0 15.331757 0 15.795126 0 0 279.9884@7.6419544 15.365434 0 0 0 0 0 0 0 14.142028 C15 H16 N10 O9 S 13.141947 13.948276 14.681514 0 15.733598 0 0 0 0 C15 H7 N5 15.606984 0 0 15.351215 12.103616 0 0 0 0 294.0397@3.3949888 15.370176 15.705039 0 13.64847 0 12.178976 0 0 0 931.8478@5.6869693 15.465343 14.889932 0 14.407932 0 14.873684 0 0 15.765028 1676.5271@3.3059897 0 0 0 0 0 0 0 0 0 539.955@3.837986 0 0 0 15.132138 0 0 0 0 0 174.9933@6.5599637 0 0 0 15.767149 0 15.282726 0 0 0 1079.5232@3.3289912 0 17.08571 0 0 0 17.089367 0 0 17.008364 1328.2386@3.311989 15.773345 15.557464 0 15.558511 0 15.59409 0 0 15.526561 1305.2852@3.3219893 16.331861 16.244623 0 16.129847 0 16.410036 0 0 15.943133 108.0425@2.789992 0 0 17.253662 0 17.281368 0 17.057844 0 0 1017.6859@3.3319898 15.9229555 15.931199 0 15.668995 0 15.955196 0 0 15.679727 426.0721@2.7889924 0 0 15.67659 0 16.32708 0 16.029825 0 0 261.8796@7.6269574 16.1546 0 15.698488 0 0 0 0 0 15.24585 181.9875@1.7739966 15.9924965 0 0 16.079838 0 0 0 0 0 391.125@7.1959558 0 15.633648 0 14.435214 0 0 0 0 0 > limit null 6.8069615 15.688797 14.059768 14.393257 14.203118 13.954378 0 0 0 0 1186.0258@3.0979905 0 0 0 0 0 0 0 0 0 977.2706@4.4509816 13.3841095 0 0 15.968038 0 0 0 0 0 195.9124@7.108959 0 16.409473 0 0 15.100456 13.210367 16.687143 0 0 144.0415@8.581945 0 0 0 0 0 16.700235 0 0 17.783274 466.0894@3.1559904 0 0 0 0 14.281423 0 0 0 0 222.9097@2.5869932 0 0 0 0 0 0 16.56202 0 0 1885.5449@3.3299897 0 0 0 0 0 0 0 0 0 695.6758@3.30399 16.655027 16.595068 0 16.454702 0 16.547632 0 0 16.52111 1267.0345@3.3009894 0 0 0 0 0 0 0 0 16.716833 C9 H9 N O3 15.335286 14.683927 13.087297 14.732591 15.076733 14.587425 0 0 0 444.0934@6.232967 15.286666 15.186888 0 13.445662 0 0 0 0 0 1161.8066@5.6969795 15.320342 0 0 0 0 14.060443 0 0 15.786628 2797.0808@3.080992 0 0 0 0 0 0 0 0 0 2776.067@3.320992 0 0 0 0 0 0 0 0 0 2611.5713@3.272993 0 0 0 0 0 0 0 0 0 376.1071@5.6439724 14.954378 15.152443 0 14.546593 0 0 0 0 0 138.0314@1.1970006 0 0 0 0 0 0 0 0 0 C12 H8 N O8 S 15.629471 15.551348 14.918817 14.062299 0 0 0 0 0 537.1142@6.6319637 13.613904 0 0 0 13.373001 0 0 0 0 337.1095@1.6359977 16.430223 16.474941 0 0 0 0 0 0 0 1018.3524@3.3059893 16.198406 16.083895 0 15.804761 0 16.070017 0 0 15.860771 657.8928@5.93097 0 16.254807 0 14.328675 0 15.542488 0 0 0 216.8835@3.7919862 0 0 14.85287 0 0 0 0 0 0 1373.0353@3.3429894 0 0 0 0 0 0 0 0 0 1256.6708@6.86596 14.84877 15.839992 0 13.977459 0 14.337691 0 0 11.725366 334.0295@5.9879675 16.88207 0 0 0 0 18.379564 0 0 17.024046 488.1218@3.9049852 0 0 0 0 14.898696 0 0 0 0 450.0501@4.4469824 16.26149 15.778591 0 15.648975 0 0 0 0 0 2027.5365@3.3589923 0 0 0 0 0 0 0 0 0 289.9936@3.7129862 14.213029 14.497664 0 0 0 0 0 0 0 2320.0503@3.3259926 0 0 0 0 0 0 0 0 0 473.9899@1.0939989 13.660665 14.941323 0 15.372967 0 14.461927 0 0 15.64611 317.9771@6.7949586 0 0 0 12.875173 0 12.143383 0 0 0 873.6836@3.3159897 16.061499 15.931638 0 15.599593 0 15.803324 0 0 15.817959 374.0924@6.234967 18.84465 17.377974 0 15.411676 0 14.708329 0 0 0 2133.5422@3.315993 0 0 0 0 0 0 0 0 0 1187.5266@3.3239906 16.407982 16.298134 0 0 0 16.305687 0 0 0 327.1178@7.2669554 0 0 0 0 0 0 0 0 15.354215 948.49@6.2339673 14.929767 15.476493 0 15.411544 0 16.492699 0 0 13.968216 1065.7743@3.3369892 16.791773 16.848244 0 16.538841 0 16.49162 0 0 16.556477 436.2513@8.535945 15.629583 15.769476 13.83012 16.130047 0 0 0 0 0 1212.6447@6.8069615 16.635761 16.588173 11.954559 13.827839 12.277869 16.559826 0 0 14.97446 1372.2865@3.353989 16.156578 16.003298 0 15.812177 0 15.979671 0 0 15.698569 1886.0457@2.4492338 0 0 0 0 0 0 0 0 0 932.8656@3.4039886 16.609005 13.622968 0 16.09414 0 17.163837 0 0 17.482792 891.2239@3.7669866 16.174692 14.980854 0 0 0 0 0 0 0 1416.2662@3.3599894 16.693419 16.453367 0 16.399479 0 16.578756 0 0 0 1679.518@3.3369915 0 0 0 0 0 0 0 0 0 310.9884@3.15499 0 0 13.068611 0 0 0 0 0 0 166.0031@2.0789957 0 0 0 0 0 0 16.32899 0 0 168.9599@3.6679878 12.755305 13.15861 0 13.023062 0 17.4543 0 0 16.018702 1320.4308@3.3359892 16.33223 16.16828 0 15.989993 0 16.155373 0 0 15.802945 150.0344@1.9209964 15.348071 15.4388895 14.163807 15.870461 0 15.884004 0 0 15.655139 949.0138@3.353989 16.165691 16.159515 0 15.937213 0 16.072405 0 0 15.995258 655.3732@8.572943 12.108198 15.416599 0 14.886125 0 14.221965 0 0 12.919049 2665.061@3.3459916 0 0 0 0 0 0 0 0 0 1672.0391@3.2999923 0 0 0 0 0 16.230621 0 0 0 326.1918@2.794992 0 0 13.874598 0 14.832692 0 14.651725 0 0 2752.0632@3.341992 0 0 0 0 0 0 0 0 0 486.0139@3.7069888 0 0 0 0 0 0 0 0 15.555608 1050.3597@3.3169897 15.604148 15.9607935 0 15.561885 0 15.825705 0 0 15.67085 250.933@4.1439834 0 11.865734 0 17.030819 0 0 0 0 0 C15 H10 N6 O10 15.217124 15.373307 13.002463 0 0 0 0 0 0 812.3852@6.2299657 0 15.549032 0 0 0 15.59009 0 0 13.0869665 436.0517@6.082969 0 11.643856 0 15.488216 0 0 0 0 0 583.1199@6.585965 13.954378 14.564329 0 15.2946205 0 0 0 0 0 1080.5673@6.519965 15.62893 15.727575 0 15.312813 0 15.525031 0 0 14.579845 265.0794@8.53202 13.504696 15.892922 0 0 0 16.222607 0 0 0 1015.69@3.2969892 15.937558 15.636482 0 15.496542 0 15.669771 0 0 15.233619 1347.7804@3.3259902 0 0 0 0 0 0 0 0 16.193756 260.9693@1.729997 0 0 0 18.06124 0 18.129747 0 0 17.373808 481.2619@8.568946 12.948367 15.413462 0 14.549303 0 14.123313 0 0 12.946723 655.5341@2.9139924 0 0 0 0 0 0 0 0 0 179.0149@6.6389656 15.626422 0 14.424364 0 0 16.219566 0 0 15.96434 999.8354@5.694977 15.218563 14.247409 0 13.878051 0 0 0 0 15.490945 306.9265@2.7109928 12.241388 12.101976 17.789845 13.190596 17.477474 0 17.509737 0 13.322069 1417.0342@3.3299894 17.093521 16.952595 0 16.68892 0 0 0 0 16.78762 C13 H16 N2 O16 14.995458 15.118658 12.825157 14.809014 12.714246 15.537037 0 0 0 774.1961@4.4529824 0 0 13.071295 12.635038 15.300317 0 0 0 0 281.9993@1.2149986 12.422853 14.004484 13.267665 14.126946 14.977504 13.994088 15.4449835 0 13.967857 2806.069@3.3319917 0 0 0 0 0 0 0 0 0 2022.5436@3.2289934 0 0 0 0 0 0 0 0 0 455.0626@1.0929983 12.867278 14.963573 14.270441 15.631575 14.367893 14.587661 15.883241 0 14.459367 1080.5671@6.519965 14.546111 15.727575 0 15.312813 0 15.525031 0 0 14.579845 1163.6476@6.5769644 14.623767 16.078129 0 16.015654 0 15.409988 0 0 13.303353 265.079@7.163958 15.120562 12.259154 0 0 0 0 0 0 13.265176 1011.0317@3.6399877 0 0 0 0 16.572123 0 0 0 0 818.4551@8.865943 0 0 0 0 0 14.179053 0 0 15.598401 670.2371@6.2309666 14.156241 15.263857 0 0 0 14.46563 0 0 15.245294 651.9193@1.1179992 0 0 0 0 13.927685 17.145952 17.326183 0 0 1372.041@3.325989 16.237844 16.205793 0 15.89794 0 16.200516 0 0 16.022562 105.0432@7.1249614 0 16.546638 0 14.384851 0 0 0 0 0 439.0193@3.8269863 16.834705 16.45738 0 0 0 13.518161 0 0 0 1321.2612@3.2579894 0 16.238909 0 16.129404 0 0 0 0 0 412.0762@6.792963 12.416269 15.24027 0 15.330181 0 0 0 0 0 434.024@7.4939556 13.345129 15.249928 0 15.252333 0 0 0 0 0 432.0299@6.7939634 0 15.141029 0 15.287459 0 0 0 0 0 1702.5342@3.298992 0 0 0 0 0 0 0 0 0 470.1253@6.041972 14.760616 15.111911 0 0 0 0 0 0 15.078775 840.5105@3.24599 0 0 0 0 0 0 0 0 16.662209 698.2132@3.7349868 15.083729 14.30599 0 0 0 0 0 0 0 945.2667@3.0289905 0 0 0 0 0 0 0 0 0 > limit null 4.4439816 15.0684 15.309938 0 14.634414 14.582788 0 0 0 0 2130.5503@3.2919915 0 0 0 0 0 0 0 0 0 1402.3363@6.7919617 0 15.187198 0 15.429504 0 0 0 0 0 137.8985@7.615955 18.322725 17.846035 15.853017 16.179928 15.51459 17.219055 0 0 17.937563 1092.2743@3.3299894 16.638323 16.700657 0 16.413033 0 16.566246 0 0 16.432102 > limit null 4.4509816 14.658379 14.72675 0 15.118739 12.513973 0 0 0 0 1319.6318@3.340989 16.467861 16.438532 0 16.300175 0 16.551739 0 0 16.295105 299.9959@3.4199889 15.381745 15.582759 0 13.636284 0 0 0 0 0 2632.0757@3.278992 0 0 0 0 0 0 0 0 0 1046.5698@6.3439655 16.59718 15.735715 0 13.616089 0 13.20151 0 0 14.386603 384.0725@3.3949888 15.247185 15.374326 0 12.5610485 0 12.190751 0 0 0 343.2358@3.5229878 0 0 0 15.282256 0 0 0 0 0 2316.0579@3.3239915 0 0 0 0 0 0 0 0 0 714.029@6.421966 0 15.643292 0 15.644053 11.471676 0 0 0 0 403.0421@4.446982 15.773037 14.615055 0 13.869787 0 12.640019 0 0 0 2860.0684@3.341992 0 0 0 0 0 0 0 0 0 501.1178@6.678963 13.439571 14.642108 0 15.563524 0 0 0 0 0 948.5131@3.3159897 16.445177 16.215609 0 16.03701 0 16.464148 0 0 16.290415 2692.5686@3.326991 0 0 0 0 0 0 0 0 0 236.9255@3.7359865 18.274101 18.859083 0 15.702687 13.7997875 14.757494 0 0 15.25174 260.9694@3.421989 0 0 0 14.482807 0 0 0 0 0 327.9056@3.5729873 14.727495 14.94311 17.495285 0 17.19999 14.173366 0 0 14.068191 C33 H34 N8 O5 S2 null 6.070969 18.18005 18.582756 15.914175 18.293116 15.339676 14.894913 0 0 0 540.0696@1.6539972 15.183248 15.248594 0 0 0 0 0 0 0 732.3419@3.320989 15.635208 15.184177 0 15.171763 0 15.239488 0 0 14.904163 2768.0735@3.2989914 0 0 0 0 0 0 0 0 0 2771.5847@3.0669918 0 0 0 0 0 0 0 0 0 980.3549@3.3589895 16.168026 16.029114 0 0 0 15.896972 0 0 15.957691 2158.5432@3.3409917 0 0 0 0 0 0 0 0 0 641.3785@8.599946 12.553869 15.5524 0 14.301282 0 14.825207 0 0 13.057992 1009.2507@3.7999866 13.784123 14.342353 0 0 0 0 0 0 0 2091.6733@5.6939745 0 0 0 0 0 0 0 0 0 874.3493@3.3289893 16.228556 15.952287 0 15.830911 0 16.01794 0 0 15.974931 2227.6472@5.7019753 0 0 0 0 0 0 0 0 0 259.9836@7.2259583 17.033186 13.176173 0 0 14.486333 13.171802 0 0 16.94138 1106.0248@3.2539892 0 0 0 16.41518 0 0 0 0 16.62178 2743.5745@3.2789917 0 0 0 0 0 0 0 0 0 254.0058@2.0519958 0 0 0 16.952639 14.765699 0 0 0 16.764807 479.1342@6.672964 13.782078 14.842203 0 15.502055 0 0 0 0 0 244.0436@1.1379988 0 13.665447 12.599913 13.129605 14.094325 14.017157 15.336332 0 13.386132 1193.659@6.655961 12.977817 14.761239 0 15.047295 0 13.264883 0 0 0 1678.0286@2.5159934 0 0 0 0 0 0 0 0 0 322.0107@3.6369874 15.982214 16.407217 0 17.368584 0 15.9032 0 0 15.642841 838.3477@3.0259914 16.764664 0 0 0 0 0 0 0 0 698.18@3.867986 0 0 0 15.188743 0 0 0 0 0 214.0218@0.8509995 13.541823 14.952332 12.96398 11.950556 14.169298 13.482808 0 0 12.921655 2636.5508@3.291988 0 0 0 0 0 0 0 0 0 2157.5469@3.2949924 0 0 0 0 0 0 0 0 0 472.0877@2.5779932 0 0 0 0 0 0 14.163257 0 0 205.95@2.015996 0 0 0 16.325623 16.327833 0 16.263819 0 16.248707 C3 H6 N6 O S2 15.201128 15.221171 12.758224 13.796749 12.83111 14.714406 0 0 0 1017.0202@3.3369892 16.4075 16.21263 0 15.870388 0 16.196083 0 0 16.173073 1104.0293@3.3289897 0 0 0 0 0 0 0 0 0 697.6724@3.2829895 0 15.617294 0 15.501962 0 15.789355 0 0 15.308553 C31 H20 N16 O5 16.457108 16.907982 12.812578 17.129242 14.5604515 11.743994 0 0 0 754.1382@4.4599805 0 15.34596 0 0 0 0 0 0 0 299.1213@7.1539564 14.451211 0 0 0 0 0 0 0 14.887982 2633.0754@3.3169897 0 0 0 0 0 0 0 0 0 875.0137@3.320989 16.142506 16.057505 0 15.809944 0 16.098566 0 0 15.817159 384.0727@2.7069929 15.260516 15.016591 0 0 0 13.706172 0 0 0 435.9921@4.467982 15.729169 14.2968445 0 15.094778 0 0 0 0 0 97.9302@2.7129927 14.073639 0 15.528546 13.424167 0 13.89945 0 0 0 708.136@3.844986 15.509218 14.939395 0 15.453207 0 0 0 0 0 188.9484@6.2399716 0 0 0 0 14.655699 0 0 0 0 2722.561@3.3239925 0 0 0 0 0 0 0 0 0 131.0939@6.820963 17.190317 13.017331 0 0 11.927778 14.532844 0 0 16.231464 860.3975@9.954933 13.148 16.597965 0 0 0 0 0 0 0 165.9907@2.033996 0 0 16.349644 0 0 0 16.058498 0 0 335.9288@5.76897 15.183674 15.424363 0 13.1339445 0 15.506152 0 0 15.502956 C13 H15 N9 O4 S 0 0 13.634925 14.458279 15.013018 0 0 0 0 75.9499@3.2989893 0 16.368881 0 0 0 0 0 0 16.030537 258.8265@0.99299926 15.071337 14.3103285 15.13667 14.556984 0 13.579198 0 0 0 472.9566@4.451982 0 15.210063 0 14.752903 0 11.751544 0 0 0 2531.0579@3.2719922 0 0 0 0 0 0 0 0 0 330.1102@4.437982 17.342978 18.204056 14.226487 17.345327 15.022758 16.07389 0 0 0 1016.3543@3.30399 16.007048 16.03002 0 15.508197 0 15.982481 0 0 15.654887 514.1629@7.4659557 11.343185 15.125132 0 0 0 0 0 0 0 C7 H13 O9 14.215609 15.306312 14.574534 0 14.41343 14.27066 11.957102 0 0 944.0211@2.5559936 17.360573 0 16.834743 16.997742 16.593493 0 16.183092 0 0 2832.5393@3.3209903 0 0 0 0 0 0 0 0 0 115.0635@6.7919617 0 0 0 0 0 16.661654 0 0 0 2127.554@3.276991 0 0 0 0 0 0 0 0 0 746.1751@6.792962 0 14.872098 0 15.107626 0 0 0 0 0 166.0129@1.548998 0 0 0 0 0 0 0 0 0 1319.0347@2.5469935 0 16.670269 16.0487 0 14.891451 0 0 0 0 1846.3462@6.798969 0 0 0 0 0 0 0 0 0 C7 H9 O4 S 0 0 0 0 15.0231905 0 0 0 0 696.3404@3.3359892 16.50668 16.487196 0 16.16583 0 16.382202 0 0 16.270313 187.014@2.2289953 0 0 0 16.126099 0 15.995811 0 0 16.10983 444.0949@5.645972 14.895339 15.65007 0 14.886935 0 0 0 0 0 841.0105@3.323989 16.990114 16.599361 0 16.793337 0 17.119204 0 0 16.992298 C7 H O7 S null 3.7969863 16.42134 18.365566 0 18.13114 14.930598 17.384605 0 0 0 C10 H N3 O9 S 15.251372 15.104475 14.371096 0 0 0 0 0 0 704.1432@4.466982 0 0 0 14.954651 0 0 0 0 0 981.6856@3.30399 16.351837 16.192852 0 15.924929 0 16.179987 0 0 16.130249 422.0735@4.447981 15.1130905 13.907266 0 14.162627 0 0 0 0 0 375.0509@6.555965 0 14.6552515 0 15.0287695 0 14.83116 0 0 0 1941.0417@3.3159912 0 0 0 0 0 0 0 0 0 570.0785@1.066999 0 12.821176 0 11.450696 14.2637825 12.908205 15.319742 0 13.013323 159.9466@7.1549587 14.498662 0 0 0 0 0 0 0 14.608891 326.1129@3.6819875 15.527966 14.836149 0 13.783816 0 0 0 0 0 2215.0447@3.3299901 0 0 0 0 0 0 0 0 0 133.0191@6.8309608 0 15.915342 0 15.006195 0 15.404908 0 0 0 366.2227@8.827941 14.831801 0 0 15.399845 0 0 0 0 0 C5 H6 Cl N2 14.353078 15.0652485 13.876038 13.401147 0 0 0 0 0 246.9542@5.9869695 0 0 14.903129 0 14.60003 0 13.563791 0 0 130.0269@0.62299985 12.974772 13.079985 11.921842 0 15.399679 0 0 0 12.502583 211.9467@7.5629606 15.484319 15.805643 0 13.5676 0 15.273468 0 0 14.673751 1318.4362@3.3319898 15.921886 15.659382 0 15.21667 0 15.997819 0 0 15.40677 205.0458@3.6559885 17.702322 17.45319 0 17.343029 0 15.449245 0 0 0 958.5191@6.2199664 16.174984 16.62318 0 15.77489 0 16.273449 0 0 15.093913 250.9318@3.841986 0 0 16.899734 0 0 0 0 0 0 1888.0396@2.6029963 0 0 0 0 0 0 0 0 0 435.9916@3.8559859 0 15.096468 0 0 12.565578 0 0 0 0 374.0693@3.7139883 15.468879 18.681406 0 19.113026 0 17.544065 0 0 0 673.8668@5.89997 0 0 13.112439 14.121371 0 14.763886 0 0 0 754.1383@3.8469858 0 0 0 15.52998 0 0 0 0 0 584.0577@1.066999 14.317695 15.352284 14.13691 14.18797 15.037589 14.991078 15.861669 0 15.371231 274.9855@3.7119868 15.998546 17.02581 0 12.715319 0 17.364347 0 0 15.816284 173.0296@6.9019613 0 0 0 16.296146 0 0 0 0 13.019765 391.042@3.8529851 0 0 0 0 14.8935375 0 0 0 0 434.0659@3.8519862 0 0 0 0 0 0 0 0 0 2586.5598@3.314989 0 0 0 0 0 0 0 0 0 236.9249@1.2789985 13.617008 14.83002 0 13.868243 13.417852 13.025139 0 0 16.178822 1887.0421@2.4829924 0 0 0 0 0 0 0 0 0 348.0178@3.1489909 0 0 11.926666 0 13.866023 0 0 0 0 622.0279@1.066999 14.531137 15.325973 12.65888 14.300996 12.779515 14.928703 13.097867 0 15.301424 159.9458@2.664993 0 12.525276 13.357002 11.302068 16.42029 13.334553 14.627591 0 14.511691 C10 H11 O7 15.294154 16.936316 14.945718 0 0 0 0 0 0 430.0402@1.096999 11.63934 13.890169 13.255177 14.742098 13.300496 13.566529 15.046058 0 13.223549 241.9865@7.1989574 15.583346 14.1362705 0 14.423904 0 14.286268 0 0 15.310399 297.1414@8.572945 0 0 0 0 0 15.323125 0 0 15.546502 801.1918@3.8279865 15.456194 14.642277 0 11.78831 0 0 0 0 0 334.0987@2.7009938 0 0 0 0 14.020981 0 0 0 0 1053.5209@3.30399 0 0 0 0 0 0 0 0 0 931.2693@3.2459924 0 0 0 0 0 0 0 0 0 158.0217@2.0059962 0 15.203195 0 0 0 0 0 0 0 2029.0315@3.350992 0 0 0 0 0 0 0 0 0 1572.0208@3.3219893 15.94233 15.807732 0 15.412669 0 15.9692745 0 0 15.446793 1051.0236@2.999991 0 0 0 0 0 0 0 0 0 2560.5652@3.3239915 0 0 0 0 0 0 0 0 0 308.144@8.6689825 0 0 0 0 0 0 0 0 0 2833.0625@3.3389919 0 0 0 0 0 0 0 0 0 1186.2773@3.3329895 16.02676 15.878817 0 15.708007 0 15.97042 0 0 15.6728115 836.3515@3.2819896 0 15.120522 0 14.804081 0 14.689616 0 0 15.0803175 1317.5361@3.333987 0 0 0 0 0 0 0 0 0 659.2973@10.021934 15.577398 15.896071 0 14.496854 0 0 0 0 0 C12 H14 N6 O12 15.080901 15.21337 0 14.20709 0 15.07669 0 0 0 129.0695@2.0249963 14.383974 11.460968 15.913146 0 11.942882 0 11.734709 0 0 131.0577@4.5349784 0 15.19741 12.104926 15.250891 0 0 0 0 0 1223.8285@3.3289893 16.346827 16.301622 0 15.64847 0 0 0 0 16.033422 1189.0245@3.349987 0 0 0 0 0 0 0 0 0 C11 H8 N6 O2 14.077567 15.1577015 13.8701725 0 0 12.91476 0 0 0 1887.5402@3.3369915 0 0 0 0 0 0 0 0 0 2768.5623@3.3409917 0 0 0 0 0 0 0 0 0 C10 H15 N3 O7 11.9307375 12.761136 0 14.83195 0 15.154976 0 0 0 1700.5365@3.3139923 0 0 0 0 0 0 0 0 0 190.0193@6.741963 0 16.62839 15.223964 15.662196 17.979437 16.404078 17.457638 0 0 725.8805@5.9339705 0 15.196948 0 13.133142 0 15.057485 0 0 0 606.2625@8.686946 14.119021 15.541248 0 0 0 0 0 0 0 204.0349@6.8769603 0 15.729036 13.731849 14.951284 0 0 0 0 0 1159.0283@3.2509892 0 0 0 0 0 0 0 0 15.883098 232.0298@7.385957 12.535519 14.631234 0 0 0 13.629471 0 0 0 444.0954@3.9079854 0 0 0 0 12.805945 0 0 0 0 2634.0737@3.262992 0 0 0 0 0 0 0 0 0 2363.621@5.6979756 0 0 0 0 0 0 0 0 0 1819.7257@5.693976 0 0 0 0 0 0 0 0 0 2826.0752@3.07399 0 0 0 0 0 0 0 0 0 2691.068@2.504991 0 0 0 0 0 0 0 0 0 252.1196@6.0709734 14.049168 14.622109 0 14.71548 0 15.0802765 0 0 14.044309 1019.0181@3.3289893 15.597558 15.603336 0 15.459976 0 15.455712 0 0 15.428099 159.0262@1.4839983 0 15.757207 0 0 0 0 0 0 0 334.098@7.0129604 17.015612 16.208654 0 15.709111 0 0 0 0 0 1955.7008@5.7019753 0 0 0 0 0 0 0 0 0 278.1113@6.3839693 0 13.894818 0 15.088167 0 0 0 0 0 C26 H27 N5 O11 S 15.032088 14.929675 12.135068 15.022368 12.231822 0 0 0 0 1036.6877@3.3369892 15.798852 15.529125 0 15.219433 0 15.599564 0 0 15.409591 299.9961@2.617993 15.556537 15.014805 0 0 0 0 0 0 0 216.8838@3.0479908 0 0 0 0 15.069911 0 0 0 0 713.131@3.8529859 0 0 0 0 0 0 0 0 0 2345.55@3.3239915 0 0 0 0 0 0 0 0 0 767.0182@3.324989 15.482398 15.065373 0 15.031572 0 0 0 0 15.167105 314.9383@7.7129526 0 0 14.975355 0 14.599971 0 0 0 0 424.038@4.4109817 15.276415 16.253922 0 13.781053 0 14.669826 0 0 0 2696.0637@3.0199924 0 0 0 0 0 0 0 0 0 426.0342@4.4589815 15.01959 16.352648 0 13.602931 0 14.243918 0 0 0 2375.5496@3.361989 0 0 0 0 0 0 0 0 0 979.6893@3.306989 15.691552 15.708868 0 15.416863 0 15.519698 0 0 15.584757 797.2116@6.560965 0 13.861862 0 15.118292 0 0 0 0 0 313.9159@2.4989939 0 0 15.079235 0 0 0 15.278267 0 0 2153.0576@3.3169916 0 0 0 0 0 0 0 0 0 1427.7924@3.3189933 0 0 0 0 0 0 0 0 16.470818 159.9455@5.8509703 14.417589 14.256062 0 0 0 14.192756 0 0 15.016243 2859.0613@3.3539915 0 0 0 0 0 0 0 0 0 256.8877@7.6379523 11.956375 0 15.7479315 0 14.474594 14.070373 0 0 0 2662.0674@3.3409917 0 0 0 0 0 0 0 0 0 508.066@7.4689565 0 13.388824 12.919981 14.760616 0 0 0 0 0 1014.1623@7.2719555 0 0 0 14.978844 0 14.9706 0 0 0 266.1222@8.678946 15.318613 0 0 15.5625105 13.072133 0 0 0 0 1036.5411@6.5139647 14.885601 14.950282 0 14.428687 0 14.272338 0 0 12.860117 179.9579@2.3809943 0 0 15.163453 0 11.424167 0 0 0 0 527.0831@6.591964 0 13.982549 0 13.095563 0 14.990681 0 0 0 2834.068@3.080992 0 0 0 0 0 0 0 0 0 506.0197@1.1499984 0 13.119266 13.08165 0 14.944208 12.080818 15.203386 0 12.429406 393.0976@3.879986 0 0 0 0 14.678049 0 0 0 0 1415.5337@3.3079894 0 0 0 16.150381 0 0 0 0 16.426167 249.9287@3.370989 0 0 13.085472 0 0 0 0 0 0 1370.0479@3.2809894 16.227165 16.193813 0 15.871015 0 0 0 0 15.74094 322.0177@2.0529954 0 0 0 0 0 0 0 0 0 238.0978@6.654961 0 0 11.74231 14.563733 0 14.955695 0 0 0 294.0751@3.4219885 0 0 0 14.65704 0 0 0 0 0 C9 H18 O9 null 3.4289892 0 0 0 17.821545 15.351871 0 0 0 0 480.0052@4.4529886 13.492855 0 0 0 0 0 0 0 0 3173.0962@3.3169916 0 0 0 0 0 0 0 0 0 2106.0442@2.588993 0 0 0 0 0 0 0 0 0 847.136@7.2869573 0 14.972755 0 14.859875 0 14.678049 0 0 0 1036.3083@4.4519835 0 0 0 12.112113 14.224153 0 0 0 0 642.0257@1.0969989 0 13.058837 12.97728 0 14.595316 0 14.397006 0 11.921842 489.0431@6.797961 0 14.408595 11.795228 15.004616 0 0 0 0 0 1081.0205@3.270989 0 16.479197 0 16.17631 0 16.45039 0 0 16.350836 92.9748@3.3019898 0 0 0 16.408014 0 0 0 0 0 493.067@3.8459857 15.630779 15.211546 0 14.85287 0 0 0 0 0 837.5162@2.4779923 0 0 0 0 0 0 0 0 0 2370.554@3.320992 0 0 0 0 0 0 0 0 0 2210.054@3.2919927 0 0 0 0 0 0 0 0 0 1896.5219@3.2869928 0 0 0 0 0 0 0 0 0 260.9698@7.1599603 0 15.229157 0 0 0 14.71446 0 0 0 1170.6198@6.7799697 15.692698 13.564031 0 13.996208 0 14.970645 0 0 12.118293 436.2512@8.566947 15.622167 0 13.83012 16.130047 0 0 0 0 0 1016.1604@7.286957 0 14.933368 0 14.653294 0 0 0 0 0 3,3-Dichloro-4,4-diaminodiphenyl ether null 1.5479975 17.056564 16.95862 15.921144 16.52995 15.055791 16.770044 0 0 0 1673.5311@3.3059914 0 0 0 0 0 0 0 0 0 1034.6877@3.338989 16.20812 16.000639 0 15.855233 0 16.048912 0 0 15.915623 1334.2727@3.3389888 15.689043 0 0 0 0 0 0 0 15.189554 2586.0635@3.3369915 0 0 0 0 0 0 0 0 0 322.0925@3.4839885 0 0 0 15.122544 0 0 0 0 0 2825.074@3.2739935 0 0 0 0 0 0 0 0 0 214.8864@0.9789996 0 0 0 0 0 0 13.356452 0 0 428.0711@2.7759922 0 0 0 0 14.721952 0 14.517854 0 0 2752.5532@3.3449922 0 0 0 0 0 0 0 0 0 202.9638@1.705998 12.200286 0 0 0 0 0 0 0 14.697293 449.0491@3.8719862 0 0 0 16.672163 0 0 0 0 0 383.8473@5.7799716 0 0 0 14.862782 12.368779 0 0 0 13.321083 400.9897@5.825969 14.000969 13.690653 0 14.274815 0 14.455776 0 0 14.859971 1214.646@6.824962 15.08115 15.130128 0 14.114067 0 15.062468 0 0 13.156082 185.0124@5.440976 0 0 0 0 0 0 0 0 0 1674.0352@2.4999926 0 0 0 0 0 0 0 0 0 C12 H15 N3 O8 0 0 0 13.965334 12.382625 15.01079 0 0 0 823.1547@7.277957 0 15.127109 0 15.07986 0 14.814382 0 0 0 3174.7588@3.33899 0 0 0 0 0 0 0 0 0 724.1587@6.589966 0 14.234068 0 14.948777 0 0 0 0 0 2718.5754@3.2979915 0 0 0 0 0 0 0 0 0 880.3702@6.2309666 12.104598 14.997135 0 0 0 14.598169 0 0 13.28901 514.1675@3.8499851 0 0 0 0 0 0 0 0 0 1149.6332@6.642963 0 13.885029 0 15.261434 0 12.715962 0 0 0 C18 H20 N 12.551469 0 0 12.570805 13.772108 12.765699 0 0 0 1075.8293@5.687974 14.392921 14.589358 0 14.038319 0 14.776536 0 0 14.925925 192.0246@2.0279958 15.318896 15.416138 14.2556925 15.826076 15.066846 0 13.631404 0 15.778256 2163.0398@3.3449917 0 0 0 0 0 0 0 0 0 1892.0354@2.6189966 0 0 0 0 0 0 0 0 0 2854.0728@3.07399 0 0 0 0 0 0 0 0 0 1053.0226@2.5759933 16.330776 16.229795 15.625651 15.538704 14.911674 0 14.440414 0 0 3,11-dihydroxy myristoic acid 13.577192 0 11.769011 0 13.953378 11.663114 0 0 0 947.3618@5.98497 12.192601 15.009086 0 13.913075 0 15.008822 0 0 12.485578 1261.132@5.689966 14.436191 14.781052 0 14.273286 0 15.163021 0 0 15.058499 840.344@3.2539892 0 0 0 16.270058 0 0 0 0 16.343758 1103.5288@3.2969906 0 0 0 0 0 0 0 0 0 264.9583@2.709993 0 0 0 0 13.059683 0 0 0 0 2848.569@3.3249922 0 0 0 0 0 0 0 0 0 1948.0352@3.3239913 0 0 0 0 0 0 0 0 0 1401.2802@3.3409884 0 0 0 15.853579 0 16.142406 0 0 16.012756 311.1583@6.025968 18.715519 16.184778 13.285547 13.842252 13.576248 16.580656 0 0 19.292152 1388.7861@3.2909896 0 0 0 15.71666 0 16.062868 0 0 15.744387 510.063@3.497988 0 0 0 15.142825 0 0 0 0 0 310.1185@3.8489857 0 0 15.875654 0 17.162962 0 0 0 0 982.3506@3.311989 16.102713 15.911088 0 15.752433 0 16.008955 0 0 15.89387 4,12-dihydroxy-hexadecanoic acid 12.8157835 0 0 0 13.657541 11.886077 0 0 0 336.1144@2.9339914 0 0 0 0 0 0 0 0 0 2590.0576@3.3209922 0 0 0 0 0 0 0 0 0 1569.0303@3.3339927 0 0 0 0 0 0 0 0 15.927986 685.2308@10.41493 0 17.286007 17.035336 0 16.899298 15.72238 0 0 0 1568.0326@3.3339925 16.535564 0 0 0 0 0 0 0 0 205.0627@3.6439874 15.964657 16.564268 0 0 0 16.608587 0 0 16.21029 477.0807@1.0969989 0 13.864767 13.135709 13.205336 13.421671 13.44385 15.0769825 0 13.589183 1222.4316@3.3129892 15.288181 15.260331 0 14.725579 0 0 0 0 14.889599 506.0906@6.049972 14.4690695 14.271098 0 0 0 12.961811 0 0 14.844656 1401.0336@3.061991 0 0 0 0 0 0 0 0 0 2499.5955@5.6979756 0 0 0 0 0 0 0 0 0 188.0105@2.236995 0 0 0 16.21261 0 16.203463 0 0 16.289532 422.1152@4.4509816 0 13.075145 0 14.71129 13.525031 0 0 0 0 826.4408@5.9899683 14.579257 15.296451 11.300352 15.412868 0 15.361292 0 0 13.388555 10-hydroxy-16-oxo-hexadecanoic acid 13.267811 12.40594 0 0 14.047039 0 0 0 0 904.4637@6.132968 0 14.418907 0 14.325306 0 15.086883 0 0 12.543514 2532.0547@3.300992 0 0 0 0 0 0 0 0 0 1067.7706@3.3319898 0 15.459688 0 15.28298 0 15.160227 0 0 14.975445 287.9192@5.5839744 0 18.199568 11.520128 14.589827 0 0 0 0 0 268.0447@6.627963 0 0 0 14.384311 0 0 0 0 0 341.9742@4.3139834 0 0 16.60103 0 15.458246 0 0 0 0 657.8931@5.93297 0 16.254807 0 14.328675 0 15.542488 0 0 0 873.0179@3.3029897 15.593567 15.532326 0 15.443915 0 15.775558 0 0 15.443008 1399.8698@3.3289893 15.931337 15.40657 0 15.461991 0 15.351387 0 0 15.389498 789.983@1.8619965 14.682665 14.756191 0 0 0 14.736982 0 0 14.850578 1295.2605@3.3139892 0 0 0 17.135439 0 17.376364 0 0 0 404.1076@3.8639886 0 0 0 0 13.196449 0 0 0 0 1010.7748@3.3289893 17.14073 17.043497 0 16.833323 0 17.117237 0 0 16.919828 656.131@7.282958 0 14.900159 0 14.876182 0 14.521233 0 0 0 290.109@2.699993 0 0 0 0 13.959911 0 0 0 0 1458.6418@3.3369892 15.230395 15.188357 0 15.108197 0 15.231671 0 0 15.188898 468.9738@5.8379703 13.814683 13.852237 0 13.616203 0 14.557644 0 0 14.782282 809.2976@6.2239666 13.101811 14.959866 0 0 0 14.10926 0 0 14.31826 708.1903@6.776962 14.624054 14.276779 0 15.299494 0 0 0 0 0 1237.6835@6.6729636 12.546412 14.337762 0 14.812178 0 0 0 0 0 390.0287@1.431998 14.964025 14.910174 0 14.052399 0 14.296057 0 0 0 178.9149@1.2829986 0 0 0 0 0 0 0 0 0 709.2754@10.040933 0 0 0 15.658072 0 0 0 0 0 284.0376@2.6599932 0 16.969723 0 16.858976 16.787188 17.100098 0 0 16.469769 463.1417@6.7969623 0 14.674357 0 13.887316 0 0 0 0 0 914.4927@6.210966 15.230545 15.892851 0 14.849454 0 15.513265 0 0 13.854966 2772.0686@3.2909925 0 0 0 0 0 0 0 0 0 C27 H19 N13 O12 0 15.246332 13.640358 14.815833 15.676425 0 0 0 0 1426.0393@3.032991 0 0 0 0 0 0 0 0 0 1305.784@3.3289888 16.184973 16.157999 0 15.911041 0 16.347605 0 0 15.961834 459.1493@3.713987 16.621622 16.894321 0 0 0 15.374938 0 0 0 686.2092@6.439965 13.326429 14.5437565 0 13.655418 0 12.610103 0 0 0 628.2836@6.808962 0 14.67948 13.0912695 14.883359 0 0 0 0 0 446.0932@3.8469858 0 0 11.320801 0 12.088457 0 0 0 0 C10 H14 N8 O8 0 15.61212 17.96275 16.758522 18.049412 0 0 0 0 C4 H4 O9 S 14.924116 14.868726 13.255029 0 0 0 0 0 0 1051.0272@1.6559974 14.301996 14.703525 0 0 0 0 0 0 0 1430.0332@3.341989 16.118982 16.00022 0 15.739332 0 15.992452 0 0 15.853164 1891.0358@2.616993 0 0 0 0 0 0 0 0 0 2581.0671@3.3289914 0 0 0 0 0 0 0 0 0 1013.7679@3.2419894 0 0 0 15.566588 0 0 0 0 15.337692 2102.0527@3.2429905 0 0 0 0 0 0 0 0 0 1999.0386@3.33099 0 0 0 0 0 0 0 0 0 251.0631@1.610997 11.5919895 13.543999 0 0 0 14.695609 0 0 13.583318 1374.7825@3.2789931 0 0 0 0 0 15.864234 0 0 15.662474 478.0924@3.8599863 0 0 0 0 14.1424265 0 0 0 0 376.11@5.7459717 13.498101 14.237286 0 0 0 0 0 0 0 948.2612@3.3319898 15.6823635 15.697267 0 15.348036 0 15.625452 0 0 15.691689 678.1148@7.282958 0 14.918397 0 15.001496 0 14.683817 0 0 0 1064.7751@3.19299 0 0 0 0 0 0 0 0 0 1048.1595@5.691979 14.257093 0 0 0 0 14.651949 0 0 14.748507 1525.0411@3.341989 14.749817 14.973069 0 14.55339 0 13.786371 0 0 14.163807 1332.6301@3.3139892 14.178587 15.668913 0 15.337692 0 15.69512 0 0 15.131013 164.0675@6.0789676 0 13.946267 0 14.005011 0 14.424101 0 0 0 605.0949@1.0699989 0 14.420881 0 0 0 14.241388 11.993293 0 14.867038 1650.8812@3.3319898 15.3874445 15.295052 0 14.365775 0 0 0 0 14.675571 2182.5498@3.3279922 0 0 0 0 0 0 0 0 0 753.1158@5.6699734 0 0 0 0 0 0 0 0 0 1522.8462@3.3089893 15.693868 14.96398 0 14.583376 0 15.117683 0 0 14.972441 2025.039@3.3239915 0 0 0 0 0 0 0 0 0 400.096@6.0399694 0 0 0 14.057907 0 0 0 0 0 223.0836@4.003985 14.857009 14.324813 0 13.839203 0 13.114068 0 0 13.7806425 1319.2587@3.27599 16.429995 16.510332 0 16.154879 0 16.377905 0 0 16.405357 244.9543@7.2799573 0 14.669882 0 14.863461 0 13.4751005 0 0 0 1437.0392@3.3009894 0 0 0 15.604002 0 0 0 0 0 C13 H19 N9 O10 13.68003 14.541399 13.402213 13.85701 12.272922 12.148794 0 0 0 845.2195@3.7539861 16.39911 15.314336 0 0 0 0 0 0 0 1824.3665@6.795968 0 0 0 0 0 0 0 0 0 1306.4576@5.684967 14.1718025 14.548701 12.157978 13.68036 0 14.581553 11.995414 0 14.3610525 1571.0275@3.3209887 0 16.084726 0 15.688906 0 16.279411 0 0 15.894841 2589.5576@3.3329895 0 0 0 0 0 0 0 0 0 402.0852@2.1159956 0 0 12.589417 0 13.782896 0 0 0 0 2636.0771@3.0399911 0 0 0 0 0 0 0 0 0 343.236@4.312983 0 0 0 14.780079 0 0 0 0 0 180.9072@7.179959 0 14.068023 0 13.812378 0 15.042984 0 0 0 283.1262@6.386965:2 0 16.827888 13.453527 16.375736 0 0 0 0 0 1098.4927@5.6869655 14.265615 14.712205 0 14.173443 0 14.802769 0 0 14.631803 C19 H27 N5 O14 14.097209 13.94462 11.518161 14.755462 0 0 0 0 0 203.9356@7.187847 16.49049 16.174477 0 13.688251 0 15.502335 0 0 16.155352 419.8901@5.7799754 14.411312 14.731744 0 0 0 14.864428 0 0 14.76715 433.9927@3.8409863 0 0 0 13.9151325 13.447987 0 0 0 0 933.2668@3.3109896 0 0 0 15.676123 0 0 0 0 0 2793.636@3.3039916 0 0 0 0 0 0 0 0 0 402.0862@1.1759989 14.1411495 14.420224 14.361601 14.712849 14.086717 14.40421 14.149826 0 14.580907 177.0434@3.681989 0 14.862734 0 0 0 15.734841 0 0 0 159.9454@7.055963 0 0 0 0 0 13.590587 0 0 14.618729 2741.0774@3.2289934 0 0 0 0 0 0 0 0 0 560.3051@6.647961 0 13.798472 0 14.056638 0 14.566054 0 0 0 738.2241@6.224967 13.302782 14.585667 0 0 0 13.819679 0 0 14.443137 377.0572@1.9929965 0 0 0 0 0 0 0 0 0 2608.572@3.281992 0 0 0 0 0 0 0 0 0 1683.0201@3.3619895 0 0 0 0 0 0 0 0 0 524.0482@3.1529906 0 0 0 0 13.783816 0 0 0 0 177.0505@9.899931 0 13.250594 0 17.922764 0 12.984241 0 0 0 401.0014@5.834971 14.000969 0 0 14.274815 0 0 0 0 14.859971 1320.5306@3.0289905 0 0 0 0 0 0 0 0 0 242.1869@1.172999 13.118616 0 0 0 13.5919895 0 0 0 0 2778.0671@3.320992 0 0 0 0 0 0 0 0 0 309.9972@2.2499955 0 0 0 0 0 0 0 0 0 1863.538@2.9829912 0 0 0 0 0 0 0 0 0 353.9156@3.1559916 0 0 0 0 14.122181 0 0 0 0 874.1982@6.2289715 13.080984 14.856279 0 0 0 13.754888 0 0 14.321012 C11 H16 N3 O11 null 3.8329859 18.349237 17.924028 15.650518 18.738644 16.934174 0 0 0 0 487.1025@7.289957 0 14.88522 0 14.961856 0 14.3895645 0 0 0 1171.2828@3.2649891 0 0 0 0 0 0 0 0 0 1424.3187@6.791963 0 14.756086 0 14.645433 0 0 0 0 0 222.9102@7.7099543 14.860602 0 12.10296 0 0 12.239598 0 0 13.1552925 158.9382@3.610989 0 0 0 17.686178 0 0 0 0 0 1292.2822@3.3299894 0 0 0 15.150699 0 0 0 0 15.00729 1055.0186@3.341989 17.300539 17.217768 0 16.996584 0 17.306374 0 0 17.190964 1125.4946@5.693972 13.99612 14.214395 0 13.772727 0 14.505254 0 0 14.595316 2690.5552@3.140992 0 0 0 0 0 0 0 0 0 171.9493@1.8389966 0 0 14.714728 0 0 0 0 0 0 510.0658@6.0339727 0 0 0 0 0 0 0 0 12.93627 372.0729@7.480955 0 14.655923 0 13.218261 0 0 0 0 0 1458.0405@3.3179877 0 0 0 0 0 0 0 0 0 1049.6941@3.3139892 15.570982 15.652089 0 15.161486 0 15.5910845 0 0 15.41085 2717.0696@3.3299885 0 0 0 0 0 0 0 0 0 C18 H36 O4 13.057315 0 0 0 13.017331 0 0 0 0 364.0559@3.8599856 0 0 0 15.261213 13.811875 0 0 0 0 658.0863@1.0399991 0 14.677334 13.538431 0 14.327413 14.518961 14.789941 0 14.3642025 2343.057@3.2209938 0 0 0 0 0 0 0 0 0 179.0224@6.634962 0 15.072635 0 15.512062 0 0 0 0 0 1285.3864@4.4499817 0 0 0 14.782845 0 0 0 0 0 297.1059@6.6329646 0 15.838046 13.170551 0 0 16.37743 0 0 0 403.917@5.763975 14.513049 14.883359 0 12.570805 0 15.047124 0 0 14.836593 1399.7864@3.271993 0 0 0 0 0 15.714433 0 0 0 167.0239@3.374989 14.087297 14.949873 0 13.737247 0 0 0 0 0 1666.5535@3.2989886 15.247928 14.85837 0 14.2050295 0 14.581965 0 0 0 510.0716@3.8469884 14.984552 0 0 0 0 0 0 0 0 C3 H4 N6 O3 14.123555 14.0774 0 14.712902 13.007553 14.120805 0 0 0 484.0298@2.7599924 0 0 0 0 0 0 0 0 0 143.031@1.579998 0 0 0 0 0 0 0 0 0 1426.5392@3.077991 0 0 0 0 0 0 0 0 0 522.3363@8.665946 12.178042 0 16.696507 0 14.087214 13.583905 0 0 0 178.0469@5.6389747 0 14.055961 0 0 0 14.744413 0 0 0 1897.025@3.3369915 0 0 0 0 0 0 0 0 0 293.0196@6.3859653 0 14.513419 12.839204 14.72776 0 16.849209 0 0 0 176.9156@7.708953 13.6964245 0 13.821076 0 13.03239 14.921748 0 0 0 1332.2375@3.2419908 0 0 0 0 0 0 0 0 16.519636 188.9489@6.011969 0 0 14.147523 0 13.205488 0 13.443203 0 0 387.9469@7.1899543 0 14.109993 0 14.853553 0 14.328606 0 0 0 1019.4313@6.2239656 0 14.789686 0 0 0 14.316635 0 0 12.7364025 2805.0667@3.3369915 0 0 0 0 0 0 0 0 0 2806.0654@3.2539897 0 0 0 0 0 0 0 0 0 1359.7849@3.3149905 0 0 0 0 0 0 0 0 0 290.0312@1.2159979 0 13.044565 12.030666 13.240046 13.896238 12.914198 14.553029 0 13.263416 2856.068@2.407995 0 0 0 0 0 0 0 0 0 172.072@6.8109612 0 13.934612 13.577901 15.647599 0 0 0 0 0 1862.0326@3.3429894 0 0 0 0 0 0 0 0 0 3140.091@3.3609903 0 0 0 0 0 0 0 0 0 2026.0436@3.296992 0 0 0 0 0 0 0 0 0 948.3582@6.2239666 13.774787 15.1579 0 0 0 15.230808 0 0 0 487.8781@5.7799764 14.145375 14.637982 0 0 0 14.728559 0 0 14.555488 2105.5376@3.3289924 0 0 0 0 0 0 0 0 0 1387.2844@3.3159916 16.244736 16.201128 0 0 0 16.19264 0 0 15.957079 2701.0586@3.3479915 0 0 0 0 0 0 0 0 0 1553.6803@3.317993 0 0 0 0 0 0 0 0 0 444.0946@6.027969 14.050868 15.642841 0 0 0 0 0 0 0 1588.0483@3.2959907 0 0 0 0 0 15.804182 0 0 15.366391 398.1523@3.8569865 0 0 0 0 13.032046 0 0 0 0 341.9192@3.578988 0 0 0 0 0 0 0 0 0 2134.0352@3.330993 0 0 0 0 0 0 0 0 0 C12 H14 N6 O12 null 4.4559817 0 0 13.535884 14.398877 14.177652 0 0 0 0 207.0618@2.6139934 0 0 0 13.127188 12.873252 0 12.574357 0 0 1403.0328@3.3449895 16.00343 15.972688 0 15.722487 0 15.787852 0 0 15.6101885 374.0965@1.6859972 0 0 0 14.319178 0 0 0 0 0 224.9072@1.2779977 15.900678 16.174145 12.533329 15.207739 12.743361 16.16424 0 0 16.174263 839.0142@2.4919937 0 0 0 0 15.864451 0 15.546141 0 0 426.0723@2.7709925 0 0 0 0 16.299816 0 16.029825 0 0 246.9541@5.9799685 0 0 14.900112 0 14.605768 0 13.710914 0 0 355.9129@3.1559906 0 0 13.144817 0 14.060443 0 0 0 0 425.0396@2.795992 0 0 13.53126 0 13.812378 0 14.748664 0 0 715.1291@3.8609858 0 0 0 0 0 0 0 0 0 851.7657@3.314991 16.330793 16.275688 0 0 0 16.146767 0 0 0 1015.0194@3.3329895 16.087484 15.851139 0 15.146966 0 15.796166 0 0 15.850895 369.1177@3.456989 0 0 0 16.946724 0 0 0 0 0 236.0284@2.042996 0 0 0 15.190288 0 0 0 0 15.027603 2079.5493@3.281991 0 0 0 0 0 0 0 0 0 1996.0469@3.245993 0 0 0 0 0 0 0 0 0 1606.0472@3.3349888 15.477537 15.74599 0 15.579759 0 15.7370615 0 0 15.299959 449.1598@6.5859637 13.122504 15.105418 0 14.908064 0 0 0 0 0 Pectolinarigenin 7-(4-acetylrutinoside) 14.250224 13.600262 0 14.394196 0 0 0 0 0 2782.0637@3.3189926 0 0 0 0 0 0 0 0 0 2724.5576@3.344993 0 0 0 0 0 0 0 0 0 480.0261@1.1009986 0 12.76715 12.095068 0 14.10255 0 14.33546 0 12.313167 2801.5645@3.0619907 0 0 0 0 0 0 0 0 0 2893.5027@5.6929746 0 0 0 0 0 0 0 0 0 2747.5671@3.1789932 0 0 0 0 0 0 0 0 0 215.0712@1.3379983 0 13.979068 12.82893 14.515392 14.568788 13.348866 13.92305 0 0 1705.5273@3.3159916 0 0 0 0 0 0 0 0 0 503.8521@5.7919755 14.409789 14.566887 0 12.998942 0 14.694794 0 0 14.703795 1510.8538@3.3519888 15.582053 15.281785 0 0 0 15.361807 0 0 14.5741205 304.9293@2.6719928 12.9019985 0 0 12.683872 17.621115 12.489597 17.707102 0 0 529.9941@1.0469995 13.204266 14.546954 0 13.269565 0 14.580082 11.747354 0 14.780284 C8 H16 N3 O7 13.29117 14.668775 0 0 0 13.855647 0 0 0 1375.2789@3.3459895 16.074831 15.968914 0 15.742757 0 0 0 0 15.72011 623.1865@3.1549902 0 0 0 0 12.360847 0 0 0 0 601.946@2.7659914 0 0 0 0 14.253035 0 14.0574 0 0 312.0562@1.6829971 0 0 0 13.904447 0 14.681732 0 0 0 1347.2812@3.3399894 0 0 0 0 0 0 0 0 0 266.8594@1.0259992 0 0 0 12.667998 0 16.213768 0 0 0 376.0293@7.173958 0 14.496729 0 13.975848 0 14.044223 0 0 0 253.9485@3.0399911 0 0 0 0 0 0 0 0 0 1480.2336@3.3169897 15.397474 15.279718 0 15.107421 0 15.353629 0 0 15.182589 376.107@6.013969 15.02501 15.865443 0 14.733598 0 0 0 0 0 726.2006@6.5319643 0 14.849013 0 15.467096 0 0 0 0 0 C10 H14 N2 O7 14.35968 13.874981 0 14.429537 12.433846 14.217427 0 0 0 2505.5686@3.3539896 0 0 0 0 0 0 0 0 0 839.512@3.0619907 0 0 0 0 0 0 0 0 0 1046.57@6.3329673 0 15.735715 0 13.616089 0 13.20151 0 0 0 260.8233@2.5939937 0 0 0 0 0 0 15.198752 0 0 357.9237@2.465994 12.644532 0 14.84554 0 13.7844305 0 15.019243 0 0 297.1073@4.7329793 11.494855 13.315291 0 0 0 14.445145 0 0 12.173988 660.0758@1.048999 13.876038 14.765804 12.939028 13.47193 13.443073 14.2055645 14.28077 0 14.342144 2860.5457@3.3179917 0 0 0 0 0 0 0 0 0 944.3514@3.2819896 15.248261 14.020546 0 14.73434 0 14.566768 0 0 14.999119 471.9048@5.7579746 14.444626 15.092633 0 0 0 14.5992155 0 0 14.817384 549.1548@6.004973 14.655755 14.283234 0 13.676839 0 0 0 0 0 1372.0385@2.527994 16.22878 15.664226 0 16.085182 15.266421 0 13.516316 0 0 C16 H13 N6 O11 14.741625 14.071043 12.744623 15.7569475 14.603105 0 0 0 0 2745.0767@2.4249928 0 0 0 0 0 0 0 0 0 280.0919@3.384989 0 0 11.568906 16.122705 0 0 0 0 0 1524.5916@3.3459895 13.178975 0 0 11.368506 0 11.850968 0 0 0 731.8836@7.5869555 0 14.360024 0 14.743415 0 0 0 0 0 983.6807@3.340989 14.985754 15.134667 0 14.756453 0 14.920864 0 0 14.992983 2805.562@3.3309913 0 0 0 0 0 0 0 0 0 452.0346@6.7789617 0 13.8670845 0 14.62411 0 0 0 0 0 1075.5967@6.5849643 13.068443 14.631347 0 14.602002 0 14.295983 0 0 0 394.1107@2.5829935 0 0 0 0 0 0 0 0 0 194.0056@2.5319908 14.878578 14.874022 0 0 0 0 0 0 0 342.1634@8.588943 15.916509 0 0 0 0 0 0 0 14.976968 1413.0382@3.318991 0 0 0 0 0 16.42047 0 0 16.31531 C25 H23 N11 O11 S 14.433194 14.439376 0 14.360847 0 0 0 0 0 C11 H6 N O13 S 14.916019 15.064532 13.13619 14.2799015 12.421802 14.619418 0 0 0 1534.046@3.3339891 15.669355 15.635776 0 15.389128 0 15.294657 0 0 15.236201 331.0908@2.0909956 14.492542 14.097456 0 13.609986 0 13.835853 0 0 0 1045.2585@3.8459857 14.405606 13.589183 0 0 0 0 0 0 0 1083.3348@5.984969 0 14.6132145 0 13.542669 0 14.239151 0 0 0 181.0602@3.7219865 0 0 0 0 13.000352 0 13.039605 0 0 C15 H15 N3 O17 14.518038 14.50395 0 0 0 0 0 0 0 1049.0277@3.3499892 14.162548 0 0 13.864573 0 15.467733 0 0 13.6738615 877.2848@6.228967 13.138272 14.70174 0 0 0 13.734391 0 0 14.301282 2179.5515@3.3069897 0 0 0 0 0 0 0 0 0 1551.0498@3.3239892 0 0 0 0 0 0 0 0 0 166.0121@1.4329997 0 0 0 0 0 0 0 0 0 1349.0297@3.1229904 0 0 0 0 0 0 0 0 16.169945 2378.0479@3.3289917 0 0 0 0 0 0 0 0 0 291.004@3.15499 0 0 0 0 13.745359 0 0 0 0 197.8836@4.498982 0 13.613098 0 16.419186 0 0 0 0 0 946.3499@3.327989 0 0 0 15.369495 0 17.189949 0 0 0 C12 H24 O4 13.763213 12.928147 0 0 13.730258 0 0 0 0 1507.8738@3.3359892 14.777357 14.150065 0 14.492729 0 14.735397 0 0 14.218866 243.0892@1.6479977 0 0 0 0 0 0 0 0 0 877.0114@3.341989 14.967316 14.807908 0 14.822869 0 14.886649 0 0 14.8997345 488.1213@3.9049852 0 0 0 0 14.898696 0 0 0 0 2742.0793@2.4829934 0 0 0 0 0 0 0 0 0 1054.02@3.0699906 0 0 0 0 0 0 0 0 0 865.1998@6.5749636 0 14.161761 0 14.945809 0 0 0 0 0 2424.0632@3.3159916 0 0 0 0 0 0 0 0 0 1417.8335@3.3159897 0 15.692344 0 15.426134 0 15.622509 0 0 0 2827.5813@2.5079932 0 0 0 0 0 0 0 0 0 394.1103@3.4869883 0 0 0 14.034369 0 0 0 0 0 1018.6807@3.3289893 15.323231 0 0 14.6827755 0 0 0 0 14.422327 C13 H25 N O18 13.054605 13.058161 13.381272 12.656202 12.426789 12.342353 0 0 0 1364.0354@3.323989 14.903646 14.901763 0 14.435149 0 14.801759 0 0 14.549123 1437.8398@3.3459888 0 0 0 0 0 0 0 0 0 596.1444@4.448983 0 0 0 12.686938 14.118374 0 0 0 0 568.0968@1.0449989 0 11.725792 12.255915 0 13.3531475 12.486835 14.675075 0 11.483816 426.0347@4.405982 15.01959 16.352648 0 13.215987 0 14.243918 0 0 0 1003.1242@1.5449978 14.367347 14.654636 0 13.17274 0 13.526256 0 0 0 1386.794@2.9759912 13.098032 0 0 0 0 0 0 0 0 165.991@2.5369937 0 0 0 0 0 14.965153 0 0 15.178588 700.225@2.3529947 0 0 0 0 14.669494 0 0 0 0 C23 H12 N6 O16 14.3461685 0 13.47801 11.921842 13.548701 0 0 0 0 363.8824@1.2799985 13.268834 16.283867 0 16.191965 11.73767 14.037718 12.2285185 0 12.969206 1511.0422@3.2889915 14.667777 14.896333 0 13.576012 0 14.271608 0 0 13.353422 3172.437@3.3459897 0 0 0 0 0 0 0 0 0 2154.549@3.3489878 0 0 0 0 0 0 0 0 0 435.9873@4.4719815 0 14.699842 0 15.551587 0 0 0 0 0 752.1332@6.808962 0 14.645096 0 0 0 0 0 0 0 326.1914@2.033996 0 0 12.820976 0 13.113417 0 12.3117485 0 0 1320.034@2.3049948 0 0 0 0 0 0 15.5586 0 0 2715.5815@3.296992 0 0 0 0 0 0 0 0 0 1036.3475@3.320989 15.491509 0 0 14.555248 0 15.370211 0 0 15.01258 384.0514@7.255958 0 14.908956 0 14.394999 0 14.761552 0 0 0 428.0708@3.7189863 14.859001 14.796495 0 0 0 15.399478 0 0 14.42764 516.277@6.564965 0 13.637191 0 13.949553 0 14.306845 0 0 0 103.0639@7.535953 0 0 16.73738 0 0 0 0 0 0 1038.0176@3.3169897 14.886935 14.876757 0 14.746934 0 14.501402 0 0 14.498225 1729.0304@3.3589916 0 0 0 0 0 0 0 0 0 1399.5392@2.4779935 0 0 13.756452 13.878338 13.993381 0 13.496104 0 0 C10 H3 N4 O10 S 14.699572 14.717034 0 13.776434 11.450696 14.023408 0 0 0 2582.068@3.3339896 0 0 0 0 0 0 0 0 0 1254.2745@3.3219893 15.481326 0 0 0 0 15.088043 0 0 0 2717.5703@3.0619907 0 0 0 0 0 0 0 0 0 170.0044@1.3379985 13.027388 13.74273 0 14.537096 14.543999 14.033939 14.471866 0 14.061878 1426.0385@2.5239935 0 0 16.319637 16.421885 16.12036 0 0 0 0 946.2654@3.2709894 0 0 0 16.646082 0 0 0 0 0 1212.3293@7.0289593 12.142107 13.912702 0 0 0 14.64397 0 0 13.675737 821.2895@9.962934 15.001673 16.144619 0 0 0 0 0 0 0 1257.1293@5.693974 13.995061 14.225208 0 13.534667 0 14.491602 0 0 14.616204 1078.0258@2.6419923 0 0 12.363314 0 0 0 0 0 0 706.1344@3.7359865 13.586019 11.877668 0 13.983618 0 0 0 0 0 814.096@3.851986 0 0 0 14.522643 0 0 0 0 0 1556.0457@3.3299894 15.259338 15.505378 0 15.259413 0 15.34544 0 0 15.053715 1078.7753@3.311992 0 0 0 0 0 0 0 0 0 2023.5479@3.0489912 0 0 0 0 0 0 0 0 0 246.0983@6.5599637 0 13.578845 0 0 0 14.19468 0 0 0 504.0897@5.84297 13.233021 12.474213 0 14.007553 0 13.307628 0 0 13.965875 493.0706@3.733986 15.653712 15.162274 0 0 0 0 0 0 0 3302.103@3.3369896 0 0 0 0 0 0 0 0 0 512.0799@6.232967 15.13615 14.75102 0 0 0 0 0 0 0 264.0838@3.7459853 0 0 0 0 0 0 0 0 0 1017.0202@3.0479908 0 0 0 0 0 0 0 0 0 1892.0344@2.4169934 0 0 0 0 0 0 0 0 0 1025.0186@3.27399 0 0 0 15.334203 0 0 0 0 15.482178 1276.5193@9.999933 13.586136 15.089285 0 14.671597 0 0 0 0 0 202.9639@6.801963 0 13.568313 13.556027 0 0 14.658379 0 0 0 327.1185@6.2779665 0 14.384311 0 12.511505 0 13.658212 0 0 0 C6 H4 N3 O5 null 1.6359977 16.453382 0 15.133343 13.752485 0 0 0 0 0 774.34@9.352938 14.058077 14.698325 0 14.018374 0 0 0 0 0 2102.546@3.3319921 0 0 0 0 0 0 0 0 0 680.0099@1.048999 12.725579 14.131294 0 13.158925 11.9181185 14.087048 13.028424 0 14.587425 1346.283@3.2069902 0 16.13665 0 15.802996 0 0 0 0 0 945.2704@6.2239666 12.329797 14.534425 0 0 0 13.330917 0 0 13.946267 2794.079@3.0699902 0 0 0 0 0 0 0 0 0 C26 H31 N2 O12 S 13.662001 13.637756 11.3089075 14.430583 0 0 0 0 0 1544.6473@3.350989 14.287352 14.442814 0 0 0 14.320025 0 0 13.667222 464.1064@1.0719991 0 11.798472 11.521601 11.2946205 13.389766 12.664892 14.571871 0 0 2588.0588@3.0509927 0 0 0 0 0 0 0 0 0 958.5183@6.2079663 16.174984 16.62318 0 15.77489 0 16.273449 0 0 15.093913 544.0341@1.0649991 12.9587345 14.171567 0 13.414421 0 14.569084 11.690434 0 14.21629 2103.5356@3.3119912 0 0 0 0 0 0 0 0 0 C7 H12 N O3 S 0 0 0 0 15.99815 0 0 0 0 1352.118@5.695974 0 13.949553 0 13.411114 0 14.35156 0 0 14.26283 2695.5625@3.3179927 0 0 0 0 0 0 0 0 0 1968.5457@3.32099 0 0 0 0 0 0 0 0 0 217.9491@7.0489597 0 16.058054 0 13.968396 0 0 0 0 0 2369.5586@3.320992 0 0 0 0 0 0 0 0 0 1676.5242@3.0039911 0 0 0 0 0 0 0 0 0 542.1406@7.0169606 13.543878 14.441453 0 14.520741 0 0 0 0 0 872.3525@3.340989 14.700873 15.069491 0 14.733544 0 14.866699 0 0 14.367142 1554.2408@3.323989 15.312068 15.347448 0 14.661332 0 15.0070715 0 0 14.98063 696.3408@3.2989893 16.699816 0 0 16.374413 0 0 0 0 16.482037 1802.3846@6.8069663 0 0 0 0 0 0 0 0 0 2583.0608@3.1499937 0 0 0 0 0 0 0 0 0 C8 H5 O12 S 14.369529 14.407866 12.782384 13.551948 0 13.98824 0 0 0 550.0038@1.0799991 12.924255 13.897845 0 13.185805 0 13.28598 0 0 14.317201 283.0406@3.6709871 14.975624 15.160109 0 0 0 15.784149 0 0 13.68047 1859.5433@3.2919908 0 0 0 0 0 0 0 0 0 223.1026@1.3529983 0 12.675516 11.445015 0 0 0 0 0 0 1100.4366@5.9839687 11.516192 14.327764 0 13.639454 0 14.365025 0 0 12.0539255 1884.0505@3.3429897 0 0 0 0 0 0 0 0 0 1027.0187@3.326988 14.573115 14.932446 0 14.792383 0 14.612005 0 0 0 3191.4565@3.3289914 0 0 0 0 0 0 0 0 0 287.919@7.750952 0 0 17.305813 0 16.08165 0 0 0 0 1192.0266@3.3369892 14.549785 14.736931 0 13.807757 0 14.79609 0 0 13.971543 1207.1703@7.2869573 0 14.285041 0 14.276415 0 14.181385 0 0 0 1081.5219@3.340989 0 15.907876 0 15.783664 0 0 0 0 15.564239 828.8337@7.5889544 0 14.540067 0 12.503577 0 0 0 0 0 C13 H3 N2 O2 S2 15.125373 15.168006 0 13.480538 0 0 0 0 0 2158.46@6.800965 0 0 0 0 0 0 0 0 0 520.1023@6.814964 0 14.235565 13.5208645 14.754992 0 0 0 0 0 533.0366@1.1479982 11.421013 13.059344 12.790755 0 14.094655 11.639792 14.5164995 0 12.172114 556.1637@2.6999927 0 0 0 0 14.587251 0 0 0 0 2742.5742@3.2289932 0 0 0 0 0 0 0 0 0 2133.537@3.0779908 0 0 0 0 0 0 0 0 0 764.1687@4.452982 0 0 12.514467 12.559137 14.311606 0 0 0 0 695.0124@3.1419904 16.92986 0 0 0 0 0 0 0 0 400.0901@6.0569696 13.954287 14.198676 12.567243 0 11.932214 14.018635 0 0 13.81348 341.9533@7.188964 14.53187 13.437882 0 13.520495 0 13.7657 0 0 14.380528 365.8953@4.6659803 0 0 0 14.7583275 0 0 0 0 0 1842.3728@6.826959 0 0 0 0 0 0 0 0 0 483.9979@4.4009824 0 0 0 14.020805 0 0 0 0 0 > limit null 4.4549813 13.922864 13.697401 0 14.357346 11.565578 0 0 0 0 972.0212@3.278989 0 0 0 15.713468 0 0 0 0 0 C21 H35 N14 O9 0 0 13.644307 11.5068035 14.898554 11.906138 0 0 0 2617.0583@3.3039918 0 0 0 0 0 0 0 0 0 2492.5615@6.799967 0 0 0 0 0 0 0 0 0 1836.0361@3.3129895 0 0 0 0 0 0 0 0 0 2370.366@7.2719603 0 0 0 0 0 0 0 0 0 2768.0725@3.2959926 0 0 0 0 0 0 0 0 0 1481.0397@3.3459895 15.884171 15.524358 0 15.460808 0 15.606145 0 0 15.396371 3228.442@3.336988 0 0 0 0 0 0 0 0 0 1458.2423@3.3159897 14.2081585 14.610968 0 13.073305 0 14.59782 0 0 13.9008665 1013.0217@3.306989 15.626991 15.62608 0 15.129363 0 15.47605 0 0 15.123435 3263.762@3.3239896 0 0 0 0 0 0 0 0 0 2557.5703@3.3009934 0 0 0 0 0 0 0 0 0 1708.5237@3.3299901 0 0 0 0 0 0 0 0 0 825.1538@7.2779565 0 14.449794 0 14.44035 0 14.071798 0 0 0 1223.8285@3.341989 15.7569475 15.856887 0 15.112602 0 15.601567 0 0 15.493073 531.0765@1.0849988 0 12.544482 12.977637 12.404344 13.344435 0 14.228744 0 12.096715 1329.0349@3.3189895 16.064615 15.911837 0 0 0 15.790654 0 0 15.80811 326.1916@2.794992 0 0 14.17625 0 14.6893425 0 14.651725 0 0 3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol 12.414684 0 11.892543 0 13.123151 0 0 0 0 1172.276@3.306989 16.521032 16.430616 0 16.29279 0 0 0 0 16.252499 209.978@1.6389977 0 0 0 0 0 0 0 0 0 1836.0383@3.3069897 0 0 0 0 0 0 0 0 0 753.9114@5.699966 0 14.197141 0 13.6775 0 14.259963 0 0 0 2635.5706@5.6969757 0 0 0 0 0 0 0 0 0 C28 H18 N14 O10 13.940772 15.113499 0 15.204991 13.103452 13.236313 0 0 0 1755.534@3.3079898 0 0 0 0 0 0 0 0 0 950.4907@6.2299695 13.680689 13.605017 0 13.285258 0 15.098485 0 0 0 2215.5408@3.3119922 0 0 0 0 0 0 0 0 0 C13 H25 N O18 null 6.776962 13.223248 14.21485 13.521232 12.878434 12.54858 12.566292 0 0 0 251.0311@1.9769968 0 0 0 0 0 0 0 0 0 604.009@1.0399991 12.995591 14.22287 0 13.2537 11.536733 14.469387 12.351214 0 14.441322 2051.0386@3.3119917 0 0 0 0 0 0 0 0 0 1205.1708@7.289956 0 14.488656 0 14.311678 0 14.437688 0 0 0 509.088@7.311957 0 13.482808 0 14.496854 0 13.959187 0 0 0 624.2089@2.806992 0 0 0 0 12.329797 0 0 0 0 1650.5363@3.313989 0 0 0 0 0 0 0 0 14.914011 611.2779@9.949933 14.21576 15.066132 0 14.498163 0 0 0 0 0 662.3363@6.822962 0 13.527966 0 13.408994 0 12.963077 0 0 0 2640.0684@2.5059936 0 0 0 0 0 0 0 0 0 1706.5258@3.2539923 0 0 0 0 0 0 0 0 0 2321.0527@3.3309917 0 0 0 0 0 0 0 0 0 209.0076@6.089973 14.0741415 0 0 0 0 0 0 0 14.369529 2879.2104@0.6480002 0 0 0 0 0 0 0 0 0 1465.0951@5.688971 13.693922 14.237957 11.538673 13.505067 12.158926 14.36523 12.012625 0 14.269638 C8 H18 N3 O9 0 13.766632 13.278449 13.980764 13.23002 0 0 0 0 1302.4529@5.694965 14.084974 14.233769 0 13.675185 0 14.144978 0 0 14.480411 2724.074@3.3369915 0 0 0 0 0 0 0 0 0 654.2826@9.556937 16.15636 0 0 0 0 0 0 0 0 850.8283@7.6169543 0 0 0 14.379988 0 0 0 0 0 1864.536@3.0289905 0 0 0 0 0 0 0 0 0 541.952@4.4919844 12.317412 14.563137 0 0 0 13.051038 0 0 0 2856.0723@3.0699902 0 0 0 0 0 0 0 0 0 1362.8549@3.341989 14.379717 14.084228 0 0 0 0 0 0 12.890644 2158.543@3.031992 0 0 0 0 0 0 0 0 0 555.866@5.7729793 13.638661 14.30164 0 0 0 14.215305 0 0 13.876901 1551.0728@5.6859727 13.704876 14.335809 12.248817 13.888647 12.029286 14.448892 11.919608 0 14.270588 1068.054@7.289955 0 13.992762 0 13.7805395 0 13.069954 0 0 0 156.0037@3.4189909 0 0 12.968487 0 14.859777 0 0 0 0 599.9469@2.7199924 0 0 0 0 14.331057 0 14.013497 0 0 3213.4143@3.3419921 0 0 0 0 0 0 0 0 0 274.131@6.7799625 0 16.971712 0 16.77145 0 0 0 0 0 503.1333@6.0619655 12.613329 13.819081 0 13.982369 0 12.616549 0 0 0 1345.784@3.3439896 16.135048 16.00523 0 15.81383 0 15.875822 0 0 15.871689 607.9773@1.073999 13.018895 14.179987 0 13.1090145 0 13.622167 11.841564 0 14.443462 618.0599@1.0399992 12.3744955 13.907829 0 12.938109 0 14.4433975 12.341519 0 13.850968 366.9504@3.1579916 0 0 0 0 0 0 0 0 0 126.0318@2.7789927 0 0 15.3971405 0 15.595724 0 15.426003 0 0 2723.0674@3.341992 0 0 0 0 0 0 0 0 0 1-Methylinosine 14.29928 14.126381 11.306631 14.279247 0 13.864862 0 0 0 1234.0309@3.3269892 15.488216 15.499286 0 15.142625 0 15.416402 0 0 15.054307 2851.0789@2.4609938 0 0 0 0 0 0 0 0 0 224.907@2.5829935 0 0 0 0 0 0 15.055748 0 0 202.9641@4.4739814 14.18828 18.97069 0 18.98757 0 0 0 0 0 C17 H9 N9 O10 S 14.095562 14.206023 0 0 0 0 0 0 0 2636.073@2.5029924 0 0 0 0 0 0 0 0 0 1944.0424@3.0589902 0 0 0 0 0 0 0 0 0 1000.0183@3.3289893 15.446502 15.306738 0 14.879009 0 15.503764 0 0 14.984151 2616.0535@3.2869918 0 0 0 0 0 0 0 0 0 330.0904@7.054957 0 14.0916 0 12.855257 0 0 0 0 14.250594 228.1319@2.7789915 0 0 0 0 13.284101 0 12.837234 0 0 237.0806@3.1479907 0 0 0 0 13.873059 0 0 0 0 256.1211@6.783962 0 14.238181 0 14.146887 0 0 0 0 0 1274.78@5.6899757 13.679041 13.930091 0 13.289586 0 14.164593 0 0 14.063563 1104.5259@3.0489912 0 0 0 0 0 0 0 0 0 3188.4595@3.329988 0 0 0 0 0 0 0 0 0 2351.546@3.350992 0 0 0 0 0 0 0 0 0 1605.0468@3.335991 14.621479 0 0 0 0 0 0 0 0 2152.0537@3.3069925 0 0 0 0 0 0 0 0 0 1320.107@5.692976 14.021848 13.890549 0 13.550146 0 14.248002 0 0 14.350041 2776.5664@3.065991 0 0 0 0 0 0 0 0 0 2346.05@3.2899897 0 0 0 0 0 0 0 0 0 406.1022@4.4519877 0 0 0 0 0 0 0 0 0 947.0165@2.5459936 0 0 16.068674 16.175375 15.586899 16.294369 15.115085 0 0 1672.0369@3.2989893 16.64875 16.61764 0 16.244549 0 16.318914 0 0 16.352095 371.1159@3.8709865 15.388522 0 14.879679 16.376465 16.300049 0 0 0 0 1425.54@2.3399947 0 0 0 0 0 0 14.924719 0 0 217.9526@2.7879927 0 0 0 0 14.737141 0 0 0 0 252.0104@1.4369984 0 14.328044 0 14.31833 0 14.178198 0 0 0 1006.2373@6.560965 0 13.61873 0 14.413892 0 0 0 0 0 2694.0664@2.5329938 0 0 0 0 0 0 0 0 0 510.0655@6.7969613 0 0 13.922864 13.762589 0 0 0 0 0 587.8126@5.7899733 13.727069 13.773345 0 12.938661 0 14.263195 0 0 14.118374 1222.632@3.3039894 13.97558 14.579493 0 13.980853 0 0 0 0 14.115207 1648.8896@3.3339891 15.573469 15.533208 0 15.011883 0 15.465597 0 0 0 946.7638@3.317992 0 0 0 0 0 16.85923 0 0 16.768261 2786.0735@3.320992 0 0 0 0 0 0 0 0 0 325.9494@1.2129985 12.237808 12.555787 0 11.6617775 0 11.686063 0 0 14.110728 2264.0542@3.2879899 0 0 0 0 0 0 0 0 0 C11 H5 N2 O12 0 0 13.671099 13.180686 15.590851 0 0 0 0 571.8393@5.7849717 0 0 0 0 0 14.403479 0 0 14.22204 528.9806@4.4759803 0 0 0 14.832791 0 0 0 0 0 1321.6274@3.325989 14.730152 15.576809 0 0 0 15.256283 0 0 15.29063 3278.1091@3.3369899 0 0 0 0 0 0 0 0 0 934.5132@5.695969 13.834668 14.17149 0 13.536369 0 14.238628 0 0 14.319672 1437.6425@3.3159897 14.813682 15.078443 0 14.78489 0 0 0 0 14.719068 434.1106@1.0639995 0 11.885315 0 0 13.068779 12.67882 14.398677 0 11.595258 2347.0466@3.1519914 0 0 0 0 0 0 0 0 0 1183.1818@7.281955 0 0 0 13.931107 0 0 0 0 0 1624.039@3.3219893 15.549484 15.661861 0 15.719255 0 15.684804 0 0 15.527171 1078.0239@3.0669904 0 0 0 0 0 0 0 0 0 325.1341@8.545942 0 0 0 0 0 0 0 0 0 582.1481@1.0429982 0 11.664002 0 0 12.6126375 13.038405 14.380935 0 0 515.0253@1.0929989 0 12.913263 12.641375 12.417851 13.418247 12.346237 14.255324 0 12.419697 2131.5422@3.3499913 0 0 0 0 0 0 0 0 0 C10 H15 N3 O6 13.027041 0 0 14.070708 11.77314 13.553629 0 0 0 1510.0919@3.3449895 13.00422 13.524542 0 0 0 0 0 0 0 536.965@5.8259683 13.527599 13.643518 0 12.687158 0 14.074393 0 0 14.157899 768.0992@1.0339991 0 0 0 0 0 14.007291 0 0 0 1385.795@3.2929893 0 0 0 16.241444 0 0 0 0 0 2641.5315@3.3109891 0 0 0 0 0 0 0 0 0 2163.534@3.3469923 0 0 0 0 0 0 0 0 0 708.1357@3.8429866 15.3675165 0 0 15.288218 0 0 0 0 0 306.0546@8.758944 0 13.393927 0 15.481074 0 0 0 0 0 591.0348@2.1399958 0 0 0 0 0 0 0 0 0 C8 H9 N4 S 0 12.356177 0 0 0 0 0 0 0 1348.2787@3.3109906 0 0 0 15.434824 0 0 0 0 15.680058 2208.546@3.3039901 0 0 0 0 0 0 0 0 0 1376.5297@3.3589895 15.690516 15.573145 0 15.37616 0 15.513172 0 0 15.343533 253.9534@2.7079928 0 0 0 0 0 14.647628 13.635718 0 14.993823 9S,10S,11R-trihydroxy-12Z-octadecenoic acid 12.481799 0 0 0 12.658435 0 0 0 0 328.2242@1.1829988 11.739358 0 0 0 12.475733 0 0 0 0 3118.0874@3.3399894 0 0 0 0 0 0 0 0 0 731.0109@3.3299894 15.424625 14.77633 0 15.1798315 0 15.25989 0 0 15.364716 3229.0908@3.3589888 0 0 0 0 0 0 0 0 0 1676.033@2.529992 0 0 0 0 0 0 0 0 0 1049.6942@3.3129892 15.570982 15.652089 0 15.161486 0 0 0 0 15.41085 1413.6492@3.3319898 15.241425 15.232683 0 15.04183 0 15.320201 0 0 14.872291 1352.207@7.264957 0 14.167653 0 13.386132 0 13.995856 0 0 0 1173.7742@3.2499886 0 0 0 0 0 0 0 0 0 1146.774@3.3189886 0 0 0 14.256947 0 13.402879 0 0 13.883407 238.923@3.7799857 13.449923 15.094613 0 0 0 0 0 0 0 1446.3025@6.803961 0 14.422261 11.73978 14.098691 0 0 0 0 0 380.0091@1.1229991 0 12.916252 12.064742 0 13.66467 12.120562 14.213331 0 12.665781 681.1455@3.1529906 0 0 0 0 0 0 0 0 0 2102.0552@2.5662985 0 0 0 0 0 0 0 0 0 1522.2521@3.2979891 0 0 0 0 0 0 0 0 0 474.2478@2.786992 0 0 14.30071 0 14.573411 0 14.997003 0 0 2514.543@6.8069673 0 0 0 0 0 0 0 0 0 372.998@7.467952 0 0 14.262535 0 14.205641 0 0 0 14.466714 1193.6587@6.655961 12.977817 14.761239 0 15.047295 0 13.264883 0 0 0 2644.0645@3.0829906 0 0 0 0 0 0 0 0 0 324.1897@6.385964 0 14.718373 0 12.968307 0 0 0 0 0 2634.5632@3.2649908 0 0 0 0 0 0 0 0 0 C8 H13 N11 O3 18.68254 17.739807 0 17.252785 14.388959 0 0 0 0 346.9938@6.8079576 0 0 11.493855 11.452242 0 0 0 0 0 1425.0367@2.3559937 0 0 0 0 0 0 0 0 0 1376.0308@3.3339891 16.236462 16.130531 0 15.968374 0 16.198694 0 0 15.99243 177.046@3.6479886 0 0 0 0 0 0 0 0 0 1705.0249@3.3119917 0 0 0 0 0 0 0 0 0 1106.2708@3.351989 14.893823 15.1970625 0 0 0 0 0 0 14.576426 642.1553@8.672942 0 0 13.352044 0 12.967046 0 0 0 0 513.0096@6.8159637 0 13.710914 0 13.949826 0 0 0 0 0 162.9133@7.5819645 15.557643 0 0 0 0 15.866071 0 0 14.771747 503.1339@7.461956 0 14.035401 12.183635 14.225282 0 0 0 0 0 1413.2856@2.3659945 0 15.962308 0 0 0 0 0 0 16.10218 1384.4333@3.3289893 14.230696 14.40574 0 14.279756 0 13.561646 0 0 13.877955 985.2712@3.853986 0 0 0 0 0 0 0 0 0 981.6848@3.18399 0 0 0 15.924929 0 0 0 0 16.130249 513.01@7.1939583 0 13.768598 0 14.013147 0 0 0 0 0 335.0083@2.7979925 0 0 0 0 15.195987 0 15.79096 0 0 2190.5393@3.311993 0 0 0 0 0 0 0 0 0 1080.1318@7.3199577 14.066425 0 0 0 0 0 0 0 14.046699 541.9898@2.7829924 0 0 14.102878 0 14.989039 0 14.746408 0 0 812.0973@3.841987 0 0 0 14.480474 0 0 0 0 0 1459.4388@3.3339891 14.979202 14.300853 0 14.614365 0 14.436191 0 0 14.583906 602.2972@4.0879836 14.303424 13.34499 0 0 0 14.017157 0 0 13.700439 2349.0466@3.3439896 0 0 0 0 0 0 0 0 0 162.014@2.5419939 0 0 0 17.48674 0 17.640415 0 0 17.27192 159.9448@6.654968 0 13.161132 0 0 0 13.103125 0 0 0 Cefuroxime null 6.806961 19.24959 15.898389 15.974369 16.152899 15.673805 14.183402 0 0 0 436.0901@1.089999 0 11.909143 0 0 13.495979 12.373408 14.253478 0 12.441648 419.0199@5.9769692 0 14.120238 0 12.951649 0 14.042172 0 0 13.919329 391.8782@7.524956 15.100375 11.908768 15.787724 0 15.347137 0 0 0 14.433194 3264.097@3.3339925 0 0 0 0 0 0 0 0 0 1327.8358@3.3209887 14.109341 14.360367 0 0 0 14.320236 0 0 0 313.973@2.0299957 14.372866 0 0 0 14.146807 0 0 0 14.602293 2645.058@3.353989 0 0 0 0 0 0 0 0 0 789.9833@1.2629985 0 0 0 14.088539 0 0 0 0 0 246.9775@7.538954 0 13.933875 0 0 0 0 0 0 0 876.3454@3.341989 15.249447 15.479812 0 14.4485035 0 15.120399 0 0 15.015284 1084.2367@4.433982 13.327552 13.489096 0 13.561049 0 0 0 0 0 C35 H14 N15 O4 null 4.451982 16.202276 16.434513 12.092096 17.479788 14.974818 14.015067 0 0 0 1318.5352@3.3209891 16.960058 16.932331 0 16.642601 0 0 0 0 0 590.0374@2.1849942 0 0 0 0 0 0 0 0 0 334.1155@4.4519815 0 0 0 13.966686 12.480033 0 0 0 0 1689.9401@3.340989 14.816383 14.766425 0 14.440156 0 0 0 0 14.753948 251.9557@2.7109928 0 0 0 0 0 0 13.731107 0 0 460.1782@7.137959 0 13.040461 0 13.63481 0 13.2579775 0 0 0 975.5098@6.232967 0 0 0 14.188356 0 0 0 0 0 261.079@6.5159636 0 12.723447 0 0 0 13.232421 0 0 0 639.0879@1.5569975 14.294189 14.600203 0 12.456867 0 13.517546 0 0 0 1523.242@3.3469892 15.801379 15.697049 0 0 0 15.570567 0 0 15.255214 841.0105@3.0699906 0 0 0 0 0 0 0 0 0 444.0952@5.647971 14.912936 15.65007 0 14.886935 0 0 0 0 0 1360.2845@3.3009923 0 0 0 0 0 0 0 0 0 368.9474@3.1669917 0 0 0 0 14.083812 0 0 0 0 392.2931@1.2639985 14.739728 13.6581 14.3899 12.559137 15.468274 0 0 0 0 282.0027@2.1159954 0 0 0 0 0 0 0 0 0 > limit null 6.808962 14.121858 11.50928 13.406604 11.986909 13.270295 0 0 0 0 644.0949@1.054999 0 11.323055 0 0 13.018722 11.861862 14.26158 0 11.857981 3138.0962@3.3149905 0 0 0 0 0 0 0 0 0 624.0269@1.066999 12.63004 13.574001 0 12.612177 0 13.06289 0 0 13.704228 289.0069@6.686961 0 0 0 0 0 0 0 0 0 623.2017@6.039973 13.470277 14.185418 0 0 0 13.78933 0 0 13.987353 754.1383@4.4609838 15.029717 15.21648 0 0 0 0 0 0 0 2535.6492@3.343991 0 0 0 0 0 0 0 0 0 C22 H23 O7 null 1.166999 0 11.831307 0 0 12.522827 0 0 0 0 3136.428@3.32599 0 0 0 0 0 0 0 0 0 210.0116@1.6529971 0 0 0 0 0 0 0 0 0 928.0179@3.338989 14.674745 14.623996 0 0 0 14.765855 0 0 13.650827 1031.0247@3.3219893 15.015982 14.6091795 0 14.840877 0 14.875173 0 0 14.884266 811.0208@3.3289893 0 0 0 13.020285 0 0 0 0 13.383299 1522.6505@3.3449895 14.708545 15.07184 0 14.232271 0 14.60438 0 0 13.8253565 3207.4595@3.3499873 0 0 0 0 0 0 0 0 0 1292.7838@3.3179905 0 14.342282 0 0 0 0 0 0 0 255.9286@7.6479506 0 0 16.615356 0 0 0 0 0 0 2798.0713@2.3409946 0 0 0 0 0 0 0 0 0 1512.445@3.3339891 14.728453 15.014674 0 14.219243 0 14.974684 0 0 14.40594 693.6766@3.2989893 0 14.275179 0 14.080483 0 14.609237 0 0 14.343671 1893.0339@2.5119936 0 0 0 0 0 0 0 0 0 2161.5354@3.340992 0 0 0 0 0 0 0 0 0 2183.0466@3.3139918 0 0 0 0 0 0 0 0 0 3194.4294@3.336992 0 0 0 0 0 0 0 0 0 526.0451@3.15499 0 0 0 0 13.262241 0 0 0 0 2637.0674@2.5539942 0 0 0 0 0 0 0 0 0 1295.5221@3.306989 16.378769 16.210043 0 16.113764 0 16.231052 0 0 15.942858 2202.4265@6.813968 0 0 0 0 0 0 0 0 0 580.0702@4.4559817 0 0 13.308196 0 14.371096 0 0 0 0 446.0529@3.8499851 0 0 0 0 0 0 0 0 0 2694.0664@3.065991 0 0 0 0 0 0 0 0 0 1033.3582@3.2559893 15.878769 15.456418 0 15.195104 0 15.620964 0 0 15.344643 188.9486@5.9819703 0 0 0 0 13.22581 0 13.219774 0 0 1294.53@3.311989 0 15.438337 0 15.553299 0 0 0 0 15.564328 1171.1523@5.6979733 13.392586 13.913637 0 13.052398 0 13.951921 0 0 14.068442 1344.723@7.1589594 14.626907 13.781053 0 12.195065 0 0 0 0 0 2747.0708@2.4559934 0 0 0 0 0 0 0 0 0 1595.2103@3.2679892 15.338284 0 0 0 0 0 0 0 14.816383 3210.7698@3.2909904 0 0 0 0 0 0 0 0 0 926.4939@7.2869573 12.240494 14.382691 0 13.494356 0 14.133864 0 0 0 2184.044@3.3079922 0 0 0 0 0 0 0 0 0 396.9773@4.100983 0 12.137952 0 12.532113 0 13.937925 0 0 0 2672.0603@3.3159916 0 0 0 0 0 0 0 0 0 1365.4318@5.6899753 13.527722 13.721847 0 13.179443 0 13.82635 0 0 13.812378 2797.584@3.0529919 0 0 0 0 0 0 0 0 0 1027.52@3.3139918 14.048912 14.372457 0 0 0 13.832495 0 0 12.934613 494.2316@4.086986 13.666557 13.068443 0 13.509032 0 13.349558 0 0 13.352181 1376.1938@7.3049564 0 13.800192 0 13.57613 0 13.890169 0 0 0 5,6-Dihydrouridine 14.086883 13.87479 11.730045 13.671209 0 13.750813 0 0 0 1322.5298@3.0809908 0 0 0 0 0 0 0 0 0 821.2896@10.075933 0 0 0 15.870629 0 0 0 0 0 2350.0474@3.3239915 0 0 0 0 0 0 0 0 0 112.0272@1.6829972 0 0 0 0 0 0 0 0 0 156.9586@2.667993 15.497229 15.325411 0 0 0 0 0 0 0 308.9224@2.6839926 0 0 15.905175 0 15.692834 0 15.610938 0 0 944.0203@2.3069944 0 0 0 0 0 0 0 0 0 2796.5686@3.146994 0 0 0 0 0 0 0 0 0 > limit null 4.4459805 13.484697 13.341935 0 13.856814 0 0 0 0 0 494.9413@3.8549857 0 0 0 12.529675 0 0 0 0 0 1223.4314@3.053991 0 0 0 0 0 0 0 0 0 197.884@3.5839884 0 0 0 0 14.745622 13.038576 0 0 0 558.2715@3.7439868 12.324743 12.043711 0 0 0 13.358515 0 0 12.794821 3172.7583@3.33499 0 0 0 0 0 0 0 0 0 317.8966@7.5939546 0 0 12.97871 0 0 0 0 0 0 1019.5341@6.2409663 0 0 0 14.195065 0 12.641375 0 0 0 285.1059@6.882961 0 13.2348175 0 13.578491 0 0 0 0 0 290.957@7.186957 0 0 0 14.126785 0 13.023235 0 0 0 3245.4404@3.341992 0 0 0 0 0 0 0 0 0 1064.267@6.7909627 0 13.2537 0 13.881687 0 0 0 0 0 1429.2756@3.347989 0 15.353388 0 15.261654 0 0 0 0 15.287964 438.11@6.802961 0 13.593275 0 13.849405 0 0 0 0 0 259.0453@2.1869955 0 0 0 0 0 13.467096 0 0 13.550025 2376.0505@3.0729916 0 0 0 0 0 0 0 0 0 1214.0276@3.3399887 14.812929 14.858563 0 14.579552 0 0 0 0 14.534972 2555.579@3.3369887 0 0 0 0 0 0 0 0 0 283.0912@3.5809877 13.625481 14.418973 0 13.6322 0 13.705848 0 0 0 C4 H4 N4 O2 null 1.5479975 18.60714 18.578571 16.438435 17.666307 15.665919 18.410984 0 0 0 911.2033@6.607964 0 12.903317 0 14.576957 0 0 0 0 0 526.0316@3.743987 0 0 0 14.628844 0 0 0 0 0 948.4902@6.202967 14.929767 15.441226 0 13.415874 0 16.488468 0 0 13.968216 852.7635@3.3289895 16.074245 15.776124 0 15.802163 0 0 0 0 15.607821 315.2037@3.6059873 0 0 0 13.687157 0 0 0 0 0 1345.5381@2.5479944 0 0 0 0 0 14.326289 0 0 0 1251.7007@6.6979604 14.013236 0 0 11.466586 0 0 0 0 13.406073 366.1256@2.8499918 0 0 0 0 13.407665 0 0 0 0 3204.7288@6.798964 0 0 0 0 0 0 0 0 0 197.8836@1.2759986 12.274379 0 0 14.033939 0 13.200286 0 0 12.76963 1543.239@3.3319898 14.959822 14.606636 0 14.469579 0 0 0 0 14.348728 786.5145@3.3239887 13.832396 13.873924 0 14.338667 0 13.925925 0 0 14.176017 697.0087@3.320989 16.825867 16.637686 0 16.485058 0 16.711924 0 0 16.511538 1151.322@5.986967 0 14.037033 0 13.278449 0 13.673531 0 0 0 1426.5391@2.5229936 0 16.170258 0 0 14.646165 0 14.225433 0 0 449.1597@6.545965 0 15.105418 0 14.908064 0 0 0 0 0 483.1838@3.910988 13.9355345 12.78402 0 0 0 0 0 0 0 1116.4792@5.6969786 13.5068035 0 0 0 0 0 0 0 14.011227 192.0237@1.9759963 0 0 14.278377 0 15.04354 15.859534 13.599564 0 0 468.0866@3.15499 0 0 0 0 12.821176 0 0 0 0 1373.0374@2.5169935 0 0 0 0 15.637022 0 0 0 0 835.6858@3.306989 14.764147 14.898696 0 13.045759 0 14.231446 0 0 14.387008 C16 H18 N11 O6 S 12.174613 13.163335 0 13.9151325 13.033595 0 0 0 0 1373.5355@2.5069935 0 0 14.073388 0 15.316494 0 13.656871 0 0 133.0186@6.724962 0 0 0 0 0 15.404908 0 0 0 1309.0342@3.3059893 0 0 0 15.706361 0 15.936362 0 0 15.6494255 300.8278@4.470982 0 0 0 14.160422 0 0 0 0 0 2056.0303@3.3039918 0 0 0 0 0 0 0 0 0 246.1181@6.7919617 13.566529 14.301282 0 13.805945 0 0 0 0 0 499.0417@3.822986 15.336158 14.823217 0 0 0 0 0 0 0 450.0773@7.805951 0 0 0 0 0 0 0 0 0 401.1535@7.1949587 12.853309 13.901811 0 13.919235 0 0 0 0 0 931.7681@3.0339909 0 0 0 0 0 0 0 0 0 384.9972@1.6829972 0 0 0 12.626622 0 13.794314 0 0 0 1685.2366@3.3289886 0 11.733863 0 12.153868 0 11.467096 0 0 0 826.4407@5.993967 14.579257 15.296451 11.300352 13.654748 0 15.361292 0 0 13.388555 1621.0381@3.2969906 14.754887 0 0 0 0 0 0 0 0 1226.0243@3.3589911 14.51027 14.304636 0 0 0 14.441453 0 0 14.245998 589.0462@1.0799994 0 11.950556 12.377481 0 13.201358 11.367961 14.093088 0 11.330357 2855.0715@2.3989942 0 0 0 0 0 0 0 0 0 520.1613@7.0309596 13.340823 14.035915 0 14.249632 0 0 0 0 0 1222.2312@3.3449895 14.895528 14.562898 0 14.724354 0 14.048912 0 0 14.482807 2638.0635@2.2239952 0 0 0 0 0 0 0 0 0 1895.0325@2.5019922 0 0 0 0 0 0 0 0 0 2838.0615@3.3339915 0 0 0 0 0 0 0 0 0 351.0312@5.975973 13.190442 13.95174 0 12.694576 0 14.0574 0 0 14.164121 654.1969@4.4409823 12.235415 12.794009 0 13.226714 0 0 0 0 0 1397.4417@5.695972 13.25724 13.408065 0 0 0 13.758744 0 0 13.725579 218.0786@6.8179607 0 13.709084 0 14.16679 0 0 0 0 0 2876.2048@0.64900017 0 0 0 0 0 0 0 0 0 1555.0428@3.340989 15.485138 15.397842 0 15.218563 0 0 0 0 15.076064 2870.629@6.8019676 0 0 0 0 0 0 0 0 0 112.0167@1.6209987 0 0 0 0 0 0 0 0 0 5-Hydroxysulfadiazine 0 12.372866 0 13.604437 0 13.375447 0 0 0 718.0514@1.0399992 12.032045 13.663335 12.502583 12.2697115 13.193988 13.556387 14.090774 0 13.724194 930.0152@3.2679892 0 0 0 13.292752 0 14.138911 0 0 0 335.0122@2.3119957 0 0 0 0 0 0 0 0 0 2691.0657@2.558992 0 0 0 0 0 0 0 0 0 801.192@4.4459815 13.973877 14.100087 0 0 0 0 0 0 0 1086.2408@4.465982 13.361807 13.691308 0 13.397809 0 0 0 0 0 2077.5476@3.3289914 0 0 0 0 0 0 0 0 0 695.0117@3.2419894 0 0 0 0 0 0 0 0 16.45216 343.2361@3.7989867 0 0 0 13.670546 0 0 0 0 0 363.8824@6.8159614 0 0 14.105336 11.689562 0 0 0 0 0 1414.0334@2.6669931 0 0 13.244066 0 0 0 0 0 14.516253 1013.2578@6.228967 11.33818 13.926203 0 0 0 12.580729 0 0 13.199825 434.0498@6.642967 14.011751 0 0 0 0 0 0 0 13.552669 1087.4178@6.2289658 0 14.08622 0 0 0 13.175862 0 0 12.692833 1033.2946@4.4489827 13.6185 13.823566 0 12.378023 0 0 0 0 0 486.1335@4.459981 0 0 0 13.254143 0 0 0 0 0 1080.5682@6.8269615 13.90501 13.695555 0 12.686062 0 14.130893 0 0 0 1016.3441@6.228967 11.493355 14.083646 0 0 0 13.026696 0 0 13.50668 2797.7349@3.2739923 0 0 0 0 0 0 0 0 0 381.9138@2.4039946 0 0 14.017157 0 11.669329 0 14.606059 0 0 436.1017@5.8459697 12.554109 0 0 13.451597 0 12.825157 0 0 13.33804 C17 H7 N7 O8 12.733227 12.673088 0 0 0 0 0 0 0 641.2108@5.984969 12.82893 13.660888 0 14.778436 0 15.910877 0 0 13.629583 435.1439@6.6519628 0 13.668552 0 13.986554 0 0 0 0 0 471.0912@2.577993 0 0 0 0 0 0 13.004922 0 0 624.1664@1.0539993 0 0 0 0 11.475734 0 12.485578 0 0 1109.0221@3.320989 14.048657 14.207472 0 13.95092 0 13.920726 0 0 13.909705 1640.0532@3.3229876 0 0 0 0 0 0 0 0 0 3171.7627@3.2159936 0 0 0 0 0 0 0 0 0 429.0502@2.0119963 0 0 0 14.216215 0 14.302425 0 0 14.209987 2719.069@3.3069918 0 0 0 0 0 0 0 0 0 633.1527@7.106959 12.582377 14.064574 0 13.49085 0 0 0 0 0 1032.6919@3.2839892 15.222871 15.408097 0 14.604958 0 15.274123 0 0 14.972531 279.9092@0.9389993 0 0 12.693486 13.549304 12.779719 0 12.801909 0 13.595957 C22 H41 N7 O14 0 0 13.644307 11.5068035 14.898554 11.906138 0 0 0 1124.5934@6.8189626 0 14.616894 0 13.097867 0 14.872915 0 0 12.878434 947.516@2.551994 15.004483 0 14.906468 14.570745 13.365776 15.241462 12.061372 0 0 2697.5576@3.187993 0 0 0 0 0 0 0 0 0 3286.0967@3.3569894 0 0 0 0 0 0 0 0 0 782.0156@6.4049635 0 14.844264 0 14.6100445 0 0 0 0 0 1417.2657@3.3009894 16.007574 15.99161 0 0 0 16.071274 0 0 15.951557 562.0525@1.6659974 14.196526 14.447019 0 0 0 0 0 0 0 3243.751@3.2879896 0 0 0 0 0 0 0 0 0 264.8611@2.052996 13.053078 0 13.98602 0 13.330777 0 13.665559 0 0 455.9776@1.066999 12.306631 13.272047 0 12.239002 0 13.034455 0 0 13.697836 1174.274@3.3289912 15.783101 15.68014 0 0 0 15.480443 0 0 15.489283 681.9988@1.0569992 12.6827755 13.932584 0 12.647684 0 13.352458 12.123475 0 14.043283 237.0986@3.8899856 14.315079 13.681238 0 0 0 0 0 0 0 2159.045@2.5159926 0 0 0 0 0 0 0 0 0 826.4413@5.9519696 14.579257 15.296451 11.650602 15.412868 0 15.081942 0 0 13.388555 842.1827@4.453982 0 0 11.726644 0 13.948824 0 0 0 0 1944.0385@3.0579908 0 0 0 0 0 0 0 0 0 2160.5388@3.080992 0 0 0 0 0 0 0 0 0 390.0344@6.7989616 0 13.010528 0 13.840188 0 0 0 0 0 2181.5505@3.3379922 0 0 0 0 0 0 0 0 0 1080.2686@3.318989 0 0 0 0 0 0 0 0 0 1192.4218@3.320989 14.040804 12.566054 0 0 0 13.995414 0 0 12.995943 1704.0214@3.3419902 0 0 0 0 0 0 0 0 0 1674.0352@2.591993 0 0 0 0 0 0 0 0 0 374.1221@1.1689992 0 0 0 0 12.588948 0 0 0 0 639.8271@5.782979 13.37368 13.853408 0 0 0 13.919142 0 0 13.687923 698.3376@3.3219893 15.4602 15.186231 0 14.866023 0 15.166477 0 0 15.09255 1510.4185@5.6899657 13.4607115 13.920912 0 13.206709 11.891405 14.043027 12.108198 0 14.025313 1416.6392@3.3499892 0 15.675158 0 0 0 15.632057 0 0 15.081775 2857.0745@2.4829931 0 0 0 0 0 0 0 0 0 782.415@5.9089694 0 0 0 14.495169 0 13.938018 0 0 0 344.0603@1.101999 0 12.381814 0 0 12.247928 12.794213 13.997355 0 12.501339 1318.0352@2.2969944 0 0 0 0 0 0 0 0 0 1267.6919@3.3539886 0 0 0 0 0 15.059133 0 0 0 501.216@6.3939657 0 0 0 13.686938 0 0 0 0 0 C20 H25 N6 O10 12.920725 0 0 0 12.504322 0 0 0 0 809.8423@5.8969326 0 14.080401 0 12.995414 0 13.858466 0 0 0 1323.029@3.340989 15.99274 15.817108 0 15.674137 0 0 0 0 15.774607 1011.7744@2.9429915 0 11.906138 0 0 0 0 0 0 0 730.1727@6.0729685 14.008954 12.708006 0 0 0 0 0 0 0 990.5065@8.610945 11.995414 14.433651 0 12.4550705 0 0 0 0 0 357.1777@1.6499975 0 0 0 0 0 0 0 0 15.926318 3338.0952@3.3239915 0 0 0 0 0 0 0 0 0 710.1343@3.9009857 0 0 0 14.469896 0 0 0 0 0 2751.0671@3.065991 0 0 0 0 0 0 0 0 0 2643.0552@2.5289938 0 0 0 0 0 0 0 0 0 2320.0522@3.3259926 0 0 0 0 0 0 0 0 0 865.5153@3.2889898 14.871568 14.655026 0 13.981745 0 14.709946 0 0 14.186501 1513.6385@3.3159897 12.06407 12.391781 0 12.617007 0 13.326149 0 0 12.70239 1234.0289@3.2959895 0 0 0 15.142625 0 0 0 0 15.054307 2371.0576@2.539992 0 0 0 0 0 0 0 0 0 1168.6173@6.8049617 15.95265 15.154462 11.942148 13.876709 12.004923 16.165771 0 0 15.03239 1456.8502@3.3099895 0 0 0 15.040333 0 0 0 0 14.246889 1898.0271@3.3219922 0 0 0 0 0 0 0 0 0 251.0806@3.7249908 0 0 0 0 0 0 0 0 0 948.4886@6.228967 14.929767 15.441226 0 14.875846 0 16.488468 0 0 13.968216 420.1769@3.588989 13.596423 13.574239 0 12.572227 0 13.8412695 0 0 13.081983 1896.515@3.3309906 0 0 0 0 0 0 0 0 0 1265.7009@3.267991 13.595025 0 0 0 0 0 0 0 0 2508.0632@3.3299894 0 0 0 0 0 0 0 0 0 1551.407@5.689966 13.147364 13.693487 0 13.083313 0 13.936914 0 0 13.645321 1556.4504@3.325989 14.986286 14.793349 0 14.252739 0 14.840187 0 0 14.485452 691.1882@6.0439687 13.120562 13.914292 0 0 0 13.106727 0 0 13.549786 646.3227@4.3819823 12.910456 12.514714 0 0 0 13.771387 0 0 13.967857 428.2262@6.398967 12.76176 13.717676 0 13.316565 0 13.739886 0 0 11.985843 198.0141@3.4339921 0 0 0 0 13.890549 0 0 0 0 1402.0337@3.311989 16.59196 0 0 16.2577 0 0 0 0 16.37538 584.1342@1.063999 0 0 0 0 12.312883 11.792789 13.962444 0 0 583.1562@6.2349677 12.989039 13.836445 0 0 0 0 0 0 0 979.6917@3.2439897 0 15.708868 0 15.416863 0 15.519698 0 0 15.584757 444.0953@5.8629704 0 15.642841 0 12.00808 0 0 0 0 0 C7 H2 N3 S 0 0 13.609409 14.056299 12.837825 0 0 0 0 396.0735@6.8319626 0 0 0 0 0 0 0 0 0 3223.0994@3.3339906 0 0 0 0 0 0 0 0 0 678.0274@1.0389991 12.154502 13.6343565 0 12.7509165 11.807757 13.768184 12.849992 0 13.973517 448.0922@6.799963 0 13.592223 0 13.62388 0 0 0 0 0 882.4669@7.269958 12.291171 14.14426 0 12.82754 0 13.785759 0 0 0 115.0634@6.3799677 14.831901 17.838398 0 17.066153 0 0 0 0 0 235.8594@7.6789575 0 0 0 0 0 13.700114 0 0 0 655.8016@5.7949715 13.375311 13.734075 0 0 0 13.824362 0 0 13.576484 1521.8451@3.3349888 15.612581 15.3955 0 14.65178 0 15.2362385 0 0 14.829921 C10 H24 N3 O2 S 12.551469 0 0 12.570805 13.121371 12.765699 0 0 0 690.3495@4.6789827 13.939029 12.151334 0 0 0 12.973877 0 0 13.496355 2154.0486@2.5019925 0 0 0 0 0 0 0 0 0 > limit null 6.794961 15.988041 15.117602 14.589358 13.085805 13.273212 0 0 0 0 484.9517@5.8309703 12.925184 12.061708 0 13.193988 0 13.036001 0 0 13.578255 416.9633@5.8229704 12.336786 0 0 13.54436 0 12.100333 0 0 12.996651 1073.6158@6.2429667 13.315574 14.137472 0 12.514714 0 13.504696 0 0 0 490.2189@3.4089887 0 0 0 13.866409 0 0 0 0 0 279.9375@6.5309625 0 0 0 0 0 0 0 0 0 2206.0552@3.3289914 0 0 0 0 0 0 0 0 0 197.8836@3.0529907 0 0 0 0 13.847058 0 0 0 0 1013.5182@3.3319898 14.625767 14.449343 0 13.9181185 0 0 0 0 14.2800455 837.0163@2.510993 0 0 0 0 0 0 14.977727 0 0 1091.235@6.7969623 14.129122 14.931707 13.554709 14.709407 11.66578 0 0 0 0 786.1976@7.0849624 13.375447 0 12.711882 0 12.55267 0 0 0 13.612753 245.162@4.282983 0 0 0 13.342491 0 0 0 0 0 1414.0349@2.3459945 0 0 0 0 0 0 0 0 0 2106.046@2.4999912 0 0 0 0 0 0 0 0 0 1348.5323@3.0979905 0 0 0 0 0 0 0 0 0 2958.088@3.3089898 0 0 0 0 0 0 0 0 0 1151.6147@6.6239624 0 0 0 14.963077 0 0 0 0 0 2611.059@3.3399894 0 0 0 0 0 0 0 0 0 2889.749@3.2989922 0 0 0 0 0 0 0 0 0 1867.0259@3.3349898 0 0 0 0 0 0 0 0 0 572.0763@5.8499665 13.193679 12.952923 0 13.732168 0 13.53819 0 0 13.874885 878.2419@7.02496 0 13.93627 0 13.549423 0 0 0 0 0 1185.5251@5.9849687 0 13.35865 0 13.3195305 0 13.79472 0 0 11.668442 1309.434@3.340989 14.667499 15.137832 0 14.485955 0 14.926574 0 0 14.7804365 552.2092@1.1169993 0 0 0 0 0 0 0 0 0 3193.7656@3.3169916 0 0 0 0 0 0 0 0 0 1192.0265@3.320989 15.287929 15.615429 0 14.699139 0 0 0 0 0 C21 H16 N11 O14 S 13.7020645 14.07573 0 12.6404705 0 12.965604 0 0 0 1394.0365@3.3139892 14.931754 14.802416 0 14.09127 0 14.560811 0 0 14.33978 220.116@8.738943 16.023148 0 14.551708 15.317659 0 0 0 0 0 2580.069@3.3319917 0 0 0 0 0 0 0 0 0 450.0501@3.8229861 16.769695 14.890121 0 15.283305 0 0 0 0 0 1681.0236@2.510992 0 0 0 0 0 0 0 0 0 1225.4286@3.323989 15.207167 15.145534 0 14.916392 0 15.09869 0 0 14.683872 2805.5627@3.3309913 0 0 0 0 0 0 0 0 0 363.8825@6.7919617 0 0 14.375446 15.221171 13.429276 12.746934 0 0 0 3190.1033@3.3069918 0 0 0 0 0 0 0 0 0 762.1717@4.447983 0 0 0 0 13.868823 0 0 0 0 930.7691@3.2719924 0 0 0 0 0 0 0 0 0 820.0211@3.3299894 14.282292 14.651556 0 14.264003 0 14.381814 0 0 13.766943 1465.4294@5.689974 13.1430645 13.596073 0 13.098361 0 13.871425 0 0 13.8253565 1208.1418@1.5469978 13.472818 13.832296 0 12.324743 0 12.579316 0 0 0 1700.5349@3.036991 0 0 0 0 0 0 0 0 0 1623.0385@3.3219893 16.094345 15.781846 0 15.866579 0 15.989196 0 0 15.592778 270.0344@1.8589966 13.576366 13.502956 0 0 0 0 0 0 0 1461.0901@5.69297 13.328114 13.823367 0 12.999119 0 13.996915 0 0 13.876709 1330.2465@3.311989 0 0 0 0 0 0 0 0 0 910.5227@1.1129993 0 0 0 0 0 0 0 0 0 1107.5865@6.5229635 0 0 0 14.795229 0 0 0 0 0 556.1093@4.442982 0 0 13.317977 0 13.628218 0 0 0 0 2007.3374@7.26196 0 0 0 0 0 0 0 0 0 904.4632@6.1119666 14.171333 14.418907 0 14.325306 0 13.470024 0 0 0 379.0568@1.102999 0 0 11.381543 0 0 0 0 0 0 2689.0723@2.538994 0 0 0 0 0 0 0 0 0 397.0948@7.4819555 0 13.6114855 0 13.46837 0 0 0 0 0 1512.8438@3.3229892 0 14.776484 0 14.353215 0 14.94855 0 0 0 1567.0247@3.3339915 0 0 0 0 0 0 0 0 0 1391.0375@3.3249876 0 0 0 14.626451 0 0 0 0 14.761655 352.1094@7.277957 0 12.63934 0 13.553029 0 0 0 0 0 1373.0356@2.5189934 0 0 14.789432 0 0 0 11.460968 0 0 1524.6439@3.341989 14.479086 14.678599 0 14.789686 0 14.340893 0 0 14.293975 602.3044@4.4449816 0 0 0 12.561526 12.8303175 0 0 0 0 1438.4282@5.6979723 13.336785 13.538552 0 13.445532 0 13.738515 0 0 13.871521 266.8596@2.0589957 0 0 13.752694 0 0 0 13.259302 0 0 1066.6492@8.580943 0 12.348175 0 13.839696 0 11.7972555 0 0 0 1320.0342@2.5219927 0 0 16.27981 16.407848 0 0 0 0 16.771683 980.3534@3.0809908 0 0 0 15.734419 0 0 0 0 0 1051.022@2.3739939 0 0 0 0 0 0 0 0 0 3169.1006@3.3209903 0 0 0 0 0 0 0 0 0 2582.5647@3.3089917 0 0 0 0 0 0 0 0 0 389.9458@7.201958 0 12.870364 0 13.835853 0 13.154976 0 0 0 997.5292@6.0959725 0 13.15371 0 13.580023 0 13.370143 0 0 0 839.5271@2.5499935 0 0 0 14.19368 13.09869 0 0 0 0 2317.0571@3.0449908 0 0 0 0 0 0 0 0 0 2210.0496@3.0579908 0 0 0 0 0 0 0 0 0 2377.0537@3.3589907 0 0 0 0 0 0 0 0 0 2690.0786@2.4459927 0 0 0 0 0 0 0 0 0 2824.578@3.3319898 0 0 0 0 0 0 0 0 0 422.0841@6.058969 13.802718 13.295195 0 12.53065 0 13.074978 0 0 13.54279 2669.0625@3.3539915 0 0 0 0 0 0 0 0 0 228.0138@1.0979991 0 12.398477 0 12.186423 13.492479 0 14.694685 0 11.849405 291.0704@1.6259973 13.041659 12.430452 0 0 0 13.21204 0 0 0 2612.565@3.3119917 0 0 0 0 0 0 0 0 0 514.1636@6.8049607 15.697593 17.352655 11.718105 12.21947 0 12.639566 0 0 0 1413.454@3.324989 14.997269 14.333296 0 14.453142 0 14.18596 0 0 14.214319 1545.4481@3.3319898 14.437232 14.264076 0 13.407534 0 14.352043 0 0 13.5070505 1067.2725@3.1359906 0 0 0 0 0 0 0 0 0 875.6802@3.2379897 0 0 0 15.272485 0 0 0 0 15.3856945 420.1336@4.445981:2 0 0 14.487903 14.69588 15.173522 0 0 0 0 3110.4817@3.3239915 0 0 0 0 0 0 0 0 0 1892.5253@2.4959927 0 0 0 0 0 0 0 0 0 852.2651@3.28999 16.199673 0 0 15.623767 0 0 0 0 0 1281.3898@4.441982 13.849601 12.422065 0 13.015241 0 0 0 0 0 C9 H N2 O8 S 0 0 13.653628 13.690653 0 0 0 0 0 650.0996@1.0699993 0 0 12.548821 0 13.108524 0 13.747877 0 0 873.0171@3.3029897 15.593567 15.532326 0 15.443915 0 15.775558 0 0 15.443008 221.0714@4.119983 13.666446 13.074308 0 0 0 0 0 0 0 1394.2314@3.3159897 13.717998 14.255766 0 13.770871 0 0 0 0 12.018896 203.9349@7.573066 0 0 14.7688055 0 13.958824 16.112114 0 0 0 541.1885@3.4379885 0 0 0 12.919795 13.300209 0 0 0 0 1424.0425@3.0289905 0 0 0 0 0 0 0 0 0 92.9749@2.2979949 0 0 14.756556 0 0 15.9039755 14.521723 0 0 1068.742@6.793963 0 13.808864 0 13.417852 0 0 0 0 0 166.0464@6.3899703 0 14.571338 0 14.043711 0 0 0 0 0 2777.515@5.6999702 0 0 0 0 0 0 0 0 0 null 2.015996 14.938017 14.832149 13.854575 0 12.12606 14.61016 0 0 0 552.9391@5.834971 12.837234 12.329516 0 12.513727 0 12.999647 0 0 13.558899 750.3499@10.015931 14.25296 14.817134 0 12.837628 0 0 0 0 0 299.1198@6.8599615 17.153473 18.7675 0 0 0 0 0 0 0 256.0699@3.1509905 0 0 0 0 13.859728 0 0 0 0 1449.2402@3.340989 14.952742 14.915506 0 14.727123 0 13.80191 0 0 14.05401 1233.795@5.6999745 12.918863 13.116019 0 12.308339 0 13.465948 0 0 13.5069275 1233.4291@3.3059874 0 0 0 0 0 0 0 0 0 C20 H13 N9 O17 13.845098 13.807858 0 13.155767 0 13.928981 0 0 0 731.0109@3.2659895 0 14.77633 0 15.1798315 0 0 0 0 15.364716 448.1009@6.5759635 0 12.915319 0 13.303353 0 13.393658 0 0 0 1632.7096@5.692967 13.027733 13.407799 0 13.215381 11.743152 13.64611 11.681678 0 13.558063 1380.3784@7.0249634 11.504323 13.50668 0 0 0 14.155847 0 0 13.5207405 766.166@4.456987 0 0 0 0 13.348175 0 0 0 0 2853.0752@2.5189922 0 0 0 0 0 0 0 0 0 782.415@5.862969 0 0 0 14.906326 0 13.80181 0 0 12.981031 1292.0342@3.0569906 0 0 0 0 0 0 0 0 0 C11 H13 Cl2 N12 O4 13.359337 13.55411 13.652733 13.668664 15.747668 0 0 0 0 211.9382@7.1229596 0 13.594791 12.200592 0 12.557942 11.6289015 13.759056 0 0 1107.5863@6.563964 0 0 0 14.795229 0 0 0 0 0 2670.0574@3.3369915 0 0 0 0 0 0 0 0 0 300.1448@5.979972 0 0 0 13.512 0 12.712097 0 0 12.304067 578.0542@6.927959 0 0 0 13.399546 0 0 0 0 0 515.2164@6.2409673 0 11.710376 0 13.318119 0 12.372593 0 0 0 2803.0676@3.032991 0 0 0 0 0 0 0 0 0 3067.692@3.32399 0 0 0 0 0 0 0 0 0 1392.0363@3.3349888 14.79218 15.058795 0 14.622337 0 15.148317 0 0 14.455584 1236.4099@5.9859695 0 13.759056 0 13.021153 0 13.64948 0 0 0 C7 H13 O9 nullnullnull 6.0629706 14.215609 15.306312 14.574534 0 14.41343 14.27066 11.957102 0 0 474.0945@7.1569643 0 13.755618 0 12.603163 0 12.624795 0 0 0 401.9892@3.1529906 0 0 0 0 12.480033 0 0 0 0 694.3442@3.3129892 15.697701 15.433096 0 14.987398 0 0 0 0 15.40238 714.3043@9.974936 0 0 0 0 0 0 0 0 0 319.127@9.979932 14.827491 15.172895 0 14.379242 0 0 0 0 0 1033.3588@3.2919893 15.878769 15.456418 0 0 0 15.620964 0 0 15.344643 389.0622@6.563964 0 13.629583 0 14.000264 0 13.751649 0 0 0 836.3504@3.2869892 15.903294 15.849478 0 15.447987 0 15.624967 0 0 15.528912 337.0626@1.6299974 13.640018 13.248521 0 0 0 0 0 0 0 2824.072@2.999991 0 0 0 0 0 0 0 0 0 2155.5498@3.3219898 0 0 0 0 0 0 0 0 0 415.1189@4.445986 0 0 0 0 13.44372 0 0 0 0 248.9686@1.1399987 0 13.396337 0 13.529553 0 13.642164 13.550747 0 13.034283 510.0668@6.825962 0 0 13.922864 13.762589 0 0 0 0 0 1031.5704@6.531963 0 13.743783 0 13.354386 0 13.823666 0 0 0 708.0704@5.979975 0 0 0 0 0 0 0 0 0 > limit null 4.448981 :3 12.836445 12.742519 0 13.43515 0 0 0 0 0 1253.5128@5.9899693 0 13.550987 0 12.872291 0 13.642278 0 0 0 2343.5579@3.032991 0 0 0 0 0 0 0 0 0 1374.0358@2.4649937 0 0 0 15.716498 14.284318 0 0 0 0 1078.5244@2.5419931 0 0 13.784636 0 12.965604 0 0 0 0 C12 H7 N4 O5 S 14.157189 0 0 14.745779 12.8645735 0 0 0 0 1619.3943@5.690975 12.821176 13.219471 0 12.5279665 11.622052 13.651388 0 0 13.370006 2189.037@3.3189898 0 0 0 0 0 0 0 0 0 2370.555@3.1639905 0 0 0 0 0 0 0 0 0 260.0475@2.617993 0 0 17.77653 14.546534 18.494677 0 17.891481 0 0 456.1093@6.0589733 13.051549 13.473832 0 12.575303 0 12.789738 0 0 13.281785 343.2359@3.5229878 0 0 0 15.471706 0 0 0 0 0 1733.0281@3.2799892 0 0 0 0 0 0 0 0 0 3121.088@3.3289917 0 0 0 0 0 0 0 0 0 1293.0308@3.057991 0 0 0 0 0 0 0 0 0 3193.0913@3.2959917 0 0 0 0 0 0 0 0 0 1256.0284@3.350989 14.526744 14.799484 0 13.504696 0 14.274305 0 0 13.310613 310.963@2.8149927 0 0 0 0 14.080483 0 13.616663 0 0 2128.5508@3.3239915 0 0 0 0 0 0 0 0 0 405.8931@7.6119547 0 0 0 0 0 0 0 0 0 215.9538@3.5829878 0 0 14.95819 0 0 0 0 0 0 3119.086@3.2919898 0 0 0 0 0 0 0 0 0 408.0455@4.4499817 0 0 0 13.11358 0 0 0 0 0 1670.0413@3.3259926 15.433031 0 0 0 0 0 0 0 0 1891.5343@2.5989962 0 0 0 0 0 0 0 0 0 1501.8447@3.3449895 13.271463 13.684968 0 12.461479 0 13.671209 0 0 11.644307 2135.541@3.1509914 0 0 0 0 0 0 0 0 0 1424.041@2.546994 0 0 0 0 0 0 0 0 0 3240.0957@3.3289895 0 0 0 0 0 0 0 0 0 155.9534@6.537964 0 13.44605 0 13.820079 0 0 13.11423 0 0 1394.3401@7.0579567 0 13.139871 0 0 0 13.481168 0 0 0 890.1875@7.07396 0 0 0 0 0 13.6893425 0 0 0 365.8963@7.694963 0 0 0 0 13.252073 0 0 0 0 801.2006@7.1039586 0 13.688578 0 12.977995 0 0 0 0 0 C13 H14 N O17 13.244959 13.550626 0 0 0 0 0 0 0 2324.6997@4.449988 0 0 0 0 0 0 0 0 0 3281.7466@3.2349937 0 0 0 0 0 0 0 0 0 1888.037@2.3069944 0 0 0 0 0 0 0 0 0 577.1482@6.046969 12.991698 12.969566 0 13.1339445 0 0 0 0 0 262.068@9.8379345 0 0 0 0 0 0 0 0 0 618.311@6.8149614 0 14.089203 0 12.41838 0 13.182549 0 0 0 932.0148@3.20799 0 13.967406 0 14.588187 0 0 0 0 0 1506.4171@5.6929708 13.058499 13.102139 0 13.024447 0 13.637644 0 0 13.703471 2873.2014@0.6459995 0 0 0 0 0 0 0 0 0 3337.093@3.3389919 0 0 0 0 0 0 0 0 0 437.8676@5.7929707 12.213711 12.741046 0 0 0 0 0 0 12.731956 897.1906@6.667963 0 0 0 13.201051 0 0 0 0 0 1029.5894@6.225967 13.059344 12.766736 0 12.583788 0 13.726219 0 0 0 1170.6191@6.8169694 15.692698 13.98121 0 13.350525 0 14.970645 0 0 13.080484 2562.556@3.3449917 0 0 0 0 0 0 0 0 0 1038.0168@3.3169897 14.886935 14.876757 0 14.746934 0 14.501402 0 0 14.498225 317.2196@5.0749745 0 0 0 13.325445 0 0 0 0 0 3097.4666@5.6979766 0 0 0 0 0 0 0 0 0 1546.7317@5.6889796 12.67132 13.393123 0 0 0 13.468624 0 0 13.255323 1019.684@3.361989 14.987841 14.487966 0 13.925925 0 13.568788 0 0 14.160738 979.0236@3.3089893 14.951603 15.057737 0 14.789788 0 15.138792 0 0 14.661667 3280.4778@3.3039916 0 0 0 0 0 0 0 0 0 1105.5217@2.9979913 12.700873 0 0 0 0 0 0 0 0 2696.0674@2.5329924 0 0 0 0 0 0 0 0 0 2805.0647@3.0569916 0 0 0 0 0 0 0 0 0 321.168@6.7109623 0 13.233919 0 13.433195 0 0 0 0 0 3280.1003@3.3399916 0 0 0 0 0 0 0 0 0 380.1042@6.0709705 0 12.931661 0 13.179286 0 0 0 0 0 1614.7194@5.6939874 12.899547 13.223248 0 0 0 13.51459 0 0 13.641601 1626.0297@3.3369896 15.137511 0 0 14.50165 0 14.349281 0 0 14.594732 C19 H12 N O12 S 0 13.42456 0 0 0 0 0 0 0 1569.3947@5.6899695 12.986908 13.087959 0 0 0 13.583788 0 0 13.637983 1334.5281@3.3349888 14.384513 14.661444 0 13.70466 0 0 0 0 14.510517 2112.517@4.4519815 0 0 0 0 0 0 0 0 0 1649.8708@3.2969892 0 15.122586 0 14.630893 0 0 0 0 0 1642.0562@5.6899705 12.788921 13.1766405 0 12.979604 0 13.630154 0 0 13.560332 1055.0186@3.036991 0 0 0 0 0 0 0 0 0 691.1399@5.8659706 0 0 0 0 0 12.730682 0 0 0 677.3478@3.3399887 14.636229 12.864766 0 12.69218 0 13.96398 0 0 14.079401 513.0104@6.6989627 0 12.173677 0 13.2730665 0 0 0 0 0 839.2635@3.0899906 0 0 0 0 0 0 0 0 0 1411.5426@3.2359917 0 0 0 0 0 0 0 0 0 710.1926@7.02096 0 14.190905 0 14.106727 0 0 0 0 0 906.4626@6.202967 11.524542 12.616549 0 11.557942 0 13.91905 0 0 0 1780.4012@6.795967 0 0 0 0 0 0 0 0 0 389.1022@6.24497 0 11.547376 0 12.927407 0 13.305206 0 0 0 C23 H14 O S4 0 0 0 13.443203 14.074978 0 0 0 0 973.0195@3.1379912 0 0 0 0 0 0 0 0 0 178.9096@7.2869573 0 16.232271 0 16.219622 0 16.564253 0 0 13.99815 620.9264@5.837974 12.458663 12.385593 0 0 0 13.115856 0 0 13.380597 2771.5483@5.6999702 0 0 0 0 0 0 0 0 0 247.0409@1.3629984 12.831901 11.894818 0 12.79218 12.937005 12.142746 0 0 0 461.0696@4.441981 0 13.063732 0 0 0 0 0 0 0 1891.0378@2.5279942 0 0 0 0 0 0 0 0 0 553.0966@4.444981 0 14.216367 0 0 0 0 0 0 0 2796.0798@2.5039954 0 0 0 0 0 0 0 0 0 2666.545@3.024991 0 0 0 0 0 0 0 0 0 1416.3391@4.452982 12.12606 11.762797 0 12.113743 0 0 0 0 0 1318.4384@3.33099 15.8292265 15.828781 0 0 0 0 0 0 0 1235.6263@3.320989 14.0426 13.846568 0 12.937557 0 13.618844 0 0 13.48079 1249.1549@7.292957 13.37436 0 0 0 0 0 0 0 13.609409 739.1031@3.1519904 0 0 0 0 12.27903 0 0 0 0 987.2714@3.8519862 0 0 0 0 0 0 0 0 0 1039.2764@3.315989 14.094325 0 0 13.099676 0 13.602351 0 0 0 1335.7863@3.3429892 0 0 0 14.344503 0 14.712742 0 0 0 696.0192@6.809962 13.145136 0 12.125736 0 12.529919 0 0 0 0 1438.434@3.3459895 14.741256 13.3600235 0 14.170395 0 14.591289 0 0 14.449794 3298.4507@3.3319917 0 0 0 0 0 0 0 0 0 2812.0735@3.3239915 0 0 0 0 0 0 0 0 0 172.0735@7.584955 0 0 0 0 13.622739 0 0 0 0 1423.0414@3.245991 0 0 0 0 0 0 0 0 0 730.1715@6.7689624 14.114148 14.302997 0 14.87128 0 0 0 0 0 538.2576@4.3919845 12.878818 11.648357 0 11.669771 0 12.611486 0 0 13.27903 1024.2764@6.7929597 0 13.228368 0 13.3175535 0 0 0 0 0 1664.0527@3.3039887 12.977459 13.548822 0 12.901433 0 0 0 0 0 511.0943@7.1619587 11.431498 12.857398 0 12.602931 0 0 0 0 0 C18 H23 N4 O14 S 0 12.820178 13.446438 11.759889 12.452242 12.298635 0 0 0 1413.2815@2.5389938 0 0 15.4165 15.455585 15.155333 0 13.470024 0 16.10218 336.0294@6.2289643 0 0 0 13.562838 0 13.422459 0 0 0 3229.0981@3.28099 0 0 0 0 0 0 0 0 0 1512.2343@3.3099895 0 14.870702 0 14.179753 0 0 0 0 0 2109.5283@3.3409889 0 0 0 0 0 0 0 0 0 2668.0576@3.25799 0 0 0 0 0 0 0 0 0 1401.0376@2.5389931 0 0 14.335251 0 0 0 0 0 0 860.4382@6.102968 14.05036 11.581201 0 12.029632 0 14.56093 0 0 12.802719 814.0948@4.4639816 13.758639 13.200286 0 0 0 0 0 0 0 352.8737@7.668955 0 0 14.456612 0 13.832396 0 0 0 0 1439.0356@3.3299894 14.541278 14.248891 0 13.648357 0 14.398276 0 0 14.242504 836.3512@3.24599 0 0 0 15.447987 0 0 0 0 15.528912 361.2466@5.3229733 14.828335 12.222493 0 13.319107 0 0 0 0 0 1886.0405@2.547532 0 0 0 0 0 0 0 0 0 2751.5632@3.235991 0 0 0 0 0 0 0 0 0 686.2095@6.7899623 15.112276 20.801643 14.010529 21.160936 0 0 0 0 0 1374.1927@7.2869616 0 0 0 0 0 14.026005 0 0 0 279.9372@5.961968 0 0 0 0 11.9939995 0 0 0 0 2618.0693@3.320993 0 0 0 0 0 0 0 0 0 420.0843@7.2019587 0 0 0 0 0 0 0 0 0 448.1151@3.8629863 0 0 0 13.986287 0 0 0 0 0 1025.5764@8.583945 0 13.372185 0 13.554949 0 12.357827 0 0 0 1346.533@2.5389938 0 0 0 0 0 0 0 0 0 646.0419@6.0299697 12.796243 13.2772875 0 0 0 0 0 0 0 632.2344@3.7019873 13.347067 12.83605 0 11.972261 0 0 0 0 0 1479.044@3.278989 0 14.707306 0 14.378769 0 0 0 0 0 1051.0212@2.5229936 0 0 15.625338 0 0 0 14.0809 0 0 1234.0302@3.3169897 15.488216 15.499286 0 15.142625 0 0 0 0 15.042856 1403.2664@3.3489888 15.50575 15.431627 0 14.905669 0 15.481295 0 0 15.244363 931.4838@6.205966 0 0 0 12.210366 0 0 0 0 0 C13 H36 N7 O10 11.377211 0 0 0 12.230321 0 0 0 0 1417.428@3.347989 15.196372 0 0 0 0 0 0 0 13.429799 1223.0309@3.0289905 0 0 0 0 0 0 0 0 0 200.0013@6.240965 0 12.720885 0 13.319673 0 13.294909 0 0 0 1011.0327@3.6609874 0 0 0 0 16.773449 0 0 0 0 1239.664@6.8389606 0 11.460968 0 13.354662 0 0 0 0 0 953.5045@6.088977 0 12.704336 0 13.626965 0 13.295195 0 0 0 264.8592@3.057991 0 0 0 0 0 0 0 0 0 1624.0265@3.3339891 15.9132395 15.803047 0 15.750654 0 15.665392 0 0 15.657932 677.1157@1.0679991 0 0 12.493355 0 12.147523 0 13.506185 0 0 1017.687@3.0569906 0 0 0 0 0 0 0 0 0 771.1832@3.8579862 14.9788 0 0 15.677774 0 0 0 0 0 2375.0476@3.2459905 0 0 0 0 0 0 0 0 0 1063.5605@6.5029655 0 0 0 13.500967 0 0 0 0 0 1236.4268@3.3319895 13.542548 0 0 12.050529 0 13.094078 0 0 11.357552 1094.0215@3.32399 0 0 0 0 0 12.797053 0 0 0 1369.769@5.7019725 12.959096 13.127672 0 12.212193 0 13.345129 0 0 13.49373 3135.7686@3.3539898 0 0 0 0 0 0 0 0 0 514.1632@2.692993 0 0 0 0 12.55267 0 0 0 0 1345.5348@3.07399 0 0 0 0 0 0 0 0 0 1400.5383@2.5379922 0 0 13.674523 0 0 15.085762 0 0 0 534.1015@6.2659664 0 12.872098 0 13.499224 0 0 0 0 0 946.7623@3.0879917 0 0 0 0 0 0 0 0 0 1569.3801@3.3299901 14.649144 14.919561 0 14.189438 0 14.721901 0 0 14.324391 3263.1023@3.33099 0 0 0 0 0 0 0 0 0 1160.5239@3.281989 0 0 0 14.808964 0 14.946083 0 0 0 1301.7836@5.698973 12.790145 13.107381 0 12.381814 0 13.248521 0 0 13.283668 2211.5398@3.1229937 0 0 0 0 0 0 0 0 0 289.981@7.184955 0 13.271171 0 13.698053 0 13.709515 0 0 0 346.2179@1.1399988 0 0 0 0 12.075812 0 0 0 0 818.2225@4.4509835 0 0 0 0 12.384513 0 0 0 0 394.9785@4.1009836 12.113417 11.73767 0 12.66378 0 13.952377 0 0 0 2667.0615@3.341992 0 0 0 0 0 0 0 0 0 2729.7292@3.3319898 0 0 0 0 0 0 0 0 0 504.1082@5.975972 0 12.859147 0 12.180841 0 13.239598 0 0 12.3208 2698.5542@3.341992 0 0 0 0 0 0 0 0 0 545.2087@3.8079863 13.464035 13.04354 0 0 0 0 0 0 0 216.8835@0.9329994 0 0 0 16.391413 0 0 0 0 0 472.2526@6.4819674 11.925183 13.047636 0 12.615629 0 13.099676 0 0 0 2856.0728@2.7475114 0 0 0 0 0 0 0 0 0 1544.8477@3.3289893 0 14.577724 0 14.324321 0 0 0 0 14.075812 1630.8765@3.3369892 15.08165 14.741783 0 14.791112 0 14.615974 0 0 14.527843 994.1748@7.269958 0 13.535519 0 13.094572 0 13.056469 0 0 0 1400.8678@3.3159897 0 0 0 15.47801 0 0 0 0 15.221964 1014.766@3.3009894 15.187469 0 0 14.949827 0 0 0 0 0 1330.6317@3.0489912 0 0 0 0 0 0 0 0 0 1124.5925@6.766962 0 15.52943 0 13.156557 0 14.440999 0 0 0 489.0431@3.846985 0 0 0 13.334693 0 0 0 0 0 3226.7185@6.7839646 0 0 0 0 0 0 0 0 0 3194.0957@3.3409917 0 0 0 0 0 0 0 0 0 217.8601@7.5459495 0 0 12.382353 0 15.281821 0 0 0 0 979.0235@3.3089893 14.951603 15.057737 0 14.789788 0 15.138792 0 0 14.661667 2222.342@7.2779546 0 0 0 0 0 0 0 0 0 694.2168@4.446981 0 0 0 13.318967 0 0 0 0 0 690.1801@7.0089602 13.427968 12.265908 0 11.801304 0 0 0 0 0 1582.7301@5.703975 12.647008 12.161447 0 0 0 12.678379 0 0 13.339572 3177.4243@3.3619895 0 0 0 0 0 0 0 0 0 1056.8993@2.580994 0 0 0 0 0 0 13.618844 0 0 1145.2772@3.3059907 0 0 0 14.139072 0 0 0 0 13.781668 698.0359@1.054999 0 12.998414 11.727921 0 11.885315 12.5216 12.479275 0 0 1164.5305@10.02093 0 0 0 0 0 0 0 0 0 2749.5251@5.6939774 0 0 0 0 0 0 0 0 0 3140.7556@3.33199 0 0 0 0 0 0 0 0 0 2700.549@3.3529918 0 0 0 0 0 0 0 0 0 2607.5747@3.2909927 0 0 0 0 0 0 0 0 0 628.2283@7.1309586 0 12.202124 0 12.9760275 0 12.429406 0 0 0 623.1633@5.846969 0 0 0 13.228819 0 0 0 0 11.9683075 945.52@2.219995 0 0 0 0 0 0 0 0 0 283.9493@1.4369988 0 13.938752 0 0 0 0 0 0 0 909.7758@5.7669754 0 13.162391 0 0 0 12.73365 0 0 12.235117 267.0842@9.904932 0 0 0 15.186307 0 0 0 0 0 2730.058@3.3409917 0 0 0 0 0 0 0 0 0 2748.064@2.5409954 0 0 0 0 0 0 0 0 0 1185.7762@3.3089893 15.572611 15.495855 0 14.647908 0 15.213294 0 0 15.039391 1219.3096@5.9919677 0 13.387882 0 12.66977 0 13.115694 0 0 0 878.2218@1.0259987 0 0 0 0 0 0 11.694793 0 0 2162.042@3.0449908 0 0 0 0 0 0 0 0 0 1415.2814@2.5299935 0 0 0 0 12.348175 0 11.939946 0 0 992.1736@7.2669554 0 0 0 13.496853 0 0 0 0 0 708.135@3.8469858 0 14.852529 0 15.288218 0 0 0 0 0 524.0314@4.44498 0 0 0 13.339154 0 0 0 0 0 657.1521@1.0949992 0 0 0 0 0 0 0 0 0 513.0097@6.791963 0 12.173677 0 12.825753 0 0 0 0 0 1501.438@3.3089907 14.088208 0 0 12.689561 0 12.5326 0 0 11.688688 1243.8315@3.300991 13.064069 13.683542 0 12.23272 0 13.262095 0 0 13.251186 3021.4731@5.693973 0 0 0 0 0 0 0 0 0 336.959@6.81396 0 0 0 0 13.409921 0 0 0 0 1623.715@3.336988 0 13.723767 0 13.840778 0 13.777358 0 0 0 599.947@2.687993 0 0 0 0 14.331057 0 14.013497 0 0 1450.0397@3.3319898 14.7372465 13.640245 0 13.77118 0 14.433782 0 0 13.958643 252.0898@3.7049863 13.374224 12.917372 0 0 0 0 0 0 0 3123.4465@5.6989713 0 0 0 0 0 0 0 0 0 463.0278@7.178957 0 12.930922 0 12.018548 0 0 0 0 0 1321.263@3.3519888 16.503609 0 0 0 0 0 0 0 0 476.2645@8.831943 0 0 0 0 0 13.188743 0 0 0 1675.5294@3.0589902 0 0 0 0 0 0 0 0 0 2669.5542@3.3339925 0 0 0 0 0 0 0 0 0 710.1323@3.8129866 15.115613 13.242727 0 0 0 0 0 0 0 2132.5466@3.0409908 0 0 0 0 0 0 0 0 0 1597.0646@5.686972 12.8403845 13.122504 0 12.531625 0 13.390975 0 0 13.352181 1343.5414@3.277989 0 0 0 0 0 0 0 0 0 1057.0161@3.336989 13.993647 14.678269 0 14.191136 0 14.129122 0 0 0 1321.499@5.9859695 0 13.2579775 0 12.623881 0 13.274816 0 0 0 1692.0576@3.3169897 0 12.943614 0 12.977995 0 0 0 0 13.481421 1392.0345@3.3279898 0 0 0 0 0 0 0 0 0 2793.0933@3.208991 0 0 0 0 0 0 0 0 0 326.1912@6.814963 0 0 0 14.061372 0 0 0 0 0 391.8797@6.625963 0 0 0 0 0 0 0 0 0 1163.1978@7.261957 0 13.509032 0 13.058161 0 12.741046 0 0 0 580.0701@4.4559817 0 0 13.308196 0 14.371096 0 0 0 0 488.0112@7.173958 0 13.151333 0 13.311039 0 12.442944 0 0 0 328.0612@1.9569963 0 11.928518 0 12.548821 0 13.139711 0 0 13.17274 2853.0757@2.3379934 0 0 0 0 0 0 0 0 0 1652.2462@3.353989 14.133703 0 0 0 0 14.494293 0 0 0 1079.2903@6.5529633 0 12.19414 0 13.63379 0 0 0 0 0 659.9046@2.7689917 0 0 0 0 13.62491 0 0 0 0 624.2088@6.7909627 0 13.327692 0 12.90407 0 0 0 0 0 759.1755@6.0449686 12.493855 13.325305 0 0 0 12.213711 0 0 12.834076 648.3578@6.8179584 0 13.323196 0 12.882453 0 13.107544 0 0 0 866.0146@3.1959908 0 14.912234 0 14.377752 0 14.532234 0 0 0 967.8348@3.3639886 12.912141 12.061033 0 0 0 12.428884 0 0 11.582141 2796.0774@2.4449928 0 0 0 0 0 0 0 0 0 1104.295@4.4589815 0 0 0 0 12.73471 0 0 0 0 964.0444@6.003968 0 13.309334 0 12.459944 0 12.935718 0 0 0 838.3775@8.638943 12.409656 11.408329 0 11.601307 0 0 0 0 0 1459.8398@3.33099 14.327833 14.419169 0 13.831505 0 0 0 0 14.126704 1002.5429@6.232967 16.410566 16.370586 0 15.378803 0 15.728957 0 0 14.990503 1304.3973@5.9879694 0 13.301639 0 12.173053 0 13.000352 0 0 0 943.6872@3.2889903 14.327693 14.676508 0 13.029633 0 13.911673 0 0 14.206556 812.0977@4.4739804 13.15466 12.966685 0 12.329235 0 0 0 0 0 2987.4714@5.7029686 0 0 0 0 0 0 0 0 0 374.0919@6.041969 16.079735 16.3797 0 15.22434 0 0 0 0 0 640.083@5.975976 0 13.042343 0 0 0 12.991345 0 0 0 851.7654@3.10299 0 0 0 0 0 0 0 0 0 2188.5437@3.3299875 0 0 0 0 0 0 0 0 0 852.7638@3.065991 0 0 0 0 0 0 0 0 0 1525.0421@3.341989 14.749817 14.973069 0 14.55339 0 13.786371 0 0 14.163807 2885.5215@5.7019725 0 0 0 0 0 0 0 0 0 3250.1018@3.3699887 0 0 0 0 0 0 0 0 0 446.1113@3.8519862 0 0 0 0 14.412372 0 0 0 0 1240.7599@8.585943 0 0 0 13.233919 0 0 0 0 0 429.0501@2.0049963 0 0 0 14.216215 0 14.302425 0 0 14.209987 1514.3895@7.0579586 0 0 0 0 0 0 0 0 0 1424.8192@6.794962 0 13.274816 0 12.512493 0 0 0 0 0 2746.073@2.4329932 0 0 0 0 0 0 0 0 0 812.0965@4.4489813 13.15466 12.179287 0 12.329235 0 0 0 0 0 838.3476@2.5169928 0 0 13.86438 0 13.885696 0 11.321364 0 0 1052.2434@6.5399632 0 0 0 13.778384 0 0 0 0 0 C17 H10 N2 O12 12.019591 12.109831 11.887981 12.868437 0 0 0 0 0 3320.1042@3.3289897 0 0 0 0 0 0 0 0 0 655.5332@3.300989 0 0 0 0 0 0 0 0 0 423.1453@4.449981 0 0 0 13.2526655 0 0 0 0 0 1449.24@3.3329895 14.952742 14.915506 0 14.727123 0 0 0 0 14.05401 583.1189@6.6089635 13.24481 0 0 15.494668 0 0 0 0 0 526.0325@3.7359865 0 0 0 14.777152 0 0 0 0 0 > limit null 4.444982 15.319284 15.363827 0 16.304726 14.23287 0 0 0 0 180.9147@1.2749985 0 0 0 13.099019 0 0 0 0 0 1660.0479@5.692964 12.496105 0 11.323618 12.177731 0 13.139711 0 0 0 949.2611@3.2889903 14.177497 0 0 13.431237 0 13.400746 0 0 13.475734 531.0895@4.4459815 0 0 0 0 12.879582 0 0 0 0 453.8403@5.792974 11.627989 0 0 12.109505 0 11.954196 0 0 11.992584 838.0154@2.4869926 0 0 0 0 0 0 0 0 0 235.8579@1.2789983 0 0 0 12.949644 0 12.017504 0 0 0 774.0303@1.0569992 0 12.090774 11.867279 0 12.664448 0 13.243025 0 11.8607 756.0186@1.0409994 12.390974 13.093583 0 12.175861 0 12.774581 12.439571 0 13.242727 1188.7747@3.3629901 13.5768385 0 0 13.722487 0 0 0 0 12.82476 1187.5254@3.040991 0 0 0 0 0 0 0 0 0 1695.0507@3.3339891 14.119184 14.005625 0 13.236014 0 13.937006 0 0 12.443979 419.1209@8.818942 0 13.336646 0 13.968396 0 0 0 0 0 1557.6364@3.353989 13.146251 13.561765 0 13.387344 0 13.075647 0 0 0 1233.2318@3.3449895 13.467859 13.703795 0 12.503577 0 14.034455 0 0 13.104763 310.9634@2.7869923 0 0 0 0 0 0 0 0 0 1225.4196@3.2379897 0 0 0 0 0 0 0 0 12.863993 1491.2444@3.341989 13.320236 13.085472 0 13.214016 0 13.626279 0 0 11.8454895 292.8644@7.9789524 0 0 0 13.407134 0 0 0 0 0 841.754@3.3429892 13.901526 13.4834385 0 13.027905 0 13.292177 0 0 13.469133 351.0201@1.5209981 0 0 0 0 0 0 0 0 0 3301.7349@3.3239915 0 0 0 0 0 0 0 0 0 875.0134@3.320989 16.142506 16.057505 0 15.809944 0 16.098566 0 0 15.817159 856.0615@1.5489976 11.789533 13.211128 0 12.125414 0 12.925554 0 0 0 933.2672@3.040991 0 0 0 0 0 0 0 0 0 1470.04@3.3369892 13.705632 13.113742 0 13.176329 0 12.438272 0 0 13.602931 617.1428@6.013973 12.401146 12.871327 0 0 0 0 0 0 0 553.0962@4.444981 0 14.216367 0 0 0 0 0 0 0 1891.5312@2.2339942 0 0 0 0 0 0 0 0 0 1102.2388@7.0479646 11.363587 0 0 0 0 12.157346 0 0 12.718319 1642.3947@5.6969733 12.122504 12.832297 0 12.073807 0 13.198291 0 0 12.865927 750.2348@4.452982 0 0 0 0 11.791977 0 0 0 0 565.1001@1.1349988 0 0 0 0 12.408329 0 12.558182 0 0 1105.6073@6.6769643 0 12.285979 0 12.957283 0 0 0 0 0 390.9537@2.023996 0 0 0 0 0 0 0 0 0 1596.8778@3.329989 13.847253 14.397608 0 14.387613 0 0 0 0 13.707035 1554.0483@3.3159897 14.591172 15.006764 0 14.337621 0 14.537279 0 0 14.660498 722.1604@3.8579867 12.394196 12.17055 0 12.821575 0 0 0 0 0 1065.7732@3.036991 0 0 0 0 0 0 0 0 0 229.9745@6.813965 0 0 0 0 0 0 0 0 0 1080.5665@6.519965 16.587513 16.108524 0 15.693133 0 15.902917 0 0 14.942469 1374.5323@2.533993 0 14.802062 11.475226 13.564269 13.826945 12.825953 13.288433 0 0 839.0149@2.3959942 0 0 0 0 15.872435 0 15.546141 0 0 1396.5453@3.3059897 0 0 0 0 0 0 0 0 0 2784.7393@3.3239877 0 0 0 0 0 0 0 0 0 560.0623@4.4559817 0 0 0 0 12.853309 0 0 0 0 3090.4575@5.6999793 0 0 0 0 0 0 0 0 0 986.772@3.323989 13.989128 0 0 13.512124 0 0 0 0 14.122747 982.455@6.8109617 0 13.153076 0 12.721099 0 0 0 0 0 520.0631@5.84297 0 0 0 12.764872 0 0 0 0 11.753218 510.0646@6.814963 0 0 13.922864 13.762589 0 0 0 0 0 1414.336@4.4559817 12.485327 0 0 12.720244 0 0 0 0 0 1332.0338@3.0229914 0 0 0 0 0 0 0 0 0 1682.3733@5.6819787 0 12.9547415 0 12.265323 0 13.139551 0 0 0 1050.1102@7.319956 0 0 0 12.885124 0 0 0 0 0 1412.7954@2.5289936 0 0 0 0 0 15.722462 0 0 0 722.0238@6.2269673 12.302925 12.927037 0 0 0 13.082315 0 0 12.96398 2382.6594@4.448987 0 0 0 0 0 0 0 0 0 944.5207@2.479994 0 0 0 0 16.568684 0 16.201302 0 0 883.9629@5.726971 12.428361 0 0 11.998943 0 12.436191 0 0 12.941231 2211.0515@2.5389936 0 0 0 0 0 0 0 0 0 1212.326@7.023965 11.911766 14.238405 0 0 0 0 0 0 13.479402 825.1542@4.4469805 0 12.551708 0 13.125736 0 0 0 0 0 2981.4668@5.698966 0 0 0 0 0 0 0 0 0 2853.5833@2.5469952 0 0 0 0 0 0 0 0 0 2377.0483@3.2659924 0 0 0 0 0 0 0 0 0 848.8777@5.6999707 12.219168 12.455841 0 12.021327 0 12.615399 0 0 13.118941 584.0037@3.1559904 0 0 0 0 13.047805 0 0 0 0 987.2675@3.3019884 0 0 0 0 0 0 0 0 0 362.1333@2.2159953 0 0 0 11.650602 0 12.793604 0 0 11.717248 524.0413@1.6649975 0 0 0 0 0 0 0 0 0 2371.5566@3.316992 0 0 0 0 0 0 0 0 0 759.1275@5.862977 0 11.847058 0 0 0 12.550507 0 0 0 2856.0737@2.2181623 0 0 0 0 0 0 0 0 0 337.11@3.0879908 0 0 0 0 0 0 0 0 0 892.0173@3.3239894 13.981745 14.563792 0 13.70628 0 13.873828 0 0 13.627078 C21 H35 N14 O9 null 5.6789703 0 0 13.644307 11.5068035 14.898554 11.906138 0 0 0 1426.539@2.5329936 0 16.170258 0 15.851432 14.646165 15.923212 14.225433 0 0 92.9746@2.3529947 0 0 0 0 0 0 14.571516 0 0 506.0681@6.640963 0 12.524787 0 12.841368 0 0 0 0 0 1802.382@6.7959666 0 0 0 0 0 0 0 0 0 642.1585@6.6439614 0 0 0 12.796243 0 0 0 0 0 427.1243@4.4569817 0 12.390974 0 0 0 0 0 0 0 2385.662@4.4449854 0 0 0 0 0 0 0 0 0 340.9973@1.5559975 11.320801 0 11.823367 0 0 0 0 0 0 741.1005@3.1509902 0 0 0 0 0 0 0 0 0 363.8833@6.814963 0 0 14.105336 11.689562 0 12.581672 0 0 0 1269.0265@3.1469905 0 0 0 0 0 0 0 0 14.547739 3259.4268@5.6939745 0 0 0 0 0 0 0 0 0 681.1681@6.220965 0 0 0 0 0 0 0 0 12.83526 C18 H3 N2 O2 11.818582 0 0 0 11.47624 0 0 0 0 1015.0205@3.1309903 0 0 0 0 0 0 0 0 0 973.5179@3.0579908 0 0 0 0 0 0 0 0 0 1055.0156@2.5289938 0 0 0 0 0 0 11.945444 0 0 1674.0352@2.3479934 0 0 0 0 0 0 0 0 0 501.0423@6.214966 0 11.67375 0 0 0 0 0 0 0 1263.0343@3.3289907 0 0 0 0 0 0 0 0 13.700439 1492.0398@3.3719893 12.105908 12.726005 0 0 0 12.685625 0 0 12.317412 513.0095@7.208958 0 13.768598 0 0 0 0 0 0 0 998.023@3.2189906 0 0 0 14.595608 0 0 0 0 0 2114.496@6.797965 0 0 0 0 0 0 0 0 0 2102.0493@2.5175354 0 0 0 0 0 0 0 0 0 943.0225@2.373993 0 0 0 0 0 0 0 0 0 3158.448@5.69698 0 0 0 0 0 0 0 0 0 938.1038@6.8099656 12.6893425 0 12.400346 0 12.385324 0 0 0 0 546.0125@1.0799993 14.948093 15.941277 0 15.12121 12.467351 15.604408 12.82893 0 16.2109 859.2143@6.0719686 12.169298 13.00843 0 0 0 0 0 0 0 258.885@7.7289534 0 0 12.040289 0 12.265323 0 0 0 0 861.1448@5.9809666 0 12.587308 0 12.812377 0 12.590587 0 0 0 2961.0771@3.320992 0 0 0 0 0 0 0 0 0 926.6857@3.3299894 14.107462 13.870461 0 13.383975 0 13.987618 0 0 14.023841 1180.1903@6.803966 12.998414 0 12.028252 0 0 0 0 0 0 3395.3962@5.701969 0 0 0 0 0 0 0 0 0 2129.5498@3.032991 0 0 0 0 0 0 0 0 0 821.1036@5.6369767 12.324743 12.487589 0 12.459432 0 0 0 0 0 1300.6954@7.1539583 0 12.9128895 0 11.488844 0 0 0 0 0 1276.5194@10.000932 0 15.089285 0 14.671597 0 0 0 0 0 969.2499@7.0999584 0 12.93498 0 11.9675865 0 0 0 0 0 297.1073@3.332989 0 0 0 12.907454 0 0 0 0 0 2845.4995@5.689971 0 0 0 0 0 0 0 0 0 2643.0564@2.5499947 0 0 0 0 0 0 0 0 0 857.1109@7.296957 0 12.176797 0 13.199059 0 0 0 0 0 273.1935@3.569988 0 0 0 12.62022 0 0 0 0 0 654.3101@1.2969985 0 0 0 0 0 0 0 0 0 660.138@3.4819882 0 0 0 13.30905 0 0 0 0 0 251.9579@1.9529967 13.981567 13.291459 12.053247 0 11.823367 12.364956 11.9229555 0 12.504571 950.4895@6.2229695 13.680689 13.605017 0 13.285258 0 15.098485 0 0 0 432.0792@6.8009615 0 0 0 12.497103 0 0 0 0 0 528.1651@7.144959 0 0 0 12.518162 0 12.203041 0 0 0 870.4681@6.119968 0 0 0 12.570092 0 12.755305 0 0 0 588.0508@5.8409686 0 0 0 12.547377 0 11.536247 0 0 12.025832 2558.5042@6.804964 0 0 0 0 0 0 0 0 0 200.0428@6.2179685 0 0 0 0 0 0 0 0 0 1053.0236@2.5119936 16.330776 0 0 0 14.890501 0 14.417851 0 0 1398.5424@2.5359933 0 15.551587 14.0643215 0 14.187893 15.625851 0 0 15.823367 1345.5356@2.483994 0 0 15.673143 16.040653 14.635718 0 14.129604 0 0 1338.6@5.985968 0 12.5961895 0 12.607099 0 12.932768 0 0 0 2834.0757@2.532994 0 0 0 0 0 0 0 0 0 646.2752@6.7989616 0 11.456354 0 12.9307375 0 0 0 0 0 179.8653@3.6529875 0 0 0 12.788718 0 0 0 0 0 771.1678@6.644964 0 0 0 15.1279545 0 0 0 0 0 2954.4827@5.6989694 0 0 0 0 0 0 0 0 0 2824.5854@2.4539938 0 0 0 0 0 0 0 0 0 3293.4197@5.691969 0 0 0 0 0 0 0 0 0 251.9291@0.9199993 11.754052 11.475226 0 0 0 11.459944 0 0 11.455841 2830.569@2.5059934 0 0 0 0 0 0 0 0 0 575.0685@7.374963 0 0 0 12.708438 0 0 0 0 0 1667.8805@3.3309894 0 0 0 11.508785 0 12.228818 0 0 0 466.1522@6.801964 0 0 0 13.199825 0 0 0 0 0 310.1774@1.1119987 0 0 0 0 0 0 0 0 0 659.2964@10.054932 0 0 0 15.201051 0 0 0 0 0 1038.5424@6.497965 12.484571 13.390841 0 0 0 12.845685 0 0 0 3211.4355@3.3299906 0 0 0 0 0 0 0 0 0 2189.5413@3.341992 0 0 0 0 0 0 0 0 0 2954.9832@5.6989713 0 0 0 0 0 0 0 0 0 599.9117@3.9179854 0 0 0 14.904399 0 0 0 0 0 1195.6398@6.7679615 0 0 0 14.107381 0 0 0 0 0 952.2415@1.0219991 0 0 0 0 0 0 0 0 0 2159.0405@2.499993 0 0 0 0 0 0 0 0 0 2369.0483@2.5049946 0 0 0 0 0 0 0 0 0 440.9862@7.463955 0 0 0 0 13.628787 0 0 0 0 1372.0381@2.3679945 0 0 0 0 0 0 13.516316 0 0 2562.0493@3.31399 0 0 0 0 0 0 0 0 0 92.975@2.1539953 0 0 0 0 14.2556925 0 0 0 0 1195.6375@6.8159614 0 0 0 12.741677 0 0 0 0 0 347.1214@1.8229969 12.855453 12.590119 0 12.713172 0 0 0 0 0 1193.281@6.5569644 0 0 0 12.972621 0 0 0 0 0 523.0848@4.452982 0 12.74294 0 12.918118 11.536733 0 0 0 0 424.0122@7.165964 0 12.666447 0 12.922584 0 12.173366 0 0 0 1088.264@4.448982 12.617697 12.852724 0 0 0 0 0 0 0 531.0916@6.5519648 0 0 0 13.411643 0 0 0 0 0 3233.4429@5.70197 0 0 0 0 0 0 0 0 0 474.2474@2.784993 0 0 0 0 14.573411 0 14.997003 0 0 1824.3658@6.807968 0 0 0 0 0 0 0 0 0 2698.0654@2.5889926 0 0 0 0 0 0 0 0 0 1376.5344@3.057991 0 0 0 0 0 0 0 0 0 2191.5403@3.33399 0 0 0 0 0 0 0 0 0 1222.2333@3.3139892 14.895528 0 0 14.724354 0 0 0 0 14.466012 738.143@4.452981 0 0 0 12.650153 0 0 0 0 0 2428.0518@3.341992 0 0 0 0 0 0 0 0 0 369.0243@6.2279625 0 11.704335 0 12.551949 0 12.458919 0 0 0 975.5096@6.232967 0 0 0 12.492103 0 0 0 0 0 1009.2489@4.4589815 15.2792845 13.304209 0 0 0 0 0 0 0 2555.577@3.319988 0 0 0 0 0 0 0 0 0 258.0839@1.6119971 12.248224 0 0 0 0 0 0 0 0 266.9549@3.6879897 12.766115 13.772727 0 0 0 15.0769825 0 0 0 2870.204@0.65000015 0 0 0 0 0 0 0 0 0 1503.0391@3.3369892 13.503204 14.32643 0 12.039947 0 13.559735 0 0 0 1625.0302@3.3019917 0 0 0 0 0 0 0 0 0 3208.1003@3.3009903 0 0 0 0 0 0 0 0 0 945.2692@2.4939923 0 0 0 0 0 0 0 0 0 2348.5535@3.0489912 0 0 0 0 0 0 0 0 0 1081.5201@3.036991 0 0 0 0 0 0 0 0 0 1596.0437@3.3079908 14.962082 0 0 14.694195 0 0 0 0 0 2988.978@5.6989717 0 0 0 0 0 0 0 0 0 1281.7819@3.3139908 13.748297 0 0 11.655531 0 13.432541 0 0 0 811.5132@3.3309898 0 0 0 0 0 12.472944 0 0 0 1015.2443@4.4589815 0 0 0 12.888363 0 0 0 0 0 660.2918@6.786963 0 11.74231 0 12.67992 0 0 0 0 0 950.4902@6.2029653 13.680689 0 0 13.285258 0 15.098485 0 0 0 840.5137@2.6629932 0 0 12.392586 0 0 0 0 0 0 2701.049@3.3409917 0 0 0 0 0 0 0 0 0 1037.9796@1.6889977 0 0 0 0 0 12.758431 0 0 0 1016.3548@3.11599 0 0 0 15.51767 0 0 0 0 0 985.5655@6.223966 0 0 0 11.40886 0 12.543999 0 0 0 1389.4873@5.986973 0 12.751334 0 11.750707 0 12.644757 0 0 0 836.3502@3.0569906 0 0 0 0 0 0 0 0 0 723.1966@4.453982 0 0 0 13.478391 11.826548 0 0 0 0 2159.54@3.0399923 0 0 0 0 0 0 0 0 0 1459.8394@3.3319898 13.773037 14.774787 0 13.740624 0 14.192293 0 0 13.800698 1189.0223@3.0829911 0 0 0 0 0 0 0 0 0 733.0088@3.3109894 14.512741 13.951921 0 13.749974 0 14.305705 0 0 13.932584 2646.5308@3.3059924 0 0 0 0 0 0 0 0 0 978.3584@3.3399887 13.865153 12.337343 0 12.078485 0 12.748822 0 0 12.779308 229.8933@2.038996 12.199672 12.480033 0 12.730258 0 12.281931 0 0 0 2341.556@3.053991 0 0 0 0 0 0 0 0 0 > limit null 6.010972 0 12.256799 0 11.453271 0 12.114393 0 0 0 1406.585@5.9839687 0 12.512741 0 12.182084 0 12.720457 0 0 0 363.8827@6.0739684 0 0 12.509774 0 0 0 12.182705 0 0 859.1051@7.310957 0 0 0 12.285401 0 0 0 0 0 2884.222@0.64900017 0 0 0 0 0 0 0 0 0 2779.4043@3.311988 0 0 0 0 0 0 0 0 0 406.9934@1.4209981 0 0 0 12.140191 0 0 0 0 0 1104.2402@7.0289574 0 0 0 0 0 0 0 0 11.816983 408.1726@2.1069956 0 0 0 0 0 0 0 0 0 651.1065@6.5089636 0 12.210671 0 12.662668 0 0 0 0 0 2886.9895@5.69797 0 0 0 0 0 0 0 0 0 565.1068@6.821962 0 12.210366 0 11.903882 0 0 0 0 0 1448.6407@3.24599 0 0 0 0 0 0 0 0 0 356.1657@7.727954 0 0 13.459431 0 13.211279 0 0 0 0 2859.5708@3.3459923 0 0 0 0 0 0 0 0 0 1086.2351@4.465982 13.361807 13.691308 0 13.397809 0 0 0 0 0 264.858@1.2659987 0 0 0 12.668442 0 0 0 0 0 1121.2712@3.3119888 0 0 0 11.683434 0 0 0 0 0 2854.0798@2.3654175 0 0 0 0 0 0 0 0 0 543.2991@0.9489994 0 0 0 0 0 0 0 0 0 488.2808@1.3159982 0 0 0 0 0 0 0 0 0 810.2609@5.9899673 0 0 0 11.44605 0 12.423116 0 0 0 3369.4146@5.691969 0 0 0 0 0 0 0 0 0 1048.1127@7.3229566 0 0 0 12.853309 0 0 0 0 0 1321.6298@3.0489912 0 0 0 0 0 0 0 0 0 2775.575@3.019991 0 0 0 0 0 0 0 0 0 362.0604@4.451982 0 11.812579 0 12.622738 0 0 0 0 0 472.1083@4.4569817 0 0 0 0 0 0 0 0 0 840.2611@3.019991 0 0 0 0 0 0 0 0 0 330.2023@1.1309988 0 0 0 0 0 0 0 0 0 1084.2365@4.433982 13.327552 13.489096 0 13.561049 0 0 0 0 0 452.0138@3.854985 0 0 0 11.708221 0 0 0 0 0 1270.2886@7.032958 0 0 0 0 0 12.178976 0 0 12.46429 1049.693@3.311989 15.570982 15.652089 0 15.161486 0 0 0 0 15.41085 972.7666@3.3689878 0 14.032907 0 0 0 13.094737 0 0 0 > limit null 6.803962 15.688797 14.059768 14.393257 14.203118 13.954378 0 0 0 0 1015.2666@3.3109894 13.212497 13.485955 0 13.697727 0 13.329656 0 0 0 528.2694@1.3219985 0 0 0 0 0 0 0 0 0 2186.037@3.341992 0 0 0 0 0 0 0 0 0 1035.232@3.8459857 12.588948 12.303495 0 0 0 0 0 0 0 401.9626@7.1999583 0 12.230321 0 12.556266 0 12.082149 0 0 0 2425.0593@3.2849925 0 0 0 0 0 0 0 0 0 314.0647@7.0799584 0 0 0 0 0 0 0 0 0 710.1462@6.6359644 0 11.737247 0 12.644983 0 0 0 0 0 430.2684@1.3169984 0 0 0 0 0 0 0 0 0 522.0656@6.6609626 0 0 0 12.576485 0 0 0 0 0 930.0151@3.3349888 14.634641 13.315008 0 13.292752 0 14.138911 0 0 13.542306 1424.5419@2.6311412 0 0 0 0 0 0 0 0 0 1481.8455@3.3289893 13.962895 13.468242 0 13.883216 0 13.910081 0 0 13.692725 1823.0634@5.951973 0 0 0 0 0 0 0 0 0 871.1209@6.804965 12.758224 0 11.61563 0 11.795228 0 0 0 0 694.1467@7.4649563 0 0 0 12.391781 0 0 0 0 0 3139.4038@3.361987 0 0 0 0 0 0 0 0 0 1024.2126@6.667963 0 0 0 12.532844 0 0 0 0 0 658.049@2.219996 0 0 0 0 0 0 0 0 0 583.2365@2.7509928 0 0 0 0 0 0 0 0 0 1423.6902@5.9819727 0 0 0 12.402479 0 12.105908 0 0 0 926.0205@3.3179913 12.108851 13.153235 0 0 0 12.51939 0 0 12.868822 2853.0002@5.7039723 0 0 0 0 0 0 0 0 0 1536.0519@3.2989893 0 0 0 0 0 0 0 0 14.587074 1050.0457@6.0829678 0 0 0 12.223398 0 11.942515 0 0 0 1017.5375@6.1079674 0 12.292896 0 12.054265 0 11.437753 0 0 0 943.6873@3.2889903 14.327693 14.659718 0 13.029633 0 13.911673 0 0 14.206556 580.1774@1.1099985 0 0 0 0 0 0 0 0 0 388.0466@7.1699586 0 0 0 12.290307 0 0 0 0 0 986.7701@3.3329887 13.989128 0 0 13.512124 0 0 0 0 14.122747 989.5384@5.87097 0 0 0 12.399011 0 0 0 0 0 537.8011@5.8009686 0 0 0 11.727069 0 0 0 0 0 1420.3439@6.794962 0 0 0 12.213408 0 0 0 0 0 508.1576@6.815961 0 0 0 0 0 0 0 0 0 1287.2968@5.9889736 0 12.447083 0 11.88684 0 11.987264 0 0 0 1372.3837@5.9879737 0 12.446566 0 11.627078 0 12.112765 0 0 0 861.1669@6.7769637 0 11.706928 12.436451 11.425216 0 0 0 0 0 2913.978@5.7019753 0 0 0 0 0 0 0 0 0 510.0631@7.476956 0 0 0 12.236013 0 0 0 0 0 481.164@4.452983 0 0 0 0 0 0 0 0 0 2709.5132@5.699973 0 0 0 0 0 0 0 0 0 1233.2332@3.3169897 13.908956 14.147045 0 13.029459 0 14.165535 0 0 0 2879.9902@5.697972 0 0 0 0 0 0 0 0 0 1012.4872@8.610945 0 12.68825 0 0 0 0 0 0 0 1218.7781@8.588946 0 0 0 12.195988 0 0 0 0 0 951.9476@5.7379737 12.085473 12.101647 0 12.010529 0 12.355903 0 0 12.3592005 1442.325@6.7809606 0 0 0 12.488342 0 0 0 0 0 1176.022@3.3019903 0 0 0 12.530894 0 0 0 0 0 672.1667@7.4649563 0 12.244661 0 12.2526655 0 0 0 0 0 501.9283@7.1969576 0 0 0 12.556266 0 0 0 0 0 838.1523@6.439965 0 0 0 14.318401 0 0 0 0 0 2824.5757@2.532995 0 0 0 0 0 0 0 0 0 929.3473@3.2959895 13.639114 13.716069 0 13.547859 0 13.861862 0 0 14.109667 2731.055@3.3309875 0 0 0 0 0 0 0 0 0 656.0375@5.8429694 0 0 0 11.782179 0 11.709515 0 0 11.776022 994.301@3.8499846 0 0 0 11.446567 0 0 0 0 0 2643.0518@2.480993 0 0 0 0 0 0 0 0 0 1328.2434@3.2359896 0 0 0 14.023928 0 0 0 0 0 946.233@5.9819684 0 12.289154 0 12.192601 0 12.281931 0 0 0 1108.228@6.8219614 0 11.332037 0 12.225509 0 0 0 0 0 1109.0199@3.320989 14.048657 14.207472 0 13.95092 0 13.920726 0 0 13.909705 674.2867@5.9859705 0 0 0 12.06609 0 11.958916 0 0 0 796.2788@7.1259575 0 0 0 12.134426 0 11.532355 0 0 0 1461.0411@3.3319898 13.516316 13.797155 0 13.169611 0 13.55411 0 0 13.616203 1355.7039@5.9919686 0 0 0 11.675076 0 11.467096 0 0 0 1350.5283@3.340989 14.737195 14.473833 0 13.663114 0 14.388219 0 0 14.300138 1458.2397@3.3289893 12.616549 14.975445 0 14.059345 0 14.558242 0 0 13.894439 555.1755@5.847971 0 0 0 11.906514 0 0 0 0 0 1373.5342@2.4529927 0 0 12.834866 13.093417 0 0 0 0 0 1510.7681@6.8269606 0 0 0 11.732168 0 0 0 0 0 742.2738@5.976968 0 11.677279 0 11.942515 0 12.254438 0 0 0 923.1745@6.8069634 14.473959 11.655978 12.534304 11.530894 0 0 0 0 0 1086.2466@6.814963 0 11.460456 0 12.077483 0 0 0 0 0 1014.2209@5.9839697 0 11.52552 0 12.138271 0 12.061708 0 0 0 1151.616@6.6249633 0 0 0 14.963077 0 0 0 0 0 1491.6772@5.9779725 0 0 0 11.493355 0 12.091105 0 0 0 1414.8687@8.577946 0 0 0 11.977281 0 0 0 0 0 1082.21@5.9839687 0 0 0 11.77149 0 11.299208 0 0 0 1083.0167@3.3289893 12.756348 11.401946 0 12.393927 0 12.611024 0 0 12.417589 1031.322@5.9789686 0 0 0 11.369052 0 12.01437 0 0 0 1094.267@4.4609804 0 0 0 0 0 0 0 0 0 920.1576@7.264956 0 12.009129 0 11.993647 0 12.055961 0 0 0 1679.023@2.5359924 0 0 0 0 0 0 0 0 0 973.5106@6.099973 0 11.976206 0 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15.66628 0 0 15.886197 1261.4677@5.6979775 13.740203 13.914665 0 13.338458 0 14.1339445 0 0 14.232796 271.9321@7.543952 0 0 13.154027 0 14.002639 14.050274 0 0 13.341241 1252.1196@5.691979 13.681568 14.098854 0 0 0 14.202276 0 0 14.055536 475.0063@6.031971 0 14.029547 0 12.220076 12.424166 12.786269 12.1649065 0 14.076816 945.8167@5.736963 13.700548 13.929167 0 12.436451 0 14.076315 0 0 14.366254 532.0486@6.6349583 13.6814575 13.306204 14.358445 11.368506 0 0 0 0 14.157584 1483.4192@5.6819744 13.712312 14.128156 11.526988 13.613329 0 14.062552 0 0 14.387681 1506.081@5.687969 13.397408 13.883026 0 13.379243 0 14.063479 11.86225 0 13.951557 657.8382@0.91799897 14.147682 14.004572 0 14.060443 0 14.025572 0 0 14.052822 1325.1149@5.691968 13.547497 14.105663 0 13.352458 0 14.111869 0 0 14.073723 1002.9266@1.0179987 13.667222 13.023062 0 13.79604 11.694358 12.966866 0 0 13.6543 368.1142@5.843968 0 0 0 13.90736 0 0 0 0 12.805945 555.2146@6.038968 13.353699 13.786576 0 12.721952 0 13.79604 0 0 13.872771 1370.4398@5.686966 13.328956 14.056384 0 13.49997 0 13.919888 0 0 14.012799 1596.3975@5.68297 13.52943 14.038147 0 13.195372 12.183014 14.13571 12.132821 0 14.056554 871.1125@6.2399654 11.733015 14.142586 0 11.5464115 0 13.246146 0 0 13.080817 1623.732@5.694967 13.134426 13.747459 0 13.380326 0 13.880253 11.645208 0 13.884647 1393.1031@5.685972 13.5447235 13.802315 0 13.040803 0 14.047294 0 0 14.170003 1415.7643@5.6969686 13.455712 13.872868 0 12.897468 0 14.01402 0 0 13.94453 1410.7557@5.687977 13.414157 13.781258 0 13.337342 0 14.1191025 0 0 14.114148 208.8431@2.038995 0 14.003079 0 13.775301 0 13.710161 0 0 13.922119 747.9893@5.7219715 13.538916 13.44398 0 13.303923 0 13.551348 0 0 13.780232 980.1728@5.686978 13.640923 13.957918 0 0 0 14.321154 0 0 14.05036 1117.5385@5.9809637 0 12.982102 0 13.594208 0 13.918304 0 0 12.205793 825.8155@5.7429595 13.1674185 14.199059 0 11.952013 0 13.795126 0 0 13.745779 391.88@1.2779983 0 16.507687 17.060822 0 12.7870865 17.02059 11.308339 0 12.982994 857.7629@5.7759743 12.956195 13.725473 0 0 0 13.732592 0 0 13.101811 1478.7437@5.6939683 13.391378 14.024879 11.547376 13.1088505 11.565578 13.699246 0 0 13.989573 264.1183@1.8729949 12.416269 12.651277 0 13.354525 0 13.736719 0 0 13.762382 821.7237@5.7869644 13.211736 13.494481 12.516932 13.043199 0 13.710376 0 0 13.354249 247.9346@0.91799897 13.881878 13.581553 0 13.676729 0 13.241536 0 0 13.469515 1569.0596@5.6899686 13.29577 13.84451 11.836051 13.192139 0 13.845197 0 0 13.798979 554.9939@5.9769764 0 13.454299 0 13.58637 0 13.520373 0 0 12.005274 1529.0781@5.694979 13.125736 13.406073 0 12.752589 0 13.564031 0 0 13.881495 873.7378@5.778974 12.893681 13.614134 0 0 0 13.611025 0 0 13.2227955 1488.0923@5.6829705 12.954378 13.387074 0 12.614019 0 13.599564 0 0 13.46084 1456.081@5.6969724 13.114881 13.220077 0 12.932399 0 13.601422 0 0 13.392451 680.0025@5.726967 13.4540415 12.99859 0 13.252961 0 13.540491 0 0 13.895197 519.1514@1.1339986 13.241835 12.670214 13.49298 0 12.196294 12.803122 0 0 12.366049 397.1539@0.97599924 13.805543 12.375583 11.484822 12.835655 0 12.243471 12.944345 0 13.321505 375.8764@1.0189997 12.263856 13.034799 0 13.48306 0 13.403012 0 0 13.596772 521.1487@1.1339988 12.925184 12.721099 13.398076 0 11.8009 12.526744 0 0 12.433325 524.059@6.543963 13.342491 0 0 0 11.83881 0 0 0 13.564031 841.7896@5.7559795 12.830515 13.274524 0 0 0 13.307913 0 0 13.387749 1601.0715@5.6929684 13.128316 13.508414 0 12.853894 0 13.679371 0 0 13.507795 1681.704@5.686982 12.675075 12.675075 0 0 0 13.552549 0 0 13.274961 889.7106@5.7879725 12.544482 13.129123 0 0 0 13.255323 0 0 13.0821495 656.9866@6.028965 0 13.11423 12.031356 11.750707 11.876133 11.991167 12.58637 0 12.117318 1592.0571@5.691978 12.814382 13.077817 0 0 0 0 0 0 13.472056 1049.5533@5.9839673 0 11.393391 0 13.178509 0 13.010003 0 0 11.935902 1574.4038@5.69797 12.897089 13.148477 0 12.59875 0 13.324182 0 0 13.474087 815.9766@5.721975 12.823965 12.773757 0 12.8841715 0 13.14402 0 0 13.167732 552.0195@6.064975 12.62799 13.063901 0 0 0 0 0 0 12.28569 1270.6141@5.9769635 0 11.954923 0 13.213103 0 13.085307 0 0 11.668885 297.8979@1.0169983 12.689125 12.504074 0 13.102796 0 0 0 0 12.752589 252.012@2.0309951 0 0 0 13.394061 0 0 0 0 13.28699 743.163@5.8529663 0 0 0 12.401945 0 11.367961 0 0 11.778899 794.2499@5.8489647 0 0 0 12.175861 0 0 0 0 11.472183 610.9821@6.0289674 12.265615 12.413892 0 0 0 0 0 0 12.376939 214.8864@3.8219357 0 0 0 0 0 0 0 0 0 232.9389@6.9910736 0 0 0 0 0 0 0 0 0 219.039@3.9869835 0 0 0 0 0 0 0 0 0 233.9441@1.5469977 0 14.094655 15.114068 0 0 0 0 0 0 86.0387@2.791992 0 0 18.053427 0 18.160507 0 17.892868 0 0 244.9605@6.7079544 0 0 0 0 0 0 0 0 0 294.1826@8.846953 0 0 0 0 0 14.844656 0 0 0 422.0551@1.0689992 13.626965 15.159438 13.86583 13.575657 16.122261 15.05312 17.08623 0 0 90.0331@6.288412 0 18.622023 16.610506 20.463936 14.732591 19.31315 0 0 0 317.9551@7.4889565 0 0 0 0 0 0 0 0 0 1613.9832@3.3419895 12.893681 16.036474 0 16.8113 12.061033 13.490475 0 0 0 314.0967@8.865937 12.885506 0 0 0 0 0 0 0 0 318.0321@7.6729574 0 0 0 0 0 16.219358 0 0 0 273.89@7.428955 0 0 0 0 0 0 0 0 0 252.9677@9.810925 12.623425 18.093546 0 0 0 0 0 0 0 100.0172@1.8479967 17.82427 16.467812 16.462406 0 12.606868 14.643292 0 0 0 250.0563@5.855967 0 12.801304 15.562749 0 0 0 0 0 0 171.0191@6.8139696 0 11.7565565 0 0 0 15.299816 0 0 0 453.098@6.7359633 15.344504 0 0 0 0 0 0 0 0 215.0442@6.6359763 0 16.498272 0 16.76224 0 0 0 0 0 228.97@7.3079586 0 0 0 0 0 0 0 0 0 215.0546@5.9879937 0 0 0 0 0 0 0 0 0 3083.4497@5.6749897 0 0 0 0 0 0 0 0 0 84.0339@0.8399993 12.171176 14.2785225 14.0022 15.608747 0 13.198138 15.993137 0 0 129.0422@6.795968 0 0 0 0 0 0 0 0 0 316.8412@7.6779504 13.422459 0 0 0 0 16.22253 0 0 0 283.0027@2.3099935 0 0 0 0 0 0 0 0 0 318.2075@8.833948 13.304779 14.362013 0 15.008953 0 13.511134 0 0 0 310.997@2.296993 0 0 0 0 0 0 0 0 0 462.9896@2.1969945 0 0 0 0 0 0 0 0 0 391.0919@8.935938 0 0 0 15.1279545 0 0 0 0 0 2826.5776@2.546991 0 0 0 0 0 0 0 0 0 426.9868@2.027995 12.595024 0 0 0 0 0 0 0 0 225.0628@0.7879988 0 0 0 13.866506 0 0 14.255397 0 0 694.3636@5.6439743 13.813882 14.2968445 0 14.102057 0 14.953696 0 0 0 2798.0723@2.665993 0 0 0 0 0 0 0 0 0 272.0221@6.24097 0 14.216517 12.970825 14.274887 11.856814 13.979157 0 0 0 1886.043@2.681988 0 0 0 0 0 0 0 0 0 1894.0323@2.637993 0 0 0 0 0 0 0 0 0 130.9672@6.7999663 0 0 0 0 0 0 0 0 0 810.9708@5.9979687 0 14.325306 0 12.854479 11.80292 13.746199 0 0 0 360.1137@7.1499553 0 14.220756 0 13.967406 0 13.971724 0 0 0 336.0625@7.2819557 0 14.353078 0 14.44249 0 13.994442 0 0 0 1226.2893@7.0579557 0 13.536976 0 0 0 14.187507 0 0 0 219.0999@5.989967 0 11.945809 0 14.357896 0 0 0 0 0 216.1716@1.1939995 13.117806 11.342074 0 0 13.226261 0 0 0 0 2854.0757@2.5259948 0 0 0 0 0 0 0 0 0 295.0531@3.7189867 14.267812 13.328674 0 14.118536 0 13.403412 0 0 0 640.1603@1.0949988 0 0 0 0 12.115044 0 12.674854 0 0 C10 H11 N7 O4 13.25547 0 14.014893 13.193833 13.29419 11.731319 0 0 0 100.0173@5.700971 0 0 0 0 11.5260105 13.716176 0 0 0 326.1322@7.130953 0 18.246695 0 14.707736 0 18.31901 0 0 0 1168.4242@5.984968 0 14.1848755 0 13.349558 0 14.048231 0 0 0 225.9426@3.9209836 0 0 15.926735 15.174223 0 0 0 0 0 152.0477@1.1719992 0 0 0 0 0 0 0 0 0 2500.698@7.058962 0 0 0 0 0 0 0 0 0 1672.0332@2.521991 0 0 0 0 0 0 0 0 0 334.8652@7.7759366 0 0 0 0 0 0 0 0 0 630.1329@1.0989989 0 0 0 0 11.760304 0 12.02514 0 0 243.9885@6.6479626 0 13.543394 12.353698 13.322632 0 13.350388 0 0 0 565.3522@1.0299991 0 0 0 0 0 0 11.759472 0 0 204.9421@6.6509614 0 0 0 14.515454 0 13.326149 0 0 0 842.1193@1.0259991 0 0 0 0 0 13.912233 0 0 0 175.0623@1.1839986 12.427051 0 0 0 12.664003 0 0 0 0 2164.6055@7.053955 0 0 0 0 0 0 0 0 0 173.048@6.066974 0 0 0 0 0 0 0 0 0 690.9684@5.9809737 0 13.15924 0 13.605017 0 13.347483 0 0 0 916.1374@1.0209991 0 0 0 0 0 0 0 0 0 270.2187@1.1169986 0 0 0 0 12.518653 0 0 0 0 2800.076@2.5139928 0 0 0 0 0 0 0 0 0 2826.08@2.518997 0 0 0 0 0 0 0 0 0 940.5085@5.8709683 0 0 0 13.677059 0 0 0 0 0 526.9995@6.5749636 0 0 0 0 0 0 0 0 0 351.1326@0.8349992 0 0 0 0 0 0 0 0 0 2155.0469@2.4729917 0 0 0 0 0 0 0 0 0 Oxolinic Acid nullnullnull 6.0469646 14.208692 14.594967 13.089616 13.388017 14.076147 13.458535 11.414157 0 0 2802.066@2.3759933 0 0 0 0 0 0 0 0 0 837.683@2.5819926 0 0 12.360847 0 12.274669 0 0 0 0 2830.0667@2.5599916 0 0 0 0 0 0 0 0 0 469.8146@5.7689667 0 0 0 12.703471 0 0 0 0 0 519.0524@7.3029666 0 0 0 0 0 0 0 0 0 1664.3855@5.6719685 0 0 0 0 0 0 0 0 0 2797.0798@2.540994 0 0 0 0 0 0 0 0 0 2858.071@2.5269918 0 0 0 0 0 0 0 0 0 776.0578@5.9799623 0 12.451984 0 13.087794 0 12.612177 0 0 0 250.9937@6.8109636 0 0 0 0 0 0 0 0 0 2346.55@2.5259905 0 0 0 0 0 0 0 0 0 550.1755@6.269966 0 0 0 13.276852 0 0 0 0 0 2346.6184@7.0709567 0 0 0 0 0 0 0 0 0 1049.1322@5.9839654 0 13.19691 0 12.599447 0 12.807556 0 0 0 1134.2214@5.9879684 0 13.188898 0 12.61517 0 12.846665 0 0 0 581.3473@1.031999 0 0 0 0 0 0 0 0 0 2751.0662@2.5379944 0 0 0 0 0 0 0 0 0 804.2048@1.0319991 0 0 0 0 11.664447 11.524052 12.564388 0 0 187.0293@6.0419607 0 0 0 0 0 0 0 0 0 2743.0735@2.5059958 0 0 0 0 0 0 0 0 0 363.0514@6.6319666 0 12.286557 0 0 0 0 0 0 0 2801.0742@2.4909935 0 0 0 0 0 0 0 0 0 2799.0728@2.3869958 0 0 0 0 0 0 0 0 0 869.6457@5.771971 0 0 0 12.712313 11.931846 0 11.317412 0 0 1173.2764@2.5599933 0 0 0 0 0 0 0 0 0 460.9584@2.0269942 0 12.333156 0 0 12.1507 0 0 0 0 397.8115@7.659961 0 0 0 0 12.492353 0 0 0 0 2858.0674@2.5529938 0 0 0 0 0 0 0 0 0 929.1334@5.9809647 0 0 0 12.374225 0 0 0 0 0 801.1337@6.0759654 0 11.75238 11.408329 12.120238 0 12.092426 0 0 0 785.1723@6.07097 0 0 0 12.203959 0 11.781359 0 0 0 551.7761@5.7729707 0 0 0 0 11.328674 0 0 0 0 276.0409@6.643957 0 0 0 12.246147 0 0 0 0 0 265.0034@5.850966 0 0 0 11.912515 0 0 0 0 0 953.6088@5.76697 0 0 0 12.241685 11.671984 0 0 0 0 1076.211@6.6769657 0 0 0 0 0 0 0 0 0 975.5585@5.841965 0 0 0 11.976206 0 0 0 0 0 1089.5764@5.7749667 0 0 0 11.795633 11.320236 0 0 0 0 101.9417@0.749999 0 0 16.037033 0 21.005991 19.55386 0 0 0 202.1194@1.2269981 14.032219 12.787699 0 12.320236 13.8859825 0 0 0 0 603.0984@1.0749986 0 12.520372 13.801406 12.203959 14.033422 0 14.790501 0 0 338.9671@1.9539963 14.023667 13.15924 12.863024 0 12.28569 0 12.685843 0 0 150.0426@0.7620002 0 11.3185425 11.77025 0 0 11.825754 12.250594 0 0 311.043@1.202998 0 0 13.33818 13.252961 0 13.163021 12.986198 0 0 660.0336@6.5459538 0 0 12.441129 0 12.305492 0 0 0 0 308.1194@6.705259 18.148537 20.595482 0 16.82759 0 0 0 0 0 219.0402@2.8189945 0 0 0 0 0 0 0 0 0 101.9417@7.1919584 18.92955 0 19.556482 0 0 0 0 0 0 218.0416@2.0229976 0 0 0 0 0 0 0 0 0 307.0524@2.021995 0 0 0 0 0 0 0 0 0 520.035@2.1819994 0 0 0 0 0 0 0 0 0 333.0498@1.9869951 0 0 0 0 0 0 0 0 0 357.0528@2.030996 0 0 0 0 0 0 0 0 0 359.0464@2.0299952 0 0 0 0 0 0 0 0 0 749.2283@1.0189964 0 0 0 0 0 0 0 0 0 1329.8029@5.6839776 0 0 0 0 0 0 0 0 0 203.9349@7.5852857 0 0 0 0 0 13.866217 0 0 0 233.9429@1.7229972 16.237267 0 0 19.509075 0 19.224915 0 0 0 375.0255@2.1549926 0 0 0 0 13.577429 0 0 0 0 302.0105@2.1789942 0 0 0 0 0 0 0 0 0 518.0352@2.180992 0 0 0 0 0 0 0 0 0 333.0502@1.9919944 0 0 0 0 0 0 0 0 0 620.304@8.58895 13.500718 15.611803 0 14.372729 0 12.802719 0 0 0 260.0531@2.0219932 0 0 0 0 0 0 0 0 0 2757.53@5.688979 0 0 0 0 0 0 0 0 0 462.0234@2.042996 0 0 0 0 0 0 0 0 0 660.0453@2.2009954 0 0 0 0 0 0 0 0 0 2825.5137@5.6929994 0 0 0 0 0 0 0 0 0 475.0229@2.1799948 13.126382 0 0 15.291279 0 0 0 0 0 254.8338@7.587955 0 0 0 0 0 0 0 0 0 1261.815@5.691975 0 0 0 0 0 0 0 0 0 870.5579@8.58294 0 13.585667 0 14.625652 0 13.029804 0 0 0 309.0561@1.9599959 0 0 0 0 0 0 0 0 0 310.0539@1.9549961 0 0 0 0 0 0 0 0 0 166.9667@7.320957 0 13.948367 0 0 0 0 0 0 0 3029.4824@5.701969 0 0 0 0 0 0 0 0 0 527.0096@6.5579605 0 0 0 0 0 0 0 0 0 3151.4407@5.681984 0 0 0 0 0 0 0 0 0 335.0468@1.9629967 0 0 0 0 0 0 0 0 0 3056.464@5.69698 0 0 0 0 0 0 0 0 0 358.0681@3.8389847 13.371504 0 0 0 0 0 0 0 0 487.0061@5.976959 0 13.746514 0 13.210976 0 13.577783 0 0 0 185.035@6.647959 0 13.667111 11.735979 13.569025 0 0 0 0 0 3328.4138@5.68597 0 0 0 0 0 0 0 0 0 312.0495@1.956997 13.989838 13.808965 0 0 0 13.791875 0 0 0 776.9656@5.8639746 0 12.807556 0 0 0 12.410717 0 0 0 1202.6274@5.9819655 0 0 0 12.813179 0 12.287135 0 0 0 287.9824@0.7119994 12.538917 12.366595 12.39607 0 12.427836 0 0 0 0 430.161@5.7269645 0 0 0 12.191985 0 0 0 0 0 70.006@1.0549983 16.49168 16.428377 16.53272 0 0 0 16.14921 0 0 296.1468@6.145965 14.121452 14.697402 12.110809 14.293544 0 14.847253 0 0 0 296.0413@6.07097 0 13.128962 0 13.331337 0 14.061792 0 0 0 425.1854@0.95099884 12.393391 11.855647 0 0 0 0 0 0 0 180.0643@5.9879913 0 0 0 0 0 0 0 0 0 202.9677@2.105 0 0 0 0 0 0 0 0 0 1677.0283@2.7539926 0 0 0 0 0 0 0 0 0 360.1276@2.788991 0 0 14.392183 0 15.04243 0 14.497166 0 0 701.7236@5.7749596 0 0 12.128317 13.835952 12.700223 0 0 0 0 2102.0479@2.6219914 0 0 0 0 0 0 0 0 0 1424.5347@2.5079954 0 0 0 0 0 0 0 0 0 3287.4138@5.681961 0 0 0 0 0 0 0 0 0 2856.0781@2.5209901 0 0 0 0 0 0 0 0 0 100.0171@3.7139816 0 0 15.007728 0 0 0 0 0 0 221.0364@1.9799916 0 0 0 0 0 17.960201 0 0 0 745.234@1.0209925 0 0 0 0 0 0 0 0 0 3015.46@5.6899543 0 0 0 0 0 0 0 0 0 2961.4905@5.689976 0 0 0 0 0 0 0 0 0 3192.4402@5.686971 0 0 0 0 0 0 0 0 0 147.9724@0.91899896 0 0 0 0 0 0 0 0 0 1723.7078@5.68397 0 0 0 0 0 0 0 0 0 129.0171@1.256 0 0 0 0 0 0 0 0 0 2689.5376@5.689 0 0 0 0 0 0 0 0 0 197.0321@1.1599982 0 0 0 0 0 0 0 0 0 232.9384@6.0698624 0 0 0 0 0 0 0 0 0 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type 1-Hydroxy-2-naphthoic acid 0.84399945 Mayo_RI C03203 MAYO_ID 2'-Deoxyuridine 1.6269974 Mayo_RI C00526 MAYO_ID 3,3'-Dichloro-4,4'-diaminodiphenyl ether 1.5479975 Mayo_RI C19226 MAYO_ID 3,5-Dinitroguaiacol 3.7119868 Mayo_RI C17101 MAYO_ID 4-Acetamido-2-amino-6-nitrotoluene 7.486961 Mayo_RI C16420 MAYO_ID 4-Bromophenylthiourea 1.6309993 Mayo_RI C14644 MAYO_ID 4-Hydroxybenzaldehyde 1.1249993 Mayo_RI C00633 MAYO_ID Acyclovir 3.7229872 Mayo_RI C06810 MAYO_ID Camoensine 4.444982 Mayo_RI C10758 MAYO_ID Cefuroxime 6.806961 Mayo_RI C06894 MAYO_ID Chondroitin sulfate 3.8619857 Mayo_RI C00607 MAYO_ID Cyclopiazonic Acid 1.1669987 Mayo_RI C03032 MAYO_ID Cytarabine 4.097984 Mayo_RI C02961 MAYO_ID Decarbamoylgonyautoxin 1 3.8229861 Mayo_RI C20022 MAYO_ID Deoxycytidine 4.1869845 Mayo_RI C00881 MAYO_ID Diclobutrazol 2.5739934 Mayo_RI C11235 MAYO_ID Dihydroneopterin phosphate 2.0959957 Mayo_RI C05925 MAYO_ID dTDP-D-galacturonate 6.2739663 Mayo_RI C03034 MAYO_ID Erythrono-1,4-lactone 1.8339967 Mayo_RI MAYO_ID F-Honaucin A 3.494988 Mayo_RI MAYO_ID Fumaric acid 3.7079866 Mayo_RI C00122 MAYO_ID Glutaconic acid 1.6279975 Mayo_RI C02214 MAYO_ID Gly Asp Asp 1.5639981 Mayo_RI MAYO_ID griseorhodin A 6.793961 Mayo_RI C12048 MAYO_ID Iprobenfos 1.5629978 Mayo_RI C15230 MAYO_ID Jaceidin 7-neohesperidoside 7.007959 Mayo_RI MAYO_ID L-4-Hydroxy-3-methoxy-a-methylphenylalanine 1.3399982 Mayo_RI MAYO_ID Lys Trp Lys 1.321999 Mayo_RI MAYO_ID Methyl oxalate 1.8339967 Mayo_RI C10900 MAYO_ID N-Formylmethionylphenylalanine 3.6939867 Mayo_RI MAYO_ID Nicotinamide N-oxide 2.6399932 Mayo_RI MAYO_ID Oryzalin 4.4469814 Mayo_RI C18877 MAYO_ID Oxolinic Acid 6.0469646 Mayo_RI C11342 MAYO_ID Pectolinarigenin 7-(4'''-acetylrutinoside) 3.8519862 Mayo_RI MAYO_ID Penicillin G 6.793963 Mayo_RI C05551 MAYO_ID Phe4Cl-Ser-OH 3.8519878 Mayo_RI MAYO_ID Phenolsulfonphthalein 1.4039984 Mayo_RI C12600 MAYO_ID Phenylacetylglycine 3.14799 Mayo_RI C05598 MAYO_ID p-Hydroxyprimidone 4.448981 Mayo_RI MAYO_ID Prochlorperazine 3.1499927 Mayo_RI C07403 MAYO_ID Ribothymidine 1.4959981 Mayo_RI C16744 MAYO_ID Sericetin Diacetate 3.8349857 Mayo_RI MAYO_ID Taurine 5.327975 Mayo_RI C00245 MAYO_ID Thiorphan 3.721987 Mayo_RI C01619 MAYO_ID Thymidine 1.5649977 Mayo_RI C00214 MAYO_ID Tranylcypromine glucuronide 6.3009663 Mayo_RI MAYO_ID Triphyllin B 3.3719893 Mayo_RI MAYO_ID Uracil 3.5559883 Mayo_RI C00106 MAYO_ID Uridine 2.212995 Mayo_RI C00299 MAYO_ID 180.0636@2.784993 97.9678 97.9678@7.5819573 218.0369 218.0369@2.780992 180.0628 180.0628@2.658993 113.9932 113.9932@5.6729717 146.0686 146.0686@7.06696 218.0369 218.0369@2.7799923 147.0524 147.0524@7.3209567 135.0542 135.0542@3.7189863 218.0369 218.0369@2.6599932 146.1048 146.1048@8.9309435 174.1108 174.1108@8.653945 129.0424 129.0424@6.066968 249.9674 249.9674@5.6799717 326.1691 326.1691@8.8719425 90.0336 90.0336@2.7859926 119.058 119.058@6.625962 226.0686 226.0686@2.784993 105.0432 105.0432@6.7119627 317.9554 317.9554@5.6799717 131.0575 131.0575@6.784962 385.9434 385.9434@5.6819725 119.0583 119.0583@6.6369634 453.931 453.931@5.6829715 113.993 113.993@6.029969 521.9188 521.9188@5.6819725 181.9795 181.9795@5.6799717 193.0733 589.9059@5.6799717 105.0434 105.0434@6.722962 226.0685 226.0685@2.6939929 308.1579 308.1579@9.511936 117.0792 117.0792@6.237967 299.1211 299.1211@6.636962 657.8928 657.8928@5.6819725 159.9849 159.9849@7.211958 129.9666 129.9666@5.770971 206.0207 206.0207@1.980996 232.0668 232.0668@6.7109623 187.0451 187.0451@6.627963 260.8461 260.8461@7.566955 314.1924 314.1924@8.874943 131.0942 131.0942@5.9809685 197.9309 197.9309@7.548955 326.1328 326.1328@7.1123447 101.9417 101.9417@6.2429657 133.037 133.037@8.868943 180.0658 180.0658@6.8139615 725.8801 725.8801@5.6829715 285.1055 285.1055@6.7609644 131.0943 131.0943@6.045969 214.0555 214.0555@7.07496 314.1203 314.1203@7.07196 271.0446 271.0446@6.046969 214.092 214.092@8.935943 232.9384 232.9384@7.6359496 155.0689 155.0689@9.646936 240.0665 240.0665@1.092999 135.9015 135.9015@2.0299957 195.9121 195.9121@7.6479545 149.0505 149.0505@6.0549684 298.0538 298.0538@1.1019988 181.073 181.073@6.041969 135.9011 135.9011@3.7109873 175.9438 175.9438@7.626954 113.993 113.993@5.7919703 159.985 159.985@7.218958 99.9647 99.9647@7.552956 199.0813 199.0813@6.0189695 368.1134 368.1134@2.6609929 793.8668 793.8668@5.6829715 320.0707 320.0707@8.900944 285.1051 285.1051@6.7179646 185.065 185.065@6.238966 246.082 246.082@6.6819634 173.0289 173.0289@6.7369623 232.9384 232.9384@3.7779863 206.0208 206.0208@1.9979963:1 178.9096 178.9096@7.9319525 162.0522 162.0522@2.7849915 75.035 75.035@6.643963 226.0717 226.0717@2.0259967 101.9417 101.9417@0.9552299 75.0349 75.0349@6.7969623 205.0241 205.0241@2.0009966 152.0329 152.0329@1.9549963 165.0779 165.0779@5.8509703 118.0265 131.0247@2.0229957 131.0578 131.0578@6.7919617 145.93 145.93@6.230967 117.9359 117.9359@7.6789527 173.0272 173.0272@3.7159872 135.9014 135.9014@2.9179916 246.9542 246.9542@2.7989929 394.2857 394.2857@1.1119987 958.9766 958.9766@3.3599894 314.0854 314.0854@1.0739989 131.0141 131.0141@2.1619952 113.9931 113.9931@1.0559988 332.1208 332.1208@9.720931 199.0811 199.0811@6.030969 135.9015 135.9015@2.649993 101.9417 101.9417@6.0879664 250.028 250.028@1.984996 258.8261 258.8261@3.5649881 242.0983 242.0983@8.661945 132.0201 132.0201@2.021996 256.8288 256.8288@3.5759873 103.0639 103.0639@7.3149576 129.0422 129.0422@7.3149576 197.8922 197.8922@7.6019554 137.8984 137.8984@3.7109873 233.0656 233.0656@5.847971 197.029 197.029@6.0549684 280.0667 280.0667@6.066968 232.9384 232.9384@1.7189971 522.336 522.336@8.623946 169.9957 C5 H2 N2 O5 117.9359 117.9359@7.530956 249.968 249.968@5.9899693 256.1392 256.1392@6.237967 284.1709 284.1709@6.0219684 213.9858 C6 H2 N2 O7 293.1451 293.1451@8.878942 293.0203 293.0203@6.6369634 249.9692 249.9692@5.920969 81.926 81.926@1.019999 115.0634 115.0634@6.5449643 132.0893 132.0893@8.643942 232.9383 232.9383@7.2949576 368.1133 368.1133@2.7479923 603.9211 603.9211@5.6809726 232.9384 232.9384@0.6569998 256.103 256.103@6.570963 376.0517 376.0517@1.103999 223.0561 223.0561@9.852934 1519.7472 1519.7472@5.683974 299.1212 299.1212@6.6359644 249.0605 249.0605@6.034968 265.9414 265.9414@5.75797 368.1129 368.1129@2.6599932 105.0288 105.0288@1.9929957 135.9013 135.9013@7.6169605 300.034 300.034@1.1389989 262.0118 262.0118@2.1669953 232.9387 232.9387@6.6489663 132.0201 132.0201@2.0189962 372.0732 372.0732@1.0839988 226.0687 226.0687@2.7859926 404.314 404.314@1.109999 246.9775 246.9775@7.301958 535.9338 535.9338@5.6819725 467.9462 467.9462@5.6819725 264.0407 264.0407@2.018996 1655.7212 1655.7212@5.682976 231.082 231.082@8.921952 333.0388 333.0388@8.897933 168.0512 168.0512@7.0769596 258.0823 258.0823@6.7469616 89.049 89.049@6.6459646 308.1446 308.1446@8.517947 137.8986 137.8986@2.0299957 72.0239 72.0239@2.7849917 145.9301 145.9301@0.85799944 273.9657 273.9657@7.19696 206.0594 206.0594@2.8489923 435.832 435.832@7.5489464 224.035 224.035@1.096999 135.9013 135.9013@0.9189994 195.9123 195.9123@7.4869556 250.028 250.028@1.9859957 146.0684 146.0684@7.257958 420.0583 420.0583@1.068999 399.9583 399.9583@5.6849713 157.0353 157.0353@6.657964 1383.7734 1383.7734@5.681971 102.0327 102.0327@2.790992 199.0443 199.0443@6.7689595 260.0455 260.0455@2.8399918 128.0081 128.0081@5.6799717 159.019 159.019@1.9799966 166.0473 166.0473@1.063999 173.9644 173.9644@6.8219604 184.0545 184.0545@2.0249963 178.9096 178.9096@7.670955 331.9707 331.9707@5.6819725 161.9832 161.9832@7.2049637 222.9096 222.9096@3.5359879 246.9543 246.9543@3.8069859 317.9549 317.9549@5.9869695 1029.8376 1029.8376@5.6789722 175.9488 175.9488@7.652953 696.4474 696.4474@8.623945 116.0111 116.0111@2.795992 144.0418 144.0418@2.7849925 137.8985 137.8985@2.9149916 90.0334 90.0334@2.7879927 135.9014 135.9014@2.9079914 173.9647 173.9647@7.5039554 134.0185 134.0185@2.051996 232.9383 232.9383@0.92399937 272.0771 272.0771@5.7169714 137.8986 137.8986@2.650993 300.0752 300.0752@6.058969 317.9549 317.9549@5.9809685 234.0163 234.0163@2.1979947 190.019 190.019@6.71896 246.9539 246.9539@1.1439989 671.9085 671.9085@5.6829715 259.9871 259.9871@6.6249633 279.0073 279.0073@6.711961 160.0153 160.0153@1.9759963 682.3047 682.3047@1.041999 230.0859 230.0859@6.6409626 240.0661 240.0661@1.092999 209.941 209.941@4.079984 150.0524 150.0524@1.7139971 370.2054 370.2054@8.644944 396.2833 396.2833@1.1119992 260.8231 260.8231@3.7849855 374.0523 374.0523@1.103999 246.9541 246.9541@7.644955 316.0877 316.0877@7.357957 433.1395 433.1395@8.883939 263.9828 263.9828@5.6819725 173.9644 173.9644@6.2409673 284.1709 284.1709@5.9919686 112.0276 112.0276@1.4489981 195.9122 195.9122@6.8159614 246.0822 246.0822@6.686962 302.1291 302.1291@6.045969 180.0275 180.0275@1.9719963 188.9481 188.9481@3.7859867 135.9013 135.9013@7.6309533 224.0354 224.0354@1.0939989 258.8247 258.8247@3.7749863 188.9479 188.9479@7.6359534 1097.8243 1097.8243@5.6809726 251.1526 251.1526@1.0619991 173.9632 173.9632@8.927943 204.0348 204.0348@6.6369634 145.9303 145.9303@0.9839993 132.9972 132.9972@0.7159997 175.9438 175.9438@7.518955 208.9767 208.9767@5.9899683 133.0229 133.0229@2.0439956 196.0574 196.0574@1.7149972 154.9988 154.9988@0.7139996 384.1298 384.1298@6.0389686 335.0556 335.0556@5.9839697 115.9974 115.9974@5.676972 262.8436 262.8436@7.559955 267.0689 267.0689@5.9959683 320.0342 320.0342@7.0839596 184.9773 184.9773@7.297958 308.0496 308.0496@2.0099964 173.9857 173.9857@7.5119557 246.0821 246.0821@6.7989616 141.9997 141.9997@2.0439956 253.9213 253.9213@7.5999537 75.0345 75.0345@6.6419606 206.0208 206.0208@1.9979963:2 277.8489 277.8489@7.5529547 180.8891 180.8891@7.5969534 260.823 260.823@3.547988 279.9884 279.9884@2.795992 739.8956 739.8956@5.6789722 162.0522 162.0522@2.7879925 117.936 117.936@6.820962 255.0328 255.0328@6.628962 220.8521 220.8521@1.2799985 242.0947 242.0947@8.872944 214.0557 214.0557@7.0969596 145.9301 145.9301@1.2089987 256.829 256.829@3.7699869 197.9534 197.9534@5.767967 281.9149 281.9149@5.769971 117.9359 117.9359@7.257958 136.018 136.018@1.9939959 132.0414 132.0414@1.6319971 320.0308 320.0308@1.9759963 246.9537 246.9537@7.2879577 141.0395 141.0395@6.627963 216.0705 216.0705@6.819964 232.9382 232.9382@6.5519633 242.046 242.046@1.1389989 90.0331 90.0331@5.994969 326.1327 326.1327@7.057359 145.9302 145.9302@7.191959 261.9656 261.9656@6.809962 209.9412 209.9412@7.5299554 321.0411 321.0411@6.236964 195.9122 195.9122@5.590973 183.995 183.995@7.0579596 253.0534 253.0534@6.24197 349.9032 349.9032@5.7859693 116.0109 116.0109@1.1139989 127.0204 127.0204@6.741963 206.0581 206.0581@2.6339931 568.3414 568.3414@8.622946 188.9479 188.9479@1.7209971 134.0188 134.0188@2.0469959 255.9025 255.9025@7.5879564 184.0465 184.0465@2.021996 189.0521 189.0521@5.98497 279.0074 279.0074@6.7439637 403.0447 403.0447@5.9839683:1 246.9538 246.9538@6.645963 161.9423 161.9423@2.1189954 129.0423 129.0423@7.0639596 724.6043 724.6043@1.1119987 238.8946 238.8946@7.592954 195.9125 195.9125@7.5419555 300.0334 300.0334@1.0619992 304.0215 304.0215@2.1609952 1601.7487 1601.7487@5.680978 160.0156 160.0156@1.9859958 469.9048 469.9048@5.744969 318.0446 318.0446@1.1469988 471.1594 471.1594@6.0669675 450.0703 450.0703@1.092999 145.9301 145.9301@6.1249685 385.9429 385.9429@5.9899693 145.9302 145.9302@0.82699966 249.9289 249.9289@0.9179995 131.9653 131.9653@5.76797 282.0432 282.0432@7.0779576 264.0101 264.0101@2.1759953 151.0488 2-Hydroxyadenine 508.0404 508.0404@1.096999 807.8834 807.8834@5.6829715 232.9383 232.9383@1.092999 174.0005 174.0005@7.2079678 482.2811 482.2811@8.872939 175.0309 175.0309@1.9709961 224.8761 224.8761@3.548988 699.9197 699.9197@1.117999 162.052 162.052@6.7799625 304.9288 304.9288@2.7299926 320.084 320.084@6.0539684 482.1722 482.1722@7.062958 232.9383 232.9383@7.522955 222.0328 222.0328@1.9829962:1 385.9422 385.9422@5.9839697 317.0483 317.0483@6.037969 301.0536 301.0536@5.848971 132.0895 132.0895@8.645952 132.0419 132.0419@2.7919924 195.9122 195.9122@6.542965 282.1187 282.1187@6.0539684 337.8656 337.8656@7.5669537 219.9695 219.9695@6.825962 203.0559 203.0559@6.034968 293.0229 293.0229@6.637964 113.9931 113.9931@0.99599916 434.0217 434.0217@1.098999 319.9597 319.9597@5.6799717 150.0524 150.0524@2.7879927 131.0768 131.0768@6.783962 309.1063 309.1063@6.075967 242.0644 242.0644@1.0949988 219.9693 219.9693@6.235968 267.0687 267.0687@6.024969 347.0548 347.0548@8.879943 299.1214 299.1214@6.6489644 259.0503 259.0503@2.6199913 317.955 317.955@6.228967 90.014 90.014@1.9749954 202.0554 202.0554@6.827963 117.9359 117.9359@1.109999:1 198.0489 198.0489@3.7189863 117.9359 117.9359@0.8329994 228.967 228.967@6.0729685 267.9865 267.9865@2.2879949 346.0395 346.0395@1.0779989 537.8922 537.8922@5.744971 251.972 251.972@5.6779714 282.0801 282.0801@8.927955 316.0674 316.0674@1.1019988 131.0888 131.0888@6.783962 175.9889 175.9889@0.71499974 176.0285 176.0285@1.9779968 202.0037 202.0037@7.0609593 202.9875 202.9875@7.301958 184.0367 184.0367@2.021996 237.0216 237.0216@7.425955 328.0858 328.0858@6.6149673 204.0633 204.0633@8.9309435 204.0889 204.0889@5.7279716 548.1777 548.1777@2.7909925 983.9976 983.9976@0.9189994 214.0218 214.0218@1.0979989 165.9904 165.9904@2.0959957 136.0379 136.0379@2.7129927 420.146 420.146@5.98497 214.0222 214.0222@2.7989929 226.03 226.03@1.0949988 389.0288 389.0288@6.23296 246.9542 246.9542@6.799963 339.1683 339.1683@1.0189993 297.8893 297.8893@5.774969 214.8866 214.8866@3.6470244 115.9963 115.9963@7.219965 211.9384 211.9384@7.5119543 178.026 178.026@1.9749964:1 73.953 73.953@2.4909937 92.03 92.03@1.0749991 151.0014 151.0014@0.72199976 875.869 875.869@5.6799717 165.0451 165.0451@7.6539574 274.8973 274.8973@7.9549522 145.9302 145.9302@6.2229676 116.011 116.011@6.236967 162.9201 162.9201@0.9189994 71.9559 71.9559@2.4399943 273.1307 273.1307@8.858943 168.051 168.051@7.088959 333.004 333.004@7.0709577 352.1586 352.1586@5.9879684 453.9307 453.9307@5.9919686 471.0322 471.0322@5.9839697 306.9263 306.9263@2.673993 211.9383 211.9383@7.714954 219.9682 219.9682@0.9169993 260.0474 260.0474@2.617993 605.8798 605.8798@5.7379704 302.0279 302.0279@1.1379988 338.0607 338.0607@7.3359566 250.1564 250.1564@1.1289988 137.8985 137.8985@0.92099947:1 240.0664 240.0664@1.0439992 320.9933 320.9933@2.797992 118.0081 118.0081@2.5439932 794.369 794.369@5.6769743 308.1441 308.1441@8.649943 226.0144 226.0144@1.0939989 352.1069 352.1069@6.046969 117.936 117.936@7.5339546 206.0581 206.0581@2.598993 173.9643 173.9643@5.97297 285.0257 285.0257@6.0519757 382.1079 382.1079@7.079963 146.0153 146.0153@1.9619963 205.0633 205.0633@2.842992 1018.9687 1018.9687@7.5519543 943.8564 943.8564@5.683972 294.1829 294.1829@1.1129991 316.0828 316.0828@1.0749991 90.0329 90.0329@6.4169273 287.9189 287.9189@7.787953 137.8986 137.8986@2.9119918 222.9095 222.9095@2.0239956 188.9483 188.9483@6.637964 75.0347 75.0347@6.80496 231.0459 231.0459@7.108959 122.0368 287.981@7.289957 326.1915 326.1915@0.968999 382.1808 382.1808@8.882943 126.0427 126.0427@1.4069982 140.0066 140.0066@2.0519958 245.9933 245.9933@7.059961 209.9413 209.9413@7.442956 260.049 260.049@7.1659575 194.9858 194.9858@2.4869938 284.0373 284.0373@2.5709934 650.2233 650.2233@7.0639596 161.9423 161.9423@3.5399876 178.0459 178.0459@1.6209975:1 726.3827 726.3827@5.6819677 306.0185 306.0185@2.1629949 369.0414 369.0414@5.8549705 332.0985 332.0985@6.0549684 175.0365 175.0365@6.2409663 232.9384 232.9384@6.654204 258.826 258.826@0.6089999 533.9342 533.9342@1.1219988 199.8915 199.8915@7.6019506 488.1339 488.1339@5.9849696 246.9538 246.9538@6.5599637 161.9419 161.9419@1.8389966 1247.799 1247.799@5.687972 177.9408 177.9408@7.6239567 133.0228 133.0228@2.0439956 173.9647 173.9647@6.5519648 165.9987 165.9987@2.0969956 302.8942 302.8942@1.0099994 105.0436 105.0436@8.646944 365.8768 365.8768@5.767971 272.0977 272.0977@6.739962 650.3687 650.3687@8.86495 161.9423 161.9423@7.6419544 108.0425 108.0425@2.7929926 246.9541 246.9541@7.5609555 175.9703 175.9703@2.1049955 310.0861 310.0861@8.666952 187.0447 187.0447@6.627963 457.8156 457.8156@7.573955 312.1757 312.1757@0.9789992 173.0291 173.0291@6.7369623 208.0261 208.0261@1.9639962 287.9189 287.9189@4.154984 131.0826 131.0826@6.783962 539.02 539.02@5.9869695 448.0694 448.0694@1.092999 522.091 522.091@1.0429991 131.0936 131.0936@6.7919617 188.9482 188.9482@7.3009562 135.9012 135.9012@7.587953 275.9817 275.9817@6.6469626 322.07 322.07@8.85894 1011.8437 1011.8437@5.6819725 718.2237 718.2237@1.036999 469.1289 469.1289@6.6069636 117.9358 117.9358@6.820962 244.0249 244.0249@1.2129985 401.1418 401.1418@6.588965 211.9381 211.9381@4.0729837 208.0344 208.0344@1.9639962 217.9153 217.9153@7.5889516 335.0549 335.0549@5.9839697 533.2398 533.2398@8.852939 649.9226 649.9226@1.1249989 252.0737 252.0737@4.299981 265.0796 265.0796@2.7879927 301.9977 301.9977@6.550964 195.9951 195.9951@5.6829715 381.0399 381.0399@1.1469988 556.1218 556.1218@5.9839706 494.0778 494.0778@1.054999 97.9301 97.9301@2.035996 236.101 236.101@6.7249646 315.8787 315.8787@7.5519533 284.0575 284.0575@7.0689588 141.9929 141.9929@6.235968 143.9797 143.9797@2.1969953 173.9644 173.9644@5.97497 286.0722 286.0722@1.0929991 460.1029 460.1029@6.237963 342.1992 342.1992@8.841937 213.066 213.066@6.2399673 116.0109 116.0109@7.070959 243.1078 243.1078@6.0309725:1 294.183 294.183@1.1629988 356.0189 356.0189@1.1469988 177.0292 177.0292@1.9799974 432.0398 432.0398@1.0999992 521.9183 521.9183@5.9979696 505.2362 505.2362@5.985969 716.2252 716.2252@1.036999 582.0666 582.0666@1.070999 340.0647 340.0647@5.7169704 158.0223 158.0223@1.9779968 139.0262 139.0262@1.096999 334.1504 334.1504@6.037969 213.9276 213.9276@5.7729683 195.9125 195.9125@7.0559597 227.0454 227.0454@6.784962 260.9692 260.9692@2.802992 234.9791 234.9791@3.7149868 187.0448 187.0448@6.8069615 214.8866 214.8866@3.804986 96.0222 96.0222@2.7879927 195.9124 195.9124@8.948943 151.0318 151.0318@1.9779967 177.9664 177.9664@2.121996 273.8904 273.8904@6.814963 314.0854 314.0854@1.0719991 84.0188 84.0188@1.221999 301.125 301.125@8.829944 294.1842 294.1842@6.639963 131.107 131.107@6.7919617 294.1817 294.1817@0.82699966 199.0815 199.0815@6.031969 284.0374 284.0374@2.9649913 135.9013 135.9013@1.0899991 266.1548 266.1548@0.83499944 266.8597 266.8597@1.0169991 385.0364 385.0364@6.0389686 127.0146 127.0146@6.741963 352.1399 352.1399@5.8509703 214.0208 214.0208@6.080969 268.8575 268.8575@1.0189993 286.9969 286.9969@7.066958 157.0841 157.0841@8.616944 293.9836 293.9836@2.2219949 398.0484 398.0484@8.889937 141.0398 141.0398@6.784962 360.0512 360.0512@7.4209557 457.0164 457.0164@6.24097 184.0174 184.0174@2.021996 288.0515 288.0515@1.1389989 287.109 287.109@7.0489626 115.9964 115.9964@7.2429585 169.0193 169.0193@7.3549647 131.115 131.115@6.784962 385.9454 385.9454@6.544968 137.8985 137.8985@2.664993 188.9481 188.9481@6.803962 246.9542 246.9542@6.2409673 345.0024 345.0024@7.740949 345.1428 345.1428@5.8559675 259.0886 259.0886@8.653943 371.0012 371.0012@6.6399617 256.0174 256.0174@3.7469862 90.0329 90.0329@6.046338 390.0854 390.0854@1.0809989 125.9895 125.9895@2.0539958 589.9057 589.9057@5.995967 255.0676 255.0676@6.241966 214.8864 214.8864@1.0679991 173.9646 173.9646@5.97297 305.0224 305.0224@6.793966 321.0183 321.0183@7.3799567 88.0178 88.0178@2.788992 249.9283 249.9283@3.8179886 607.0071 607.0071@5.9869695 214.8862 214.8862@0.6799997 127.0086 127.0086@6.741963 394.229 394.229@8.617945 173.965 173.965@7.239958 196.093 196.093@8.658942 507.0956 507.0956@7.2969575 294.1837 294.1837@3.800987 175.9698 175.9698@3.5959873 151.0482 151.0482@6.0569696 447.1557 447.1557@8.861944 136.0178 136.0178@1.980996 466.0852 466.0852@1.0849991 294.1828 294.1828@6.232967 295.9606 295.9606@7.223955 134.0214 134.0214@2.0629957 426.0723 426.0723@2.7939923 283.0154 283.0154@7.3289576 356.9853 356.9853@6.7129617 234.0163 234.0163@1.9719967 818.2737 818.2737@7.06696 104.0317 104.0317@1.9829962 528.0904 528.0904@6.2359667 558.3123 558.3123@8.624946 169.0267 169.0267@7.411957 179.9838 179.9838@0.94099915 624.1092 624.1092@5.980969 391.0083 391.0083@6.623962 236.984 236.984@7.4479594 202.0559 202.0559@6.244967 294.035 C9 H6 N6 O6 197.9113 197.9113@7.871952 494.1279 494.1279@7.0689573 469.9045 469.9045@5.8139663 521.9183 521.9183@5.998969 403.0447 403.0447@5.9839683:2 234.1614 234.1614@1.0739989 216.0712 216.0712@5.9839735 188.9481 188.9481@7.5539546 216.0512 216.0512@6.794962 222.0328 222.0328@1.9829962:2 672.2758 672.2758@1.0439991 267.0316 267.0316@6.0749683 438.1933 438.1933@8.667942 368.1132 368.1132@2.9019916 226.0146 226.0146@1.1979986 550.2683 550.2683@8.869934 450.1817 450.1817@1.126999 437.0292 437.0292@5.8539705 163.989 163.989@0.9419994 84.0147 84.0147@1.2219986 1134.3025 1134.3025@5.683969 580.0806 580.0806@1.0689992 263.9436 263.9436@0.9179995 573.2235 573.2235@5.985969 321.8347 321.8347@7.8529515 209.0004 209.0004@2.0879958 184.0094 184.0094@2.0219953 381.8512 381.8512@5.774977 460.2134 460.2134@1.122999 396.0733 396.0733@6.6209664 1052.4996 1052.4996@5.6849732 306.9258 306.9258@2.817992 209.9975 209.9975@2.0769954 662.1791 662.1791@7.06696 699.9197 699.9197@0.81099945:1 203.965 203.965@2.2849946 246.954 246.954@0.9939992 1007.1754 1007.1754@5.674976 352.1581 352.1581@6.034968 610.1682 610.1682@6.6019616 217.0034 217.0034@6.2409673 193.9169 193.9169@7.6859546 219.9694 219.9694@5.9809685 104.0116 104.0116@3.7179909 95.9888 95.9888@5.98897 190.0192 190.0192@6.7349634 654.0964 654.0964@1.0599989 197.9126 197.9126@7.6299553 338.8261 338.8261@7.671954 537.8922 537.8922@5.817966 267.9864 267.9864@2.269995 1066.9315 1066.9315@2.8619921 107.0476 107.0476@6.7089515 335.0771 335.0771@2.1889951 137.8985 137.8985@0.92099947:2 346.0393 346.0393@1.1349988 275.9811 275.9811@6.813966 293.0232 293.0232@6.8139615 304.9294 304.9294@2.6999927 155.9545 155.9545@6.8179607 246.9539 246.9539@6.555965 294.1832 294.1832@6.808962 164.9946 164.9946@2.1019957 220.8522 220.8522@1.1729987 117.9359 117.9359@1.109999:2 401.0209 401.0209@2.1949952 230.9452 230.9452@3.7829878 437.2482 437.2482@5.98597 385.0153 385.0153@5.845971 450.1681 450.1681@8.887945 287.919 287.919@7.5319552 214.0223 214.0223@2.8009927 222.9093 222.9093@1.2809983 178.026 178.026@1.9749964:2 217.0292 217.0292@2.033996 692.0964 692.0964@5.9839697 304.9293 304.9293@2.877992 178.9096 178.9096@7.523956 544.3174 544.3174@8.625945 258.8266 258.8266@1.1719989 654.1322 654.1322@7.2949576 179.0675 179.0675@6.6309614 258.981 258.981@7.520954 295.0216 295.0216@6.6389656 116.011 226.0687@2.689993 741.8544 741.8544@5.7379727 214.0217 214.0217@0.6319999 219.9694 219.9694@6.537963 151.0233 151.0233@6.0749683 1215.8053 1215.8053@5.6829715 253.9215 253.9215@7.531954 129.0421 129.0421@6.793961 1120.4865 1120.4865@5.6869693 216.8836 293.0949 293.0949@8.876943 830.2294 830.2294@7.0579596 298.0127 298.0127@2.0309954 224.9844 224.9844@1.9219968 95.9888 95.9888@6.2379646 222.9093 222.9093@3.7779863 219.9694 219.9694@8.6529455 718.4292 718.4292@8.611943 239.8944 239.8944@7.6239552 289.9166 289.9166@4.080984 340.2072 340.2072@0.9569993 408.0525 408.0525@5.717972 187.0145 187.0145@2.1819952 378.0744 378.0744@8.677958 249.9286 249.9286@0.9179995 318.1467 318.1467@0.7819997 271.9321 271.9321@7.6459537 939.1891 939.1891@5.6859665 258.8634 258.8634@7.652953 605.88 605.88@5.765971 186.9507 186.9507@6.595963 304.0111 304.0111@6.2409687 314.245 314.245@1.2089993:1 253.1033 253.1033@8.899942 363.9484 363.9484@7.237959 350.0315 350.0315@7.0919595 1143.1484 1143.1484@5.6889687 339.0309 339.0309@6.034968 391.8783 391.8783@7.599955 420.1456 420.1456@5.9889684 222.033 222.033@1.9829962 195.9122 195.9122@3.6579874 211.9383 211.9383@7.5219526 205.9499 205.9499@2.0739958 323.9483 323.9483@7.2119575 321.9862 321.9862@3.7169871 577.7654 577.7654@7.5569506 566.2996 566.2996@8.623949 709.1982 709.1982@5.9839644 211.9383 211.9383@6.825962 274.0022 274.0022@6.628962 289.9978 289.9978@6.6459656 777.1854 777.1854@5.982974 674.9949 674.9949@5.98897 317.9246 317.9246@0.9189994 196.036 196.036@1.9549959 334.016 334.016@2.2049947 525.0045 525.0045@6.2349687 701.9168 701.9168@1.117999 256.8874 256.8874@7.991952 246.03 246.03@8.872938 72.0241 72.0241@2.7869923 402.9062 402.9062@0.9189994 360.0914 360.0914@1.073999 278.0234 278.0234@1.9979962 161.9421 161.9421@0.97599924 180.9955 180.9955@1.0569992 209.9412 209.9412@6.8159614 359.8474 359.8474@7.5989547 136.9778 136.9778@0.7599995 323.1732 323.1732@1.1569991 188.9478 188.9478@6.562965 249.9859 249.9859@0.99799925 246.9541 246.9541@0.99199915 199.0446 199.0446@6.7849593 542.1795 542.1795@6.5979643 896.482 896.482@5.7249713 529.079 529.079@1.0849991 304.0695 304.0695@8.639941 656.0933 656.0933@1.0599989 421.2582 421.2582@1.1059989 637.8277 637.8277@5.792966 550.1596 550.1596@7.0689573 517.8266 517.8266@5.784968 223.0374 223.0374@5.862967 289.9162 289.9162@7.5419555 219.9695 219.9695@7.0639596 1166.3281 1166.3281@7.0599604 188.9482 188.9482@6.794962 1211.1361 1211.1361@5.67797 240.0666 240.0666@1.0439992 1188.4733 1188.4733@5.688971 812.4623 > limit 290.9932 290.9932@6.8089666 260.0981 260.0981@6.6509643 176.0436 176.0436@1.961996 206.0608 206.0608@8.899941 658.3127 658.3127@5.981972 589.9058 589.9058@5.9999695 450.0956 450.0956@7.0809693 174.0154 174.0154@2.0969956 376.9928 376.9928@6.748962 698.106 698.106@7.3229566 276.063 276.063@8.872942 100.017 100.017@2.7759924 316.013 316.013@6.547965 388.1225 388.1225@6.058967 540.1309 540.1309@7.057961 560.3055 560.3055@8.608946 259.8623 259.8623@7.6459537 118.0078 118.0078@2.5499935 234.0534 234.0534@2.5829926 168.0873 168.0873@8.928942 986.3231 986.3231@7.057961 316.8407 316.8407@3.6379874 96.0334 96.0334@1.5470002 696.5728 696.5728@1.117999 300.0544 300.0544@6.7159615 217.8605 217.8605@7.656948 708.1817 708.1817@7.046955 529.0811 529.0811@7.3449574 590.3254 590.3254@5.9809723 287.0445 287.0445@6.6299644 188.104 188.104@1.2639985 998.2788 998.2788@7.0679603 1052.8348 1052.8348@5.6859694 174.0346 174.0346@1.9719949 244.034 244.034@2.6099944 298.1599 298.1599@0.99199915 281.0063 281.0063@6.71396 289.9161 289.9161@7.753953 259.9855 259.9855@6.636969 348.0555 348.0555@6.0669703 1120.8217 1120.8217@5.686975 283.0776 283.0776@2.2869968 585.8145 585.8145@5.792963 427.0795 427.0795@6.70996 406.0154 406.0154@2.1849947 1066.9321 1066.9321@6.401966 217.038 217.038@6.048969 204.944 204.944@3.5569882 420.1278 420.1278@5.8529687 984.8486 984.8486@5.6849675 429.2154 429.2154@0.7549999 505.0168 505.0168@5.8569703 321.8348 321.8348@7.6569543 458.9966 458.9966@6.5929728 253.9489 253.9489@2.0879958 658.3927 658.3927@5.686969 322.2172 322.2172@0.82199866 845.1368 845.1368@7.292957 340.1739 340.1739@6.237968 161.9421 161.9421@3.7599866 484.0299 484.0299@2.780992 231.047 231.047@7.0829597 206.0594 206.0594@2.5949938 155.9547 155.9547@6.2429667 322.0074 322.0074@2.8839922 699.2943 699.2943@1.0439991 726.2999 726.2999@5.9839725 441.0967 441.0967@6.6809654 760.0833 760.0833@5.985966 274.8968 274.8968@7.4159565 183.9864 183.9864@2.0249963 433.0671 433.0671@7.0719576 407.0821 407.0821@6.641966 453.024 453.024@6.0389686 596.0779 596.0779@6.236965 317.9919 317.9919@6.787961 85.0183 85.0183@3.7199893 197.0329 197.0329@6.6389627 214.8863 214.8863@1.3029988 266.9665 266.9665@3.9829853 256.8289 256.8289@1.4219981 589.9055 589.9055@5.9969683 1256.4602 1256.4602@5.68197 129.042 129.042@7.388957 299.9588 299.9588@2.3579946 491.168 491.168@6.062964 178.0459 178.0459@1.6209975:2 305.0592 305.0592@6.6349635 258.9813 258.9813@7.7389526 243.9689 243.9689@2.0789957 578.0953 578.0953@1.0599989 359.0918 359.0918@6.708962 453.0032 453.0032@5.846973 123.9825 123.9825@5.9869695 664.0654 664.0654@6.2389684 234.028 234.028@6.0699697 193.918 193.918@7.6359496 250.0661 250.0661@2.5769932 568.1198 568.1198@6.6899676 331.0494 331.0494@7.284956 211.9382 211.9382@7.0609593 476.0402 476.0402@5.716969 338.0637 338.0637@7.3199577 196.0287 196.0287@1.9529974 402.138 402.138@6.0389686 202.9639 202.9639@7.6089544 471.0324 471.0324@5.9839697 1057.172 1057.172@5.6889715 188.9481 188.9481@0.98299915 1279.1221 1279.1221@5.6799717 118.0266 145.0354@1.9559965 216.0708 216.0708@6.0419726 751.2069 751.2069@6.6059656 845.1716 845.1716@5.9829693 200.9877 200.9877@0.89299953 159.9466 159.9466@7.567958 199.9652 199.9652@2.1079955 305.0228 305.0228@6.8049655 221.1542 221.1542@1.0749991 138.9985 138.9985@1.973996 487.8837 487.8837@0.9179992 211.9381 211.9381@4.394982 499.2377 499.2377@1.110999 220.8521 220.8521@1.1729987 258.8261 258.8261@1.4269983 653.802 653.802@5.793967 202.9637 202.9637@6.562962 256.8874 256.8874@7.5149555 205.938 205.938@0.9179995 137.8985 137.8985@7.654954 376.2823 376.2823@1.1219988 126.0315 126.0315@2.7839923 400.9202 400.9202@0.91599876 198.037 198.037@6.607964 1188.8076 1188.8076@5.683972 236.9603 236.9603@7.5159607 738.3889 738.3889@5.6469746 318.8384 318.8384@3.7739866 277.0923 277.0923@5.858967 699.9197 699.9197@0.81099945:2 567.2245 567.2245@1.1099991 250.1168 250.1168@6.7759624 218.9136 218.9136@7.5539546 337.991 337.991@2.202995 226.0234 226.0234@1.2429985 592.9919 592.9919@6.240969 259.1266 259.1266@8.640946 158.9071 158.9071@0.7729995 312.1762 312.1762@2.7929919 317.8969 317.8969@7.6819544 1147.8203 1147.8203@5.6859713 295.8385 295.8385@7.6609583 318.0277 318.0277@6.234967 259.0886 259.0886@8.644945 1125.1584 1125.1584@5.6839724 1143.4836 1143.4836@5.677974 330.0647 330.0647@7.0579515 261.9653 261.9653@6.8059626 374.0522 374.0522@1.103999 1334.378 1334.378@7.0619597 336.8447 336.8447@7.6849527 308.9237 308.9237@2.7629926 328.0373 328.0373@7.1589537 368.0641 368.0641@6.0589733 335.0216 335.0216@6.646964 852.4566 852.4566@5.638973 488.1341 488.1341@5.98897 253.9215 253.9215@7.519955 453.9305 453.9305@5.9919686 930.261 930.261@5.983964 239.9185 239.9185@7.644955 1256.795 1256.795@5.69197 634.2873 634.2873@8.642946 380.0379 380.0379@8.89095 342.0197 342.0197@2.0279963 1613.9846 1613.9846@3.1693742 1324.4471 1324.4471@5.689974 506.1808 506.1808@8.667947 1166.1447 1166.1447@5.6869683 305.0228 305.0228@6.790967 243.1078 243.1078@6.0309725:2 244.9076 244.9076@0.9179995 1176.7809 1176.7809@0.9999991 273.0288 273.0288@6.7319646 728.1153 728.1153@1.054999 186.0344 186.0344@1.0879989 867.1295 867.1295@7.3069577 246.953 246.953@6.644964 533.9339 533.9339@0.82399964 399.9564 399.9564@2.270995 282.875 282.875@3.6309876 271.9494 271.9494@3.9649851:1 331.8996 331.8996@7.5939546 555.7769 555.7769@7.5499544 202.0556 202.0556@6.244967 496.1243 496.1243@7.0619597 252.1035 252.1035@1.1089989 238.8945 238.8945@7.5409465 541.9896 541.9896@2.789992 367.9478 367.9478@1.1019988 826.4411 826.4411@5.716969 195.1097 195.1097@5.9909744 1234.1328 1234.1328@5.6839695 782.4152 782.4152@5.6489716 488.1153 488.1153@5.8519716 260.9691 260.9691@1.1399987 379.046 379.046@6.605964 1211.4702 1211.4702@5.6899705 408.2647 408.2647@1.1319989 705.8148 705.8148@5.7869654 363.8827 363.8827@7.637954 298.2498 298.2498@1.1149992 222.9091 222.9091@3.7079866 486.0247 486.0247@2.7629926 110.0482 110.0482@7.0579586 407.0186 407.0186@6.036968 158.9376 158.9376@7.5699596 298.9621 298.9621@0.91599935 664.1758 664.1758@7.0639596 472.0882 472.0882@2.9169917 283.0401 283.0401@2.856992 316.8409 316.8409@3.6379874 811.3886 811.3886@5.983971 239.0521 239.0521@1.9559963 121.9844 121.9844@2.5269938 420.0958 420.0958@6.044968 714.063 714.063@1.0569993 160.9775 160.9775@6.7029643 215.9594 215.9594@6.8049603 339.2046 339.2046@6.234966 876.2319 876.2319@7.0499573 464.0611 464.0611@6.6189613 326.1687 326.1687@1.1119988 326.1591 326.1591@1.1079988 1324.7808 1324.7808@5.686971 678.1539 678.1539@6.6089635 175.9701 175.9701@2.1039956 418.2934 418.2934@1.1319989 172.0736 172.0736@7.2869563 538.113 538.113@6.0399685 431.0921 431.0921@6.067964 95.9889 95.9889@5.9979687 413.9748 413.9748@1.1259989 131.9635 131.9635@7.737954 535.9313 535.9313@1.1219988 398.012 398.012@7.088967 1066.9318 1066.9318@1.9329962 1154.3721 1154.3721@7.0569577 334.8647 334.8647@7.5830665 176.0618 176.0618@1.961996 363.8828 363.8828@3.5059881 368.0419 368.0419@6.720961 230.9841 230.9841@6.7499623 186.8816 186.8816@2.037996 368.0158 368.0158@2.0439956 160.0089 160.0089@6.836963 526.9846 526.9846@6.5809736 162.0133 162.0133@2.1219954 342.1173 342.1173@6.064964 742.982 742.982@5.9969635 195.9123 195.9123@6.8059626 375.2524 375.2524@1.1049988 945.0202 945.0202@2.7069924 789.983 789.983@2.0199962 554.1045 554.1045@6.703963 224.0345 224.0345@1.096999 505.2358 505.2358@6.0309677 326.1943 326.1943@1.1139989 294.1832 294.1832@1.110999 226.0142 226.0142@1.1979986 244.9825 244.9825@7.3069634 518.1559 518.1559@8.897938 294.1828 294.1828@5.98497 795.6711 795.6711@7.5549536 1392.4352 1392.4352@5.692969 393.9809 393.9809@2.1789963 803.1257 803.1257@6.2299657 356.1661 356.1661@1.0799987 207.0178 207.0178@6.0659666 219.9922 219.9922@0.8909993 338.9744 338.9744@6.7109694 326.18 326.18@1.1129991 572.8611 572.8611@0.91899955 1573.7347 1573.7347@5.6849713 304.0201 304.0201@2.155995 195.0441 195.0441@1.960996 293.1092 293.1092@8.894944 394.0131 394.0131@2.043995 683.2217 683.2217@6.586963 437.2482 437.2482@6.0389676 181.8656 181.8656@2.1039953 336.0045 336.0045@3.7139869 282.8731 282.8731@1.0189993 287.9759 287.9759@2.0329962 89.0167 89.0167@2.047996 145.0349 145.0349@2.0149968 224.9068 224.9068@3.7819865 674.275 674.275@1.0439992 312.2291 312.2291@1.1629992 347.0183 347.0183@7.065961 280.8751 280.8751@1.0169991 721.7886 721.7886@5.7949643 159.9477 159.9477@7.6879544 334.0298 334.0298@5.848971 346.988 346.988@6.8179574 573.004 573.004@5.8609705 312.1757 312.1757@1.1129991 1415.0966 1415.0966@5.6899724 197.9109 197.9109@7.871952 520.9912 520.9912@5.847965 1000.2771 1000.2771@7.06696 1302.1201 1302.1201@5.690975 1036.149 1036.149@7.3069577 294.1831 294.1831@6.808962 138.0033 138.0033@1.0019993 224.0525 224.0525@1.615998 697.7139 697.7139@7.5699525 239.9908 C9 H4 O8 219.9749 219.9749@2.0629957 452.1801 452.1801@1.1309987 432.1918 432.1918@1.1659988 1392.7664 1392.7664@5.683972 231.0189 231.0189@6.0549684 263.9827 263.9827@0.8909993 543.9879 543.9879@2.7529929 357.1787 357.1787@0.9179995 350.0315 350.0315@7.0629587 732.0527 732.0527@6.240966 173.0224 173.0224@6.5329638 108.0425 108.0425@3.7189863 275.8964 275.8964@7.4309564 302.0099 302.0099@1.1259991 209.1132 209.1132@8.909933 352.9904 352.9904@6.635963 892.5393 892.5393@8.583945 832.2262 832.2262@7.06196 322.0329 322.0329@7.0809574 247.9933 247.9933@7.07497 249.0468 249.0468@3.7189856 351.0134 351.0134@6.693961 695.1456 695.1456@6.692962 306.9266 306.9266@2.6689928 255.9003 255.9003@7.5869555 1419.7677 1419.7677@5.6769753 293.0232 293.0232@6.760963 201.0294 201.0294@6.7239614 870.4671 870.4671@5.8799696 384.1995 384.1995@6.3189735 618.2557 618.2557@8.887939 184.9764 184.9764@7.6129537 444.1514 444.1514@8.869942 224.8559 224.8559@2.0339952 281.9519 281.9519@0.7749997 914.4921 914.4921@6.003966 450.204 450.204@3.7639859 802.1336 802.1336@1.0519993 274.986 274.986@2.7839923 283.0405 283.0405@2.5759933 204.9662 204.9662@6.706961 145.0521 145.0521@1.1479998 371.0547 371.0547@6.5459642 279.9371 279.9371@6.826966 892.2456 892.2456@6.593964 300.9262 300.9262@1.0569992 1523.732 1523.732@5.6879716 879.3755 879.3755@5.980966 366.2537 366.2537@1.1239989 889.1177 889.1177@7.323957 407.0838 407.0838@6.641962 391.8785 391.8785@6.667963 352.107 352.107@7.0499616 175.962 175.962@6.8229623 718.21 718.21@7.0809593 250.0459 250.0459@6.052968 222.1609 222.1609@1.1049988 556.1219 556.1219@5.9839706 289.0282 289.0282@6.545969 142.9668 142.9668@6.7069693 444.9803 444.9803@6.7479606 1460.4222 1460.4222@5.6889687 174.088 174.088@1.3109984 913.1586 913.1586@5.9889703 1058.1415 1058.1415@7.3199577 730.113 730.113@1.0569993 521.9184 521.9184@5.996969 169.9881 169.9881@5.988968 330.1611 330.1611@1.1659987 743.4015 743.4015@5.9839725 1166.4783 1166.4783@5.6899705 422.3166 422.3166@1.1049986 998.247 998.247@5.985973 344.051 344.051@8.916936 723.1612 723.1612@6.033972 233.9921 233.9921@0.9839993 84.9399 84.9399@1.1519983 243.1829 243.1829@1.2749993 302.0739 302.0739@6.058969 240.9191 240.9191@7.720954 523.1913 523.1913@6.045973 274.8971 274.8971@7.2049584 239.0655 239.0655@3.7219858 246.9757 246.9757@7.6979527 376.1642 376.1642@8.831946 1641.7214 1641.7214@5.6779714 318.8378 318.8378@0.6129999 278.1519 278.1519@1.1089991 176.081 176.081@1.9619957 382.1077 382.1077@7.079963 214.0219 606.101@6.033973 216.8836 216.8836@1.2929986 627.1575 627.1575@6.683971 216.0904 216.0904@6.783962 295.9929 295.9929@0.99799925 348.0774 348.0774@8.620949 269.9703 269.9703@7.073962 227.0813 227.0813@5.9859705:1 337.0754 337.0754@2.190996 455.205 455.205@6.0469685 1374.4447 1374.4447@5.6789746 839.0149 839.0149@2.7149928 649.9226 649.9226@0.81299967 573.2235 573.2235@5.9899693 544.028 544.028@5.7199745 173.9652 173.9652@1.1119987 669.7755 669.7755@5.785967 391.8781 391.8781@7.3149576 372.0569 372.0569@8.672959 208.0941 208.0941@6.0699644 172.0733 C6 H10 N3 O3 1460.753 1460.753@5.68697 161.9426 161.9426@7.5999613 296.2347 296.2347@1.1059989 652.1146 652.1146@1.0549992 819.1933 819.1933@6.6089635 828.0705 828.0705@5.9879684 410.2707 410.2707@1.1339989 107.0478 107.0478@6.7269607 112.0077 112.0077@0.7169996 550.159 550.159@7.0689573 293.9836 293.9836@2.2199957 334.03 334.03@1.1169989 328.0446 328.0446@2.569994 287.0401 287.0401@6.063968 1038.1482 1038.1482@7.3209567 275.9824 275.9824@3.713987 1483.0844 1483.0844@5.6889706 439.3049 439.3049@8.882936 495.067 495.067@6.71396 174.9327 174.9327@1.9679965 352.8732 352.8732@7.558956 633.3399 633.3399@8.841942 521.012 521.012@6.033969 287.0454 287.0454@6.6299663 434.9932 434.9932@2.188997 302.1277 302.1277@6.0499682 281.1098 281.1098@8.636944 422.1631 422.1631@1.1649989 260.969 260.969@1.092999 295.0215 295.0215@6.6349635 302.0086 302.0086@5.7739706 870.4667 870.4667@6.0089674 339.2043 339.2043@5.996969 165.9905 165.9905@2.0969956 1528.4109 1528.4109@5.689972 236.9601 236.9601@6.8199615 588.9782 588.9782@5.8469744 360.0516 360.0516@7.4319577 180.0223 180.0223@1.960996 211.9384 211.9384@7.155959 486.1171 486.1171@6.6979675 410.1868 410.1868@8.841935 574.1684 574.1684@8.677943 279.9372 279.9372@6.244967 640.9918 640.9918@5.862968 988.1593 988.1593@1.0169991 394.0648 394.0648@6.7519608 618.1468 618.1468@7.0879583 322.0116 322.0116@2.5719934 320.084 320.084@6.0549684 314.245 314.245@1.2089993:2 766.1033 766.1033@1.0289993 178.0263 178.0263@1.9779967 442.2109 442.2109@0.9639994 243.969 243.969@2.0799956 155.9555 155.9555@5.97297 450.348 450.348@1.1009986 203.9351 203.9351@5.653971 351.0201 351.0201@0.91999924 294.0589 294.0589@5.716973 1066.9323 1066.9323@6.1549687 1415.432 1415.432@5.688974 367.948 367.948@1.098999 366.9184 366.9184@0.94099915 685.7501 685.7501@5.7769694 549.7753 549.7753@5.769968 349.0336 349.0336@6.638964 556.1031 556.1031@5.851971 401.0217 401.0217@6.0629687 433.2402 433.2402@8.623943 104.0117 104.0117@7.0619597 318.1256 318.1256@2.2339954 371.0005 371.0005@6.6399617 535.7966 535.7966@5.7789726 108.0329 108.0329@0.8049996 340.2078 340.2078@1.1119987 253.9489 253.9489@3.5939877 242.0648 242.0648@1.0929991 1438.0929 1438.0929@5.674974 544.252 544.252@8.862939 681.129 681.129@6.6999636 260.044 260.044@2.0239956 612.2389 612.2389@8.883939 432.1767 432.1767@8.61893 420.3087 420.3087@1.1579988 273.0934 273.0934@7.0929594 227.0813 227.0813@5.9859705:2 730.162 730.162@7.084959 269.083 269.083@5.9799685 520.1055 520.1055@6.037967 291.0437 291.0437@6.6799617 916.6052 916.6052@1.0069991 1442.4312 1442.4312@5.69698 702.2751 702.2751@8.650947 373.1078 373.1078@6.691962 222.8688 222.8688@1.0189987 274.8975 274.8975@8.930941 701.9172 701.9172@0.81099945 605.101 605.101@6.6259627 822.1691 822.1691@6.694962 455.001 455.001@6.543968 382.0589 382.0589@6.693958 1428.0366 1428.0366@2.7469926 282.1186 282.1186@6.059968 309.932 309.932@7.6849537 1502.4281 1502.4281@7.0499606 1000.9278 1000.9278@1.0179987 792.5917 792.5917@1.1119992 782.4147 782.4147@5.6609716 316.8409 316.8409@3.631987 278.0233 278.0233@2.0719957 260.9708 260.9708@6.236967 310.0868 310.0868@8.66495 413.9747 413.9747@0.8599994 585.3323 585.3323@8.619945 310.1805 310.1805@0.8309998 314.0856 314.0856@1.0719991 393.0671 393.0671@6.740971 150.0338 C3 H8 N3 O2 S 484.2314 484.2314@1.1049987 182.8931 182.8931@7.671961 384.1971 384.1971@1.076999 351.868 351.868@6.809962 896.4774 896.4774@5.977968 964.4643 964.4643@5.9759674 816.3968 816.3968@8.613945 352.875 352.875@7.9949503 582.117 582.117@6.076973 266.9189 266.9189@0.91799945 257.0504 257.0504@6.6179657 365.2889 365.2889@5.9949703 213.0013 213.0013@6.066965 92.0302 92.0302@1.0729989 824.2589 824.2589@6.5819683 535.931 535.931@0.82399946 298.0117 298.0117@2.0289958 708.9789 708.9789@5.865966 555.1642 555.1642@6.049964 229.9751 229.9751@6.6449666 403.1644 403.1644@0.7219998 273.0933 273.0933@7.025959 452.117 452.117@6.0379715 312.176 312.176@2.0299957 1619.06 1619.06@5.688976 914.1409 914.1409@1.0209991 1322.4219 1322.4219@7.04596 914.4928 914.4928@6.0169683 365.0287 365.0287@6.6769643 529.0829 529.0829@7.359957 656.9657 656.9657@5.849969 1224.2861 1224.2861@7.0659637 145.0347 145.0347@1.9549963 338.2116 338.2116@0.8461527 341.8058 341.8058@7.6899533 738.3898 738.3898@5.657972 391.8789 391.8789@6.7969623 369.984 369.984@0.8599997 303.0272 303.0272@6.6399693 1136.196 1136.196@1.0139993 286.9791 286.9791@2.0309954:1 417.2159 417.2159@1.098999 378.0743 378.0743@8.666941 560.3067 560.3067@8.608943 357.178 357.178@1.1629988 1056.2357 1056.2357@7.07196 646.1278 646.1278@1.160999 478.1759 478.1759@8.850937 224.8668 224.8668@1.0189986 231.0828 231.0828@7.0659595 275.9809 275.9809@6.8109646 316.0841 316.0841@1.0739989 769.7108 769.7108@5.775973 1033.285 1033.285@6.5909643 484.0304 484.0304@6.0669675 870.4672 870.4672@6.0089674 473.2114 473.2114@6.0499673 487.2275 487.2275@6.0389695 242.1506 242.1506@1.1199993 312.1759 312.1759@7.686954 412.257 412.257@6.6309643 237.1206 237.1206@1.1129992 92.9749 92.9749@2.476994 566.2995 566.2995@8.623949 624.1097 624.1097@5.980969 607.1892 607.1892@5.8459735 356.1667 356.1667@1.0819991 145.0516 145.0516@1.9209963 886.2597 886.2597@7.07596 673.1466 673.1466@1.162999 245.0378 245.0378@6.055967 363.8828 363.8828@7.282958 238.0927 238.0927@6.0259733 123.9826 123.9826@5.976968 478.351 478.351@1.2259986 240.0472 240.0472@1.953995 123.032 123.032@4.0989842 800.7903 800.7903@7.5429554 869.1253 869.1253@7.3149576 1227.164 1227.164@7.318957 437.0243 437.0243@2.0379958 627.3593 627.3593@8.634935 911.1126 911.1126@7.317957 349.9098 349.9098@7.642957 441.2304 441.2304@1.1169989 1066.233 1066.233@5.9839664 227.0393 227.0393@6.0629687 147.9123 147.9123@1.0209991 590.3253 590.3253@5.9809723 149.0695 149.0695@3.2629902 762.3927 762.3927@8.634943 430.2021 430.2021@1.1259989 840.1221 840.1221@1.0239992 187.0453 187.0453@6.8799615 401.0289 401.0289@6.061969 1574.0671 1574.0671@5.6839757 337.9912 337.9912@2.196995 373.0421 373.0421@4.2289834 896.0582 896.0582@5.9919696 612.0154 612.0154@5.7229714 357.1777 357.1777@0.9179995 622.0918 622.0918@6.710962 268.9888 268.9888@2.315994 269.9704 269.9704@6.0679703 588.9992 588.9992@6.031969 604.9523 604.9523@5.83997 1056.9017 1056.9017@2.0349958 406.0451 406.0451@7.3959556 322.0327 322.0327@7.0769596 188.0102 188.0102@2.1769955 635.212 635.212@1.1119992 288.0507 288.0507@5.752975 399.9567 399.9567@2.269995 292.1673 292.1673@1.117999 280.1997 280.1997@5.995967 781.5323 781.5323@1.1149985 724.0668 724.0668@6.036972 177.968 177.968@3.5829878 981.1453 981.1453@5.987972 960.232 960.232@6.6019645 409.9413 409.9413@7.2139544 754.1815 754.1815@6.672965 165.042 165.042@1.6909976 453.1039 453.1039@5.847972 284.2714 284.2714@1.0749996 335.023 335.023@6.8419614 318.0278 318.0278@5.9799685 405.8933 405.8933@6.6649632 696.2574 696.2574@8.658944 658.3129 658.3129@5.983973 1178.2843 1178.2843@7.0629597 499.0814 499.0814@6.071965 237.1229 237.1229@1.1129992 352.0623 352.0623@2.5819936 250.0657 250.0657@2.5769932 242.9715 242.9715@2.0809958 509.0827 509.0827@6.695964 335.9845 335.9845@6.065967 712.339 712.339@8.858949 245.1042 245.1042@1.8479964 636.1397 636.1397@8.665949 467.814 467.814@5.7749715 914.5214 914.5214@8.575945 411.1702 411.1702@0.96399945 1578.4092 1578.4092@5.6899705 1210.2137 1210.2137@1.0139992 562.1153 562.1153@7.0779576 1346.3354 1346.3354@7.0619597 445.2104 445.2104@0.77099955 588.092 588.092@6.0359664 898.2146 898.2146@7.0719624 622.9814 622.9814@5.979963 1345.036 1345.036@2.5059936 380.1636 380.1636@0.9789996 398.0122 398.0122@7.0809674 339.2043 339.2043@5.8509703 455.1097 455.1097@6.657963 264.86 264.86@3.4889882 428.2925 428.2925@1.1029991 753.7363 753.7363@5.7859716 808.1465 808.1465@6.688962 471.091 471.091@2.9499915 1180.281 1180.281@7.0659666 448.1422 448.1422@4.1089845 280.0017 280.0017@1.2129985 549.0288 549.0288@3.7189872 122.0378 122.0378@1.1259987 674.0884 674.0884@6.033974 508.2892 508.2892@1.1119988 394.1791 394.1791@0.9709994 253.9499 253.9499@2.5359936 230.89 230.89@2.035996 1058.2418 1058.2418@7.0639596 146.0569 146.0569@1.4739982 205.061 205.061@1.6149977 380.0015 380.0015@7.0889616 226.0142 226.0142@1.0949988 336.9592 336.9592@4.211983 231.0187 231.0187@6.045969 950.204 950.204@6.5909667 1348.3313 1348.3313@7.059961 256.8873 256.8873@7.5269556 901.0767 901.0767@7.340963 928.9591 928.9591@3.718985 468.075 468.075@6.050968 724.9521 724.9521@5.8479667 298.1599 298.1599@0.9969991 308.0823 308.0823@3.7189872 330.1604 330.1604@2.0249963 191.1064 191.1064@1.1179988 513.2524 513.2524@1.1119988 198.0375 C5 H10 O8 1528.7454 1528.7454@5.6949706 718.2104 718.2104@7.070959 202.9876 202.9876@7.6929545 448.3405 448.3405@1.1639991 157.0226 157.0226@2.0979953 746.1417 746.1417@6.6119633 234.0355 234.0355@1.0569991 636.1083 636.1083@6.7039676 853.6715 853.6715@5.775971 673.089 673.089@6.622965 692.0961 692.0961@5.9839697 331.9305 331.9305@0.9169993 255.9909 255.9909@6.546965 1010.2338 1010.2338@7.0649595 438.3103 438.3103@1.1639985 300.9257 300.9257@1.0569992 837.698 837.698@5.7739735 272.0981 272.0981@6.739962 332.0713 332.0713@7.079961 603.7843 603.7843@5.784967 483.1236 483.1236@6.060967 777.1868 777.1868@5.982974 368.2521 368.2521@1.1229987 522.9888 522.9888@6.54497 328.2606 328.2606@1.1149994 131.9513 131.9513@1.2459984 271.9494 271.9494@3.9649851:2 1412.7904 1412.7904@2.794992 272.077 272.077@5.742971 314.9418 314.9418@1.0559988 256.887 256.887@7.435956 675.1764 675.1764@5.850972 785.6843 785.6843@5.7729692 631.3256 631.3256@8.842943 624.0905 624.0905@5.8569746 263.9198 263.9198@1.0179985 187.0144 187.0144@2.170995 914.4925 914.4925@6.003966:1 202.9638 202.9638@6.7889624 1064.1746 1064.1746@1.0159997 318.0271 318.0271@5.9959683 242.0645 242.0645@1.0469993 887.1797 887.1797@6.617964 1012.2311 1012.2311@7.059957 1066.2643 1066.2643@7.0789566 391.8787 391.8787@6.8009615 1516.3844 1516.3844@7.058964 734.3967 734.3967@8.592954 408.1776 408.1776@1.0549991 231.0185 231.0185@5.993968 670.3043 670.3043@1.1019989 249.0678 C12 H13 N2 O2 S 921.7035 921.7035@5.78897 756.3784 756.3784@8.623941 599.947 599.947@2.7649927 1505.7458 1505.7458@5.686971 613.1415 613.1415@6.6919646 1437.7573 1437.7573@5.666973 688.0818 688.0818@7.306957 856.4885 856.4885@5.842967 202.9641 202.9641@6.5609636 256.2396 256.2396@1.1069994 391.936 391.936@7.219958 965.2973 965.2973@6.584968 223.1068 223.1068@1.7389975 198.0664 198.0664@1.100999 336.9588 336.9588@7.7639537 413.2256 413.2256@1.1039994 387.0136 387.0136@6.544973 672.9398 672.9398@5.8389726 428.1014 428.1014@7.148955 816.3958 816.3958@8.613945 1412.2843 1412.2843@2.6659925 585.3313 585.3313@8.617945 504.1692 504.1692@6.2859645 763.1316 763.1316@6.6989694 986.16 986.16@1.0179993 838.1246 838.1246@1.0239993 334.0159 334.0159@2.195995 160.1077 160.1077@1.2759986 634.1486 634.1486@6.0669765 356.1667 356.1667@6.2469654 640.0644 640.0644@5.850975 210.052 210.052@1.6609973 581.2408 581.2408@1.1119989 182.8987 182.8987@7.6569514 424.3154 424.3154@1.1029992 237.8936 237.8936@0.7749997 228.0874 228.0874@5.856968 266.155 266.155@1.1139989 1079.5254 1079.5254@2.5489936 703.7225 703.7225@5.769972 380.9858 380.9858@6.070969 340.2069 340.2069@2.031996 288.0729 288.0729@6.0299735 1060.179 1060.179@1.013999 432.3453 432.3453@1.1039991 656.081 656.081@6.0349674 547.2553 547.2553@8.834942 332.0437 332.0437@5.9809737 464.282 464.282@1.1119989 921.657 921.657@5.7879705 879.0876 879.0876@7.3229566 836.1834 836.1834@6.6709666 270.0074 270.0074@6.5519686 183.8674 183.8674@2.0919955 1101.2706 1101.2706@6.5859623 263.944 263.944@0.9189994 209.1048 209.1048@1.4589978 1054.3098 1054.3098@7.052962 277.0619 277.0619@6.0749636 936.5025 936.5025@8.603948 384.15 384.15@0.9699993 402.0843 402.0843@0.98699915 314.2449 314.2449@1.2089993 949.1924 949.1924@6.678967 504.0688 504.0688@1.0699989 458.3133 458.3133@1.106998 567.0687 567.0687@6.0709653 288.984 288.984@7.521955 1428.534 1428.534@2.5969932 424.162 424.162@1.1669985 842.1846 842.1846@7.0659575 650.1078 650.1078@6.073974 539.2023 539.2023@5.8479686 1373.5372 1373.5372@2.669993 437.0246 437.0246@2.0379958 312.0321 312.0321@2.571992 300.2659 300.2659@1.1119994 1053.0225 1053.0225@2.5859935 260.105 260.105@1.185999 201.0888 201.0888@5.9959683 834.2402 834.2402@7.040959 550.2109 550.2109@1.1079991 297.9218 297.9218@0.9179999 320.1834 320.1834@1.3239987 287.0398 287.0398@6.0649667 438.2455 438.2455@1.1009991 370.1348 370.1348@0.97899973 1321.5287 1321.5287@2.7209926 760.0834 760.0834@5.985966 148.051 148.051@5.8499703 210.0876 210.0876@1.260999 937.6314 937.6314@5.7709723 403.1174 403.1174@5.9799695 391.877 391.877@7.0579596 619.7584 619.7584@5.7749667 303.0682 303.0682@5.8549695 395.8757 395.8757@7.68496 357.9808 357.9808@2.0359952 286.9791 286.9791@2.0309954:2 844.1815 844.1815@7.0679584 307.0211 307.0211@6.7969623 468.3224 468.3224@1.226999 402.0172 402.0172@1.0539992 154.9986 154.9986@1.0109993 1182.2883 1182.2883@7.056959 158.0937 158.0937@1.1899992 651.9199 651.9199@0.8149992 870.4669 870.4669@6.0089674 1490.4719 1490.4719@7.0319567 998.5308 998.5308@1.017999 1058.1411 1058.1411@7.323957 914.4925 914.4925@6.003966:2 202.9123 202.9123@0.92099965 809.5828 809.5828@1.1069988 418.9917 418.9917@7.346963 935.1777 935.1777@6.6779666 347.0172 347.0172@6.7919645 870.4678 870.4678@6.0089684 996.5316 996.5316@1.017999 408.1951 408.1951@0.9589991 1005.6186 1005.6186@5.7789683 890.1548 890.1548@6.667966 332.0439 332.0439@5.990969 846.5462 846.5462@2.1309962 579.9711 579.9711@6.8069615 776.0391 776.0391@5.855977 1021.5932 1021.5932@5.77297 841.4981 841.4981@1.1129982 826.4412 826.4412@5.713969 334.0989 C15 H20 N2 O3 S 90.0332 90.0332@3.1809895 188.0482 188.0482@2.692993 627.2724 627.2724@9.993934 308.1195 C15 H20 N2 O3 S null 3.8569865 216.0395 216.0395@4.542981 290.1087 C15 H18 N2 O2 S 180.9158 180.9158@3.6859875 310.1379 310.1379@9.6399355 244.0914 244.0914@3.8099864 188.0486 90.0332@3.5049882 216.0396 216.0396@7.7639523 260.1002 C6 H12 N8 O4 130.0265 216.0395@7.277957 346.0933 188.0482@3.067991 270.0946 270.0946@3.1909902 232.9384 232.9384@3.517988 256.8289 256.8289@4.3059826 258.8261 258.8261@4.1359844 200.9761 200.9761@5.464974 366.0768 C11 H11 O14 645.2823 645.2823@9.972932 368.1134 368.1134@3.7099874 356.0803 C16 H14 N5 O3 S 686.2091 686.2091@6.7899623 346.0933 346.0933@3.847986 135.9011 135.9011@3.378989 86.0383 C4 H6 O2 299.1214 299.1214@6.8179607 308.1169 308.1169@6.2949667 178.919 178.919@3.5989878 226.0679 226.0679@3.1779904 736.3356 736.3356@9.935933 308.1198 C15 H20 N2 O3 S null 6.7759624 232.9384 232.9384@2.8009927 278.0809 C15 H10 N4 O2 101.9417 101.9417@0.9889984 226.0681 226.0681@3.6269877 308.1572 308.1572@9.914933 175.9616 175.9616@7.7229533 488.1836 240.0871@2.786992 334.0988 Penicillin G null 3.8519862 226.0684 C05551 226.0684@6.004973 88.0177 C6 H2 N 239.1001 C6 H15 N4 O6 381.0995 381.0995@5.461973 188.0486 188.0486@3.743987 226.0684 226.0684@8.6259365 334.0989 Penicillin G null 7.4699564 278.0808 C05551 278.0808@2.783991 173.9644 173.9644@5.571973 218.0366 218.0366@7.428956 184.0218 C5 H4 N4 O4 258.8261 258.8261@4.5069814 695.2593 695.2593@9.999933 232.938 C5 H3 N3 O2 S3 270.0948 270.0948@4.9819775 527.1735 C28 H31 O8 S 244.9747 C6 H3 N3 O6 S 218.0368 218.0368@7.1819587 434.0246 C32 H4 N O2 354.175 354.175@8.5989485 183.0391 C5 H5 N5 O3 227.0714 227.0714@2.788994 244.0338 244.0338@3.5969877 255.0943 255.0943@6.825961 101.9417 101.9417@7.5269556 224.9147 224.9147@7.1789584 193.0932 null 6.3829646 581.2659 581.2659@9.988934 216.8843 216.8843@4.5619802 308.1195 C15 H20 N2 O3 S null 6.044968 180.0654 180.0654@6.635962 311.1579 311.1579@6.0339675 443.1189 C18 H17 N7 O7 180.0649 180.0649@6.2055078 230.1412 278.0812@3.7059865 232.9384 232.9384@6.7997727 246.9541 C5 H N3 O7 S 101.9417 101.9417@6.5979633 308.1192 308.1192@6.795962 495.0537 C34 H9 N O4 367.1165 367.1165@3.7199862 244.0692 244.0692@1.680997 162.0527 162.0527@2.7789948 297.1419 297.1419@6.2409673 296.0494 296.0494@7.6139545 209.9412 209.9412@8.04195 463.0637 368.1126@3.8529859 229.9509 4-Hydroxy-5,7,2-trimethoxyflavanone 4-rhamnosyl-(1-6)-glucoside 284.0372 284.0372@3.6369874 527.1731 C28 H31 O8 S null 5.088977 169.034 169.034@7.400956 249.9702 249.9702@6.2339673 114.032 114.032@2.7852151 311.1211 311.1211@6.788961 181.9795 181.9795@6.0019684 260.823 260.823@4.55998 141.9825 141.9825@3.323989 88.9809 88.9809@3.2989893 143.9794 143.9794@3.3219893 424.0684 206.059@3.5649881 226.0681 226.0681@8.528949 145.9302 145.9302@6.9809604 262.1385 262.1385@8.472945 548.1772 548.1772@3.706987 244.0684 244.0684@3.8229861 222.8497 222.8497@7.675954 488.1836 488.1836@4.448982 209.9411 209.9411@4.518981 712.3071 712.3071@10.37093 684.2758 684.2758@10.845925 220.8523 220.8523@7.685956 229.0439 C6 H7 N5 O5 256.8288 256.8288@4.4939814 147.0524 147.0524@7.5749545 60.0243 60.0243@2.786992 348.0902 C9 H14 N7 O8 202.0445 202.0445@3.2879899 374.0694 374.0694@3.5939877 269.1098 269.1098@6.646964 232.9389 232.9389@6.9509587 641.2875 641.2875@10.026931 342.166 342.166@6.5569634 374.0891 374.0891@6.503965 262.1387 262.1387@8.670945 412.0846 C13 H14 N7 O9 367.1167 367.1167@2.6669927 756.1376 756.1376@3.8229864 90.9778 90.9778@3.3319898 299.1214 299.1214@9.046942 232.0664 232.0664@6.725962 1893.0345 1893.0345@3.3389919 274.0818 C11 H10 N6 O3 125.0144 C33 H34 N8 O5 S2 308.1175 308.1175@6.6263347 326.1687 326.1687@9.856934 145.9305 145.9305@6.494964 309.1087 309.1087@8.858943 280.0879 280.0879@4.959978 488.1835 488.1835@4.448982 222.9094 222.9094@2.9769912 388.0614 C11 H12 N6 O10 226.0681 226.0681@6.237967 326.1325 326.1325@8.565942 282.0349 C8 H6 N6 O6 458.1454 458.1454@3.7099874 151.0487 8-Hydroxyadenine 371.1156 371.1156@4.448982 727.3727 727.3727@10.003932 294.0399 294.0399@2.6939929 336.1645 336.1645@11.116931 209.9413 209.9413@7.670955 472.0875 472.0875@3.6829875 956.9791 956.9791@0.98799926 72.0242 72.0242@2.783994 105.0433 105.0433@9.06794 285.1059 285.1059@9.073942 299.1209 299.1209@8.7469425 216.8837 216.8837@7.2319574 159.9849 159.9849@7.5689526 734.1437 C36 H26 N6 O10 S 243.0585 243.0585@2.7929919 251.1649 251.1649@8.864943 222.0188 222.0188@3.9529855 198.0304 198.0304@1.4539981 312.051 312.051@4.9969783 326.1324 326.1324@9.154939 73.9531 73.9531@3.3139892 373.1374 143.9795@2.4779935 274.0271 274.0271@3.350989 284.0385 284.0385@2.8239915 677.1536 C35 H15 N15 O2 642.2191 642.2191@6.786963 690.1805 C32 H32 N7 O7 S2 144.0416 144.0416@2.7839935 140.0327 C4 H4 N4 O2 242.0361 242.0361@3.816986 374.0695 374.0695@3.18699 258.8262 258.8262@2.9609914 463.0639 463.0639@4.4469814 330.1051 C23 H22 O2 243.0846 C40 H18 N8 O6 137.8986 137.8986@7.618954 1208.5337 1208.5337@9.988934 277.0842 277.0842@3.7109869 371.1155 371.1155@3.8709865 332.1207 332.1207@9.902928 231.0686 C10 H15 O4 S 256.829 256.829@2.9899912 1679.027 1679.027@3.3469915 945.0189 945.0189@3.3169897 295.1261 295.1261@6.5439644 220.8524 220.8524@2.9799912 324.1143 312.1535@8.744942 239.0998 C6 H15 N4 O6 null 6.3799663 222.9093 222.9093@3.8029861 679.152 C21 H33 N3 O22 376.107 C14 H16 N8 O3 S 449.048 C33 H7 N O2 757.1677 > limit null 4.4459815 376.1458 376.1458@11.06992 72.024 72.024@3.1529906 325.093 325.093@2.5729947 593.0829 C20 H13 N14 O7 S 159.0191 159.0191@1.9999957 156.0163 C5 H4 N2 O4 189.099 189.099@8.854941 368.1134 368.1134@3.4619884 232.9382 232.9382@6.2622166 62.9987 62.9987@1.7039987 495.0538 C27 H9 N7 O2 S 102.0327 102.0327@2.784993 397.0948 397.0948@6.794961 256.8288 256.8288@0.64099985 270.0949 270.0949@8.635945 311.1577 311.1577@6.102966 222.9096 222.9096@4.5259814 449.0472 449.0472@3.8579862 352.1094 352.1094@6.7789617 447.2198 447.2198@8.848943 273.8901 273.8901@7.5342894 251.032 251.032@3.1559904 316.8406 316.8406@4.3239822 1134.622 1134.622@6.6269617 432.986 432.986@3.8469872 234.0994 243.0583@4.333982 293.1473 293.1473@8.644944 514.163 514.163@6.8089604 244.9747 244.9747@2.692993 273.8902 273.8902@7.9949527 368.1129 368.1129@4.4489903 208.9376 208.9376@13.452906 211.9382 211.9382@4.5449805 224.9079 224.9079@3.5239878 244.034 244.034@2.9039917 420.1336 420.1336@3.879986 470.2117 470.2117@11.0959215 198.0378 C5 H10 O8 null 1.3639982 685.3132 685.3132@9.968933 839.0144 839.0144@3.3339891 458.1452 458.1452@2.7299926 368.0758 90.9779@2.3689945 216.8834 216.8834@0.78199995 133.9062 133.9062@2.9129918 249.9713 249.9713@6.5399632 270.9541 C7 H N3 O7 S 424.0384 C14 H10 N5 O11 180.0659 180.0659@5.856969 232.9384 232.9384@7.5377502 177.0085 177.0085@4.432986 116.0109 116.0109@0.83299947 240.0739 240.0739@0.9679993 376.1071 376.1071@3.8849857 75.0346 null 3.1489913 434.9851 434.9851@3.866986 1676.0314 1676.0314@3.3339915 292.999 292.999@3.1539903 968.3215 > limit null 4.448982 287.9187 287.9187@4.554981 270.0948 270.0948@8.585944 174 174.0@7.220967 252.1046 252.1046@6.536965 188.9481 188.9481@4.4309835 227.9727 227.9727@7.2256994 335.0466 CAY10443 139.9943 139.9943@2.0639958 374.0913 C22 H10 N6 O 372.0729 372.0729@6.7949634 220.8517 220.8517@0.63799983 668.1983 668.1983@4.9619775 246.9542 C5 H N3 O7 S null 4.4499817 1011.0356 1011.0356@3.1389904 102.0323 102.0323@3.16599 708.1351 C35 H14 N15 O4 262.0517 262.0517@1.2339987 205.0207 C7 H10 Cl N2 O S 527.1734 C28 H31 O8 S null 5.6269717 1888.0421 1888.0421@3.3199914 206.0593 206.0593@3.7939856 747.1384 747.1384@3.8079858 307.0651 C9 H13 N3 O9 337.1095 C15 H19 N3 O4 S 409.1135 409.1135@8.398944 175.0836 175.0836@6.385968 290.0746 C10 H14 N2 O8 671.2967 671.2967@10.017931 443.1745 C20 H25 N7 O3 S 314.1561 314.1561@8.865943 158.0182 158.0182@5.6269717 2106.0442 2106.0442@3.3409917 344.0961 C12 H16 N4 O8 133.9061 133.9061@3.597988 223.105 223.105@6.526964 158.0181 158.0181@5.8129706 366.0781 C11 H16 N3 O11 158.0433 C4 H6 N4 O3 116.0113 116.0113@2.789992 394.0177 394.0177@7.594953 1011.0294 1011.0294@2.7419925 2691.074 2691.074@3.3159928 322.0112 322.0112@3.6689875 408.045 C23 H10 N3 O3 S 269.1106 269.1106@6.9749656 233.9322 233.9322@6.8199615 1674.033 1674.033@3.3339915 638.2218 4-Hydroxy-5,7,2-trimethoxyflavanone 4-rhamnosyl-(1-6)-glucoside null 3.8609858 202.0446 202.0446@3.0599904 374.0916 374.0916@6.0449705 244.069 458.1453@3.5569882 326.1327 326.1327@9.056948 144.0415 144.0415@3.1449902 2828.5703 2828.5703@3.351992 270.0951 270.0951@6.114968 283.0405 283.0405@3.6399877 161.9421 161.9421@3.0499911 225.0853 null 3.5359879 112.0276 318.838@4.3509817 249.9285 249.9285@1.7239969 985.2711 > limit null 4.4499817 282.0427 4,5-Dihydroxysulfadiazine 228.0714 228.0714@6.763962 310.1169 Ala-Leu-OH 224.8464 224.8464@7.6759624 316.8405 316.8405@4.552981 218.1258 218.1258@11.052918 408.1302 408.1302@3.150992 197.884 197.884@3.6909866 342.9427 342.9427@7.8369575 181.0653 181.0653@3.7189872 222.0189 222.0189@2.5869932 243.0583 243.0583@2.7909925 247.9556 247.9556@2.7939909 442.0792 C22 H12 N5 O6 1891.5323 1891.5323@3.3289921 366.0781 C11 H16 N3 O11 null 3.8349857 496.1701 496.1701@3.8269856 426.035 426.035@3.8469858 333.0044 333.0044@6.0719695 132.0529 132.0529@7.091969 195.9125 195.9125@7.1189585 260.0975 260.0975@6.653963 130.0627 130.0627@2.619993 461.2354 461.2354@8.849944 263.9368 263.9368@7.203957 681.1519 681.1519@3.863986 432.9855 432.9855@4.466982 2696.0637 2696.0637@3.3439891 2102.0493 2102.0493@3.3389919 268.0788 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid 509.0693 509.0693@4.455983 156.9584 156.9584@3.6449876 220.8525 220.8525@2.604993 258.9457 258.9457@2.025993 231.0472 C11 H9 N3 O S 262.8202 262.8202@4.3229823 104.0478 C4 H8 O3 1320.034 1320.034@3.354989 223.0503 223.0503@4.9819775 258.8266 258.8266@2.6039932 161.9419 161.9419@1.2829986 987.2706 > limit null 4.4469814 393.1359 C17 H17 N10 S 118.0084 118.0084@1.9539961 548.1772 548.1772@3.9889848 1320.531 1320.531@3.3479893 222.9096 222.9096@2.9759912 232.9384 232.9384@6.0785694 510.0665 C16 H20 N3 O14 S 86.0384 86.0384@2.7859921 342.9427 342.9427@7.6479545 202.031 202.031@1.999994 1677.028 1677.028@3.0589905 168.0275 168.0275@3.6189868 274.8963 274.8963@7.627958 227.0901 C16 H8 N6 O5 642.2191 246.9542@7.070959 274.0273 C10 H6 N6 O2 S 463.0638 463.0638@3.8649855 450.0773 450.0773@7.639955 278.0515 278.0515@3.1559913 220.8521 220.8521@7.870952 249.9285 249.9285@3.521988 132.042 132.042@2.7909925 681.1514 C39 H23 N9 S2 1019.279 1019.279@4.4429836 255.0949 255.0949@6.825961 2746.5835 2746.5835@3.212993 317.9549 317.9549@6.5449643 645.2832 645.2832@10.877925 145.9784 145.9784@2.2879949 160.0159 160.0159@2.0539958 1428.0372 1428.0372@3.340989 492.0565 C15 H12 N10 O8 S 391.0425 C31 H5 N 316.0881 316.0881@7.2809577 771.1832 > limit null 4.448981 1207.6737 1207.6737@6.5849643 305.0874 305.0874@3.1459906 129.0423 129.0423@8.670945 246.9544 246.9544@6.7979617 290.1084 C15 H18 N2 O2 S null 3.8519862 749.1378 749.1378@3.8079863 178.9097 178.9097@7.1989574 204.0348 204.0348@6.5189643 1163.6486 1163.6486@6.5849643 129.0394 C3 H3 N3 O3 368.0765 368.0765@4.438982 2642.0608 2642.0608@3.0899918 2636.0771 2636.0771@3.2849925 458.2333 458.2333@1.1029994 1372.5375 1372.5375@3.3239877 358.0215 358.0215@1.0999991 2774.5725 2774.5725@3.3359897 214.8865 214.8865@3.0339909 255.9225 255.9225@7.6729503 308.1194 308.1194@6.2799664 463.189 463.189@6.2289715 230.1411 230.1411@6.7759624 350.0672 350.0672@8.8549385 184.0185 null 1.6389973 713.1304 C26 H17 N16 O10 283.1053 C12 H11 N8 O 434.9839 434.9839@4.4739814 2154.0522 2154.0522@3.2959917 251.026 C7 H9 N O9 150.0525 150.0525@2.806992 444.0951 C22 H14 N5 O6 508.0646 508.0646@6.8149614 333.054 333.054@2.0506625 475.0275 475.0275@6.8049626 578.054 116.0109@5.8829703 1330.2465 1330.2465@3.341989 205.0606 205.0606@1.6129974 224.9072 224.9072@2.9739912 229.0915 C6 H11 N7 O3 395.2011 395.2011@6.2359667 180.8893 180.8893@7.593953 392.2928 7?,12?-Dihydroxy-5?-cholan-24-oic Acid 1124.5935 1124.5935@6.626963 465.1008 465.1008@7.1159596 150.0179 150.0179@1.0439992 485.106 485.106@7.2869573 290.1086 290.1086@7.461956 299.1206 299.1206@6.9999638 323.1565 323.1565@9.877934 715.1287 C33 H19 N10 O10 1051.689 1051.689@3.320989 352.109 352.109@6.4779654 583.1058 583.1058@3.7439868 1885.0455 1885.0455@3.2249901 376.1457 376.1457@9.987932 222.0186 222.0186@3.4389882 798.1043 > limit null 1.5479981 324.1142 324.1142@4.189984 186.0382 C5 H6 N4 O4 334.0297 334.0297@6.23896 268.0164 3,3-Dichloro-4,4-diaminodiphenyl ether 1401.5342 C19226 1401.5342@3.3369892 251.038 251.038@6.537962 202.0332 202.0332@1.474998 708.1898 708.1898@6.0709677 222.0187 222.0187@3.023991 1682.0212 1682.0212@3.328989 527.1735 C19 H21 N13 O6 668.199 668.199@5.265975 202.9641 202.9641@2.8009923 432.0665 432.0665@7.500954 361.2466 361.2466@5.375978 2794.082 2794.082@3.2959917 159.9458 159.9458@2.7849903 534.2626 534.2626@6.230966 136.9017 136.9017@2.914994 198.9796 198.9796@2.254995 1090.5955 1090.5955@6.5199704 840.3449 840.3449@3.2959895 667.2859 667.2859@10.107932 178.9187 178.9187@3.0009906 1400.0371 1400.0371@3.3169897 191.053 191.053@5.9819665 199.961 199.961@2.5389938 369.1168 369.1168@2.7179923 203.9345 203.9345@7.058441 178.9183 178.9183@3.7699869 1375.0333 1375.0333@3.341989 132.0529 132.0529@7.0629597 1322.0306 1322.0306@3.3299894 156.9642 156.9642@3.678987 399.969 399.969@1.1429988 120.9146 120.9146@7.642842 197.8837 197.8837@4.6539803 258.0615 258.0615@3.7779872 283.1262 283.1262@6.386965:1 242.0357 242.0357@3.5939877 420.1336 420.1336@4.445981:1 260.9706 C8 H5 O8 S 446.1084 C18 H37 Cl3 N4 S 838.3475 838.3475@3.2889903 105.0433 105.0433@7.1319585 219.1106 219.1106@2.4369943 261.0606 261.0606@3.1559904 74.0395 74.0395@1.8359983 432.9854 432.9854@4.425982 326.1328 326.1328@7.1409583 723.1923 723.1923@3.8229861 2830.071 2830.071@3.3339896 374.0302 374.0302@7.1779566 978.2787 > limit null 4.452982 2690.0747 2690.0747@3.3369915 2764.098 2764.098@3.3369915 2103.0515 2103.0515@3.320992 2372.056 2372.056@3.253991 334.0017 334.0017@3.1529918 821.8986 821.8986@5.7069716 686.2086 686.2086@6.3109655 169.0348 169.0348@7.428956 548.0077 548.0077@1.0799991 1890.04 1890.04@2.5859957 211.9382 211.9382@6.48997 190.0086 190.0086@2.1929955 240.9972 C7 H3 N3 O7 750.119 750.119@6.7949624 445.1182 445.1182@7.119958 246.9545 C14 H N S2 161.9484 161.9484@7.619951 306.9278 306.9278@3.9969852 276.0804 276.0804@2.873991 2687.0842 2687.0842@3.3059914 270.0951 C9 H18 O9 232.9382 232.9382@5.9809704 224.907 224.907@4.5289807 236.9252 236.9252@2.9939911 289.9161 289.9161@4.66098 161.9423 161.9423@2.5779932 336.1479 133.9066@2.5959947 262.0509 262.0509@0.7389996 436.0195 436.0195@1.0969983 2747.564 2747.564@3.341992 164.9037 164.9037@7.686954 294.1832 294.1832@1.7279971 320.992 320.992@2.7929926 205.0614 205.0614@3.519988 397.9711 C22 H23 O7 531.1764 531.1764@6.2299724 2770.0698 2770.0698@3.273992 318.8343 318.8343@7.675959 303.0554 303.0554@6.560965 1046.2582 1046.2582@6.7909627 698.1786 C32 H28 N9 O8 S 191.0599 C5 H11 N4 O2 S 145.9854 145.9854@2.202995 393.1356 393.1356@3.8629854 1054.3514 1054.3514@3.340989 1054.8756 1054.8756@3.350989 234.0991 234.0991@3.8579862 2159.6611 2159.6611@5.6949806 198.0136 C6 H4 N3 O5 294.1831 294.1831@2.5579937 1886.0458 1886.0458@3.3039918 188.9482 188.9482@7.078959 668.1979 668.1979@7.0129604 333.0657 C14 H13 N4 O4 S 304.0157 C11 H6 N5 O4 S 2775.5747 2775.5747@3.3239925 149.0503 149.0503@6.0789676 1053.6873 1053.6873@3.306989 173.9642 173.9642@6.546964 541.9519 541.9519@3.8719864 90.9779 90.9779@2.2599947 1002.5452 1002.5452@6.232967 175.0309 175.0309@1.9929957 265.0795 265.0795@6.9159613 1178.6497 1178.6497@6.653963 335.008 335.008@2.8009927 85.0189 85.0189@2.7949915 86.0387 86.0387@2.7862148 158.0181 C4 H4 N3 O4 992.5156 992.5156@6.242966 308.1558 308.1558@8.820943 273.8901 273.8901@6.3519673 327.0904 496.0704@1.0749991 2586.0674 2586.0674@3.0119913 265.9347 265.9347@7.1949587 236.9603 236.9603@7.690954 1888.5393 1888.5393@3.3089917 2109.0378 2109.0378@3.3359897 1112.2035 > limit null 6.808961 145.9685 145.9685@3.3119903 300.1769 300.1769@8.824943 646.0418 C23 H14 N6 O17 973.2729 973.2729@4.4559817 249.9294 249.9294@3.024991 2798.0796 2798.0796@3.3289914 161.9422 161.9422@3.0479908 324.0008 324.0008@4.577981 319.0232 319.0232@6.5579643 256.8306 256.8306@2.0969956 266.0998 C10 H18 O8 149.9558 149.9558@7.2009587 426.0711 426.0711@3.7099876 118.0074 118.0074@2.2819948 214.0224 214.0224@2.7849925 706.2086 C35 H36 N3 O11 S 471.0912 471.0912@3.6719873 1675.0332 1675.0332@3.3369913 402.0864 4-Phospho-N-pantothenoylcysteine 287.9189 287.9189@5.502972 203.9353 203.9353@5.759971 408.2436 408.2436@8.825938 839.6793 839.6793@3.3319898 298.0871 298.0871@3.7349868 260.0469 260.0469@3.15499 483.1834 483.1834@2.3889945 602.2501 602.2501@6.228967 281.0593 281.0593@4.094984 253.0294 253.0294@3.1569917 250.1198 250.1198@1.1169983 231.0705 231.0705@6.4959683 284.0032 284.0032@1.103999 1026.2793 > limit null 4.446983 284.9695 C13 H O8 297.1066 297.1066@1.8889967 958.5189 958.5189@6.2199664 265.0796 265.0796@2.7869923 2820.583 2820.583@3.3299913 2341.562 2341.562@3.3299913 2367.065 2367.065@3.2819927 195.9121 195.9121@5.9549704 212.9487 212.9487@1.6429976 203.9356 203.9356@2.2369938 804.3215 804.3215@9.958932 360.0033 360.0033@1.117999 2689.5723 2689.5723@3.2909935 152.0081 152.0081@1.6309975 246.1187 246.1187@7.469959 274.9861 274.9861@2.7559924 255.8878 null 3.5149887 419.1153 419.1153@6.799963 556.1638 556.1638@2.7109928 205.0633 205.0633@2.5939937 481.1525 481.1525@7.4859543 289.9931 289.9931@3.4649882 1212.6444 1212.6444@6.808962 771.1828 771.1828@3.8549867 226.0704 226.0704@5.6249723 130.9434 130.9434@7.190954 1893.5294 1893.5294@3.3669899 214.8865 214.8865@3.26099 2216.0437 2216.0437@3.2959917 695.01 695.01@3.3219893 1019.2796 1019.2796@3.8269863 694.3504 694.3504@3.3339891 957.8598 957.8598@5.7249713 289.9163 289.9163@8.036951 845.219 845.219@3.8039858 310.1185 310.1185@6.0699687 2295.6318 2295.6318@5.69997 493.1517 493.1517@6.575965 1009.018 > limit null 3.433989 502.1265 502.1265@3.8429868 324.0008 324.0008@3.6569874 334.099 334.099@7.4689565 188.048 2369.061@3.080992 1185.0298 1185.0298@3.336991 1186.5267 1186.5267@3.2379904 169.0323 169.0323@6.7839613 403.0531 403.0531@2.0119963 473.039 C15 H9 N10 O7 S 2770.56 2770.56@3.3409917 1124.5944 1124.5944@6.7559614 237.0689 237.0689@3.8069856 200.0298 C4 H4 N6 O4 374.0693 374.0693@3.0629911 1092.7747 1092.7747@3.3289893 487.0569 C14 H13 N7 O13 980.2766 > limit null 4.4469814 :0 2665.625 2665.625@3.2769914 438.2365 438.2365@1.1049987 328.1481 328.1481@6.6879635 168.9588 168.9588@2.7659924 642.2204 642.2204@3.8479857 158.0182 158.0182@6.1479673 217.9507 C10 H2 O2 S2 446.0195 C13 H10 N4 O14 852.2649 852.2649@3.2989893 515.132 515.132@6.585965 2697.0664 2697.0664@3.3409917 2162.039 2162.039@3.3609917 312.1757 312.1757@3.7109873 1068.2399 > limit null 6.7929645 1944.0419 1944.0419@3.3169916 504.0691 504.0691@1.0869989 256.1205 BMPN-benzoic acid 758.1696 758.1696@3.8199859 482.0052 C14 H12 N O18 236.0153 236.0153@2.1799955 322.0991 C9 H16 N5 O8 253.9494 253.9494@2.5389938 1893.0348 1893.0348@2.599994 228.0743 2-Deoxyuridine 483.995 C00526 483.995@3.8249862 228.9441 C7 H O7 S 203.9356 203.9356@2.7799904 1230.5146 1230.5146@9.971934 1066.2736 1066.2736@3.3119888 280.9901 280.9901@2.79899 673.3239 673.3239@6.228967 2751.0664 2751.0664@3.3389926 262.0442 262.0442@3.6259875 376.1456 376.1456@9.380938 262.051 262.051@0.9429993 1090.2213 > limit null 6.799963 357.0302 357.0302@1.6289973 253.887 null 3.5069883 115.0632 115.0632@6.3819675 331.9269 331.9269@2.5199935 164.9042 164.9042@7.199958 209.997 209.997@2.0439956 741.3112 741.3112@6.224967 2048.0486 2048.0486@3.3429885 705.1314 705.1314@4.4499817 308.9912 308.9912@3.15799 96.0223 96.0223@2.7869923 553.096 553.096@3.8859859 2849.0818 2849.0818@3.3249915 442.0791 442.0791@6.904961 200.9489 200.9489@2.0299957 155.9544 155.9544@6.6609626 392.0545 392.0545@3.8459857 424.0375 424.0375@4.460981 323.9671 C15 H4 N2 O3 S2 442.0792 442.0792@6.328966 2853.5833 2853.5833@3.0569916 298.0472 298.0472@7.6099544 102.08 102.08@7.0489635 2858.0652 2858.0652@3.3409917 1168.6191 1168.6191@6.7709618 175.0837 175.0837@6.3839684 218.9824 218.9824@6.6439714 131.9913 131.9913@7.1749554 1298.4204 > limit null 4.448982 :1 303.1082 303.1082@9.020946 1119.6224 1119.6224@6.527964 1677.0283 1677.0283@2.6528819 560.0436 C17 H16 N6 O14 S 980.2765 980.2765@3.8599856 475.0282 C27 H5 N7 O S 229.9736 229.9736@7.2099586 326.191 326.191@3.7019877 1012.2728 1012.2728@3.2989893 2368.061 2368.061@3.2889924 270.0946 270.0946@6.5019646 1424.0421 1424.0421@3.3069897 130.0628 130.0628@2.3499944 1168.6187 1168.6187@6.808962 175.9611 175.9611@6.2129693 217.9486 217.9486@7.203958 1090.5955 1090.5955@6.513969 472.088 472.088@3.8549862 167.9896 167.9896@2.3249946 263.1422 263.1422@8.561949 239.0997 C6 H15 N4 O6 null 6.3799663 :2 294.057 294.057@2.7719922 138.0426 279.9884@7.6419544 512.0826 C15 H16 N10 O9 S 257.0708 C15 H7 N5 294.0397 294.0397@3.3949888 931.8478 931.8478@5.6869693 1676.5271 1676.5271@3.3059897 539.955 539.955@3.837986 174.9933 174.9933@6.5599637 1079.5232 1079.5232@3.3289912 1328.2386 1328.2386@3.311989 1305.2852 1305.2852@3.3219893 108.0425 108.0425@2.789992 1017.6859 1017.6859@3.3319898 426.0721 426.0721@2.7889924 261.8796 261.8796@7.6269574 181.9875 181.9875@1.7739966 391.125 391.125@7.1959558 802.1309 > limit null 6.8069615 1186.0258 1186.0258@3.0979905 977.2706 977.2706@4.4509816 195.9124 195.9124@7.108959 144.0415 144.0415@8.581945 466.0894 466.0894@3.1559904 222.9097 222.9097@2.5869932 1885.5449 1885.5449@3.3299897 695.6758 695.6758@3.30399 1267.0345 1267.0345@3.3009894 179.057 C9 H9 N O3 444.0934 444.0934@6.232967 1161.8066 1161.8066@5.6969795 2797.0808 2797.0808@3.080992 2776.067 2776.067@3.320992 2611.5713 2611.5713@3.272993 376.1071 376.1071@5.6439724 138.0314 138.0314@1.1970006 326.0003 C12 H8 N O8 S 537.1142 537.1142@6.6319637 337.1095 337.1095@1.6359977 1018.3524 1018.3524@3.3059893 657.8928 657.8928@5.93097 216.8835 216.8835@3.7919862 1373.0353 1373.0353@3.3429894 1256.6708 1256.6708@6.86596 334.0295 334.0295@5.9879675 488.1218 488.1218@3.9049852 450.0501 450.0501@4.4469824 2027.5365 2027.5365@3.3589923 289.9936 289.9936@3.7129862 2320.0503 2320.0503@3.3259926 473.9899 473.9899@1.0939989 317.9771 317.9771@6.7949586 873.6836 873.6836@3.3159897 374.0924 374.0924@6.234967 2133.5422 2133.5422@3.315993 1187.5266 1187.5266@3.3239906 327.1178 327.1178@7.2669554 948.49 948.49@6.2339673 1065.7743 1065.7743@3.3369892 436.2513 436.2513@8.535945 1212.6447 1212.6447@6.8069615 1372.2865 1372.2865@3.353989 1886.0457 1886.0457@2.4492338 932.8656 932.8656@3.4039886 891.2239 891.2239@3.7669866 1416.2662 1416.2662@3.3599894 1679.518 1679.518@3.3369915 310.9884 310.9884@3.15499 166.0031 166.0031@2.0789957 168.9599 168.9599@3.6679878 1320.4308 1320.4308@3.3359892 150.0344 150.0344@1.9209964 949.0138 949.0138@3.353989 655.3732 655.3732@8.572943 2665.061 2665.061@3.3459916 1672.0391 1672.0391@3.2999923 326.1918 326.1918@2.794992 2752.0632 2752.0632@3.341992 486.0139 486.0139@3.7069888 1050.3597 1050.3597@3.3169897 250.933 250.933@4.1439834 242.0897 C15 H10 N6 O10 812.3852 812.3852@6.2299657 436.0517 436.0517@6.082969 583.1199 583.1199@6.585965 1080.5673 1080.5673@6.519965 265.0794 265.0794@8.53202 1015.69 1015.69@3.2969892 1347.7804 1347.7804@3.3259902 260.9693 260.9693@1.729997 481.2619 481.2619@8.568946 655.5341 655.5341@2.9139924 179.0149 179.0149@6.6389656 999.8354 999.8354@5.694977 306.9265 306.9265@2.7109928 1417.0342 1417.0342@3.3299894 456.0489 C13 H16 N2 O16 774.1961 774.1961@4.4529824 281.9993 281.9993@1.2149986 2806.069 2806.069@3.3319917 2022.5436 2022.5436@3.2289934 455.0626 455.0626@1.0929983 1080.5671 1080.5671@6.519965 1163.6476 1163.6476@6.5769644 265.079 265.079@7.163958 1011.0317 1011.0317@3.6399877 818.4551 818.4551@8.865943 670.2371 670.2371@6.2309666 651.9193 651.9193@1.1179992 1372.041 1372.041@3.325989 105.0432 105.0432@7.1249614 439.0193 439.0193@3.8269863 1321.2612 1321.2612@3.2579894 412.0762 412.0762@6.792963 434.024 434.024@7.4939556 432.0299 432.0299@6.7939634 1702.5342 1702.5342@3.298992 470.1253 470.1253@6.041972 840.5105 840.5105@3.24599 698.2132 698.2132@3.7349868 945.2667 945.2667@3.0289905 982.2753 > limit null 4.4439816 2130.5503 2130.5503@3.2919915 1402.3363 1402.3363@6.7919617 137.8985 137.8985@7.615955 1092.2743 1092.2743@3.3299894 1028.2798 > limit null 4.4509816 1319.6318 1319.6318@3.340989 299.9959 299.9959@3.4199889 2632.0757 2632.0757@3.278992 1046.5698 1046.5698@6.3439655 384.0725 384.0725@3.3949888 343.2358 343.2358@3.5229878 2316.0579 2316.0579@3.3239915 714.029 714.029@6.421966 403.0421 403.0421@4.446982 2860.0684 2860.0684@3.341992 501.1178 501.1178@6.678963 948.5131 948.5131@3.3159897 2692.5686 2692.5686@3.326991 236.9255 236.9255@3.7359865 260.9694 260.9694@3.421989 327.9056 327.9056@3.5729873 686.2088 C33 H34 N8 O5 S2 null 6.070969 540.0696 540.0696@1.6539972 732.3419 732.3419@3.320989 2768.0735 2768.0735@3.2989914 2771.5847 2771.5847@3.0669918 980.3549 980.3549@3.3589895 2158.5432 2158.5432@3.3409917 641.3785 641.3785@8.599946 1009.2507 1009.2507@3.7999866 2091.6733 2091.6733@5.6939745 874.3493 874.3493@3.3289893 2227.6472 2227.6472@5.7019753 259.9836 259.9836@7.2259583 1106.0248 1106.0248@3.2539892 2743.5745 2743.5745@3.2789917 254.0058 254.0058@2.0519958 479.1342 479.1342@6.672964 244.0436 244.0436@1.1379988 1193.659 1193.659@6.655961 1678.0286 1678.0286@2.5159934 322.0107 322.0107@3.6369874 838.3477 838.3477@3.0259914 698.18 698.18@3.867986 214.0218 214.0218@0.8509995 2636.5508 2636.5508@3.291988 2157.5469 2157.5469@3.2949924 472.0877 472.0877@2.5779932 205.95 205.95@2.015996 206.0047 C3 H6 N6 O S2 1017.0202 1017.0202@3.3369892 1104.0293 1104.0293@3.3289897 697.6724 697.6724@3.2829895 696.1801 C31 H20 N16 O5 754.1382 754.1382@4.4599805 299.1213 299.1213@7.1539564 2633.0754 2633.0754@3.3169897 875.0137 875.0137@3.320989 384.0727 384.0727@2.7069929 435.9921 435.9921@4.467982 97.9302 97.9302@2.7129927 708.136 708.136@3.844986 188.9484 188.9484@6.2399716 2722.561 2722.561@3.3239925 131.0939 131.0939@6.820963 860.3975 860.3975@9.954933 165.9907 165.9907@2.033996 335.9288 335.9288@5.76897 393.0973 C13 H15 N9 O4 S 75.9499 75.9499@3.2989893 258.8265 258.8265@0.99299926 472.9566 472.9566@4.451982 2531.0579 2531.0579@3.2719922 330.1102 330.1102@4.437982 1016.3543 1016.3543@3.30399 514.1629 514.1629@7.4659557 241.0556 C7 H13 O9 944.0211 944.0211@2.5559936 2832.5393 2832.5393@3.3209903 115.0635 115.0635@6.7919617 2127.554 2127.554@3.276991 746.1751 746.1751@6.792962 166.0129 166.0129@1.548998 668.1981 1319.0347@2.5469935 1846.3462 1846.3462@6.798969 189.0223 C7 H9 O4 S 696.3404 696.3404@3.3359892 187.014 187.014@2.2289953 444.0949 444.0949@5.645972 841.0105 841.0105@3.323989 228.9436 C7 H O7 S null 3.7969863 338.9423 C10 H N3 O9 S 704.1432 704.1432@4.466982 981.6856 981.6856@3.30399 422.0735 422.0735@4.447981 375.0509 375.0509@6.555965 1941.0417 1941.0417@3.3159912 570.0785 570.0785@1.066999 159.9466 159.9466@7.1549587 326.1129 326.1129@3.6819875 2215.0447 2215.0447@3.3299901 133.0191 133.0191@6.8309608 366.2227 366.2227@8.827941 129.0187 C5 H6 Cl N2 246.9542 246.9542@5.9869695 130.0269 130.0269@0.62299985 211.9467 211.9467@7.5629606 1318.4362 1318.4362@3.3319898 205.0458 205.0458@3.6559885 958.5191 958.5191@6.2199664 250.9318 250.9318@3.841986 1888.0396 1888.0396@2.6029963 435.9916 435.9916@3.8559859 374.0693 374.0693@3.7139883 673.8668 673.8668@5.89997 754.1383 754.1383@3.8469858 584.0577 584.0577@1.066999 274.9855 274.9855@3.7119868 173.0296 173.0296@6.9019613 391.042 391.042@3.8529851 434.0659 434.0659@3.8519862 2586.5598 2586.5598@3.314989 236.9249 236.9249@1.2789985 1887.0421 1887.0421@2.4829924 348.0178 348.0178@3.1489909 622.0279 622.0279@1.066999 159.9458 159.9458@2.664993 243.025 C10 H11 O7 430.0402 430.0402@1.096999 241.9865 241.9865@7.1989574 297.1414 297.1414@8.572945 801.1918 801.1918@3.8279865 334.0987 334.0987@2.7009938 1053.5209 1053.5209@3.30399 931.2693 931.2693@3.2459924 158.0217 158.0217@2.0059962 2029.0315 2029.0315@3.350992 1572.0208 1572.0208@3.3219893 1051.0236 1051.0236@2.999991 2560.5652 2560.5652@3.3239915 308.144 308.144@8.6689825 2833.0625 2833.0625@3.3389919 1186.2773 1186.2773@3.3329895 836.3515 836.3515@3.2819896 1317.5361 1317.5361@3.333987 659.2973 659.2973@10.021934 434.0662 C12 H14 N6 O12 129.0695 129.0695@2.0249963 131.0577 131.0577@4.5349784 1223.8285 1223.8285@3.3289893 1189.0245 1189.0245@3.349987 256.071 C11 H8 N6 O2 1887.5402 1887.5402@3.3369915 2768.5623 2768.5623@3.3409917 289.0905 C10 H15 N3 O7 1700.5365 1700.5365@3.3139923 190.0193 190.0193@6.741963 725.8805 725.8805@5.9339705 606.2625 606.2625@8.686946 204.0349 204.0349@6.8769603 1159.0283 1159.0283@3.2509892 232.0298 232.0298@7.385957 444.0954 444.0954@3.9079854 2634.0737 2634.0737@3.262992 2363.621 2363.621@5.6979756 1819.7257 1819.7257@5.693976 2826.0752 2826.0752@3.07399 2691.068 2691.068@2.504991 252.1196 252.1196@6.0709734 1019.0181 1019.0181@3.3289893 159.0262 159.0262@1.4839983 334.098 334.098@7.0129604 1955.7008 1955.7008@5.7019753 278.1113 278.1113@6.3839693 617.1427 C26 H27 N5 O11 S 1036.6877 1036.6877@3.3369892 299.9961 299.9961@2.617993 216.8838 216.8838@3.0479908 713.131 713.131@3.8529859 2345.55 2345.55@3.3239915 767.0182 767.0182@3.324989 314.9383 314.9383@7.7129526 424.038 424.038@4.4109817 2696.0637 2696.0637@3.0199924 288.0955 426.0342@4.4589815 2375.5496 2375.5496@3.361989 979.6893 979.6893@3.306989 797.2116 797.2116@6.560965 313.9159 313.9159@2.4989939 2153.0576 2153.0576@3.3169916 1427.7924 1427.7924@3.3189933 159.9455 159.9455@5.8509703 2859.0613 2859.0613@3.3539915 256.8877 256.8877@7.6379523 2662.0674 2662.0674@3.3409917 508.066 508.066@7.4689565 1014.1623 1014.1623@7.2719555 266.1222 266.1222@8.678946 1036.5411 1036.5411@6.5139647 179.9579 179.9579@2.3809943 527.0831 527.0831@6.591964 2834.068 2834.068@3.080992 506.0197 506.0197@1.1499984 393.0976 393.0976@3.879986 1415.5337 1415.5337@3.3079894 249.9287 249.9287@3.370989 1370.0479 1370.0479@3.2809894 322.0177 322.0177@2.0529954 238.0978 238.0978@6.654961 294.0751 294.0751@3.4219885 270.095 C9 H18 O9 null 3.4289892 480.0052 480.0052@4.4529886 3173.0962 3173.0962@3.3169916 2106.0442 2106.0442@2.588993 847.136 847.136@7.2869573 1036.3083 1036.3083@4.4519835 642.0257 642.0257@1.0969989 489.0431 489.0431@6.797961 1081.0205 1081.0205@3.270989 92.9748 92.9748@3.3019898 493.067 493.067@3.8459857 837.5162 837.5162@2.4779923 2370.554 2370.554@3.320992 2210.054 2210.054@3.2919927 1896.5219 1896.5219@3.2869928 260.9698 260.9698@7.1599603 1170.6198 1170.6198@6.7799697 436.2512 436.2512@8.566947 1016.1604 1016.1604@7.286957 268.0183 3,3-Dichloro-4,4-diaminodiphenyl ether null 1.5479975 1673.5311 C19226 1673.5311@3.3059914 1034.6877 1034.6877@3.338989 1334.2727 1334.2727@3.3389888 2586.0635 2586.0635@3.3369915 322.0925 322.0925@3.4839885 2825.074 2825.074@3.2739935 214.8864 214.8864@0.9789996 428.0711 428.0711@2.7759922 2752.5532 2752.5532@3.3449922 202.9638 202.9638@1.705998 449.0491 449.0491@3.8719862 383.8473 383.8473@5.7799716 400.9897 400.9897@5.825969 1214.646 1214.646@6.824962 185.0124 185.0124@5.440976 1674.0352 1674.0352@2.4999926 329.0861 C12 H15 N3 O8 823.1547 823.1547@7.277957 3174.7588 3174.7588@3.33899 724.1587 724.1587@6.589966 2718.5754 2718.5754@3.2979915 880.3702 880.3702@6.2309666 514.1675 514.1675@3.8499851 1149.6332 1149.6332@6.642963 250.1591 C18 H20 N 1075.8293 1075.8293@5.687974 192.0246 192.0246@2.0279958 2163.0398 2163.0398@3.3449917 1892.0354 1892.0354@2.6189966 2854.0728 2854.0728@3.07399 1053.0226 1053.0226@2.5759933 260.1991 3,11-dihydroxy myristoic acid 947.3618 947.3618@5.98497 1261.132 1261.132@5.689966 840.344 840.344@3.2539892 1103.5288 1103.5288@3.2969906 264.9583 264.9583@2.709993 2848.569 2848.569@3.3249922 1948.0352 1948.0352@3.3239913 1401.2802 1401.2802@3.3409884 311.1583 311.1583@6.025968 1388.7861 1388.7861@3.2909896 510.063 510.063@3.497988 310.1185 310.1185@3.8489857 982.3506 982.3506@3.311989 288.2293 4,12-dihydroxy-hexadecanoic acid 336.1144 336.1144@2.9339914 2590.0576 2590.0576@3.3209922 1569.0303 1569.0303@3.3339927 685.2308 685.2308@10.41493 1568.0326 1568.0326@3.3339925 205.0627 205.0627@3.6439874 477.0807 477.0807@1.0969989 1222.4316 1222.4316@3.3129892 506.0906 506.0906@6.049972 1401.0336 1401.0336@3.061991 2499.5955 2499.5955@5.6979756 188.0105 188.0105@2.236995 422.1152 422.1152@4.4509816 826.4408 826.4408@5.9899683 286.213 10-hydroxy-16-oxo-hexadecanoic acid 904.4637 904.4637@6.132968 2532.0547 2532.0547@3.300992 1067.7706 1067.7706@3.3319898 287.9192 287.9192@5.5839744 268.0447 268.0447@6.627963 341.9742 341.9742@4.3139834 657.8931 657.8931@5.93297 873.0179 873.0179@3.3029897 1399.8698 1399.8698@3.3289893 789.983 789.983@1.8619965 1295.2605 1295.2605@3.3139892 404.1076 404.1076@3.8639886 1010.7748 1010.7748@3.3289893 656.131 656.131@7.282958 290.109 290.109@2.699993 1458.6418 1458.6418@3.3369892 468.9738 468.9738@5.8379703 809.2976 809.2976@6.2239666 708.1903 708.1903@6.776962 1237.6835 1237.6835@6.6729636 390.0287 390.0287@1.431998 178.9149 178.9149@1.2829986 709.2754 709.2754@10.040933 284.0376 284.0376@2.6599932 463.1417 463.1417@6.7969623 914.4927 914.4927@6.210966 2772.0686 2772.0686@3.2909925 717.1274 C27 H19 N13 O12 1426.0393 1426.0393@3.032991 1305.784 1305.784@3.3289888 459.1493 459.1493@3.713987 686.2092 686.2092@6.439965 628.2836 628.2836@6.808962 446.0932 446.0932@3.8469858 374.0876 C10 H14 N8 O8 227.9574 C4 H4 O9 S 1051.0272 1051.0272@1.6559974 1430.0332 1430.0332@3.341989 1891.0358 1891.0358@2.616993 2581.0671 2581.0671@3.3289914 1013.7679 1013.7679@3.2419894 2102.0527 2102.0527@3.2429905 1999.0386 1999.0386@3.33099 251.0631 251.0631@1.610997 1374.7825 1374.7825@3.2789931 478.0924 478.0924@3.8599863 376.11 376.11@5.7459717 335.0636 948.2612@3.3319898 678.1148 678.1148@7.282958 1064.7751 1064.7751@3.19299 1048.1595 1048.1595@5.691979 1525.0411 1525.0411@3.341989 1332.6301 1332.6301@3.3139892 164.0675 164.0675@6.0789676 605.0949 605.0949@1.0699989 1650.8812 1650.8812@3.3319898 2182.5498 2182.5498@3.3279922 753.1158 753.1158@5.6699734 1522.8462 1522.8462@3.3089893 2025.039 2025.039@3.3239915 400.096 400.096@6.0399694 223.0836 223.0836@4.003985 1319.2587 1319.2587@3.27599 244.9543 244.9543@7.2799573 1437.0392 1437.0392@3.3009894 461.1241 C13 H19 N9 O10 845.2195 845.2195@3.7539861 1824.3665 1824.3665@6.795968 1306.4576 1306.4576@5.684967 1571.0275 1571.0275@3.3209887 2589.5576 2589.5576@3.3329895 402.0852 402.0852@2.1159956 2636.0771 2636.0771@3.0399911 343.236 343.236@4.312983 180.9072 180.9072@7.179959 283.1262 283.1262@6.386965:2 1098.4927 1098.4927@5.6869655 549.1556 C19 H27 N5 O14 203.9356 203.9356@7.187847 419.8901 419.8901@5.7799754 433.9927 433.9927@3.8409863 933.2668 933.2668@3.3109896 2793.636 2793.636@3.3039916 402.0862 402.0862@1.1759989 177.0434 177.0434@3.681989 159.9454 159.9454@7.055963 2741.0774 2741.0774@3.2289934 560.3051 560.3051@6.647961 738.2241 738.2241@6.224967 377.0572 377.0572@1.9929965 2608.572 2608.572@3.281992 1683.0201 1683.0201@3.3619895 524.0482 524.0482@3.1529906 177.0505 177.0505@9.899931 401.0014 401.0014@5.834971 1320.5306 1320.5306@3.0289905 242.1869 242.1869@1.172999 2778.0671 2778.0671@3.320992 309.9972 309.9972@2.2499955 1863.538 1863.538@2.9829912 353.9156 353.9156@3.1559916 874.1982 874.1982@6.2289715 366.0788 C11 H16 N3 O11 null 3.8329859 487.1025 487.1025@7.289957 1171.2828 1171.2828@3.2649891 1424.3187 1424.3187@6.791963 222.9102 222.9102@7.7099543 158.9382 158.9382@3.610989 1292.2822 1292.2822@3.3299894 1055.0186 1055.0186@3.341989 1125.4946 1125.4946@5.693972 2690.5552 2690.5552@3.140992 171.9493 171.9493@1.8389966 510.0658 510.0658@6.0339727 372.0729 372.0729@7.480955 1458.0405 1458.0405@3.3179877 1049.6941 1049.6941@3.3139892 2717.0696 2717.0696@3.3299885 316.2594 C18 H36 O4 364.0559 364.0559@3.8599856 658.0863 658.0863@1.0399991 2343.057 2343.057@3.2209938 179.0224 179.0224@6.634962 1285.3864 1285.3864@4.4499817 297.1059 297.1059@6.6329646 403.917 403.917@5.763975 1399.7864 1399.7864@3.271993 167.0239 167.0239@3.374989 1666.5535 1666.5535@3.2989886 510.0716 510.0716@3.8469884 172.0347 C3 H4 N6 O3 484.0298 484.0298@2.7599924 143.031 143.031@1.579998 1426.5392 1426.5392@3.077991 522.3363 522.3363@8.665946 178.0469 178.0469@5.6389747 1897.025 1897.025@3.3369915 293.0196 293.0196@6.3859653 176.9156 176.9156@7.708953 1332.2375 1332.2375@3.2419908 188.9489 188.9489@6.011969 387.9469 387.9469@7.1899543 1019.4313 1019.4313@6.2239656 2805.0667 2805.0667@3.3369915 2806.0654 2806.0654@3.2539897 1359.7849 1359.7849@3.3149905 290.0312 290.0312@1.2159979 2856.068 2856.068@2.407995 172.072 172.072@6.8109612 1862.0326 1862.0326@3.3429894 3140.091 3140.091@3.3609903 2026.0436 2026.0436@3.296992 948.3582 948.3582@6.2239666 487.8781 487.8781@5.7799764 2105.5376 2105.5376@3.3289924 1387.2844 1387.2844@3.3159916 2701.0586 2701.0586@3.3479915 1553.6803 1553.6803@3.317993 444.0946 444.0946@6.027969 1588.0483 1588.0483@3.2959907 398.1523 398.1523@3.8569865 341.9192 341.9192@3.578988 2134.0352 2134.0352@3.330993 434.0663 C12 H14 N6 O12 null 4.4559817 207.0618 207.0618@2.6139934 1403.0328 1403.0328@3.3449895 374.0965 374.0965@1.6859972 224.9072 224.9072@1.2779977 839.0142 839.0142@2.4919937 426.0723 426.0723@2.7709925 246.9541 246.9541@5.9799685 355.9129 355.9129@3.1559906 425.0396 425.0396@2.795992 508.0652 715.1291@3.8609858 851.7657 851.7657@3.314991 1015.0194 1015.0194@3.3329895 369.1177 369.1177@3.456989 236.0284 236.0284@2.042996 2079.5493 2079.5493@3.281991 1996.0469 1996.0469@3.245993 1606.0472 1606.0472@3.3349888 449.1598 449.1598@6.5859637 664.2009 Pectolinarigenin 7-(4-acetylrutinoside) 2782.0637 2782.0637@3.3189926 2724.5576 2724.5576@3.344993 480.0261 480.0261@1.1009986 2801.5645 2801.5645@3.0619907 2893.5027 2893.5027@5.6929746 2747.5671 2747.5671@3.1789932 215.0712 215.0712@1.3379983 1705.5273 1705.5273@3.3159916 503.8521 503.8521@5.7919755 1510.8538 1510.8538@3.3519888 304.9293 304.9293@2.6719928 529.9941 529.9941@1.0469995 266.0997 C8 H16 N3 O7 1375.2789 1375.2789@3.3459895 623.1865 623.1865@3.1549902 601.946 601.946@2.7659914 312.0562 312.0562@1.6829971 1347.2812 1347.2812@3.3399894 266.8594 266.8594@1.0259992 376.0293 376.0293@7.173958 253.9485 253.9485@3.0399911 1480.2336 1480.2336@3.3169897 376.107 376.107@6.013969 726.2006 726.2006@6.5319643 274.0794 C10 H14 N2 O7 2505.5686 2505.5686@3.3539896 839.512 839.512@3.0619907 1046.57 1046.57@6.3329673 260.8233 260.8233@2.5939937 357.9237 357.9237@2.465994 297.1073 297.1073@4.7329793 660.0758 660.0758@1.048999 2860.5457 2860.5457@3.3179917 944.3514 944.3514@3.2819896 471.9048 471.9048@5.7579746 549.1548 549.1548@6.004973 1372.0385 1372.0385@2.527994 465.0649 C16 H13 N6 O11 2745.0767 2745.0767@2.4249928 280.0919 280.0919@3.384989 1524.5916 1524.5916@3.3459895 731.8836 731.8836@7.5869555 983.6807 983.6807@3.340989 2805.562 2805.562@3.3309913 452.0346 452.0346@6.7789617 1075.5967 1075.5967@6.5849643 394.1107 394.1107@2.5829935 194.0056 194.0056@2.5319908 342.1634 342.1634@8.588943 1413.0382 1413.0382@3.318991 685.1301 C25 H23 N11 O11 S 391.9558 C11 H6 N O13 S 1534.046 1534.046@3.3339891 331.0908 331.0908@2.0909956 1045.2585 1045.2585@3.8459857 1083.3348 1083.3348@5.984969 181.0602 181.0602@3.7219865 509.0389 C15 H15 N3 O17 1049.0277 1049.0277@3.3499892 877.2848 877.2848@6.228967 2179.5515 2179.5515@3.3069897 1551.0498 1551.0498@3.3239892 166.0121 166.0121@1.4329997 1349.0297 1349.0297@3.1229904 2378.0479 2378.0479@3.3289917 291.004 291.004@3.15499 197.8836 197.8836@4.498982 946.3499 946.3499@3.327989 232.1666 C12 H24 O4 1507.8738 1507.8738@3.3359892 243.0892 243.0892@1.6479977 877.0114 877.0114@3.341989 488.1213 488.1213@3.9049852 2742.0793 2742.0793@2.4829934 1054.02 1054.02@3.0699906 865.1998 865.1998@6.5749636 2424.0632 2424.0632@3.3159916 1417.8335 1417.8335@3.3159897 2827.5813 2827.5813@2.5079932 394.1103 394.1103@3.4869883 1018.6807 1018.6807@3.3289893 482.0267 C13 H25 N O18 1364.0354 1364.0354@3.323989 1437.8398 1437.8398@3.3459888 596.1444 596.1444@4.448983 568.0968 568.0968@1.0449989 426.0347 426.0347@4.405982 1003.1242 1003.1242@1.5449978 1386.794 1386.794@2.9759912 165.991 165.991@2.5369937 700.225 700.225@2.3529947 628.0315 C23 H12 N6 O16 363.8824 363.8824@1.2799985 1511.0422 1511.0422@3.2889915 3172.437 3172.437@3.3459897 2154.549 2154.549@3.3489878 435.9873 435.9873@4.4719815 752.1332 752.1332@6.808962 326.1914 326.1914@2.033996 1320.034 1320.034@2.3049948 2715.5815 2715.5815@3.296992 1036.3475 1036.3475@3.320989 384.0514 384.0514@7.255958 428.0708 428.0708@3.7189863 516.277 516.277@6.564965 103.0639 103.0639@7.535953 1038.0176 1038.0176@3.3169897 1729.0304 1729.0304@3.3589916 1399.5392 1399.5392@2.4779935 370.9572 C10 H3 N4 O10 S 2582.068 2582.068@3.3339896 1254.2745 1254.2745@3.3219893 2717.5703 2717.5703@3.0619907 170.0044 170.0044@1.3379985 1426.0385 1426.0385@2.5239935 946.2654 946.2654@3.2709894 1212.3293 1212.3293@7.0289593 821.2895 821.2895@9.962934 1257.1293 1257.1293@5.693974 1078.0258 1078.0258@2.6419923 706.1344 706.1344@3.7359865 814.096 814.096@3.851986 1556.0457 1556.0457@3.3299894 1078.7753 1078.7753@3.311992 2023.5479 2023.5479@3.0489912 246.0983 246.0983@6.5599637 504.0897 504.0897@5.84297 493.0706 493.0706@3.733986 3302.103 3302.103@3.3369896 512.0799 512.0799@6.232967 264.0838 264.0838@3.7459853 1017.0202 1017.0202@3.0479908 1892.0344 1892.0344@2.4169934 1025.0186 1025.0186@3.27399 1276.5193 1276.5193@9.999933 202.9639 202.9639@6.801963 327.1185 327.1185@6.2779665 198.0149 C6 H4 N3 O5 null 1.6359977 774.34 774.34@9.352938 2102.546 2102.546@3.3319921 680.0099 680.0099@1.048999 1346.283 1346.283@3.2069902 945.2704 945.2704@6.2239666 2794.079 2794.079@3.0699902 595.1607 C26 H31 N2 O12 S 1544.6473 1544.6473@3.350989 464.1064 464.1064@1.0719991 2588.0588 2588.0588@3.0509927 958.5183 958.5183@6.2079663 544.0341 544.0341@1.0649991 2103.5356 2103.5356@3.3119912 190.054 C7 H12 N O3 S 1352.118 1352.118@5.695974 2695.5625 2695.5625@3.3179927 1968.5457 1968.5457@3.32099 217.9491 217.9491@7.0489597 2369.5586 2369.5586@3.320992 1676.5242 1676.5242@3.0039911 542.1406 542.1406@7.0169606 872.3525 872.3525@3.340989 1554.2408 1554.2408@3.323989 696.3408 696.3408@3.2989893 1802.3846 1802.3846@6.8069663 2583.0608 2583.0608@3.1499937 324.9505 C8 H5 O12 S 550.0038 550.0038@1.0799991 283.0406 283.0406@3.6709871 1859.5433 1859.5433@3.2919908 223.1026 223.1026@1.3529983 1100.4366 1100.4366@5.9839687 1884.0505 1884.0505@3.3429897 1027.0187 1027.0187@3.326988 3191.4565 3191.4565@3.3289914 287.919 287.919@7.750952 1192.0266 1192.0266@3.3369892 1207.1703 1207.1703@7.2869573 309.1224 1081.5219@3.340989 828.8337 828.8337@7.5889544 282.9642 C13 H3 N2 O2 S2 2158.46 2158.46@6.800965 520.1023 520.1023@6.814964 533.0366 533.0366@1.1479982 556.1637 556.1637@2.6999927 2742.5742 2742.5742@3.2289932 2133.537 2133.537@3.0779908 764.1687 764.1687@4.452982 695.0124 695.0124@3.1419904 400.0901 400.0901@6.0569696 341.9533 341.9533@7.188964 365.8953 365.8953@4.6659803 258.085 1842.3728@6.826959 483.9979 483.9979@4.4009824 1356.3782 > limit null 4.4549813 972.0212 972.0212@3.278989 627.2721 C21 H35 N14 O9 2617.0583 2617.0583@3.3039918 2492.5615 2492.5615@6.799967 1836.0361 1836.0361@3.3129895 2370.366 2370.366@7.2719603 2768.0725 2768.0725@3.2959926 1481.0397 1481.0397@3.3459895 3228.442 3228.442@3.336988 1458.2423 1458.2423@3.3159897 1013.0217 1013.0217@3.306989 3263.762 3263.762@3.3239896 2557.5703 2557.5703@3.3009934 1708.5237 1708.5237@3.3299901 825.1538 825.1538@7.2779565 1223.8285 1223.8285@3.341989 531.0765 531.0765@1.0849988 1329.0349 1329.0349@3.3189895 326.1916 326.1916@2.794992 438.2986 3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol 1172.276 1172.276@3.306989 209.978 209.978@1.6389977 1836.0383 1836.0383@3.3069897 753.9114 753.9114@5.699966 2635.5706 2635.5706@5.6969757 710.1336 C28 H18 N14 O10 1755.534 1755.534@3.3079898 950.4907 950.4907@6.2299695 2215.5408 2215.5408@3.3119922 483.1062 C13 H25 N O18 null 6.776962 251.0311 251.0311@1.9769968 604.009 604.009@1.0399991 2051.0386 2051.0386@3.3119917 1205.1708 1205.1708@7.289956 509.088 509.088@7.311957 624.2089 624.2089@2.806992 1650.5363 1650.5363@3.313989 611.2779 611.2779@9.949933 662.3363 662.3363@6.822962 2640.0684 2640.0684@2.5059936 1706.5258 1706.5258@3.2539923 2321.0527 2321.0527@3.3309917 209.0076 209.0076@6.089973 2879.2104 2879.2104@0.6480002 1465.0951 1465.0951@5.688971 300.1048 C8 H18 N3 O9 1302.4529 1302.4529@5.694965 2724.074 2724.074@3.3369915 654.2826 654.2826@9.556937 850.8283 850.8283@7.6169543 1864.536 1864.536@3.0289905 541.952 541.952@4.4919844 2856.0723 2856.0723@3.0699902 1362.8549 1362.8549@3.341989 2158.543 2158.543@3.031992 555.866 555.866@5.7729793 1551.0728 1551.0728@5.6859727 1068.054 1068.054@7.289955 156.0037 156.0037@3.4189909 599.9469 599.9469@2.7199924 3213.4143 3213.4143@3.3419921 274.131 274.131@6.7799625 503.1333 503.1333@6.0619655 1345.784 1345.784@3.3439896 607.9773 607.9773@1.073999 618.0599 618.0599@1.0399992 366.9504 366.9504@3.1579916 126.0318 126.0318@2.7789927 2723.0674 2723.0674@3.341992 282.0962 1-Methylinosine 1234.0309 1234.0309@3.3269892 2851.0789 2851.0789@2.4609938 224.907 224.907@2.5829935 202.9641 202.9641@4.4739814 531.0201 C17 H9 N9 O10 S 2636.073 2636.073@2.5029924 1944.0424 1944.0424@3.0589902 1000.0183 1000.0183@3.3289893 2616.0535 2616.0535@3.2869918 330.0904 330.0904@7.054957 228.1319 228.1319@2.7789915 237.0806 237.0806@3.1479907 256.1211 256.1211@6.783962 1274.78 1274.78@5.6899757 1104.5259 1104.5259@3.0489912 3188.4595 3188.4595@3.329988 2351.546 2351.546@3.350992 1605.0468 1605.0468@3.335991 2152.0537 2152.0537@3.3069925 1320.107 1320.107@5.692976 2776.5664 2776.5664@3.065991 2346.05 2346.05@3.2899897 406.1022 406.1022@4.4519877 947.0165 947.0165@2.5459936 1672.0369 1672.0369@3.2989893 371.1159 371.1159@3.8709865 1425.54 1425.54@2.3399947 217.9526 217.9526@2.7879927 252.0104 252.0104@1.4369984 1006.2373 1006.2373@6.560965 2694.0664 2694.0664@2.5329938 510.0655 510.0655@6.7969613 587.8126 587.8126@5.7899733 1222.632 1222.632@3.3039894 1648.8896 1648.8896@3.3339891 946.7638 946.7638@3.317992 2786.0735 2786.0735@3.320992 325.9494 325.9494@1.2129985 2264.0542 2264.0542@3.2879899 356.1655 C11 H5 N2 O12 571.8393 571.8393@5.7849717 528.9806 528.9806@4.4759803 1321.6274 1321.6274@3.325989 3278.1091 3278.1091@3.3369899 934.5132 934.5132@5.695969 1437.6425 1437.6425@3.3159897 434.1106 434.1106@1.0639995 2347.0466 2347.0466@3.1519914 1183.1818 1183.1818@7.281955 1624.039 1624.039@3.3219893 1078.0239 1078.0239@3.0669904 325.1341 325.1341@8.545942 582.1481 582.1481@1.0429982 515.0253 515.0253@1.0929989 2131.5422 2131.5422@3.3499913 273.0962 C10 H15 N3 O6 1510.0919 1510.0919@3.3449895 536.965 536.965@5.8259683 768.0992 768.0992@1.0339991 1385.795 1385.795@3.2929893 2641.5315 2641.5315@3.3109891 2163.534 2163.534@3.3469923 708.1357 708.1357@3.8429866 306.0546 306.0546@8.758944 591.0348 591.0348@2.1399958 193.0556 C8 H9 N4 S 1348.2787 1348.2787@3.3109906 2208.546 2208.546@3.3039901 1376.5297 1376.5297@3.3589895 253.9534 253.9534@2.7079928 330.2398 9S,10S,11R-trihydroxy-12Z-octadecenoic acid 328.2242 328.2242@1.1829988 3118.0874 3118.0874@3.3399894 731.0109 731.0109@3.3299894 3229.0908 3229.0908@3.3589888 1676.033 1676.033@2.529992 1049.6942 1049.6942@3.3129892 1413.6492 1413.6492@3.3319898 1352.207 1352.207@7.264957 1173.7742 1173.7742@3.2499886 1146.774 1146.774@3.3189886 238.923 238.923@3.7799857 1446.3025 1446.3025@6.803961 380.0091 380.0091@1.1229991 681.1455 681.1455@3.1529906 2102.0552 2102.0552@2.5662985 1522.2521 1522.2521@3.2979891 474.2478 474.2478@2.786992 2514.543 2514.543@6.8069673 372.998 372.998@7.467952 1193.6587 1193.6587@6.655961 2644.0645 2644.0645@3.0829906 324.1897 324.1897@6.385964 2634.5632 2634.5632@3.2649908 311.1199 C8 H13 N11 O3 346.9938 346.9938@6.8079576 1425.0367 1425.0367@2.3559937 1376.0308 1376.0308@3.3339891 177.046 177.046@3.6479886 1705.0249 1705.0249@3.3119917 1106.2708 1106.2708@3.351989 642.1553 642.1553@8.672942 513.0096 513.0096@6.8159637 162.9133 162.9133@7.5819645 503.1339 503.1339@7.461956 1413.2856 1413.2856@2.3659945 1384.4333 1384.4333@3.3289893 985.2712 985.2712@3.853986 981.6848 981.6848@3.18399 513.01 513.01@7.1939583 335.0083 335.0083@2.7979925 2190.5393 2190.5393@3.311993 1080.1318 1080.1318@7.3199577 541.9898 541.9898@2.7829924 812.0973 812.0973@3.841987 1459.4388 1459.4388@3.3339891 602.2972 602.2972@4.0879836 2349.0466 2349.0466@3.3439896 162.014 162.014@2.5419939 159.9448 159.9448@6.654968 424.0683 Cefuroxime null 6.806961 436.0901 C06894 436.0901@1.089999 419.0199 419.0199@5.9769692 391.8782 391.8782@7.524956 3264.097 3264.097@3.3339925 1327.8358 1327.8358@3.3209887 313.973 313.973@2.0299957 2645.058 2645.058@3.353989 789.9833 789.9833@1.2629985 246.9775 246.9775@7.538954 876.3454 876.3454@3.341989 1084.2367 1084.2367@4.433982 708.1351 C35 H14 N15 O4 null 4.451982 1318.5352 1318.5352@3.3209891 590.0374 590.0374@2.1849942 334.1155 334.1155@4.4519815 1689.9401 1689.9401@3.340989 251.9557 251.9557@2.7109928 460.1782 460.1782@7.137959 975.5098 975.5098@6.232967 261.079 261.079@6.5159636 639.0879 639.0879@1.5569975 1523.242 1523.242@3.3469892 841.0105 841.0105@3.0699906 444.0952 444.0952@5.647971 1360.2845 1360.2845@3.3009923 368.9474 368.9474@3.1669917 460.2809 392.2931@1.2639985 282.0027 282.0027@2.1159954 870.1182 > limit null 6.808962 644.0949 644.0949@1.054999 3138.0962 3138.0962@3.3149905 624.0269 624.0269@1.066999 289.0069 289.0069@6.686961 623.2017 623.2017@6.039973 754.1383 754.1383@4.4609838 2535.6492 2535.6492@3.343991 399.1438 C22 H23 O7 null 1.166999 3136.428 3136.428@3.32599 210.0116 210.0116@1.6529971 928.0179 928.0179@3.338989 1031.0247 1031.0247@3.3219893 811.0208 811.0208@3.3289893 1522.6505 1522.6505@3.3449895 3207.4595 3207.4595@3.3499873 1292.7838 1292.7838@3.3179905 255.9286 255.9286@7.6479506 2798.0713 2798.0713@2.3409946 1512.445 1512.445@3.3339891 693.6766 693.6766@3.2989893 1893.0339 1893.0339@2.5119936 2161.5354 2161.5354@3.340992 2183.0466 2183.0466@3.3139918 3194.4294 3194.4294@3.336992 526.0451 526.0451@3.15499 2637.0674 2637.0674@2.5539942 1295.5221 1295.5221@3.306989 2202.4265 2202.4265@6.813968 580.0702 580.0702@4.4559817 446.0529 446.0529@3.8499851 2694.0664 2694.0664@3.065991 1033.3582 1033.3582@3.2559893 188.9486 188.9486@5.9819703 1294.53 1294.53@3.311989 1171.1523 1171.1523@5.6979733 1344.723 1344.723@7.1589594 2747.0708 2747.0708@2.4559934 1595.2103 1595.2103@3.2679892 3210.7698 3210.7698@3.2909904 926.4939 926.4939@7.2869573 2184.044 2184.044@3.3079922 396.9773 396.9773@4.100983 2672.0603 2672.0603@3.3159916 1365.4318 1365.4318@5.6899753 2797.584 2797.584@3.0529919 1027.52 1027.52@3.3139918 494.2316 494.2316@4.086986 1376.1938 1376.1938@7.3049564 246.0847 5,6-Dihydrouridine 1322.5298 1322.5298@3.0809908 821.2896 821.2896@10.075933 2350.0474 2350.0474@3.3239915 112.0272 112.0272@1.6829972 156.9586 156.9586@2.667993 308.9224 308.9224@2.6839926 944.0203 944.0203@2.3069944 2796.5686 2796.5686@3.146994 1358.3752 > limit null 4.4459805 494.9413 494.9413@3.8549857 1223.4314 1223.4314@3.053991 197.884 197.884@3.5839884 558.2715 558.2715@3.7439868 3172.7583 3172.7583@3.33499 317.8966 317.8966@7.5939546 1019.5341 1019.5341@6.2409663 285.1059 285.1059@6.882961 290.957 290.957@7.186957 3245.4404 3245.4404@3.341992 1064.267 1064.267@6.7909627 1429.2756 1429.2756@3.347989 438.11 438.11@6.802961 259.0453 259.0453@2.1869955 2376.0505 2376.0505@3.0729916 1214.0276 1214.0276@3.3399887 2555.579 2555.579@3.3369887 283.0912 283.0912@3.5809877 140.0321 C4 H4 N4 O2 null 1.5479975 911.2033 911.2033@6.607964 526.0316 526.0316@3.743987 948.4902 948.4902@6.202967 852.7635 852.7635@3.3289895 315.2037 315.2037@3.6059873 1345.5381 1345.5381@2.5479944 1251.7007 1251.7007@6.6979604 366.1256 366.1256@2.8499918 3204.7288 3204.7288@6.798964 197.8836 197.8836@1.2759986 1543.239 1543.239@3.3319898 786.5145 786.5145@3.3239887 697.0087 697.0087@3.320989 1151.322 1151.322@5.986967 1426.5391 1426.5391@2.5229936 449.1597 449.1597@6.545965 483.1838 483.1838@3.910988 1116.4792 1116.4792@5.6969786 192.0237 192.0237@1.9759963 468.0866 468.0866@3.15499 1373.0374 1373.0374@2.5169935 835.6858 835.6858@3.306989 492.1163 C16 H18 N11 O6 S 253.0783 1373.5355@2.5069935 133.0186 133.0186@6.724962 1309.0342 1309.0342@3.3059893 300.8278 300.8278@4.470982 2056.0303 2056.0303@3.3039918 246.1181 246.1181@6.7919617 499.0417 499.0417@3.822986 450.0773 450.0773@7.805951 401.1535 401.1535@7.1949587 931.7681 931.7681@3.0339909 384.9972 384.9972@1.6829972 1685.2366 1685.2366@3.3289886 826.4407 826.4407@5.993967 1621.0381 1621.0381@3.2969906 1226.0243 1226.0243@3.3589911 589.0462 589.0462@1.0799994 2855.0715 2855.0715@2.3989942 520.1613 520.1613@7.0309596 1222.2312 1222.2312@3.3449895 2638.0635 2638.0635@2.2239952 1895.0325 1895.0325@2.5019922 2838.0615 2838.0615@3.3339915 351.0312 351.0312@5.975973 654.1969 654.1969@4.4409823 1397.4417 1397.4417@5.695972 218.0786 218.0786@6.8179607 2876.2048 2876.2048@0.64900017 1555.0428 1555.0428@3.340989 2870.629 2870.629@6.8019676 112.0167 112.0167@1.6209987 266.0485 5-Hydroxysulfadiazine 718.0514 718.0514@1.0399992 930.0152 930.0152@3.2679892 335.0122 335.0122@2.3119957 2691.0657 2691.0657@2.558992 801.192 801.192@4.4459815 1086.2408 1086.2408@4.465982 2077.5476 2077.5476@3.3289914 695.0117 695.0117@3.2419894 343.2361 343.2361@3.7989867 363.8824 363.8824@6.8159614 1414.0334 1414.0334@2.6669931 1013.2578 1013.2578@6.228967 434.0498 434.0498@6.642967 1087.4178 1087.4178@6.2289658 1033.2946 1033.2946@4.4489827 486.1335 486.1335@4.459981 1080.5682 1080.5682@6.8269615 1016.3441 1016.3441@6.228967 2797.7349 2797.7349@3.2739923 381.9138 381.9138@2.4039946 436.1017 436.1017@5.8459697 437.0359 C17 H7 N7 O8 641.2108 641.2108@5.984969 435.1439 435.1439@6.6519628 471.0912 471.0912@2.577993 624.1664 624.1664@1.0539993 1109.0221 1109.0221@3.320989 1640.0532 1640.0532@3.3229876 3171.7627 3171.7627@3.2159936 429.0502 429.0502@2.0119963 2719.069 2719.069@3.3069918 633.1527 633.1527@7.106959 1032.6919 1032.6919@3.2839892 279.9092 279.9092@0.9389993 627.2716 C22 H41 N7 O14 1124.5934 1124.5934@6.8189626 947.516 947.516@2.551994 2697.5576 2697.5576@3.187993 3286.0967 3286.0967@3.3569894 782.0156 782.0156@6.4049635 1417.2657 1417.2657@3.3009894 562.0525 562.0525@1.6659974 3243.751 3243.751@3.2879896 264.8611 264.8611@2.052996 455.9776 455.9776@1.066999 1174.274 1174.274@3.3289912 681.9988 681.9988@1.0569992 237.0986 237.0986@3.8899856 2159.045 2159.045@2.5159926 826.4413 826.4413@5.9519696 842.1827 842.1827@4.453982 1944.0385 1944.0385@3.0579908 2160.5388 2160.5388@3.080992 390.0344 390.0344@6.7989616 2181.5505 2181.5505@3.3379922 1080.2686 1080.2686@3.318989 1192.4218 1192.4218@3.320989 1704.0214 1704.0214@3.3419902 1674.0352 1674.0352@2.591993 374.1221 374.1221@1.1689992 639.8271 639.8271@5.782979 698.3376 698.3376@3.3219893 1510.4185 1510.4185@5.6899657 1416.6392 1416.6392@3.3499892 2857.0745 2857.0745@2.4829931 782.415 782.415@5.9089694 344.0603 344.0603@1.101999 1318.0352 1318.0352@2.2969944 1267.6919 1267.6919@3.3539886 501.216 501.216@6.3939657 509.1627 C20 H25 N6 O10 809.8423 809.8423@5.8969326 1323.029 1323.029@3.340989 1011.7744 1011.7744@2.9429915 730.1727 730.1727@6.0729685 990.5065 990.5065@8.610945 357.1777 357.1777@1.6499975 3338.0952 3338.0952@3.3239915 710.1343 710.1343@3.9009857 2751.0671 2751.0671@3.065991 2643.0552 2643.0552@2.5289938 2320.0522 2320.0522@3.3259926 865.5153 865.5153@3.2889898 1513.6385 1513.6385@3.3159897 1234.0289 1234.0289@3.2959895 2371.0576 2371.0576@2.539992 1168.6173 1168.6173@6.8049617 1456.8502 1456.8502@3.3099895 1898.0271 1898.0271@3.3219922 251.0806 251.0806@3.7249908 948.4886 948.4886@6.228967 420.1769 420.1769@3.588989 1896.515 1896.515@3.3309906 1265.7009 1265.7009@3.267991 2508.0632 2508.0632@3.3299894 1551.407 1551.407@5.689966 1556.4504 1556.4504@3.325989 691.1882 691.1882@6.0439687 646.3227 646.3227@4.3819823 428.2262 428.2262@6.398967 198.0141 198.0141@3.4339921 1402.0337 1402.0337@3.311989 584.1342 584.1342@1.063999 583.1562 583.1562@6.2349677 979.6917 979.6917@3.2439897 444.0953 444.0953@5.8629704 159.997 C7 H2 N3 S 396.0735 396.0735@6.8319626 3223.0994 3223.0994@3.3339906 678.0274 678.0274@1.0389991 448.0922 448.0922@6.799963 882.4669 882.4669@7.269958 115.0634 115.0634@6.3799677 235.8594 235.8594@7.6789575 655.8016 655.8016@5.7949715 1521.8451 1521.8451@3.3349888 250.1588 C10 H24 N3 O2 S 690.3495 690.3495@4.6789827 2154.0486 2154.0486@2.5019925 1112.2036 > limit null 6.794961 484.9517 484.9517@5.8309703 416.9633 416.9633@5.8229704 1073.6158 1073.6158@6.2429667 490.2189 490.2189@3.4089887 279.9375 279.9375@6.5309625 2206.0552 2206.0552@3.3289914 197.8836 197.8836@3.0529907 1013.5182 1013.5182@3.3319898 837.0163 837.0163@2.510993 1091.235 1091.235@6.7969623 786.1976 786.1976@7.0849624 245.162 245.162@4.282983 1414.0349 1414.0349@2.3459945 2106.046 2106.046@2.4999912 1348.5323 1348.5323@3.0979905 2958.088 2958.088@3.3089898 1151.6147 1151.6147@6.6239624 2611.059 2611.059@3.3399894 2889.749 2889.749@3.2989922 1867.0259 1867.0259@3.3349898 572.0763 572.0763@5.8499665 878.2419 878.2419@7.02496 1185.5251 1185.5251@5.9849687 1309.434 1309.434@3.340989 552.2092 552.2092@1.1169993 3193.7656 3193.7656@3.3169916 1192.0265 1192.0265@3.320989 678.0604 C21 H16 N11 O14 S 1394.0365 1394.0365@3.3139892 220.116 220.116@8.738943 2580.069 2580.069@3.3319917 450.0501 450.0501@3.8229861 1681.0236 1681.0236@2.510992 1225.4286 1225.4286@3.323989 2805.5627 2805.5627@3.3309913 363.8825 363.8825@6.7919617 3190.1033 3190.1033@3.3069918 762.1717 762.1717@4.447983 930.7691 930.7691@3.2719924 820.0211 820.0211@3.3299894 1465.4294 1465.4294@5.689974 1208.1418 1208.1418@1.5469978 1700.5349 1700.5349@3.036991 1623.0385 1623.0385@3.3219893 270.0344 270.0344@1.8589966 1461.0901 1461.0901@5.69297 1330.2465 1330.2465@3.311989 910.5227 910.5227@1.1129993 1107.5865 1107.5865@6.5229635 556.1093 556.1093@4.442982 2007.3374 2007.3374@7.26196 904.4632 904.4632@6.1119666 379.0568 379.0568@1.102999 2689.0723 2689.0723@2.538994 397.0948 397.0948@7.4819555 1512.8438 1512.8438@3.3229892 1567.0247 1567.0247@3.3339915 1391.0375 1391.0375@3.3249876 352.1094 352.1094@7.277957 1373.0356 1373.0356@2.5189934 1524.6439 1524.6439@3.341989 602.3044 602.3044@4.4449816 1438.4282 1438.4282@5.6979723 266.8596 266.8596@2.0589957 1066.6492 1066.6492@8.580943 1320.0342 1320.0342@2.5219927 980.3534 980.3534@3.0809908 1051.022 1051.022@2.3739939 3169.1006 3169.1006@3.3209903 2582.5647 2582.5647@3.3089917 389.9458 389.9458@7.201958 997.5292 997.5292@6.0959725 839.5271 839.5271@2.5499935 2317.0571 2317.0571@3.0449908 2210.0496 2210.0496@3.0579908 2377.0537 2377.0537@3.3589907 2690.0786 2690.0786@2.4459927 2824.578 2824.578@3.3319898 422.0841 422.0841@6.058969 2669.0625 2669.0625@3.3539915 228.0138 228.0138@1.0979991 291.0704 291.0704@1.6259973 2612.565 2612.565@3.3119917 514.1636 514.1636@6.8049607 1413.454 1413.454@3.324989 1545.4481 1545.4481@3.3319898 1067.2725 1067.2725@3.1359906 875.6802 875.6802@3.2379897 420.1336 420.1336@4.445981:2 3110.4817 3110.4817@3.3239915 1892.5253 1892.5253@2.4959927 852.2651 852.2651@3.28999 1281.3898 1281.3898@4.441982 296.9444 C9 H N2 O8 S 650.0996 650.0996@1.0699993 873.0171 873.0171@3.3029897 221.0714 221.0714@4.119983 1394.2314 1394.2314@3.3159897 203.9349 203.9349@7.573066 541.1885 541.1885@3.4379885 1424.0425 1424.0425@3.0289905 92.9749 92.9749@2.2979949 1068.742 1068.742@6.793963 166.0464 166.0464@6.3899703 2777.515 2777.515@5.6999702 144.9391 null 2.015996 552.9391 552.9391@5.834971 750.3499 750.3499@10.015931 299.1198 299.1198@6.8599615 256.0699 256.0699@3.1509905 1449.2402 1449.2402@3.340989 1233.795 1233.795@5.6999745 1233.4291 1233.4291@3.3059874 651.0422 C20 H13 N9 O17 731.0109 731.0109@3.2659895 448.1009 448.1009@6.5759635 1632.7096 1632.7096@5.692967 1380.3784 1380.3784@7.0249634 766.166 766.166@4.456987 2853.0752 2853.0752@2.5189922 782.415 782.415@5.862969 1292.0342 1292.0342@3.0569906 446.0922 C11 H13 Cl2 N12 O4 305.0858 211.9382@7.1229596 1107.5863 1107.5863@6.563964 2670.0574 2670.0574@3.3369915 300.1448 300.1448@5.979972 578.0542 578.0542@6.927959 515.2164 515.2164@6.2409673 2803.0676 2803.0676@3.032991 3067.692 3067.692@3.32399 1392.0363 1392.0363@3.3349888 354.0561 1236.4099@5.9859695 241.0554 C7 H13 O9 nullnullnull 6.0629706 474.0945 474.0945@7.1569643 401.9892 401.9892@3.1529906 694.3442 694.3442@3.3129892 714.3043 714.3043@9.974936 319.127 319.127@9.979932 1033.3588 1033.3588@3.2919893 389.0622 389.0622@6.563964 836.3504 836.3504@3.2869892 337.0626 337.0626@1.6299974 2824.072 2824.072@2.999991 2155.5498 2155.5498@3.3219898 415.1189 415.1189@4.445986 248.9686 248.9686@1.1399987 510.0668 510.0668@6.825962 1031.5704 1031.5704@6.531963 708.0704 708.0704@5.979975 1628.5227 > limit null 4.448981 :3 1253.5128 1253.5128@5.9899693 2343.5579 2343.5579@3.032991 1374.0358 1374.0358@2.4649937 1078.5244 1078.5244@2.5419931 319.0144 C12 H7 N4 O5 S 1619.3943 1619.3943@5.690975 2189.037 2189.037@3.3189898 2370.555 2370.555@3.1639905 260.0475 260.0475@2.617993 456.1093 456.1093@6.0589733 394.0553 343.2359@3.5229878 1733.0281 1733.0281@3.2799892 3121.088 3121.088@3.3289917 1293.0308 1293.0308@3.057991 3193.0913 3193.0913@3.2959917 1256.0284 1256.0284@3.350989 310.963 310.963@2.8149927 2128.5508 2128.5508@3.3239915 405.8931 405.8931@7.6119547 215.9538 215.9538@3.5829878 3119.086 3119.086@3.2919898 408.0455 408.0455@4.4499817 1670.0413 1670.0413@3.3259926 1891.5343 1891.5343@2.5989962 1501.8447 1501.8447@3.3449895 2135.541 2135.541@3.1509914 1424.041 1424.041@2.546994 3240.0957 3240.0957@3.3289895 155.9534 155.9534@6.537964 1394.3401 1394.3401@7.0579567 890.1875 890.1875@7.07396 365.8963 365.8963@7.694963 801.2006 801.2006@7.1039586 456.0262 C13 H14 N O17 2324.6997 2324.6997@4.449988 3281.7466 3281.7466@3.2349937 1888.037 1888.037@2.3069944 577.1482 577.1482@6.046969 262.068 262.068@9.8379345 618.311 618.311@6.8149614 932.0148 932.0148@3.20799 1506.4171 1506.4171@5.6929708 2873.2014 2873.2014@0.6459995 3337.093 3337.093@3.3389919 437.8676 437.8676@5.7929707 897.1906 897.1906@6.667963 1029.5894 1029.5894@6.225967 1170.6191 1170.6191@6.8169694 2562.556 2562.556@3.3449917 1038.0168 1038.0168@3.3169897 317.2196 317.2196@5.0749745 3097.4666 3097.4666@5.6979766 1546.7317 1546.7317@5.6889796 1019.684 1019.684@3.361989 979.0236 979.0236@3.3089893 3280.4778 3280.4778@3.3039916 1105.5217 1105.5217@2.9979913 2696.0674 2696.0674@2.5329924 2805.0647 2805.0647@3.0569916 321.168 321.168@6.7109623 3280.1003 3280.1003@3.3399916 380.1042 380.1042@6.0709705 1614.7194 1614.7194@5.6939874 1626.0297 1626.0297@3.3369896 478.0088 C19 H12 N O12 S 1569.3947 1569.3947@5.6899695 1334.5281 1334.5281@3.3349888 2112.517 2112.517@4.4519815 1649.8708 1649.8708@3.2969892 1642.0562 1642.0562@5.6899705 1055.0186 1055.0186@3.036991 691.1399 691.1399@5.8659706 677.3478 677.3478@3.3399887 513.0104 513.0104@6.6989627 839.2635 839.2635@3.0899906 1411.5426 1411.5426@3.2359917 710.1926 710.1926@7.02096 906.4626 906.4626@6.202967 1780.4012 1780.4012@6.795967 389.1022 389.1022@6.24497 432.987 C23 H14 O S4 973.0195 973.0195@3.1379912 178.9096 178.9096@7.2869573 620.9264 620.9264@5.837974 2771.5483 2771.5483@5.6999702 247.0409 247.0409@1.3629984 461.0696 461.0696@4.441981 1891.0378 1891.0378@2.5279942 553.0966 553.0966@4.444981 2796.0798 2796.0798@2.5039954 2666.545 2666.545@3.024991 1416.3391 1416.3391@4.452982 1318.4384 1318.4384@3.33099 1235.6263 1235.6263@3.320989 1249.1549 1249.1549@7.292957 739.1031 739.1031@3.1519904 987.2714 987.2714@3.8519862 1039.2764 1039.2764@3.315989 1335.7863 1335.7863@3.3429892 696.0192 696.0192@6.809962 1438.434 1438.434@3.3459895 3298.4507 3298.4507@3.3319917 2812.0735 2812.0735@3.3239915 172.0735 172.0735@7.584955 1423.0414 1423.0414@3.245991 730.1715 730.1715@6.7689624 538.2576 538.2576@4.3919845 1024.2764 1024.2764@6.7929597 1664.0527 1664.0527@3.3039887 511.0943 511.0943@7.1619587 551.0935 C18 H23 N4 O14 S 1413.2815 1413.2815@2.5389938 336.0294 336.0294@6.2289643 3229.0981 3229.0981@3.28099 1512.2343 1512.2343@3.3099895 2109.5283 2109.5283@3.3409889 2668.0576 2668.0576@3.25799 1401.0376 1401.0376@2.5389931 860.4382 860.4382@6.102968 814.0948 814.0948@4.4639816 352.8737 352.8737@7.668955 1439.0356 1439.0356@3.3299894 836.3512 836.3512@3.24599 361.2466 361.2466@5.3229733 1886.0405 1886.0405@2.547532 2751.5632 2751.5632@3.235991 686.2095 686.2095@6.7899623 1374.1927 1374.1927@7.2869616 279.9372 279.9372@5.961968 2618.0693 2618.0693@3.320993 420.0843 420.0843@7.2019587 448.1151 448.1151@3.8629863 1025.5764 1025.5764@8.583945 1346.533 1346.533@2.5389938 646.0419 646.0419@6.0299697 632.2344 632.2344@3.7019873 1479.044 1479.044@3.278989 1051.0212 1051.0212@2.5229936 1234.0302 1234.0302@3.3169897 1403.2664 1403.2664@3.3489888 931.4838 931.4838@6.205966 450.252 C13 H36 N7 O10 1417.428 1417.428@3.347989 1223.0309 1223.0309@3.0289905 200.0013 200.0013@6.240965 1011.0327 1011.0327@3.6609874 1239.664 1239.664@6.8389606 953.5045 953.5045@6.088977 264.8592 264.8592@3.057991 1624.0265 1624.0265@3.3339891 677.1157 677.1157@1.0679991 1017.687 1017.687@3.0569906 771.1832 771.1832@3.8579862 2375.0476 2375.0476@3.2459905 1063.5605 1063.5605@6.5029655 1236.4268 1236.4268@3.3319895 1094.0215 1094.0215@3.32399 1369.769 1369.769@5.7019725 3135.7686 3135.7686@3.3539898 514.1632 514.1632@2.692993 1345.5348 1345.5348@3.07399 1400.5383 1400.5383@2.5379922 534.1015 534.1015@6.2659664 946.7623 946.7623@3.0879917 1569.3801 1569.3801@3.3299901 3263.1023 3263.1023@3.33099 1160.5239 1160.5239@3.281989 1301.7836 1301.7836@5.698973 2211.5398 2211.5398@3.1229937 289.981 289.981@7.184955 346.2179 346.2179@1.1399988 818.2225 818.2225@4.4509835 394.9785 394.9785@4.1009836 2667.0615 2667.0615@3.341992 2729.7292 2729.7292@3.3319898 504.1082 504.1082@5.975972 2698.5542 2698.5542@3.341992 545.2087 545.2087@3.8079863 216.8835 216.8835@0.9329994 472.2526 472.2526@6.4819674 2856.0728 2856.0728@2.7475114 1544.8477 1544.8477@3.3289893 1630.8765 1630.8765@3.3369892 994.1748 994.1748@7.269958 1400.8678 1400.8678@3.3159897 1014.766 1014.766@3.3009894 1330.6317 1330.6317@3.0489912 1124.5925 1124.5925@6.766962 489.0431 489.0431@3.846985 3226.7185 3226.7185@6.7839646 3194.0957 3194.0957@3.3409917 217.8601 217.8601@7.5459495 979.0235 979.0235@3.3089893 2222.342 2222.342@7.2779546 694.2168 694.2168@4.446981 690.1801 690.1801@7.0089602 1582.7301 1582.7301@5.703975 3177.4243 3177.4243@3.3619895 1056.8993 1056.8993@2.580994 1145.2772 1145.2772@3.3059907 698.0359 698.0359@1.054999 1164.5305 1164.5305@10.02093 2749.5251 2749.5251@5.6939774 3140.7556 3140.7556@3.33199 2700.549 2700.549@3.3529918 2607.5747 2607.5747@3.2909927 628.2283 628.2283@7.1309586 623.1633 623.1633@5.846969 945.52 945.52@2.219995 283.9493 283.9493@1.4369988 909.7758 909.7758@5.7669754 267.0842 267.0842@9.904932 2730.058 2730.058@3.3409917 2748.064 2748.064@2.5409954 1185.7762 1185.7762@3.3089893 1219.3096 1219.3096@5.9919677 878.2218 878.2218@1.0259987 2162.042 2162.042@3.0449908 1415.2814 1415.2814@2.5299935 992.1736 992.1736@7.2669554 708.135 708.135@3.8469858 524.0314 524.0314@4.44498 657.1521 657.1521@1.0949992 513.0097 513.0097@6.791963 1501.438 1501.438@3.3089907 1243.8315 1243.8315@3.300991 3021.4731 3021.4731@5.693973 336.959 336.959@6.81396 1623.715 1623.715@3.336988 599.947 599.947@2.687993 1450.0397 1450.0397@3.3319898 252.0898 252.0898@3.7049863 3123.4465 3123.4465@5.6989713 463.0278 463.0278@7.178957 1321.263 1321.263@3.3519888 476.2645 476.2645@8.831943 1675.5294 1675.5294@3.0589902 2669.5542 2669.5542@3.3339925 710.1323 710.1323@3.8129866 2132.5466 2132.5466@3.0409908 1597.0646 1597.0646@5.686972 1343.5414 1343.5414@3.277989 1057.0161 1057.0161@3.336989 1321.499 1321.499@5.9859695 1692.0576 1692.0576@3.3169897 1392.0345 1392.0345@3.3279898 2793.0933 2793.0933@3.208991 326.1912 326.1912@6.814963 391.8797 391.8797@6.625963 1163.1978 1163.1978@7.261957 580.0701 580.0701@4.4559817 488.0112 488.0112@7.173958 328.0612 328.0612@1.9569963 2853.0757 2853.0757@2.3379934 1652.2462 1652.2462@3.353989 1079.2903 1079.2903@6.5529633 659.9046 659.9046@2.7689917 624.2088 624.2088@6.7909627 759.1755 759.1755@6.0449686 648.3578 648.3578@6.8179584 866.0146 866.0146@3.1959908 967.8348 967.8348@3.3639886 2796.0774 2796.0774@2.4449928 1104.295 1104.295@4.4589815 964.0444 964.0444@6.003968 838.3775 838.3775@8.638943 1459.8398 1459.8398@3.33099 1002.5429 1002.5429@6.232967 1304.3973 1304.3973@5.9879694 943.6872 943.6872@3.2889903 812.0977 812.0977@4.4739804 2987.4714 2987.4714@5.7029686 374.0919 374.0919@6.041969 640.083 640.083@5.975976 851.7654 851.7654@3.10299 2188.5437 2188.5437@3.3299875 852.7638 852.7638@3.065991 1525.0421 1525.0421@3.341989 2885.5215 2885.5215@5.7019725 3250.1018 3250.1018@3.3699887 446.1113 446.1113@3.8519862 1240.7599 1240.7599@8.585943 429.0501 429.0501@2.0049963 1514.3895 1514.3895@7.0579586 1424.8192 1424.8192@6.794962 2746.073 2746.073@2.4329932 812.0965 812.0965@4.4489813 838.3476 838.3476@2.5169928 1052.2434 1052.2434@6.5399632 434.0223 C17 H10 N2 O12 3320.1042 3320.1042@3.3289897 655.5332 655.5332@3.300989 423.1453 423.1453@4.449981 1449.24 1449.24@3.3329895 583.1189 583.1189@6.6089635 526.0325 526.0325@3.7359865 969.3246 > limit null 4.444982 180.9147 180.9147@1.2749985 1660.0479 1660.0479@5.692964 949.2611 949.2611@3.2889903 531.0895 531.0895@4.4459815 453.8403 453.8403@5.792974 838.0154 838.0154@2.4869926 235.8579 235.8579@1.2789983 774.0303 774.0303@1.0569992 756.0186 756.0186@1.0409994 1188.7747 1188.7747@3.3629901 1187.5254 1187.5254@3.040991 1695.0507 1695.0507@3.3339891 419.1209 419.1209@8.818942 1557.6364 1557.6364@3.353989 1233.2318 1233.2318@3.3449895 310.9634 310.9634@2.7869923 209.0795 1225.4196@3.2379897 1491.2444 1491.2444@3.341989 292.8644 292.8644@7.9789524 841.754 841.754@3.3429892 351.0201 351.0201@1.5209981 3301.7349 3301.7349@3.3239915 875.0134 875.0134@3.320989 856.0615 856.0615@1.5489976 933.2672 933.2672@3.040991 1470.04 1470.04@3.3369892 617.1428 617.1428@6.013973 553.0962 553.0962@4.444981 1891.5312 1891.5312@2.2339942 1102.2388 1102.2388@7.0479646 1642.3947 1642.3947@5.6969733 750.2348 750.2348@4.452982 565.1001 565.1001@1.1349988 1105.6073 1105.6073@6.6769643 390.9537 390.9537@2.023996 1596.8778 1596.8778@3.329989 1554.0483 1554.0483@3.3159897 722.1604 722.1604@3.8579867 1065.7732 1065.7732@3.036991 229.9745 229.9745@6.813965 1080.5665 1080.5665@6.519965 1374.5323 1374.5323@2.533993 839.0149 839.0149@2.3959942 1396.5453 1396.5453@3.3059897 2784.7393 2784.7393@3.3239877 560.0623 560.0623@4.4559817 3090.4575 3090.4575@5.6999793 986.772 986.772@3.323989 982.455 982.455@6.8109617 520.0631 520.0631@5.84297 510.0646 510.0646@6.814963 1414.336 1414.336@4.4559817 1332.0338 1332.0338@3.0229914 1682.3733 1682.3733@5.6819787 1050.1102 1050.1102@7.319956 1412.7954 1412.7954@2.5289936 722.0238 722.0238@6.2269673 2382.6594 2382.6594@4.448987 944.5207 944.5207@2.479994 883.9629 883.9629@5.726971 2211.0515 2211.0515@2.5389936 1212.326 1212.326@7.023965 825.1542 825.1542@4.4469805 2981.4668 2981.4668@5.698966 2853.5833 2853.5833@2.5469952 2377.0483 2377.0483@3.2659924 848.8777 848.8777@5.6999707 584.0037 584.0037@3.1559904 987.2675 987.2675@3.3019884 362.1333 362.1333@2.2159953 524.0413 524.0413@1.6649975 2371.5566 2371.5566@3.316992 759.1275 759.1275@5.862977 2856.0737 2856.0737@2.2181623 337.11 337.11@3.0879908 892.0173 892.0173@3.3239894 627.2724 C21 H35 N14 O9 null 5.6789703 1426.539 1426.539@2.5329936 92.9746 92.9746@2.3529947 506.0681 506.0681@6.640963 1802.382 1802.382@6.7959666 642.1585 642.1585@6.6439614 427.1243 427.1243@4.4569817 2385.662 2385.662@4.4449854 340.9973 340.9973@1.5559975 741.1005 741.1005@3.1509902 363.8833 363.8833@6.814963 1269.0265 1269.0265@3.1469905 3259.4268 3259.4268@5.6939745 681.1681 681.1681@6.220965 279.0195 C18 H3 N2 O2 1015.0205 1015.0205@3.1309903 973.5179 973.5179@3.0579908 1055.0156 1055.0156@2.5289938 1674.0352 1674.0352@2.3479934 501.0423 501.0423@6.214966 1263.0343 1263.0343@3.3289907 1492.0398 1492.0398@3.3719893 513.0095 513.0095@7.208958 998.023 998.023@3.2189906 2114.496 2114.496@6.797965 2102.0493 2102.0493@2.5175354 943.0225 943.0225@2.373993 3158.448 3158.448@5.69698 938.1038 938.1038@6.8099656 546.0125 546.0125@1.0799993 859.2143 859.2143@6.0719686 258.885 258.885@7.7289534 861.1448 861.1448@5.9809666 2961.0771 2961.0771@3.320992 926.6857 926.6857@3.3299894 1180.1903 1180.1903@6.803966 3395.3962 3395.3962@5.701969 2129.5498 2129.5498@3.032991 821.1036 821.1036@5.6369767 1300.6954 1300.6954@7.1539583 1276.5194 1276.5194@10.000932 969.2499 969.2499@7.0999584 297.1073 297.1073@3.332989 2845.4995 2845.4995@5.689971 2643.0564 2643.0564@2.5499947 857.1109 857.1109@7.296957 273.1935 273.1935@3.569988 654.3101 654.3101@1.2969985 660.138 660.138@3.4819882 251.9579 251.9579@1.9529967 950.4895 950.4895@6.2229695 432.0792 432.0792@6.8009615 528.1651 528.1651@7.144959 870.4681 870.4681@6.119968 588.0508 588.0508@5.8409686 2558.5042 2558.5042@6.804964 200.0428 200.0428@6.2179685 1053.0236 1053.0236@2.5119936 1398.5424 1398.5424@2.5359933 1345.5356 1345.5356@2.483994 1338.6 1338.6@5.985968 2834.0757 2834.0757@2.532994 646.2752 646.2752@6.7989616 179.8653 179.8653@3.6529875 771.1678 771.1678@6.644964 2954.4827 2954.4827@5.6989694 2824.5854 2824.5854@2.4539938 3293.4197 3293.4197@5.691969 251.9291 251.9291@0.9199993 2830.569 2830.569@2.5059934 575.0685 575.0685@7.374963 1667.8805 1667.8805@3.3309894 466.1522 466.1522@6.801964 310.1774 310.1774@1.1119987 659.2964 659.2964@10.054932 1038.5424 1038.5424@6.497965 3211.4355 3211.4355@3.3299906 2189.5413 2189.5413@3.341992 2954.9832 2954.9832@5.6989713 599.9117 599.9117@3.9179854 1195.6398 1195.6398@6.7679615 952.2415 952.2415@1.0219991 2159.0405 2159.0405@2.499993 2369.0483 2369.0483@2.5049946 440.9862 440.9862@7.463955 1372.0381 1372.0381@2.3679945 2562.0493 2562.0493@3.31399 92.975 92.975@2.1539953 1195.6375 1195.6375@6.8159614 347.1214 347.1214@1.8229969 1193.281 1193.281@6.5569644 523.0848 523.0848@4.452982 424.0122 424.0122@7.165964 1088.264 1088.264@4.448982 531.0916 531.0916@6.5519648 3233.4429 3233.4429@5.70197 474.2474 474.2474@2.784993 1824.3658 1824.3658@6.807968 2698.0654 2698.0654@2.5889926 1376.5344 1376.5344@3.057991 2191.5403 2191.5403@3.33399 1222.2333 1222.2333@3.3139892 738.143 738.143@4.452981 2428.0518 2428.0518@3.341992 369.0243 369.0243@6.2279625 975.5096 975.5096@6.232967 1009.2489 1009.2489@4.4589815 2555.577 2555.577@3.319988 258.0839 258.0839@1.6119971 266.9549 266.9549@3.6879897 2870.204 2870.204@0.65000015 1503.0391 1503.0391@3.3369892 1625.0302 1625.0302@3.3019917 3208.1003 3208.1003@3.3009903 945.2692 945.2692@2.4939923 2348.5535 2348.5535@3.0489912 1081.5201 1081.5201@3.036991 1596.0437 1596.0437@3.3079908 2988.978 2988.978@5.6989717 1281.7819 1281.7819@3.3139908 811.5132 811.5132@3.3309898 1015.2443 1015.2443@4.4589815 660.2918 660.2918@6.786963 950.4902 950.4902@6.2029653 840.5137 840.5137@2.6629932 2701.049 2701.049@3.3409917 1037.9796 1037.9796@1.6889977 1016.3548 1016.3548@3.11599 985.5655 985.5655@6.223966 1389.4873 1389.4873@5.986973 836.3502 836.3502@3.0569906 723.1966 723.1966@4.453982 2159.54 2159.54@3.0399923 1459.8394 1459.8394@3.3319898 1189.0223 1189.0223@3.0829911 733.0088 733.0088@3.3109894 2646.5308 2646.5308@3.3059924 978.3584 978.3584@3.3399887 229.8933 229.8933@2.038996 2341.556 2341.556@3.053991 900.5126 > limit null 6.010972 1406.585 1406.585@5.9839687 363.8827 363.8827@6.0739684 859.1051 859.1051@7.310957 2884.222 2884.222@0.64900017 2779.4043 2779.4043@3.311988 406.9934 406.9934@1.4209981 1104.2402 1104.2402@7.0289574 408.1726 408.1726@2.1069956 651.1065 651.1065@6.5089636 2886.9895 2886.9895@5.69797 565.1068 565.1068@6.821962 1448.6407 1448.6407@3.24599 356.1657 356.1657@7.727954 2859.5708 2859.5708@3.3459923 1086.2351 1086.2351@4.465982 264.858 264.858@1.2659987 1121.2712 1121.2712@3.3119888 2854.0798 2854.0798@2.3654175 543.2991 543.2991@0.9489994 488.2808 488.2808@1.3159982 810.2609 810.2609@5.9899673 3369.4146 3369.4146@5.691969 1048.1127 1048.1127@7.3229566 1321.6298 1321.6298@3.0489912 2775.575 2775.575@3.019991 362.0604 362.0604@4.451982 472.1083 472.1083@4.4569817 840.2611 840.2611@3.019991 330.2023 330.2023@1.1309988 1084.2365 1084.2365@4.433982 452.0138 452.0138@3.854985 1270.2886 1270.2886@7.032958 1049.693 1049.693@3.311989 972.7666 972.7666@3.3689878 802.1311 > limit null 6.803962 1015.2666 1015.2666@3.3109894 528.2694 528.2694@1.3219985 2186.037 2186.037@3.341992 1035.232 1035.232@3.8459857 401.9626 401.9626@7.1999583 2425.0593 2425.0593@3.2849925 314.0647 314.0647@7.0799584 710.1462 710.1462@6.6359644 430.2684 430.2684@1.3169984 522.0656 522.0656@6.6609626 930.0151 930.0151@3.3349888 1424.5419 1424.5419@2.6311412 1481.8455 1481.8455@3.3289893 1823.0634 1823.0634@5.951973 871.1209 871.1209@6.804965 694.1467 694.1467@7.4649563 3139.4038 3139.4038@3.361987 1024.2126 1024.2126@6.667963 658.049 658.049@2.219996 583.2365 583.2365@2.7509928 1423.6902 1423.6902@5.9819727 926.0205 926.0205@3.3179913 2853.0002 2853.0002@5.7039723 1536.0519 1536.0519@3.2989893 1050.0457 1050.0457@6.0829678 1017.5375 1017.5375@6.1079674 943.6873 943.6873@3.2889903 580.1774 580.1774@1.1099985 388.0466 388.0466@7.1699586 986.7701 986.7701@3.3329887 989.5384 989.5384@5.87097 537.8011 537.8011@5.8009686 1420.3439 1420.3439@6.794962 508.1576 508.1576@6.815961 1287.2968 1287.2968@5.9889736 1372.3837 1372.3837@5.9879737 861.1669 861.1669@6.7769637 2913.978 2913.978@5.7019753 510.0631 510.0631@7.476956 481.164 481.164@4.452983 2709.5132 2709.5132@5.699973 1233.2332 1233.2332@3.3169897 2879.9902 2879.9902@5.697972 1012.4872 1012.4872@8.610945 1218.7781 1218.7781@8.588946 951.9476 951.9476@5.7379737 1442.325 1442.325@6.7809606 1176.022 1176.022@3.3019903 672.1667 672.1667@7.4649563 501.9283 501.9283@7.1969576 838.1523 838.1523@6.439965 2824.5757 2824.5757@2.532995 929.3473 929.3473@3.2959895 2731.055 2731.055@3.3309875 656.0375 656.0375@5.8429694 994.301 994.301@3.8499846 2643.0518 2643.0518@2.480993 1328.2434 1328.2434@3.2359896 946.233 946.233@5.9819684 1108.228 1108.228@6.8219614 1109.0199 1109.0199@3.320989 674.2867 674.2867@5.9859705 796.2788 796.2788@7.1259575 1461.0411 1461.0411@3.3319898 1355.7039 1355.7039@5.9919686 1350.5283 1350.5283@3.340989 1458.2397 1458.2397@3.3289893 555.1755 555.1755@5.847971 1373.5342 1373.5342@2.4529927 1510.7681 1510.7681@6.8269606 742.2738 742.2738@5.976968 923.1745 923.1745@6.8069634 1086.2466 1086.2466@6.814963 1014.2209 1014.2209@5.9839697 1151.616 1151.616@6.6249633 1491.6772 1491.6772@5.9779725 1414.8687 1414.8687@8.577946 1082.21 1082.21@5.9839687 1083.0167 1083.0167@3.3289893 1031.322 1031.322@5.9789686 1094.267 1094.267@4.4609804 920.1576 920.1576@7.264956 1679.023 1679.023@2.5359924 973.5106 973.5106@6.099973 1239.6671 1239.6671@6.805961 521.1881 521.1881@7.6529527 1366.4043 1366.4043@4.453981 810.2227 810.2227@5.8549705 1000.0203 1000.0203@3.0489912 827.1247 827.1247@5.855968 1059.5804 1059.5804@5.87097 1105.558 1105.558@5.7749667 945.5135 945.5135@5.8649707 114.0318 114.0318@2.7879922 279.1316 279.1316@8.875937 227.0683 227.0683@2.0249982 165.9539 165.9539@7.566963 183.0498 183.0498@6.5459642 333.9294 333.9294@5.7729654 227.9726 227.9726@7.218961 329.1145 329.1145@6.059962 401.9169 401.9169@5.7529664 177.9235 177.9235@7.538944 117.0791 117.0791@8.868943 1533.7635 1533.7635@5.6799893 85.9997 85.9997@0.94099927 195.0886 195.0886@1.0739989 249.0399 249.0399@5.8299747 275.9645 275.9645@7.1909566 417.891 417.891@5.7929683 265.0174 265.0174@6.0629725 392.1146 392.1146@6.2379594 485.8787 485.8787@5.776969 324.1268 324.1268@6.2369595 304.8934 304.8934@1.0099998 265.0792 265.0792@8.715948 553.8662 553.8662@5.7729645 501.8529 501.8529@5.7949677 673.8675 673.8675@5.74196 260.823 260.823@1.2789985 1066.3165 1066.3165@5.6769695 433.865 433.865@5.7809687 162.0518 162.0518@6.79696 203.9355 203.9355@7.2068024 569.8405 569.8405@5.792966 510.0367 510.0367@1.0839989 225.0238 225.0238@6.678966 984.5133 984.5133@5.682972 1075.1624 1075.1624@5.674967 506.0621 506.0621@1.0919989 641.2109 641.2109@5.9779663 621.8536 621.8536@5.771968 599.1638 599.1638@6.2299705 524.0871 524.0871@1.0459985 120.915 120.915@7.2019553 449.8389 449.8389@5.7699685 267.9407 267.9407@5.7809715 863.8608 863.8608@5.6859694 370.1152 370.1152@6.0469666 916.5267 916.5267@5.686966 1030.1718 1030.1718@5.6849732 1075.4965 1075.4965@5.680974 809.8422 809.8422@5.7399693 1098.1584 1098.1584@5.6929708 1007.5096 1007.5096@5.6879735 1079.8333 1079.8333@5.6889687 1025.1622 1025.1622@5.689977 862.2736 862.2736@5.9839644 1034.5094 1034.5094@5.686969 962.1859 962.1859@5.684962 283.9143 283.9143@5.7709646 416.0431 416.0431@6.0709558 689.8409 689.8409@5.7529635 298.076 298.076@6.6429615 351.9022 351.9022@5.7859707 617.937 617.937@5.684974 299.8879 299.8879@5.7729654 533.8003 533.8003@5.7749763 794.2868 794.2868@5.9839644 1102.4966 1102.4966@5.6849713 1002.5005 1002.5005@5.6899724 168.0448 168.0448@1.0620009 735.1383 735.1383@6.2339635 667.1513 667.1513@6.2299657 173.0138 173.0138@6.2410026 1347.1086 1347.1086@5.6849675 1170.4832 1170.4832@5.689967 307.0209 307.0209@1.2109984 183.0633 183.0633@7.2739553 1283.7931 1283.7931@5.69397 1193.1451 1193.1451@5.683962 549.9497 549.9497@5.6889677 540.1035 540.1035@1.074999 263.9093 263.9093@7.55395 498.0368 498.0368@1.100998 1102.8312 1102.8312@5.686974 1030.5054 1030.5054@5.6859736 465.813 465.813@5.774965 916.8628 916.8628@5.6869745 939.5234 939.5234@5.6919694 459.0295 459.0295@6.5579677 1170.8182 1170.8182@5.689976 718.3554 718.3554@8.858939 601.7881 601.7881@5.7809706 333.9295 333.9295@5.7989683 957.175 957.175@5.697976 1279.4576 1279.4576@5.691974 317.0278 317.0278@5.83897 1238.4706 1238.4706@5.6889687 1015.3484 1015.3484@5.9859686 877.8292 877.8292@5.741968 757.8284 757.8284@5.7489686 1070.8215 1070.8215@5.687974 1044.2809 1044.2809@7.0279536 367.8761 367.8761@5.7749634 1347.4452 1347.4452@5.674967 270.1541 270.1541@6.2109637 242.9054 242.9054@0.9179983 329.1141 329.1141@6.0589614 1053.1678 1053.1678@5.693968 685.9241 685.9241@5.686972 1143.8184 1143.8184@5.694971 962.52 962.52@5.692974 350.1078 350.1078@6.0519657 1080.1691 1080.1691@5.682973 1025.497 1025.497@5.695978 1121.1542 1121.1542@5.695969 660.9792 660.9792@6.235976 1189.1417 1189.1417@5.695969 388.0721 388.0721@6.0539646 617.7625 617.7625@5.774966 656.1661 656.1661@1.038999 1093.4841 1093.4841@5.6909695 773.8026 773.8026@5.770965 985.1807 985.1807@5.6899743 1365.096 1365.096@5.6909685 789.7759 789.7759@5.7949657 1234.4655 1234.4655@5.688973 481.962 481.962@5.6859756 1370.1053 1370.1053@5.6889677 1184.133 1184.133@5.686971 475.0292 475.0292@6.031973 453.0793 453.0793@1.0799978 388.1063 388.1063@1.0649997 322.0805 322.0805@6.051986 737.7624 737.7624@5.793971 435.8639 435.8639@5.7949677 1032.4503 1032.4503@5.9839654 223.0506 223.0506@6.2389627 1306.7921 1306.7921@5.6899705 1193.481 1193.481@5.6909714 246.9891 246.9891@0.9179994 805.7495 805.7495@5.7969656 1397.107 1397.107@5.6879644 1555.7437 1555.7437@5.689973 907.1798 907.1798@5.6879716 692.0843 692.0843@1.030999 939.8587 939.8587@5.692972 621.8537 621.8537@5.771968 1261.4677 1261.4677@5.6979775 271.9321 271.9321@7.543952 1252.1196 1252.1196@5.691979 475.0063 475.0063@6.031971 945.8167 945.8167@5.736963 532.0486 532.0486@6.6349583 1483.4192 1483.4192@5.6819744 1506.081 1506.081@5.687969 657.8382 657.8382@0.91799897 1325.1149 1325.1149@5.691968 1002.9266 1002.9266@1.0179987 368.1142 368.1142@5.843968 555.2146 555.2146@6.038968 1370.4398 1370.4398@5.686966 1596.3975 1596.3975@5.68297 871.1125 871.1125@6.2399654 1623.732 1623.732@5.694967 1393.1031 1393.1031@5.685972 1415.7643 1415.7643@5.6969686 1410.7557 1410.7557@5.687977 208.8431 208.8431@2.038995 747.9893 747.9893@5.7219715 980.1728 980.1728@5.686978 1117.5385 1117.5385@5.9809637 825.8155 825.8155@5.7429595 391.88 391.88@1.2779983 857.7629 857.7629@5.7759743 1478.7437 1478.7437@5.6939683 264.1183 264.1183@1.8729949 821.7237 821.7237@5.7869644 247.9346 247.9346@0.91799897 1569.0596 1569.0596@5.6899686 554.9939 554.9939@5.9769764 1529.0781 1529.0781@5.694979 873.7378 873.7378@5.778974 1488.0923 1488.0923@5.6829705 1456.081 1456.081@5.6969724 680.0025 680.0025@5.726967 519.1514 519.1514@1.1339986 397.1539 397.1539@0.97599924 375.8764 375.8764@1.0189997 521.1487 521.1487@1.1339988 524.059 524.059@6.543963 841.7896 841.7896@5.7559795 1601.0715 1601.0715@5.6929684 1681.704 1681.704@5.686982 889.7106 889.7106@5.7879725 656.9866 656.9866@6.028965 1592.0571 1592.0571@5.691978 1049.5533 1049.5533@5.9839673 1574.4038 1574.4038@5.69797 815.9766 815.9766@5.721975 552.0195 552.0195@6.064975 1270.6141 1270.6141@5.9769635 297.8979 297.8979@1.0169983 252.012 252.012@2.0309951 743.163 743.163@5.8529663 794.2499 794.2499@5.8489647 610.9821 610.9821@6.0289674 214.8864 214.8864@3.8219357 232.9389 232.9389@6.9910736 219.039 219.039@3.9869835 233.9441 233.9441@1.5469977 86.0387 86.0387@2.791992 244.9605 244.9605@6.7079544 294.1826 294.1826@8.846953 422.0551 422.0551@1.0689992 90.0331 90.0331@6.288412 317.9551 317.9551@7.4889565 1613.9832 1613.9832@3.3419895 314.0967 314.0967@8.865937 318.0321 318.0321@7.6729574 273.89 273.89@7.428955 252.9677 252.9677@9.810925 100.0172 100.0172@1.8479967 250.0563 250.0563@5.855967 171.0191 171.0191@6.8139696 453.098 453.098@6.7359633 215.0442 215.0442@6.6359763 228.97 228.97@7.3079586 225.0991 215.0546@5.9879937 3083.4497 3083.4497@5.6749897 84.0339 84.0339@0.8399993 129.0422 129.0422@6.795968 316.8412 316.8412@7.6779504 283.0027 283.0027@2.3099935 318.2075 318.2075@8.833948 310.997 310.997@2.296993 462.9896 462.9896@2.1969945 391.0919 391.0919@8.935938 2826.5776 2826.5776@2.546991 426.9868 426.9868@2.027995 225.0628 225.0628@0.7879988 694.3636 694.3636@5.6439743 2798.0723 2798.0723@2.665993 261.0641 272.0221@6.24097 1886.043 1886.043@2.681988 1894.0323 1894.0323@2.637993 130.9672 130.9672@6.7999663 810.9708 810.9708@5.9979687 360.1137 360.1137@7.1499553 336.0625 336.0625@7.2819557 1226.2893 1226.2893@7.0579557 219.0999 219.0999@5.989967 216.1716 216.1716@1.1939995 2854.0757 2854.0757@2.5259948 295.0531 295.0531@3.7189867 640.1603 640.1603@1.0949988 293.0875 C10 H11 N7 O4 100.0173 100.0173@5.700971 326.1322 326.1322@7.130953 1168.4242 1168.4242@5.984968 225.9426 225.9426@3.9209836 152.0477 152.0477@1.1719992 2500.698 2500.698@7.058962 1672.0332 1672.0332@2.521991 334.8652 334.8652@7.7759366 630.1329 630.1329@1.0989989 243.9885 243.9885@6.6479626 565.3522 565.3522@1.0299991 204.9421 204.9421@6.6509614 842.1193 842.1193@1.0259991 175.0623 175.0623@1.1839986 2164.6055 2164.6055@7.053955 173.048 173.048@6.066974 690.9684 690.9684@5.9809737 916.1374 916.1374@1.0209991 270.2187 270.2187@1.1169986 2800.076 2800.076@2.5139928 2826.08 2826.08@2.518997 940.5085 940.5085@5.8709683 526.9995 526.9995@6.5749636 351.1326 351.1326@0.8349992 2155.0469 2155.0469@2.4729917 261.0645 Oxolinic Acid nullnullnull 6.0469646 2802.066 C11342 2802.066@2.3759933 837.683 837.683@2.5819926 2830.0667 2830.0667@2.5599916 469.8146 469.8146@5.7689667 519.0524 519.0524@7.3029666 1664.3855 1664.3855@5.6719685 2797.0798 2797.0798@2.540994 2858.071 2858.071@2.5269918 776.0578 776.0578@5.9799623 250.9937 250.9937@6.8109636 2346.55 2346.55@2.5259905 550.1755 550.1755@6.269966 2346.6184 2346.6184@7.0709567 1049.1322 1049.1322@5.9839654 1134.2214 1134.2214@5.9879684 581.3473 581.3473@1.031999 2751.0662 2751.0662@2.5379944 804.2048 804.2048@1.0319991 187.0293 187.0293@6.0419607 2743.0735 2743.0735@2.5059958 363.0514 363.0514@6.6319666 2801.0742 2801.0742@2.4909935 2799.0728 2799.0728@2.3869958 869.6457 869.6457@5.771971 1173.2764 1173.2764@2.5599933 460.9584 460.9584@2.0269942 397.8115 397.8115@7.659961 2858.0674 2858.0674@2.5529938 929.1334 929.1334@5.9809647 801.1337 801.1337@6.0759654 785.1723 785.1723@6.07097 551.7761 551.7761@5.7729707 276.0409 276.0409@6.643957 265.0034 265.0034@5.850966 953.6088 953.6088@5.76697 1076.211 1076.211@6.6769657 975.5585 975.5585@5.841965 1089.5764 1089.5764@5.7749667 101.9417 101.9417@0.749999 202.1194 202.1194@1.2269981 603.0984 603.0984@1.0749986 338.9671 338.9671@1.9539963 150.0426 150.0426@0.7620002 311.043 311.043@1.202998 660.0336 660.0336@6.5459538 308.1194 308.1194@6.705259 219.0402 219.0402@2.8189945 101.9417 101.9417@7.1919584 218.0416 218.0416@2.0229976 307.0524 307.0524@2.021995 520.035 520.035@2.1819994 333.0498 333.0498@1.9869951 357.0528 357.0528@2.030996 359.0464 359.0464@2.0299952 749.2283 749.2283@1.0189964 1329.8029 1329.8029@5.6839776 203.9349 203.9349@7.5852857 233.9429 233.9429@1.7229972 375.0255 375.0255@2.1549926 302.0105 302.0105@2.1789942 518.0352 518.0352@2.180992 333.0502 333.0502@1.9919944 620.304 620.304@8.58895 260.0531 260.0531@2.0219932 2757.53 2757.53@5.688979 462.0234 462.0234@2.042996 660.0453 660.0453@2.2009954 2825.5137 2825.5137@5.6929994 475.0229 475.0229@2.1799948 254.8338 254.8338@7.587955 1261.815 1261.815@5.691975 870.5579 870.5579@8.58294 309.0561 309.0561@1.9599959 310.0539 310.0539@1.9549961 166.9667 166.9667@7.320957 3029.4824 3029.4824@5.701969 527.0096 527.0096@6.5579605 3151.4407 3151.4407@5.681984 335.0468 335.0468@1.9629967 3056.464 3056.464@5.69698 358.0681 358.0681@3.8389847 487.0061 487.0061@5.976959 185.035 185.035@6.647959 3328.4138 3328.4138@5.68597 312.0495 312.0495@1.956997 776.9656 776.9656@5.8639746 1202.6274 1202.6274@5.9819655 287.9824 287.9824@0.7119994 430.161 430.161@5.7269645 70.006 70.006@1.0549983 296.1468 296.1468@6.145965 296.0413 296.0413@6.07097 425.1854 425.1854@0.95099884 180.0643 180.0643@5.9879913 202.9677 202.9677@2.105 1677.0283 1677.0283@2.7539926 360.1276 360.1276@2.788991 701.7236 701.7236@5.7749596 2102.0479 2102.0479@2.6219914 1424.5347 1424.5347@2.5079954 3287.4138 3287.4138@5.681961 2856.0781 2856.0781@2.5209901 100.0171 100.0171@3.7139816 221.0364 221.0364@1.9799916 745.234 745.234@1.0209925 3015.46 3015.46@5.6899543 2961.4905 2961.4905@5.689976 3192.4402 3192.4402@5.686971 147.9724 147.9724@0.91899896 1723.7078 1723.7078@5.68397 129.0171 129.0171@1.256 2689.5376 2689.5376@5.689 197.0321 197.0321@1.1599982 232.9384 232.9384@6.0698624 338.2062 METABOLITES_END #END