name mw 'gf_511 'gf_512 'gf_513

sample_w 1.8378041879 11.916384631 24.440625

A005 Acetyl CoA 809.125784 0 0 0
A006 Adenine 135.054495 0 0 0
A007 Adenosine 267.096755 0.237037819 0.226113363 0.884522171
A008 AMP 347.063088 25.2177277 6.298487818 0
A009 ATP 506.995754 0 0 0
A010 Anthranilate 137.047679 0 0 0
A013 Arg 174.111676 35.16160112 1488.27834 2141.200574
A015 Ala 89.047679 68.3544419 1748.87157 2883.403485
A016 Asn 132.053493 12.18033517 521.295598 835.4374455
A017 Asp 133.037509 377.7879623 9897.966111 6838.64041
A018 N-Acetylneuram 309.105984 9.386192113 39.66839316 23.38504223
A019 N-Acetylglucos 221.089939 1.855247445 12.94898243 20.15157776
A020 SAM+ 399.145066 0 0 0
A021 beta-Ala 89.047679 0 0 2.120756228
A023 ADP 427.029421 0 0 0
A024 Adenosine 3',5' 427.029421 0 0 0
A025 O-Acetylserine 147.053159 0 0 0
A027 SAH 384.121591 0 0 0
A030 cis-Aconitate 174.01644 0 1.292308998 1.860619504
A031 N-Acetylglutam 189.063724 2.011714997 8.978471027 10.32122146
A032 N-Acetylornithi 174.100443 0.933774341 5.990788591 4.803530133
A034 cAMP 329.052523 0 0 0
A035 4-Aminoindole 132.068748 0 0 0
A036 5-Aminoindole 132.068748 0 0 0
A037 Adenylosuccina 463.074048 0 0 0
A038 Adenosine 5'-p 427.019905 0 0 0
A039 Argininosuccina 290.122636 8.401348038 36.76922998 22.63924018
A040 Allantoin 158.043991 6.6139295 10.42457677 19.15156266
A042 2-Aminobenzimi 133.063997 0 0 0
A043 p-Aminobenzoa 137.047679 0 0 0
A044 3-Aminopropioni 70.053098 0 0 0
A045 3-Amino-1,2,4-t 84.043596 0 0 0
A046 3-Aminopropane 91.063329 0 0 0
A047 1-Aminocyclopr 101.047679 0 0 0
A050 1-Amino-1-cycl 129.078979 0 0 0
A051 N-Acetylputres 130.110613 0 0 0
A052 5-Aminolevulin 131.058244 0 0 0
A053 6-Aminohexano 131.094629 0 0 1.673616206
A054 Aniline 93.057849 0 0 0
A056 2-Aminoethylp 125.024182 0 0 0
A057 1-Aminoethylp 125.024182 0 0 0
A059 S-Carboxymethy 179.025231 0 0.617494281 0.793719338
A060 Acetylcholine 146.118104 0 0 0
A061 Amantadine 151.136099 0 0 0
A063 Azelate 188.10486 17.89983848 10.84129759 10.48627069
A064 Alliin 177.045966 0 0 0
A065 N-Acetylmethio 191.061616 1.983055201 12.87119019 15.97066708
A067 N-Acetylphenyl 207.089544 0 0 0
A073 N-Acetylhistidi 197.080042 0 0 1.042641255
A076 Adipate 146.05791 12.47335269 0 0
A080 Atropine 289.167794 0 0 0
A082 Albendazole 265.088499 0 0.452172274 0.855659132
A083 3'-AMP 347.063088 7.360731248 4.390748084 0
A087 2AB 103.063329 0 0 1.026103937
A092 4-Acetylbutyra 130.062995 4.228812368 0 0
A093 4-(beta-Acetyla 153.090212 0 0 0
A099 6-Aminopenicill 216.056865 0 0 0
A102 ADP-ribose 559.071681 13.7009713 0 0
A103 Arginine ethyl e 202.142976 0 0 0
A104 Agmatine 130.121846 0 0 0
A110 alpha-Aminoadi 161.068809 0 3.300326399 8.098946553
A111 N1-Acetylsper 244.226311 0 0 0
A112 N8-Acetylsperm 187.168462 0 0 0.445717469
A114 2-Aminophenol 109.052764 0 0 0
A117 trans-Aconitat 174.01644 11.76898342 7.226133337 3.420404039
A121 N-Acetylglucos 220.105923 0 4.003997204 2.437901156
A122 N-Acetylglucos 301.056272 34.07800446 0 0.535219802
A123 Tacrine 198.115698 0 0 0
A127 beta-Ala-Lys 217.142642 0 30.1079412 12.68481774
A129 4-Aminosalicyla 153.042594 0 0 0
A130 Acetanilide 135.068414 1.180499836 1.192728772 1.354210074
A131 2-Amino-3-pho 169.014012 0 0 0
A133 5-Aminoimidazo 338.062754 0 0 0
A135 5-Aminovalerat 117.078979 0 0 0
A137 Allocryptopine 369.157624 0 0 0.180996642
A138 N-Acetyl-beta- 131.058244 15.0788859 54.10882398 31.34450116
A139 Allantoate 176.054556 0 0 0
A140 Anserine 240.122241 0 0 0
A142 N-Acetylaspart 175.048074 6.98774289 8.714130737 7.643553147
A143 o-Acetylcarniti 204.123584 1.316133654 9.99250972 16.85989747
A144 N-Acetylglucos 301.056272 14.79956246 0 0
A145 N-Acetylleucin 173.105194 0 0 0
A149 ADP-glucose 589.082246 0 0 0
A155 Ala-Ala 160.084793 0.750364104 5.099559721 2.167560615
A165 Acetoacetamid 101.047679 0 0 0
A174 N-epsilon-Acety 188.116093 0 2.211776221 5.414432769
A177 8-Anilino-1-nap 299.061616 0 0 0
A180 3-Acetylacrylat 114.031695 0 0 0
A191 N-Acetylmuram 293.111069 0 0 0
A194 2-Amino-2-(hyd 121.073894 0 0 0
A196 Hydroxyatrazin 197.12766 0 0 0
A199 Desethylatrazin 187.062473 0 0 0
A200 Acetohydroxam 75.032029 0 0 0
A203 Deisopropylatra 173.046823 0 0 0
A204 4-Amino-3-hyd 119.058244 0 0 0
A219 Azetidine-2-ca 101.047679 0 0 0
A220 4-Aminophenyls 248.06195 0 0 0
A224 2-Amino-2-meth 105.078979 0 0 0
A317 N-Acetylvaline 159.089544 0 0 0
B001 Putrescine(1,4 88.100048 0.62447452 0 0
B002 Benzoate 122.03678 0 0 0
B004 Benzamidine 120.068748 0 0 0
B005 Benzylsuccinat 208.07356 0 0 0
B006 Butanoate 88.05243 0 1.030306143 4.867077147
B007 Benzimidazole 118.053098 0 0 0
B009 Benzamide 121.052764 0 0 0
B014 N-Benzyloxycar 209.068809 15.5945821 7.013988734 9.473098275
B020 Biotin 244.088165 0 0 0
B023 N-alpha-t-Boc- 232.105923 0 0 0
B026 N-alpha-Benzeno 306.169191 0 0 0
B035 Barbiturate 128.022193 0 0 0
B040 Bis(3-aminopro 131.142247 0 0 0
B041 Benzoylformate 150.031695 0 0 0
B047 Betaine 117.078979 9.272031739 32.57237804 43.75296561
B069 Bis(p-nitrophen 340.009656 0 0 0
B090 Betonicine 159.089544 0 0 0
C001 Choline 104.107539 8.910900813 131.2494981 236.4703591
C002 Carbamoylphos 140.982712 0 0 0
C005 Citrate 192.027005 95.7138606 122.1702541 68.28712372
C006 CoA 767.115219 0 0 0
C008 Creatine 131.069477 34.82174811 442.0397632 427.4326191
C009 Cytidine 243.085522 0.876900333 5.430346636 16.56613685
C010 CTP 482.984521 0 0 0
C011 CMP 323.051855 9.132764164 31.85033938 0
C012 Carnosine 226.106591 0 0 0
C013 Citrulline 175.095692 1.544479074 6.012861356 12.37848023
C014 Cys 121.019751 0 181.8537987 15.15082182
C015 Cysteine sulfin 153.009581 0 5.320173783 5.402605435
C016 trans-Cinnamat 148.05243 0 0 0
C019 Cystathionine 222.06743 0 1.399891423 0
C020 CMP-N-acetyln 614.147274 0 0 0
C021 CDP 403.018188 0 0 0
C024 p-Coumarate 164.047345 0 1.096588486 0
C025 Carbamoylaspar 176.043323 0.978542766 1.025344842 0.602244508
C027 Cysteate 169.004496 0 4.771434727 6.226891085
C030 Cysteamine 77.029921 0 0 0
C032 Cadaverine 102.115698 0 0 0
C033 Cytosine 111.043262 0 0 0
C034 Creatinine 113.058912 1.236217645 7.138013517 0
C035 Hexanoate 116.08373 0 0.797747775 1.607415831
C036 Citraconate 130.02661 0 0 1.004145876
C037 Octanoate 144.11503 0 0 0
C038 2-Carboxybenz 150.031695 0 0 0
C039 o-Coumarate 164.047345 0 0 0
C041 Carnitine 162.113019 3.849343741 7.406636932 10.73280662
C043 Castanospermi 189.100109 0 0 0
C044 Carbachol 147.113353 0 0 0
C057 Chloramphenico 322.012329 0 0 0
C061 Cholate 408.287575 0 0 0
C078 N-Carbamylglu 190.058973 0 0 0
C083 3-Chloroalanin 123.008707 0 0 0
C089 2-Cyanopyridin 104.037448 0 0 0
C090 2',3'-cCMP 305.04129 0 0 0
C092 Cystine 240.023852 0 11.95158019 3.724085355
C093 Crotonate 86.03678 0 0 0
C094 Canavanine 176.090941 0.010590676 0 0
C101 Citramalate 148.037175 0.61668374 3.094428815 6.812492336
C103 beta-Cyanoalan 114.042928 0 0 0
C109 Cys-Gly 178.041215 0 0 0
C114 Cyclohexylamin 99.104799 0 0 0
C127 Cysteine S-sulf 200.976568 1.641597524 1434.957861 2237.351412
C157 Cumate 164.08373 0 0 0
C180 Cyclohexanecar 128.08373 0 0 0
C198 Chelidonate 184.00079 1.958923413 8.978665574 19.58132396
C220 gamma-Butyrob 146.118104 0.442171679 1.952272034 4.991790986
C224 Cysteine-glutat 426.08791 1.112031671 0 0
C239 CDP-choline 488.107337 0 0 0
D001 dCTP 466.989606 0 0 0
D002 dUMP 308.040956 0 0 0
D006 DOPA 197.068809 0 0 0
D007 NADH 665.124779 0 0 0
D008 NAD+ 663.109129 0 0 0
D009 dUTP 467.973622 0 0 0
D010 dGTP 506.995754 0 0 0
D013 2-Deoxyribose 214.024243 0 0 0
D014 DHAP 169.998028 958.5117744 0 0
D015 Dihydrouracil 114.042928 0 0 0
D016 dCMP 307.05694 0 80.01124398 0
D017 2,3-DPG 265.959276 0 0 0
D019 dADP 411.034506 0 0 0
D020 dAMP 331.068173 0 8.035609548 0
D021 dATP 491.000839 0 0 0
D022 dCDP 387.023273 0 0 0
D028 dITP 491.984855 0 0 0
D029 Dihydroorotate 158.032758 0 0 0
D033 Diethanolamine 105.078979 0 0 0
D035 1,3-Diaminopro 74.084398 0 0 0
D036 N,N-Dimethylgl 103.063329 0 0 0
D037 2,3-Diaminopro 104.058578 0 0 0
D038 2,4-Diaminobut 118.074228 0 0 0
D039 2,6-Diethylanili 149.120449 0 0 0
D040 2,5-Dihydroxyb 154.02661 33.30693856 46.98149968 23.92112065
D044 Diphenylamine 169.089149 0 0 0
D046 Dopamine 153.078979 0 0 0
D049 Dodecanedioat 230.15181 0 0 0
D055 2'-Deoxycytidi 227.090607 0 19.24415022 94.42986911
D056 3,5-Diiodo-tyro 432.867198 0 0 0
D057 2'-Deoxyguanos 267.096755 0 138.0420022 409.443503
D059 Decanoate 172.14633 0 0 0
D061 2-Deoxystrept 162.100443 0 0 0
D067 5-Methylthioad 297.089562 0 0 0
D075 Desthiobiotin 214.131743 0 0 0
D082 5'-Deoxyadenos 251.10184 0 0 0
D087 5,6-Dimethylbe 146.084398 0 0 0
D093 7,8-Dihydroneo 255.096755 0 0 0
D100 Digalacturonate 370.074745 0 1.679484533 2.836302895
D101 2-Deoxyglucos 244.034808 0 0 0
D106 Daunorubicin 527.179149 0 0 0
D109 3',5'-Cyclic dA 313.057608 0 0 0
D111 P1, P4-Di(aden 836.048277 0 0 0
D120 7,8-Dihydrobiop 239.10184 0 0 0
D128 Diclofenac 295.016685 0 0 0
D131 N-alpha,N-alpha 183.100777 0 0 0
D144 2,4-Dihydroxyp 156.017108 0 0 0
D154 2,4-Dichloroph 219.969401 0 0 0
D180 2,4-Dimethylani 121.089149 0 0 0
E003 E4P 200.008593 0 0 0
E005 N-gamma-Ethyl 174.100443 0 0 0
E009 Ethanolamine p 141.019097 566.7078887 8.888440489 0
E010 Etidronate 205.974531 0 0 0
E011 Ectoine 142.074228 0 0 0
E033 Epinephrine 183.089544 0 0 0
F001 F6P 260.029723 0 0 0
F002 FAD 785.157142 0 0 0
F005 Fumarate 116.01096 34.99995233 72.09619938 51.80380852
F008 F1,6P 339.996056 7.190430022 0 0
F013 n-Butyl a-Picol 179.094629 0 0 0
F017 Folate 441.139683 0 0 0
F020 2-Furoate 112.016045 0 0 0
F022 N-Formylaspart 161.032424 0 0 0
F024 2-Fluorobenzoa 140.027358 0 0 0
F034 N-Formylmethio 177.045966 0 0 0
G003 G6P 260.029723 0 0 0
G004 Glucuronate 194.042655 36.95098425 98.31851614 123.1507319
G008 Glutathione(ox) 612.151968 4.175961754 0 0
G009 Glutathione(red 307.083809 5.798644797 0 0
G011 Gly 75.032029 51.63735756 978.9466911 1757.007567
G012 Glycolate 76.016045 46.1141615 101.6320549 55.88349975
G013 Glyoxylate 74.000395 0 0 0
G014 Guanine 151.04941 0 0 0.660190712
G015 Guanosine 283.09167 0 15.20613547 30.27513399
G016 GMP 363.058003 6.311524251 0 0
G017 GTP 522.990669 0 0 0
G018 Gln 146.069143 29.17505214 802.8493915 1274.118223
G019 Glu 147.053159 1027.522831 0 0
G020 G1P 260.029723 0 0 0
G021 Glucosamine 6 259.045707 0 0 0
G022 GDP-mannose 605.077161 0 0 0
G023 Guanidinoaceta 117.053827 0 0.905507893 1.151475463
G025 GDP 443.024336 0 0 0
G027 Glycerate 106.02661 87.80088648 137.6077199 95.54617723
G030 Glycerophospha 172.013678 57.09233995 5.440974557 1.01024111
G031 Gluconate 196.058305 161.5681353 384.7854817 716.7786304
G032 gamma-Guanidi 145.085127 0 0 0.86778928
G034 cGMP 345.047438 0 0 0
G036 Glutarate 132.04226 0.410627264 0 1.729776115
G037 Gly-Gly 132.053493 0 9.670071581 8.035246624
G041 Gramine 174.115698 0 0 0
G043 Glu-Glu 276.095753 0.660643411 7.89018023 4.43684986
G050 Glycocholate 465.309039 0 0 0
G051 Glucosamine 179.079374 0 3.031099915 10.02927263
G055 gamma-Glu-cy 250.062345 0 0 0
G061 Glucosaminate 195.074289 0 0 0
G064 Glutaryl CoA 881.146914 0 0 0
G066 Galacturonate 274.008988 11.49293771 62.23808321 114.8232939
G069 Glycerophospho 258.110652 139.2517998 12.6865535 18.83757034
G071 Gly-Leu 188.116093 1.600208882 14.837959 8.394934572
G074 Gibberellate 346.14164 0 0 4.669871633
G081 Guanidinosucci 175.059307 0 0 0
G101 2-Guanidinoben 175.085795 0 0 0
G117 TRH 362.170254 0 0 0
G119 gamma-Glu-2A 232.105923 0 0.935276964 3.57550294
G120 ppGpp 602.957002 0 0 0
H002 His 155.069477 5.317896572 405.0927704 690.9169007
H003 Homoserine 119.058244 0 0 0
H004 Hydroxyproline 131.058244 2.496895797 7.749551739 21.21887995
H005 p-hydroxybenz 138.031695 0 0 0
H006 p-Hydroxypheny 152.047345 0 0 0
H007 p-Hydroxypheny 180.04226 0 0 0
H008 Homocysteine 135.035401 0 0 0
H013 Homocarnosine 240.122241 0 0 0
H014 Hypoxanthine 136.038511 20.03499583 56.13650181 70.9184793
H015 6-Hydroxynicot 139.026944 0 0 0
H017 Hypotaurine 109.019751 3.937354278 10.08833006 17.15610921
H018 Phenylethanola 137.084064 0 0 0
H019 m-Hydroxybenz 138.031695 0 0 3.553111806
H020 o-Hydroxybenz 138.031695 0 0 0.391573069
H021 2-Hydroxypyrid 95.037114 0 0 0
H022 3-Hydroxybutyr 104.047345 102.8394274 145.7342503 80.03824053
H023 2-Hydroxybutyr 104.047345 2.453376189 8.009333763 79.1823999
H024 Hexylamine 101.120449 0 0 0
H025 4-Hydroxymethy 98.048013 0 0 0
H026 2-Hydroxyisobu 104.047345 5.455639731 0 7.432856188
H028 o-Hydroxyhippu 195.053159 0 0 0
H029 Harman 182.084398 0 0 0
H030 5-Hydroxytrypt 220.084793 0 0 0
H031 Heptanoate 130.09938 0 0 0
H035 2-Hydroxyocta 160.109945 0 0 0
H038 2-Hydroxypent 118.062995 18.29790641 18.82475259 4.391610518
H041 Homocystine 268.055152 0 0 0
H049 3-Hydroxyanthr 153.042594 0 0 0
H050 3-Hydroxykynur 224.079708 0 0 0
H056 4-Hydroxy-3-m 198.052825 4.179516091 0 0
H057 5-Hydroxyindol 191.058244 0 0 5.65777392
H058 Histamine 111.079647 0.742558721 0 0
H059 Homovanillate 182.05791 0 0 0
H061 6-Hydroxyhexa 132.078645 0 0 0
H064 5-Hydroxylysin 162.100443 0 1.480768442 3.150878943
H065 Hippurate 179.058244 0 0 0
H066 3-(4-Hydroxyph 166.062995 0 0 0
H069 Histidinol 141.090212 0 0 0
H074 trans-4-Hydro 194.05791 0 0 0
H077 10-Hydroxydec 188.141245 0 0 0
H081 4-Hydroxymand 168.04226 0 0 0
H084 3-Hydroxy-3-me 162.052825 1.0374179 0.4716535 0.850730914
H091 2-Hydroxy-4-m 132.078645 0 0 0
H096 Serine O-sulfat 184.999411 0 0 0
H097 Eflornithine 182.086684 0 0 0
H104 Hydroxyurea 76.027278 0 0 0
H110 3-Hydroxypropi 90.031695 6445.947945 16834.55696 12670.86143
H112 Hexamine 140.106196 0 0 0
H115 4-Hydroxy-3-m 168.04226 0 0 0
I001 Isocitrate 192.027005 0 2.471381108 2.829487292
I003 Inosine 268.080771 4.137042756 11.28014871 31.61984877
I004 IMP 348.047104 7.916797689 0 0
I005 IDP 428.013437 0 0 0
I006 ITP 507.97977 0 0 0
I008 Ile 131.094629 14.78929933 855.6785735 1237.566061
I010 Indole-3-aceta 159.068414 0 0 0
I011 Isopropanolami 75.068414 0 0 0
I013 Itaconate 130.02661 0 0 2.42675163
I014 Imidazole-4-ac 126.042928 0 0 0
I018 3-Methylbutano 102.06808 0 0 0
I019 Isatin 147.032029 0 3.857397863 3.288584807
I020 Ibotenate 158.032758 0 0 0
I021 Indole-3-ethano 161.084064 0 0 0
I023 Ibuprofen 206.13068 0 0 0
I025 3-Indolebutyrat 203.094629 0 0 0
I028 Isobutyryl CoA 837.157084 0 0 0
I030 Indole-3-aceta 174.079313 2.85106259 0 0
I037 cIMP 330.036539 0 0 0
I038 Indole-3-aceta 175.063329 0 0 0
I039 Isoamylamine 87.104799 0 0 0
I041 Isethionate 125.998682 2.575587286 13.74919606 16.55781962
I048 2-Isopropylmal 176.068475 0 0 0
I050 3-Iodotyrosine 306.970546 0 0 0
I051 Isonicotinamide 122.048013 9.626267606 37.06969858 38.15111817
I053 beta-Imidazolel 156.053493 0 0 0
I054 3-Indoxyl sulfa 213.009581 0 0 0
I064 Isobutylamine 73.089149 0 0 0
I066 Isoniazid 137.058912 0 0 0
I067 Isoquinoline 129.057849 0 0 0
K003 Ketoprofen 254.094295 0 0 0
K004 Kynurenine 208.084793 0 0 0
K009 2-Oxoadipate 160.037175 0 0 0
L003 Leu 131.094629 56.36841637 1899.095397 2716.011137
L004 Lys 146.105528 31.18520698 1813.944596 2867.958886
L005 Lactate 90.031695 2905.485603 7856.870394 5917.842521
L006 Leupeptin 426.295454 0 0 0
L007 Leu-Leu-Tyr 407.242022 0 0 0.421698477
L013 Dodecanoate 200.17763 0 0 1.562039699
L014 4-Oxopentanoa 116.047345 0 3.198009678 2.270820677
L016 S-Lactoylglutat 379.104939 0 1.800401819 5.332019913
L027 Lysinamide 145.121512 0 0 0
L029 Lauroyl CoA 949.282284 0 0 0
L031 a-Lipoamide 205.059508 0.149609035 1.936065797 0
L057 b-Leucine 131.094629 9.312809555 130.2002069 121.0290726
M002 Malate 134.021525 152.7147022 325.5077241 190.5577773
M003 Met 149.051051 12.68716157 580.301233 852.8932404
M005 Malonyl CoA 853.115614 0 0 0
M006 2-Oxoisopenta 116.047345 0 6.752857215 9.253167037
M007 4-Methyl-2-ox 130.062995 3.67057415 36.76603514 34.99499462
M009 threo-beta-met 147.053159 1796.104704 22799.51906 0
M012 Malonate 104.01096 12.54727911 27.90051249 41.34775853
M013 4-Methyl-5-thi 143.040486 0 0 0
M017 4-Methylbenzo 136.05243 16.25889523 74.51811312 61.02158482
M022 1-Methylhistam 125.095297 0 0 0
M024 1-Methyl-2-pyr 99.068414 0 0 0
M025 Alpha-Methylse 119.058244 0 0 0
M027 Methylguanidin 73.063997 0 0 0
M028 N-Methylalanin 103.063329 0 0 0
M029 5-Methylcytosi 125.058912 0 0 0
M030 3-Methyladenin 149.070145 0 0 0
M032 Metformin 129.101445 0 0 0
M034 1-Methyl-4-phen 173.120449 0 0 0
M040 5-Methoxytrypt 190.110613 0 0 0
M042 3-Methylguanin 165.06506 0 0 0.755172878
M043 7-Methylguanin 165.06506 0 0 0
M051 1-Methyladenos 281.112405 0 0.292557831 0.469026707
M053 Melatonin 232.121178 0 0 0
M054 6-Mercaptopuri 152.015668 0 0 0
M062 Methyl sulfate 111.983032 74.55724777 972.2250339 175.7257279
M063 1-Methylnicoti 137.071488 0 0.639937336 1.185411518
M065 Mucate 210.03757 5.288823463 26.9034725 76.08449778
M066 N-Methylaniline 107.073499 0 0 0
M067 N-Methylglutam 161.068809 0 0 0
M068 Mandelate 152.047345 0 0 0
M071 Pargyline 159.104799 0 0 0
M072 6-Methylaminop 149.070145 0 0 0.446670897
M075 alpha-Methylbe 121.089149 0 0 0
M076 3-Methylhistidi 169.085127 0 0.984805755 2.993544047
M078 5-Methoxyindol 205.073894 0 0 0
M081 Mannosamine 179.079374 0 0 10.42031898
M082 Muramate 251.100504 0 0 0
M091 5-Methyltetrahy 459.186633 0 16.56549378 0
M094 Methylmalonyl 867.131264 0 0 0
M095 4-Methylthio-2 148.019417 0 0 0
M101 N-omega-Methy 174.115698 0 0 0
M103 5-Methoxy-N,N- 218.141913 0 0 0
M105 cis,cis-Mucona 142.02661 0 0 0
M109 5-Methyl-2'-de 241.106257 0 1.471474997 6.104630208
M110 N6-Methyl-2'-d 265.11749 0 0 1.445143624
M114 Methionine sulf 180.056865 0 0 0
M115 Muscimol 114.042928 0 0 0
M124 4-Methylpyrazo 82.053098 0 0 0
M127 N-Methylanthra 151.063329 0 0 0
M135 Methanesulfona 95.988117 0 0 0
M136 Melamine 126.065394 0 0 0
M142 4,4'-Methylene 266.037754 0 0 0
M163 (Methylthio)ace 106.008852 0 0 0
M188 Methionine sulf 165.045966 0 8.208746861 21.97512512
M209 S-Methylmethio 164.074526 0 0 0
N001 Nicotinamide 122.048013 7.9435608 30.64658735 0
N002 NADP+ 743.075462 0 0 0
N003 NADPH 745.091112 0 0 0
N004 Nicotinate 123.032029 0 5.738732032 7.010314686
N011 4-Nitrophenyl 218.993277 0 0 0
N016 Nicotine 162.115698 0 0 0
N024 Deamido-NAD+ 664.093145 0 0 0
N028 Noradrenaline 169.073894 0 0 0
N042 Nicotinamide hy 664.093145 0 0 0
N044 Nornicotine 148.100048 0 0 0
N068 N6,N6,N6-Trime 188.152478 0 3.608401763 6.058141416
O001 2-Oxobutyrate 102.031695 0 0 0
O002 2-Oxoglutarate 146.021525 0 0 0
O003 Ornithine 132.089878 0.76755377 55.95116022 59.92770694
O006 Orotate 156.017108 0 8.471599847 3.818396917
O007 Octylamine 129.151749 0 0 0
O009 Octopine 246.132806 1.152616609 8.340937372 5.109551702
O011 Oxamate 89.011294 7.908153521 7.967274698 9.214817777
O014 4-Oxohexanoat 130.062995 0 0 0
O015 Orotidine 5'-m 368.025701 0 0 0
O024 2-Oxooctanoat 158.094295 0 0 0
O041 Ophthalmate 289.127387 0 2.479327548 5.732688013
P002 Phe 165.078979 21.8098717 1000.955762 1373.416025
P003 Pro 115.063329 14.54539353 779.0331302 1236.443395
P007 PEP 167.982378 0 0 0
P014 Pyridoxal 167.058244 0 0 0
P021 n-Propionyl Co 823.141434 0 0 0
P022 Phenylpyruvate 164.047345 0 0 0
P023 PRPP 389.951824 0 0 0
P024 Propionate 74.03678 0 3.114068799 2.957252306
P027 Pyruvate 88.016045 9.126504295 94.12158411 73.45232229
P028 3PG 185.992943 0 0 0
P031 6-Phosphogluc 276.024638 0 0 0
P032 Pantothenate 219.110674 0 102.3247295 76.13495407
P033 Phenyl phospha 174.008198 0 0 0
P034 Piperidine 85.089149 0 0 0
P035 1,3-Phenylened 108.068748 0 0 0
P037 Porphobilinogen 226.095358 0 16.60215279 27.52140911
P041 Pyridine 79.042199 0 0 0
P046 Piperazine 86.084398 0 0 0
P047 Phenethylamine 121.089149 0 0 0
P048 Pipecolate 129.078979 0 0 0
P049 Purine 120.043596 0 0 0
P050 Phenylhydrazin 108.068748 0 0 0
P052 Pterin 163.04941 0 0 0
P053 Pyridoxine 169.073894 0 0 0
P054 Pseudopelletier 153.115364 0 0 0
P057 o-Phenanthroli 180.068748 0 0 0.517955771
P058 Phenaceturate 193.073894 0 34.20615905 14.40251718
P060 O-Phosphoseri 185.008927 0 0 0
P063 Pimelate 160.07356 0 0 0
P065 Prostaglandin E 352.224975 0 0 0
P066 Prostaglandin F 354.240625 0 0 0
P068 Piroxicam 331.062679 0 0 0
P069 Pelargonate 158.13068 0 0 0
P072 3-(2-Hydroxyph 166.062995 2.481756704 13.66959697 30.02115141
P073 5-Oxoproline 129.042594 49.90195448 429.2775479 298.4233517
P074 Phosphorylchol 184.073872 30.76679817 25.91469137 5.303822892
P079 4-Pyridoxate 183.053159 0 0 0
P080 Phthalate 166.02661 0 0 0.254662697
P081 Purine riboside 252.085856 0 0 0
P082 Phosphonoacet 139.987463 3.372849862 7.566082293 2.538643919
P094 2,3-Pyridinedic 167.021859 0.83206898 1.441583199 1.56875804
P095 Pyrazole 68.037448 0 0 0
P098 Pyrazinamide 123.043262 0 0 0
P099 Picolinamide 122.048013 0 0 0
P109 3-Phenylpropio 150.06808 37.73607637 317.6877138 451.2786161
P111 3-Phenyllactat 166.062995 2.800038153 14.64161391 60.18060688
P112 Pyrrole-2-carb 111.032029 0 0 0
P113 Pyridoxamine 5 248.056211 0 0 0
P116 Pyridoxamine 168.089878 0 0 0
P121 Phytate 659.861388 0 0 0
P122 Phosphoramido 543.198185 0 0 0
P129 Phenoxyacetat 152.047345 0 0 0
Q002 2-Quinolinecarb 173.047679 0 0 0
Q003 Quisqualate 189.038572 0 0 0
Q004 Quinate 192.06339 0 17.4660138 15.86372362
Q008 Quinoline 129.057849 0 0 0
R002 R5P 230.019158 51.17708854 0 0
R003 Ru5P 230.019158 129.4675116 1.012907498 0
R005 Ribulose 1,5-di 309.985491 0 0 0
R008 Riboflavin 376.138286 0 1.679924674 2.073860223
S002 Ser 105.042594 28.78796861 916.7728584 1405.217819
S003 Spermidine 145.157897 0.927887351 4.710478973 9.210775558
S004 Succinate 118.02661 40.12111434 97.98508618 42.37517866
S008 Succinyl CoA 867.131264 0 0 0
S011 Spermine 202.215746 0 0 0.789890216
S012 Shikimate 174.052825 0 0 4.586139088
S014 Sarcosine 89.047679 0 0 0
S017 Sebacate 202.12051 1.472732881 0 0
S018 Syringate 198.052825 0 0 0
S025 Saccharate 210.03757 11.50807342 16.118888 5.917121674
S028 Sinapate 224.068475 0 0 0
S029 Sepiapterin 237.08619 0 0 0
S034 Semicarbazide 75.043262 0 0 0
S040 Scopolamine 303.147059 0 0 0
S041 Serotonin 176.094963 0 0 0
S049 Sorbitol 6-pho 262.045373 0 0 0
S052 4-Sulfobenzoat 201.993597 0 0 0
S055 o-Succinylhomo 219.074289 0 0 0
S058 Synephrine 167.094629 0 0 0
S073 Sulfanilate 173.014666 0 0 0
S083 S7P 290.040288 14.5591681 0 0
T002 Tyr 181.073894 8.141285814 398.3427525 559.1838044
T003 Trp 204.089878 3.389597761 203.5817807 247.602226
T004 Taurine 125.014666 140.293763 332.9295893 358.2810484
T007 dTTP 481.989272 0 0 0
T008 Tyramine 137.084064 0 0 0
T009 6,8-Thioctate 206.043524 0 0 0
T010 Thr 119.058244 22.16273564 940.3719294 1619.579434
T012 dTDP 402.022939 0 7.225327713 13.88285398
T013 dTMP 322.056606 0 58.25637163 0
T014 Thymidine 242.090273 0 60.67941744 177.2811988
T015 Thymine 126.042928 5.224518034 30.62172764 47.564892
T016 Tiglate 100.05243 0 0 0
T021 Trientine 146.153146 0 0 0
T022 Triethanolamin 149.105194 0 0 0
T023 Tartrate 150.01644 0.754689986 0 0.233430602
T024 Tropine 141.115364 0 0 0
T030 Tolazoline 160.100048 0 0 0
T031 Tryptamine 160.100048 0 0 0
T032 Tyrosine methyl 195.089544 0 0 0
T036 Disulfiram 296.050936 4.921728457 3.524081822 2.26351824
T037 2-Thiopheneace 142.008852 0 0 0
T040 3,3',5-Triiodoth 650.790065 0 0 0
T041 Tetrahydropalm 355.178359 0 0 0
T043 Taurocholate 515.291676 0 0 0
T051 Trimethylamine 75.068414 0 0 0
T056 Thiamine 265.112308 0 3.590590037 9.231746524
T057 Thiamine mono 345.078641 0 0 0
T058 Trimethylsulfon 77.042497 0 0 0
T060 Trigonelline 137.047679 0 0 0
T061 Tropinone 139.099714 0 0 0
T065 Trehalose 6-ph 422.082548 0 0 0
T100 Terephthalate 166.02661 4.376636763 2.008751795 2.013752719
T143 TDP-glucose 564.075764 0 0 0
U001 UDP-glucose 566.055029 15.75657641 0 0
U002 UDP-glucurona 580.034294 0 0 0
U003 UDP-N-acetylg 607.081578 3.625643945 0 0
U004 Uracil 112.027278 5.636359466 64.30114871 59.10836924
U005 Urea 60.032363 85.89795495 477.6817754 868.7746698
U006 Uridine 244.069538 2.490315016 7.908980406 22.42015538
U007 UDP 404.002204 0 0 0
U008 UMP 324.035871 12.15936525 9.860817018 0.664517584
U009 UTP 483.968537 0 0 0
U010 3-Ureidopropio 132.053493 0 0 0
U011 Urocanate 138.042928 0 0 4.920160461
U012 Undecanoate 186.16198 0 0 0
U015 Urate 168.028341 8.968114225 149.7824124 74.02111801
U020 dUDP 388.007289 0 0 0
V001 Val 117.078979 19.9159554 978.4573846 1663.775573
V002 Pentanoate 102.06808 0 0 1.398966494
X001 Xanthine 152.033426 0 69.81173421 61.6894
X003 XMP 364.042019 0 0 0
X004 Xanthurenate 205.037509 0 0 0
X007 Xanthosine 284.075686 0 0.727046432 0
X012 Xanthopterin 179.044325 0 0 0
X017 XTP 523.974685 0 0 0
Z002 trans-Zeatin 219.11201 0 0 0
Z003 Z-Gly-Pro 306.121573 1.074584257 0 2.08196566

Acetyl CoA 0 0 0
Adenine 0 0 0
Adenosine 0.1289788219 0.018974997 0.0361906527
AMP 13.721661897 0.5285569418 0
ATP 0 0 0
Anthranilate 0 0 0
Arg 19.132397973 124.89344597 87.608257727
Ala 37.193539089 146.76192689 117.97584902
Asn 6.6276566624 43.746120502 34.182327395
Asp 205.56486093 830.6182133 279.80628196
N-Acetylneuraminate 5.1072862794 3.3288949954 0.9568103201
N-Acetylglucosamine 1.0094913578 1.0866536144 0.8245115565
SAM+ 0 0 0
beta-Ala 0 0 0.0867717674
ADP 0 0 0
Adenosine 3',5'-diphosphate
O-Acetylserine
SAH
cis-Aconitate
N-Acetylglutamate
N-Acetylornithine
cAMP
4-Aminoindole
5-Aminoindole
Adenylosuccinate
Adenosine 5'-phosphosulfate
Argininosuccinate
Allantoin
2-Aminobenzimidazole
p-Aminobenzoate
3-Aminopropionitrile
3-Amino-1,2,4-triazole
3-Aminopropane-1,2-diol
1-Aminocyclopropane-1-carbo
1-Amino-1-cyclopentanecarbo
N-Acetylputrescine
5-Aminolevulinate
6-Aminohexanoate
Aniline
2-Aminoethylphosphonate
1-Aminoethylphosphonate
S-Carboxymethylcysteine
Acetylcholine
Amantadine
Azelate
Alliin
N-Acetylmethionine
N-Acetylphenylalanine
N-Acetylhistidine
Adipate
Atropine
Albendazole
3'-AMP
2AB
4-Acetylbutyrate
0 0 0
0 0 0
0 0 0
0 0.108448077 0.0761281475
1.0946296729 0.7534559604 0.422297771
0.5080924002 0.5027354165 0.1965387601
0 0 0
0 0 0
0 0 0
0 0 0
0 0 0
4.5714054268 3.0856028166 0.9262954683
3.5988216501 0.8748103635 0.7835954547
0 0 0
0 0 0
0 0 0
0 0 0
0 0 0
0 0 0
0 0 0
0 0 0
0 0 0
0 0 0.068476817
0 0 0
0 0 0
0 0 0
0 0.0518189283 0.0324754108
0 0 0
0 0 0
9.7397963276 0.9097807704 0.4290508401
0 0 0
1.0790350866 1.0801254398 0.6534475726
0 0 0
0 0 0.0426601715
6.7870955852 0 0
0 0 0
0 0.0379454246 0.0350097075
4.0051771002 0.3684631052 0
0 0 0.0419835392
2.301013566 0 0
4-(beta-Acetylaminoethyl)imid 0 0 0
6-Aminopenicillanate 0 0 0
ADP-ribose 7.4550767651 0 0
Arginine ethyl ester 0 0 0
Agmatine 0 0 0
alpha-Aminoadipate 0 0.2769570219 0.3313723177
N1-Acetylspermine 0 0 0
N8-Acetylspermidine 0 0 0.018236746
2-Aminophenol 0 0 0
trans-Aconitate 6.4038288179 0.6064031635 0.1399474866
N-Acetylglucosylamine 0 0.3360077178 0.0997479056
N-Acetylglucosamine 1-phosp 18.542783113 0 0.0218987772
Tacrine 0 0 0
beta-Ala-Lys 0 2.5266003182 0.5190054567
4-Aminosalicylate 0 0 0
Acetanilide 0.6423425541 0.1000914966 0.0554081606
2-Amino-3-phosphonopropion 0 0 0
5-Aminoimidazole-4-carboxami 0 0 0
5-Aminovalerate 0 0 0
Allocryptopine 0 0 0.0074055652
N-Acetyl-beta-alanine 8.2048381429 4.5407080803 1.2824754342
Allantoate 0 0 0
Anserine 0 0 0
N-Acetylaspartate 3.8022238365 0.7312730335 0.3127396761
o-Acetylcarnitine 0.7161446593 0.8385521305 0.6898308644
N-Acetylglucosamine 6-phosp 8.0528505472 0 0
N-Acetylleucine 0 0 0
ADP-glucose 0 0 0
Ala-Ala 0.4082938264 0.4279452098 0.0886867916
Acetoacetamide 0 0 0
N-epsilon-Acetyllysine 0 0.1856079918 0.2215341371
8-Anilino-1-naphthalene sulfo 0 0 0
3-Acetylacrylate 0 0 0
N-Acetylmuramate 0 0 0
2-Amino-2-(hydroxymethyl)-1, 0 0 0
Hydroxyatrazine 0 0 0
Desethylatrazine 0 0 0
Acetohydroxamate 0 0 0
Deisopropylatrazine 0 0 0
4-Amino-3-hydroxybutyrate 0 0 0
Azetidine-2-carboxylate 0 0 0
4-Aminophenylsulfone 0 0 0
2-Amino-2-methyl-1,3-propan 0 0 0
N-Acetylvaline 0 0 0
Putrescine(1,4-Butanediamine) 0.3397938279 0 0
Benzoate 0 0 0
Benzamidine 0 0 0
Benzylsuccinate 0 0 0
Butanoate 0 0.0864613031 0.1991388169
Benzimidazole 0 0 0
Benzamide 0 0 0
N-Benzyloxycarbonylglycine 8.4854426836 0.5886003978 0.3875964005
Biotin 0 0 0
N-alpha-t-Boc-asparagine 0 0 0
N-alpha-Benzenolarginine ethy 0 0 0
Barbiturate 0 0 0
Bis(3-aminopropyl)amine 0 0 0
Benzoylformate 0 0 0
Betaine 5.0451684679 2.7334111016 1.7901737623
Bis(p-nitrophenyl)phosphate 0 0 0
Betonicine 0 0 0
Choline 4.8486671604 11.014204574 9.6752991832
Carbamoylphosphate 0 0 0
Citrate 52.080554191 10.25229194 2.7940007148
CoA 0 0 0
Creatine 18.947474567 37.095123806 17.488612468
Cytidine 0.4771456822 0.4557042093 0.6778115065
CTP 0 0 0
CMP 4.9693891352 2.6728190107 0
Carnosine 0 0 0
Citrulline 0.8403937069 0.5045877204 0.5064715092
Cys 0 15.260819815 0.6199032071
Cysteine sulfinate 0 0.4464587161 0.221050216
trans-Cinnamate 0 0 0
Cystathionine 0 0.1174761865 0
CMP-N-acetylneuraminate 0 0 0
CDP 0 0 0
p-Coumarate 0 0.0920235894 0
Carbamoylaspartate 0.5324521363 0.0860449603 0.0246411255
Cysteate 0 0.4004095936 0.2547762623
Cysteamine 0 0 0
Cadaverine 0 0 0
Cytosine 0 0 0
Creatinine 0.6726601523 0.5990083182 0
Hexanoate 0 0.0669454537 0.0657681966
Citraconate 0 0 0.0410851145
Octanoate 0 0 0
2-Carboxybenzaldehyde 0 0 0
o-Coumarate 0 0 0
Carnitine 2.094534209 0.6215506768 0.439137977
Castanospermine 0 0 0
Carbachol 0 0 0
Chloramphenicol 0 0 0
Cholate 0 0 0
N-Carbamylglutamate 0 0 0
3-Chloroalanine 0 0 0
2-Cyanopyridine 0 0 0
2',3'-cCMP 0 0 0
Cystine 0 1.0029535434 0.1523727546
Crotonate 0 0 0
Canavanine 0.0057626792 0 0
Citramalate 0.3355546494 0.259678494 0.2787364209
beta-Cyanoalanine 0 0 0
Cys-Gly 0 0 0
Cyclohexylamine 0 0 0
Cysteine S-sulfate 0.893238537 120.41889428 91.542315796
Cumate 0 0 0
Cyclohexanecarboxylate 0 0 0
Chelidonate 1.0659043145 0.7534722865 0.8011793463
gamma-Butyrobetaine 0.2405978188 0.1638309013 0.204241544
Cysteine-glutathione disulphid 0.6050871351 0 0
CDP-choline 0 0 0
dCTP 0 0 0
dUMP 0 0 0
DOPA 0 0 0
NADH 0 0 0
NAD+ 0 0 0
dUTP 0 0 0
dGTP 0 0 0
2-Deoxyribose 1-phosphate 0 0 0
DHAP 521.55272075 0 0
Dihydrouracil 0 0 0
dCMP 0 6.7143891759 0
2,3-DPG 0 0 0
dADP 0 0 0
dAMP 0 0.6743328448 0
dATP 0 0 0
dCDP 0 0 0
dITP 0 0 0
Dihydroorotate 0 0 0
Diethanolamine 0 0 0
1,3-Diaminopropane 0 0 0
N,N-Dimethylglycine 0 0 0
2,3-Diaminopropionate 0 0 0
2,4-Diaminobutyrate 0 0 0
2,6-Diethylaniline 0 0 0
2,5-Dihydroxybenzoate 18.123224868 3.9425967805 0.9787442281
Diphenylamine 0 0 0
Dopamine 0 0 0
Dodecanedioate 0 0 0
2'-Deoxycytidine 0 1.6149319459 3.8636437943
3,5-Diiodo-tyrosine 0 0 0
2'-Deoxyguanosine 0 11.584218408 16.752579077
Decanoate 0 0 0
2-Deoxystreptamine 0 0 0
5-Methylthioadenosine 0 0 0
Desthiobiotin 0 0 0
5'-Deoxyadenosine 0 0 0
5,6-Dimethylbenzimidazole 0 0 0
7,8-Dihydroneopterin 0 0 0
Digalacturonate 0 0.1409391007 0.1160487056
2-Deoxyglucose 6-phosphate 0 0 0
Daunorubicin 0 0 0
3',5'-Cyclic dAMP 0 0 0
P1, P4-Di(adenosine-5') tetra 0 0 0
7,8-Dihydrobiopterin 0 0 0
Diclofenac 0 0 0
N-alpha,N-alpha-Dimethylhisti 0 0 0
2,4-Dihydroxypyrimidine-5-car 0 0 0
2,4-Dichlorophenoxyacetate 0 0 0
2,4-Dimethylaniline 0 0 0
E4P 0 0 0
N-gamma-Ethylglutamine 0 0 0
Ethanolamine phosphate 308.36140892 0.7459007715 0
Etidronate 0 0 0
Ectoine 0 0 0
Epinephrine 0 0 0
F6P 0 0 0
FAD 0 0 0
Fumarate 19.044440404 6.0501739088 2.1195778962
F1,6P 3.9125115012 0 0
n-Butyl a-Picolinate 0 0 0
Folate 0 0 0
2-Furoate 0 0 0
N-Formylaspartate 0 0 0
2-Fluorobenzoate 0 0 0
N-Formylmethionine 0 0 0
G6P 0 0 0
Glucuronate 20.106050739 8.2507001231 5.0387717949
Glutathione(ox) 2.2722560877 0 0
Glutathione(red) 3.1552027334 0 0
Gly 28.097311944 82.151316984 71.888814914
Glycolate 25.091988474 8.5287659009 2.2865004373
Glyoxylate 0 0 0
Guanine 0 0 0.0270120225
Guanosine 0 1.2760695413 1.238721759
GMP 3.4342746048 0 0
GTP 0 0 0
Gln 15.874951386 67.373571463 52.131163708
Glu 559.10354203 0 0
G1P 0 0 0
Glucosamine 6-phosphate 0 0 0
GDP-mannose 0 0 0
Guanidinoacetate 0 0.0759884748 0.0471131758
GDP 0 0 0
Glycerate 47.774886497 11.547774276 3.9093180813
Glycerophosphate 31.065518474 0.4565960839 0.0413345039
Gluconate 87.913683277 32.290455002 29.32734455
gamma-Guanidinobutyrate 0 0 0.0355060184
cGMP 0 0 0
Glutarate 0.2234336317 0 0.0707746269
Gly-Gly 0 0.8114937442 0.3287660043
Gramine 0 0 0
Glu-Glu 0.3594743201 0.6621286971 0.1815358593
Glycocholate 0 0 0
Glucosamine 0 0.2543640549 0.4103525434
gamma-Glu-cys 0 0 0
Glucosaminate 0 0 0
Glutaryl CoA 0 0 0
Galacturonate 1-phosphate 6.2536247255 5.2228998256 4.698050639
Glycerophosphorylcholine 75.770748983 1.0646310851 0.770748307
Gly-Leu 0.8707178341 1.2451728825 0.3434828108
Gibberellate 0 0 0.1910700579
Guanidinosuccinate 0 0 0
2-Guanidinobenzimidazole 0 0 0
TRH 0 0 0
gamma-Glu-2AB 0 0.0784866378 0.1462934332
ppGpp 0 0 0
His 2.8936143508 33.994603477 28.269199364
Homoserine 0 0 0
Hydroxyproline 1.3586299419 0.6503274256 0.8681807421
p-hydroxybenzoate 0 0 0
p-Hydroxyphenylacetate 0 0 0
p-Hydroxyphenylpyruvate 0 0 0
Homocysteine 0 0 0
Homocarnosine 0 0 0
Hypoxanthine 10.901594393 4.7108668904 2.9016639018
6-Hydroxynicotinate 0 0 0
Hypotaurine 2.1424231721 0.8465931885 0.7019505111
Phenylethanolamine 0 0 0
m-Hydroxybenzoate 0 0 0.1453772891
o-Hydroxybenzoate 0 0 0.0160214016
2-Hydroxypyridine 0 0 0
3-Hydroxybutyrate 55.957771822 12.229737023 3.2748033461
2-Hydroxybutyrate 1.3349497216 0.6721278317 3.2397862125
Hexylamine 0 0 0
4-Hydroxymethylimidazole 0 0 0
2-Hydroxyisobutyrate 2.9685642067 0 0.3041189081
o-Hydroxyhippurate 0 0 0
Harman 0 0 0
5-Hydroxytryptophan 0 0 0
Heptanoate 0 0 0
2-Hydroxyoctanoate 0 0 0
2-Hydroxypentanoate 9.9563960789 1.5797369062 0.1796848697
Homocystine 0 0 0
3-Hydroxyanthranilate 0 0 0
3-Hydroxykynurenine 0 0 0
4-Hydroxy-3-methoxymandela 2.2741901006 0 0
5-Hydroxyindoleacetate 0 0 0.231490558
Histamine 0.404046702 0 0
Homovanillate 0 0 0
6-Hydroxyhexanoate 0 0 0
5-Hydroxylysine 0 0.1242632298 0.1289197368
Hippurate 0 0 0
3-(4-Hydroxyphenyl)propionat 0 0 0
Histidinol 0 0 0
trans-4-Hydroxy-3-methoxyc 0 0 0
10-Hydroxydecanoate 0 0 0
4-Hydroxymandelate 0 0 0
3-Hydroxy-3-methylglutarate 0.5644877223 0.0395802514 0.0348080671
2-Hydroxy-4-methylpentanoat 0 0 0
Serine O-sulfate 0 0 0
Eflornithine 0 0 0
Hydroxyurea 0 0 0
3-Hydroxypropionate 3507.4182481 1412.72353 518.43442752
Hexamine 0 0 0
4-Hydroxy-3-methoxybenzoat 0 0 0
Isocitrate 0 0.2073935329 0.1157698419
Inosine 2.2510791864 0.9466083094 1.293741415
IMP 4.3077482036 0 0
IDP 0 0 0
ITP 0 0 0
Ile 8.0472660948 71.806894458 50.63561431
Indole-3-acetaldehyde 0 0 0
Isopropanolamine 0 0 0
Itaconate 0 0 0.0992917174
Imidazole-4-acetate 0 0 0
3-Methylbutanoate 0 0 0
Isatin 0 0.323705384 0.1345540389
Ibotenate 0 0 0
Indole-3-ethanol 0 0 0
Ibuprofen 0 0 0
3-Indolebutyrate 0 0 0
Isobutyryl CoA 0 0 0
Indole-3-acetamide 1.5513418724 0 0
cIMP 0 0 0
Indole-3-acetate 0 0 0
Isoamylamine 0 0 0
Isethionate 1.4014481537 1.1538059979 0.677471203
2-Isopropylmalate 0 0 0
3-Iodotyrosine 0 0 0
Isonicotinamide 5.2379179836 3.1108175616 1.5609714633
beta-Imidazolelactate 0 0 0
3-Indoxyl sulfate 0 0 0
Isobutylamine 0 0 0
Isoniazid 0 0 0
Isoquinoline 0 0 0
Ketoprofen 0 0 0
Kynurenine 0 0 0
2-Oxoadipate 0 0 0
Leu 30.671611667 159.36842053 111.12691009
Lys 16.968732135 152.22272965 117.34392578
Lactate 1580.9549364 659.33339998 242.13139071
Leupeptin 0 0 0
Leu-Leu-Tyr 0 0 0.0172539973
Dodecanoate 0 0 0.0639116102
4-Oxopentanoate 0 0.2683708001 0.092911727
S-Lactoylglutathione 0 0.1510862459 0.2181621752
Lysinamide 0 0 0
Lauroyl CoA 0 0 0
a-Lipoamide 0.0814064066 0.1624709051 0
b-Leucine 5.0673568035 10.926150081 4.9519630779
Malate 83.096285886 27.315979988 7.7967636793
Met 6.9034349 48.697759512 34.896539692
Malonyl CoA 0 0 0
2-Oxoisopentanoate 0 0.5666867447 0.3785978074
4-Methyl-2-oxopentanoate 1.9972607388 3.0853347118 1.4318371408
threo-beta-methylaspartate 977.3101595 1913.2916372 0
Malonate 6.8273209914 2.3413571611 1.6917635506
4-Methyl-5-thiazoleethanol 0 0 0
4-Methylbenzoate 8.8469137992 6.2534162357 2.4967276745
1-Methylhistamine 0 0 0
1-Methyl-2-pyrrolidinone 0 0 0
Alpha-Methylserine 0 0 0
Methylguanidine 0 0 0
N-Methylalanine 0 0 0
5-Methylcytosine 0 0 0
3-Methyladenine 0 0 0
Metformin 0 0 0
1-Methyl-4-phenyl-1,2,3,6-tet 0 0 0
5-Methoxytryptamine 0 0 0
3-Methylguanine 0 0 0.0308982638
7-Methylguanine 0 0 0
1-Methyladenosine 0 0.0245508886 0.0191904547
Melatonin 0 0 0
6-Mercaptopurine 0 0 0
Methyl sulfate 40.568657021 81.587248484 7.1899032001
1-Methylnicotinamide 0 0.0537023062 0.0485016859
Mucate 2.8777948695 2.2576874894 3.113034048
N-Methylaniline 0 0 0
N-Methylglutamate 0 0 0
Mandelate 0 0 0
Pargyline 0 0 0
6-Methylaminopurine 0 0 0.0182757559
alpha-Methylbenzylamine 0 0 0
3-Methylhistidine 0 0.0826429983 0.1224823034
5-Methoxyindoleacetate 0 0 0
Mannosamine 0 0 0.426352394
Muramate 0 0 0
5-Methyltetrahydrofolate 0 1.3901442672 0
Methylmalonyl CoA 0 0 0
4-Methylthio-2-oxobutyrate 0 0 0
N-omega-Methyltryptamine 0 0 0
5-Methoxy-N,N-dimethyltrypt 0 0 0
cis,cis-Muconate 0 0 0
5-Methyl-2'-deoxycytidine 0 0.1234833419 0.2497738993
N6-Methyl-2'-deoxyadenosine 0 0 0.0591287508
Methionine sulfoximine 0 0 0
Muscimol 0 0 0
4-Methylpyrazole 0 0 0
N-Methylanthranilate 0 0 0
Methanesulfonate 0 0 0
Melamine 0 0 0
4,4'-Methylene bis(o-chloroanil 0 0 0
(Methylthio)acetate 0 0 0
Methionine sulfoxide 0 0.688862194 0.8991228792
S-Methylmethionine 0 0 0
Nicotinamide 4.3223107512 2.5718024636 0
NADP+ 0 0 0
NADPH 0 0 0
Nicotinate 0 0.4815833166 0.286830418
4-Nitrophenyl phosphate 0 0 0
Nicotine 0 0 0
Deamido-NAD+ 0 0 0
Noradrenaline 0 0 0
Nicotinamide hypoxanthine din 0 0 0
Nornicotine 0 0 0
N6,N6,N6-Trimethyllysine 0 0.3028101119 0.2478717879
2-Oxobutyrate 0 0 0
2-Oxoglutarate 0 0 0
Ornithine 0.4176471982 4.6953133819 2.4519711317
Orotate 0 0.7109203093 0.1562315578
Octylamine 0 0 0
Octopine 0.6271705204 0.6999553665 0.2090597807
Oxamate 4.3030446732 0.6685983161 0.3770287289
4-Oxohexanoate 0 0 0
Orotidine 5'-monophosphate 0 0 0
2-Oxooctanoate 0 0 0
Ophthalmate 0 0.2080603828 0.2345557044
Phe 11.867353358 83.998275737 56.193981332
Pro 7.9145502148 65.37495678 50.589679887
PEP 0 0 0
Pyridoxal 0 0 0
n-Propionyl CoA 0 0 0
Phenylpyruvate 0 0 0
PRPP 0 0 0
Propionate 0 0.2613266436 0.1209974093
Pyruvate 4.9659829677 7.8985016871 3.005337314
3PG 0 0 0
6-Phosphogluconate 0 0 0
Pantothenate 0 8.5868938165 3.1150984915
Phenyl phosphate 0 0 0
Piperidine 0 0 0
1,3-Phenylenediamine 0 0 0
Porphobilinogen 0 1.3932206206 1.1260517728
Pyridine 0 0 0
Piperazine 0 0 0
Phenethylamine 0 0 0
Pipecolate 0 0 0
Purine 0 0 0
Phenylhydrazine 0 0 0
Pterin 0 0 0
Pyridoxine 0 0 0
Pseudopelletierine 0 0 0
o-Phenanthroline 0 0 0.021192411
Phenaceturate 0 2.8705148508 0.5892859606
O-Phosphoserine 0 0 0
Pimelate 0 0 0
Prostaglandin E2 0 0 0
Prostaglandin F2alpha 0 0 0
Piroxicam 0 0 0
Pelargonate 0 0 0
3-(2-Hydroxyphenyl)propionat 1.3503923434 1.1471261959 1.2283299388
5-Oxoproline 27.153031215 36.024143329 12.210135858
Phosphorylcholine 16.741064349 2.1747108853 0.2170084804
4-Pyridoxate 0 0 0
Phthalate 0 0 0.0104196475
Purine riboside 0 0 0
Phosphonoacetate 1.8352607336 0.6349310238 0.1038698445
2,3-Pyridinedicarboxylate 0.4527517053 0.1209748799 0.0641864944
Pyrazole 0 0 0
Pyrazinamide 0 0 0
Picolinamide 0 0 0
3-Phenylpropionate 20.533241038 26.659739816 18.464282976
3-Phenyllactate 1.5235780675 1.2286959815 2.4623186551
Pyrrole-2-carboxylate 0 0 0
Pyridoxamine 5'-phosphate 0 0 0
Pyridoxamine 0 0 0
Phytate 0 0 0
Phosphoramidon 0 0 0
Phenoxyacetate 0 0 0
2-Quinolinecarboxylate 0 0 0
Quisqualate 0 0 0
Quinate 0 1.4657141693 0.6490719292
Quinoline 0 0 0
R5P 27.846866863 0 0
Ru5P 70.446847631 0.0850012424 0
Ribulose 1,5-diphosphate 0 0 0
Riboflavin 0 0.1409760364 0.0848529947
Ser 15.66432855 76.933808937 57.495167124
Spermidine 0.5048891264 0.3952943044 0.3768633395
Succinate 21.831006048 8.2227193244 1.7338009425
Succinyl CoA 0 0 0
Spermine 0 0 0.0323187405
Shikimate 0 0 0.1876441003
Sarcosine 0 0 0
Sebacate 0.8013546224 0 0
Syringate 0 0 0
Saccharate 6.2618604832 1.3526659721 0.2421018969
Sinapate 0 0 0
Sepiapterin 0 0 0
Semicarbazide 0 0 0
Scopolamine 0 0 0
Serotonin 0 0 0
Sorbitol 6-phosphate 0 0 0
4-Sulfobenzoate 0 0 0
o-Succinylhomoserine 0 0 0
Synephrine 0 0 0
Sulfanilate 0 0 0
S7P 7.9220453386 0 0
Tyr 4.4298983905 33.428155002 22.879275976
Trp 1.8443737278 17.084190131 10.130764905
Taurine 76.337709928 27.938808592 14.659242487
dTTP 0 0 0
Tyramine 0 0 0
6,8-Thioctate 0 0 0
Thr 12.05935637 78.91419743 66.265876343
dTDP 0 0.606335557 0.5680236892
dTMP 0 4.8887622744 0
Thymidine 0 5.0920996024 7.2535460448
Thymine 2.8428045101 2.5697162847 1.9461405754
Tiglate 0 0 0
Trientine 0 0 0
Triethanolamine 0 0 0
Tartrate 0.4106476582 0 0.0095509261
Tropine 0 0 0
Tolazoline 0 0 0
Tryptamine 0 0 0
Tyrosine methyl ester 0 0 0
Disulfiram 2.6780483413 0.2957341451 0.0926129442
2-Thiopheneacetate 0 0 0
3,3',5-Triiodothyronine 0 0 0
Tetrahydropalmatine 0 0 0
Taurocholate 0 0 0
Trimethylamine N-oxide 0 0 0
Thiamine 0 0.3013153862 0.3777213768
Thiamine monophosphate 0 0 0
Trimethylsulfonium 0 0 0
Trigonelline 0 0 0
Tropinone 0 0 0
Trehalose 6-phosphate 0 0 0
Terephthalate 2.3814489007 0.1685705738 0.0823936671
TDP-glucose 0 0 0
UDP-glucose 8.5735882603 0 0
UDP-glucuronate 0 0 0
UDP-N-acetylglucosamine 1.9728129737 0 0
Uracil 3.0668988041 5.3960283008 2.4184475332
Urea 46.739448912 40.086132682 35.546336061
Uridine 1.3550491573 0.6637063716 0.9173315077
UDP 0 0 0
UMP 6.6162463499 0.8275007331 0.0271890585
UTP 0 0 0
3-Ureidopropionate 0 0 0
Urocanate 0 0 0.2013107464
Undecanoate 0 0 0
Urate 4.8797985575 12.569450974 3.0286098662
dUDP 0 0 0
Val 10.836821208 82.110255327 68.074182759
Pentanoate 0 0 0.0572393911
Xanthine 0 5.8584660007 2.5240516558
XMP 0 0 0
Xanthurenate 0 0 0
Xanthosine 0 0.0610123334 0
Xanthopterin 0 0 0
XTP 0 0 0
trans-Zeatin 0 0 0
Z-Gly-Pro 0.5847109633 0 0.0851846326
'gf_514 'gf_515 'gf_516 'gf_521 'gf_522 'gf_523
81.650427058 5.2644816054 1.3627911947 2.0792492179 14.652538944 37.209320361
0 0 0 0 0 0
0.411775901 0 0 0.564584596 0 0
1.117400211 0 0 0.682130518 0.239490557 0.929341917
0 5.557892398 0 32.83814787 0 0
0 0 0 0 0 0
0 0 0 0 0 0
1579.993796 276.1817006 23.43173444 126.7186249 1726.3004 2339.108454
2196.883296 245.3727954 28.08795225 146.476387 2172.994671 3405.940725
1057.441328 68.25878207 5.150656143 24.06001781 643.2998358 877.7227801
8717.728617 982.2477904 87.63491127 1577.220916 24468.18737 5350.151578
0 31.2842654 6.104066086 49.46203956 0 7.904773286
23.26769919 2.942736975 0 2.45976559 19.59030413 25.61017595
0 0 0 0 0 0
3.878434999 0 0 0 0 2.279530006
0 0 0 0 0 0
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0 0 0 0 0 0
37.38726811 1.427914882 0 1.241143795 2.773584464 2.20662651
19.97312152 2.773761359 0.489602119 5.437324024 22.05493465 10.08992193
9.459327901 0 0 0.99879427 1.117426107 5.349051533
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 26.28591954 0 10.0474118
55.05717225 12.32044632 4.358584636 8.461126253 11.96954617 22.09535898
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0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
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8.048260782 0 0 0 0 3.151909948
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12.94815108 0 0 0 1.266939538 0.151753225
0 0 0 0 0 0
0 0 0 0 0 0
151.8205149 12.854855 3.981909155 31.73907392 29.54175205 12.18073009
0 0 0 0 0 0
50.00175098 6.754275769 0.721895954 8.644488126 34.52659276 11.16148978
0 0 0 0 0 0
9.024920586 0 0 0 0 1.487528284
0 3.921950312 0 0 7.632566612 0
0 0 0 0 0 0
1.387156197 0 0 0 0.599310371 0.931645648
0 2.674040933 0 31.12431962 0 0
2.361066573 0 0 0 0 1.316930286
0 1.936361725 1.276200088 0 10.67405805 1.049606507
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 69.0022474 0 0
0 0 0 0 0 0
0 0 0 0 0 0
12.9184875 3.622949291 0 0 5.252716381 14.55801981
0 0 0 0 0 0
1.145311218 0 0 0 0.594079451 1.287696084
0 0 0 0 0 0
18.29335514 9.124302333 2.949158465 72.15904271 12.52487028 1.596739131
3.733024572 0 0 0 0 0
0 0.993131625 0 0 11.05006872 0
0 0 0 0 0 0
12.58505292 0 0 0 8.863039636 21.64773323
0 0 0 0 0 0
1.933268122 1.089642454 0.904011758 1.103785384 1.376794926 1.473284208
0 0 0 0 0 0
0 0 0 0 0 0
1.258934517 0 0 0 0 0
0 0 0 0 0 0.348972245
181.8271219 28.93184086 3.148183848 51.26913739 106.3711035 54.51701422
0 0 0 0 0 0
0 0 0 0 0 0
49.30854641 4.983773634 1.104952031 31.74432094 25.43901699 12.5377264
7.335646271 2.140791738 0.641838157 2.83774382 10.66311803 25.59232748
0 0 0 84.28176066 0 0
0 0 0 0 0 0
0 0 0 0 0 0
3.582719295 0 0 0.770286576 1.182807331 3.390849265
0 0 0 0 0 0
8.431575906 0.724123487 0 0 4.096103462 4.095029424
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
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0 0 0 0 0 0
0 0 0 0 0 0
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1.479922838 0 0 0 0 0
2.192359628 0 0 0.867137972 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
9.641372625 0 0 0 0 10.00123644
0 0 0 0 0 0
0 0 0 0 0 0
13.06495484 8.263506962 4.678450819 16.18051789 0 2.538398473
0 0 0 0 0 0
0 0 0 0 0 0
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0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
47.33519552 5.528069502 1.3353208 15.5720116 46.08348708 54.8033035
0 0 0 0 0 0
0 0 0 0 0 0
132.1763257 17.88012629 3.83167693 15.94261595 154.8557357 306.8546039
0 0 0 0 0 0
377.1621439 111.2286897 17.8625173 452.9720399 244.4705715 33.79488394
0 0 0 0 0 0
400.7434539 52.90990818 18.21763062 83.59859787 737.9502957 595.6875438
15.45034214 1.733049397 0 1.950852606 3.531193111 10.16994938
0 0 0 0 0 0
0 6.303602025 0 37.5076163 52.67545118 0
0 0 0 0 0 0
34.99240022 2.698173204 0.44931207 3.337457546 8.157459954 14.34517808
0 0 0 0 338.0946519 0
32.54920634 0 0 0 13.098858 4.185804501
0 0 0 0 0 0
2.860051552 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
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0 0 0 2.891482349 2.394561218 0.972640482
18.54418169 1.313779362 0 0 9.596503601 3.187666506
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
355.4262707 10.87313458 1.026030897 2.516050611 8.699400187 25.17745471
1.836514625 0 0 0 0 1.387946315
12.29835282 0 0 0 0 1.158338456
0 0.599057469 0.349913739 0 0 0.790587867
0 0 0 0 0 0
0 0 0 0 0 0
18.10185352 3.125988564 1.015580811 8.963214946 14.8103697 16.75513308
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30.53298704 3.427995895 0 0 19.5886615 6.735898451
0 0 0 0 0 0
0 0 0.017786706 0.03034166 0.039295792 0.110355762
29.12450766 0 0 2.306607768 12.33987741 16.36657126
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 0 0 0 0 0 0
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1477.842257 56.53613923 2.526325877 0 2080.317916 2400.57544
0 0 0 0 0 0
0 0 0 0 0 0
386.9266002 10.09079918 0.737128307 8.290571731 22.84470981 21.21961251
1.732391857 0.328603937 0 0.976687766 3.117830134 8.101709905
1.682452347 1.334976247 0 0.986734058 0 0
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0 0 0 3.597760951 2.702957392 0
0 0 109.2469419 4630.770263 0 0
0 0 0 0 0 0
0 20.43530051 0 0 354.1622306 0
0 0 0 0 0 0
0 0 0 0 0 0
0 10.84631142 0 0 58.64899004 0
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55.77393374 31.32313146 0 218.2591434 202.7251495 27.00766966
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
37.97169477 1.242659135 0 0 21.76231035 83.55641499
0 0 0 0 0 0
105.5729828 5.763494435 0 0 88.4809591 404.8918761
 0 0 0 0 0 0
0 0 0 0 0 0
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21.28121668 2.031507044 0 0 6.634710102 3.416387339
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1.694267288 0 0 0 0 0
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0 29.2690069 21.41981108 2585.88428 93.73258617 0
0 0 0 0 0 0
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122.0847852 28.14302136 5.256614946 201.2512255 339.9045083 53.82259991
0 0 0 24.61131332 0 0
0 0 0 0 0 0
45.90773641 0 0 0 0 3.629461165
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778.4385878 92.04661722 9.280925645 176.4688246 272.5440173 111.569483
0 0 0.788601201 7.469866306 0 0
0 0 0 24.27055717 0 0
2394.768632 189.3634348 22.91755883 98.77441015 1342.799703 1908.866308
152.8649248 28.2733058 10.92602377 117.4549687 239.5043273 71.89193698
 0 0 0 0 0 0
2.232857899 0 0 0 0.427430774 0
41.61454312 1.364509782 0 2.0063262 3.654300544 16.75389975
0 0 0 18.93754031 0 0
0 0 0 0 0 0
1784.162416 121.7250322 12.13090116 67.1075243 956.1127628 1385.274322
0 0 76.05744663 5162.095896 24381.75376 3090.730791
0 0 0 0 0 0
0 0 0 0 0 0
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1.423770049 0 0 0 1.335654892 1.595589941
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382.1476479 57.01389379 16.7113949 263.4416768 305.9927503 119.9958971
12.02787631 13.49603747 2.093629462 345.3511642 58.8671159 0.843806143
2828.451598 778.5921626 64.56270315 1111.896183 3726.025806 997.1717855
12.40919628 0.606417759 0 0 0 2.388287166
0 0 0 0 0 0
9.699777768 0.475865886 0 0 0 2.804325952
14.97485194 1.30698605 0 0 11.72061593 7.972917138
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6.861471563 1.067929601 0 0 4.539451951 7.596699878
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70.39677249 3.021067162 0 0 3.636431017 15.0290988
2.02491179 0 0 0 3.038648452 0
0 0 0 0 0 0
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1311.732496 39.60647125 2.410727251 44.75602758 152.0217303 163.5832279
8.879333133 17.19030524 2.620937266 284.9674299 30.0168603 22.73735317
14.90764751 0.891138857 0 1.539866498 2.947594777 10.10972071
38.53765425 6.390282928 0 0 0 6.937048716
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
36.46543038 1.280909521 0 0 1.226958565 5.124331982
0 0 0 0 0 0
574.292462 39.37826802 3.405987753 14.83124161 507.627384 772.3471102
0 0 0 0 0 0
417.981205 14.84433313 2.918739834 4.91704133 9.56331215 30.28263191
0 0 0 0 0 0
0 0 0 0 0 0
 0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
103.3336889 29.73141727 8.52979086 44.55423983 94.02672551 92.98481884
0 0 0 0 0 0
22.18741915 2.963651791 0 7.104507066 15.37174497 21.61887081
0 0 0 0 0 0
0 0 0 0 0 3.608012586
0 0 0 0 0 0
0 0 0 0 0 0
231.831056 41.59334221 7.32901672 670.0103243 404.6233977 113.3226763
18.92490494 28.49192646 0 0 27.28882893 5.594284343
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