Mercurial > repos > eslerm > vkmz
diff databases/bmrb-heavy.tsv @ 6:35b984684450 draft
planemo upload for repository https://github.com/HegemanLab/VKMZ commit 5ef8d2b36eb35ff5aad5d5e9b78c38405fc95c1a
author | eslerm |
---|---|
date | Tue, 10 Jul 2018 17:58:35 -0400 |
parents | 0b8ddf650752 |
children |
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--- a/databases/bmrb-heavy.tsv Thu May 31 12:06:20 2018 -0400 +++ b/databases/bmrb-heavy.tsv Tue Jul 10 17:58:35 2018 -0400 @@ -1,6399 +1,6060 @@ -Formula Formula_mono_iso_wt_nat -C9H10N2 157.1086617 -C7H7N3 143.0785858 -C4H13NO7P2 254.027179 -C23H28O10 487.2454084 -C26H25N2NaO6S 544.2143975 -C23H28O11 503.240323 -C31H54N7O17P3S 959.3342178 -C16H20O2 260.2000073 -C26H38N7O19P3S 910.1820723 -C16H20O3 276.1949219 -C16H20O4 292.1898365 -C72H101CoN18O17P+ 1669.853798 -C16H20O6 324.1796658 -C10H14N2O 190.1382312 -C24H40N7O18P3S 870.1960981 -C16H20O9 372.1644096 -C62H90CoN13O15P-2 1421.745447 -C32H42O7 570.4004085 -C32H42O8 586.3953231 -C92H130N28O24S4 2259.095182 -C12H20NO10S3- 447.0627745 -C7H7NO 129.0732826 -C9H10O2 159.0982731 -C9H10O3 175.0931877 -C9H10O4 191.0881024 -C9H10O5 207.083017 -C66H87N13O13 1348.837503 -C9H10O6 223.0779316 -C48H84N2O17 1010.732101 -C13H16N2O2 247.1588604 -C13H16N2O3 263.1537751 -C39H32O15 779.304959 -C13H16N2O4 279.1486897 -C21H26ClN3O2 411.2329111 -C11H11NO2 201.1129167 -C13H16N2O5 295.1436043 -C11H11NO3 217.1078313 -C13H16N2O6 311.1385189 -C11H11NO4 233.102746 -C11H11NO6 265.0925752 -C7H4NNaO3S 213.0014771 -C19H23NO2 317.2336558 -C19H23NO3 333.2285704 -C19H23NO4 349.223485 -C19H23NO5 365.2183997 -C28H31N3O6 536.3063259 -C17H12ClNO2S 347.0817942 -C19H23NO6 381.2133143 -C40H68O11 764.6103565 -C11H17N3O7S 349.1067285 -C22H27NO2 360.2750204 -C22H27NO3 376.2699351 -C22H27NO4 392.2648497 -C29H38N2O4 509.3745178 -C2H3O2 61.02001402 -C6H15N5 168.138049 -C8H8F3N3O4S2 342.0087751 -C25H49NO4 453.4470649 -C24H22N2+2 364.2517875 -C4H8O2S 124.0379195 -C26H24O5 442.2495997 -C21H26ClN3OS 427.2100671 -C14H15ClN2 262.1334137 -C21H36O2 341.341982 -C13H10Cl2 249.0595686 -C21H36O4 373.3318112 -C5H4N4 129.0485099 -C22H17ClN2 368.1759025 -C21H36O5 389.3267259 -C10H14N5+ 219.1430947 -C20H30N2O5S 432.2487093 -C43H65N5O10 859.6025758 -C14H16O10 358.1213145 -C24H47NO10S 566.3696184 -C16H22N4O3 338.2110076 -C13H10ClNO2 261.0806541 -C15H18N2 243.1913909 -C8H9N3O2 190.0874199 -C13H19N3O4 297.1722737 -C8H9N3O4 222.0772492 -C47H51NO14 901.4856676 -C16H22N4O9 434.1804953 -C46H46N2O23 1042.397528 -C28H32Cl2O10P2S2 752.1228525 -C4H8O3S 140.0328342 -C17H26N3O15P 563.1582906 -C14H21N3O2S 312.17352 -C36H60O2 560.5801053 -C13H20ClNO 255.1639898 -C5H4O2 101.0379036 -C52H82O2 790.8059334 -C5H8N4O12 325.0187855 -C5H4O3 117.0328182 -C12H18N2O 220.1762411 -C15H21N3O 277.2098896 -C11H8O2 183.0893327 -C11H8O3 199.0842473 -C11H8O4 215.079162 -C11H8O5 231.0740766 -C15H10ClN3O3 333.0824962 -C11H8O6 247.0689912 -C6H12N3PS 198.0601883 -CH5N3O 79.03772132 -C6H14ClNO2S 206.060541 -C51H82O21 1081.705956 -C25H30O12 547.2575974 -C51H82O23 1113.695786 -C15H18O2 245.1810024 -C15H18O3 261.175917 -C33H24O10 613.2476566 -C20H27NO11 478.2225424 -C15H18O4 277.1708316 -C20H27NO12 494.217457 -C15H18O5 293.1657463 -C27H36F2O5 505.3436613 -C15H18O6 309.1606609 -C36H51N3O10 724.4693237 -C27H36F2O6 521.3385759 -C12H8N4O6S 352.0448523 -C15H18O7 325.1555755 -C28H52O12 608.4398126 -C15H18O8 341.1504901 -C16H20N2O9S2 466.1087688 -C15H18O9 357.1454047 -C12H15N5O3 294.1429219 -C13H15NO2 231.1509265 -C36H46O14 738.4095303 -C37H66N7O17P3S 1049.448247 -C13H15NO6 295.130585 -C21H37ClN+ 360.3283908 -C16H25N5O6 404.2193354 -C6H13NO2S 170.0838633 -C9H10N2O 173.1035763 -C19H24N8O10S3 647.1177722 -C14H21NO 234.2063169 -C19H16Cl2N2O4S 459.0785948 -C16H20NO4+ 307.1893969 -C19H24N7O8P 535.1853835 -C22H32O2 350.3140367 -C22H32O3 366.3089513 -C4H5N3O2 134.0427005 -C29H33ClN2O2 507.3144161 -C22H32O6 414.2936952 -C22H32O7 430.2886098 -C42H70O14 840.6174601 -C6H11N2O4PS3 309.9760542 -C22H32O8 446.2835244 -C22H32O9 462.2784391 -C11H18N2O2S 255.1398715 -C32H43N8O20P3S 1024.23635 -C31H64 467.604802 -C6H13NO3S 186.0787779 -C12H18N4O 250.1764588 -C18H39O7P 416.3037272 -C14H8N2O 236.1047004 -C32H36N4 512.3894916 -C23H29N3O2S 437.2663138 -C5H7NO2 119.0614876 -C5H7NO3 135.0564022 -C18H22NO+ 287.2270127 -C70H104O32 1526.88591 -C5H7NO4 151.0513168 -C5H7NO5 167.0462314 -C10H16Br2N2O2 365.9854711 -C10H16KNO9S2 408.0209377 -C15H22N2O17P2 581.0837627 -C7H7ClO2 165.036941 -C17H18N2O2 301.1879299 -C21H41O7P 457.3294418 -C17H18N2O5 349.1726737 -C19H36O2 315.3352723 -C27H34O10 545.3057779 -C16H14O3 270.1479717 -C17H18N2O6 365.1675884 -C53H86O21 1111.743966 -C27H34O11 561.3006926 -C16H14O4 286.1428863 -C27H34O12 577.2956072 -C16H14O5 302.137801 -C16H14O6 318.1327156 -C16H23N2O6 357.2033587 -C16H14O7 334.1276302 -C27H34O15 625.280351 -C16H14O8 350.1225448 -C20H28N2O5S 430.2330593 -C27H34O16 641.2752657 -C4H8N4O4 184.0561137 -C15H9I3O5 664.808725 -C11H17N2+ 190.169598 -C30H38O13 636.3318864 -C23H30N2O4 423.2917885 -C23H30N2O5 439.2867031 -C14H16O4S 294.1238974 -C14H12Cl2O 280.0734882 -C23H30N2O6 455.2816178 -C6H4ClNO2 164.01022 -C14H20N2O 248.1986008 -C10H12N2O3S 252.0844811 -C4H11O3PS 174.0300708 -C15H19NO2 261.1889363 -C15H19NO3 277.1838509 -C3H3ClN4O 152.9977425 -C12H13N5O6S2 404.0561571 -C35H42N2O9 671.4005201 -C42H70O35 1176.510667 -C12H6O2 194.0770375 -C14H21N3O6S 376.1531785 -C12H6O4 226.0668667 -C30H49N3O10S 676.4056153 -C21H36BrNO 419.2655139 -C35H34MgN4O4 637.3486064 -C18H33FeO21 659.1467623 -C16H15Cl3O2 360.0674403 -C35H28O22 835.2246419 -C35H34MgN4O5 653.343521 -C39H41NO19 867.3551517 -C41H52O18 873.4529132 -C27H31O14+ 606.2614127 -C28H26N4O3 498.2825658 -C104H172N14O30P2 2277.491295 -C21H35N9O15P2 745.2165502 -C26H33NO4 450.3252192 -C16H26N2O15P2 566.1285884 -C26H33NO5 466.3201339 -C5H12N4O3 185.095854 -C13H19NO 219.187312 -C28H47NO4S 522.41355 -C9H20NO2+ 184.1760837 -C3H3ClO2 108.9922216 -C20H33N3 338.3256495 -C31H33N3O6S 609.3041111 -C17H21ClFN3O4 405.168599 -C27H4804 5192.682035 -C27H4805 5193.68986 -C43H48CoN4O16+ 982.3715807 -C16H12NO3+ 283.131882 -C16H27NO11 426.209123 -C23H21N2NaO6S 501.1730328 -C24H29NO10 516.2566972 -C11H17N3O 221.1651701 -C10H12N2O5S 284.0743104 -C43H70N10O27P2 1273.503317 -C27H31O15+ 622.2563274 -C30H31N 436.34333 -C18H22O11 432.1765986 -C21H26O10 459.2230486 -C21H26O12 491.2128779 -C7H9ClO6P2S 324.9518433 -C36H54O2 554.5331551 -C17H10O6 327.1047703 -C24H26N2O16S 656.1748894 -C29H38O11 591.3387024 -C14H20N6O5S 404.1507656 -C6H5BrO 177.9725064 -C20H33NO 324.3203463 -C41H38N6O5S2 805.3542675 -C36H54O8 650.5026429 -C12H22O2 210.202238 -C18H34ClN2O8PS 524.2006579 -C12H22O3 226.1971526 -C12H22O4 242.1920672 -C12H22O5 258.1869819 -C16H24N2O 278.2366106 -C40H44N2O18 882.3871759 -C42H84NO8P 804.7313933 -C40H44N2O19 898.3820905 -C28H40N7O18P3S 922.2095174 -C42H92N10O34S5 1492.549346 -C23H36N4O5 475.3338711 -C42H71N6O31P 1234.513249 -C27H31O16+ 638.251242 -C14H15N3 242.1646699 -C6H14INO2S 297.9961563 -C59H86CoN13O15P-6 1378.706276 -C22H26N4 372.2776929 -C16H10 218.1319277 -C5H12O4 141.0903331 -C5H12O5 157.0852477 -C12H8O2S 228.0647582 -C16H14 222.1632279 -C9H14N2O11P2 399.0315457 -C37H30O17 783.2724285 -C16H16 224.1788779 -C14H21N3O9S 424.1379224 -C9H8N2O2 187.0828408 -C17H21NO2 289.2112961 -C17H18N2S2 333.142242 -C17H21NO3 305.2062107 -C17H21NO4 321.2011253 -C17H21NO5 337.1960399 -C9H8N2O5 235.0675847 -C6H13NO8S 266.053351 -C14H19BrN4O-2 356.1104283 -C82H56O52 1954.448859 -C20H25NO2 332.2526607 -C19H23N7O6 471.2139677 -C20H25NO4 364.2424899 -C15H21N5O13P2 561.0966058 -C43H56O17 887.4960084 -C7H15N2O8P 295.0741556 -C28H37NO9 560.3378021 -C22H26O3 360.2620011 -C26H40N7O19P3S 912.1977224 -C22H26O4 376.2569158 -C18H15ClN2O2S 378.108733 -C22H26O5 392.2518304 -C22H26O6 408.246745 -C25H42N7O18P3S 885.215103 -C22H26O8 440.2365742 -C16H15FN2O4 336.1493324 -C22H26O9 456.2314889 -C14H22N2O16P2 552.0854932 -C11H10N2O2 215.1052006 -C14H19N3O6S 374.1375285 -C44H55CoN4O16+ 1002.429711 -C21H26N8O6S2 579.1884027 -C21H27N5O9S2 583.1806449 -C16H24N5O8P 466.1751012 -C31H53N3O19P2 867.3699542 -C15H20N2O2 277.1968703 -C10H15N5O13P2S 522.0049521 -C25H22ClNO3 445.2097271 -C20H42O7P2 476.3076735 -C15H17I2N5O4 604.9724871 -C32H32O16S4 832.1646726 -C35H34N2O5 599.3582613 -C27H32N2O8 541.3005164 -C33H61N5O9 709.5428127 -C34H32ClFeN4O4 689.2483544 -C32H38N6O7S 688.3418325 -C37H50O9 675.4696122 -C21H24FN3O4 425.2366407 -C16H16N3NaO7S2 468.077518 -C19H19ClN3NaO6S 497.112925 -C27H21NO11 563.199076 -C39H44N2O7 693.4397602 -C27H21NO12 579.1939907 -C10H16N2O 192.1538813 -C2H8O7P2 207.9812353 -C14H19N3O7S 390.1324431 -C18H28N2O 308.2746204 -C26H32ClFO5 504.2794558 -C26H44N2 412.431745 -C5H4N2O4 163.0279506 -C53H85NO20 1109.741335 -C20H22N4O10S 534.1609 -C22H30O 332.303472 -C57H92O28 1281.768738 -C11H13N3O6 297.1084431 -C30H20N4O6 566.2270691 -C11H13NO3 219.1234814 -C34H44O16 742.3769999 -C11H13NO4 235.118396 -C34H44O19 790.3617437 -C19H25NO2 319.2493059 -C9H14N4O3 239.1249234 -C9H14N4O4 255.1198381 -C19H25NO3 335.2442205 -C26H20N2O 404.2388588 -C15H19Cl2N3O 345.1319449 -C19H25NO4 351.2391351 -C9H14N4O6 287.1096673 -C19H25NO5 367.2340497 -C38H40N4O2 626.43075 -C22H29NO2 362.2906705 -C22H29NO3 378.2855851 -C32H53N2O4+ 563.5014092 -C21H36N4O5S 481.2992321 -C10H8OS3 250.0072753 -C55H75N17O13 1253.707135 -C23H22O5 401.2238851 -C23H22O6 417.2187997 -C23H22O7 433.2137143 -C22H24ClFN4O3 472.2140426 -C26H44O9 526.3857588 -C18H22O5S 368.1791816 -C34H56N4O24 942.4306528 -C42H38O20 904.3365468 -C11H16N4O2 251.1523686 -C5H7N3O5 197.0464492 -C48H80O18 992.695498 -C11H11N4NaO3S 317.0699984 -C11H16N4O4 283.1421978 -C11H16N4O5 299.1371124 -C12H16N2 202.1656764 -C16H24FNO 282.2349049 -C5H10NO7P 233.0332973 -C24H39N8O18P3S 884.188382 -C8H6N2O 156.0689213 -C11H6Cl2N2 249.0217766 -C7H11N 117.1096681 -C16H14ClN3O 318.1273219 -C12H5Cl5O 351.9185614 -C36H54O 538.5382405 -C41H69N7O8 835.6375548 -C95H146O28 1830.318774 -C40H44N4O+2 640.472748 -C12H5Cl5 335.9236468 -C51H84O22 1099.716521 -C5H12N2O3S 187.0677069 -C51H84O23 1115.711436 -C12H16O2 204.1552878 -C25H32O13 565.2681621 -C25H32O14 581.2630767 -C12H16O3 220.1502024 -C24H51NO7P+ 521.4173169 -C12H16O4 236.1451171 -C12H16O6 268.1349463 -C12H16O7 284.1298609 -C59H96O27 1295.811833 -C59H96O29 1327.801663 -C13H17NO2 233.1665766 -C28H50O 430.4801017 -C13H17NO3 249.1614912 -C13H17NO4 265.1564058 -C15H16N2O6S2 401.08937 -C9H12N2O 175.1192263 -C9H12N2S 191.0963824 -C19H39N5O7 473.333865 -C10H13O10P 334.0581815 -C27H40O2 423.3934111 -C15H12N2O2 269.13427 -C27H40O3 439.3883258 -C15H18Cl3NO 349.0927548 -C15H12N2O3 285.1291846 -C41H65NO10 773.5954306 -C27H40O4 455.3832404 -C27H40O6 487.3730696 -C18H28N6O 368.275056 -C21H41N5O7 501.3562248 -C21H41N5O8 517.3511394 -C19H22N2O2 331.2259397 -C19H22N2O3 347.2208543 -C2H5AsO5 185.9420043 -C8H12ClN7O 272.0852687 -CH4N2O2 79.02470201 -C45H75NO17 947.6515026 -C42H72O14 842.6331102 -C28H47N5O18 774.3707197 -C13H13N5O5S2 401.0645973 -C4H10N2O2 124.0817167 -C4H10N2O3 140.0766313 -C33H47N5O8S 711.4104183 -C35H44N2O10 689.4110848 -C11H21N 179.2013378 -C33H68 497.6428118 -C45H74N7O20P3S 1209.52243 -C5H9NO2 121.0771376 -C6H2Cl2O4 213.953143 -C13H10ClN3O4S2 387.0148425 -C5H9NO3 137.0720522 -C5H9NO4 153.0669669 -C5H9NO5 169.0618815 -C16H11ClN4 314.1090411 -C29H40N8O5 617.3857359 -C11H14NO4P 267.0999826 -C20H28N10O21P4 898.0755397 -C9H23NO3PS+ 266.1403057 -C7H14O 121.1279489 -C24H14O11 502.1341274 -C17H30N2O12S 505.2030472 -C13H12O2 213.1273425 -C13H12O3 229.1222571 -C16H14F3N5O 370.1538966 -C13H12O4 245.1171718 -C11H22O 181.2039685 -C19H25N3O8 445.2190114 -C41H71NO4 683.672893 -C13H12O8 309.0968303 -C27H36O15 627.2960011 -C43H73O6P 759.6587346 -C26H31Cl2N5O3 562.2527956 -C8H13N3O4S 258.08062 -C9H12NO6P 271.0674521 -C14H22N2O 250.2142509 -C11H14NO6+ 268.1155017 -C12H25NaO4S 300.1773827 -C30H27O13+ 625.2452625 -C14H21NO11 394.1554631 -C42H72O36 1194.521232 -C10H15N4O13P3 506.0065341 -C36H46N16Na4O21S6 1374.167178 -C6H6O2S 148.0289792 -C18H21N5O5 410.1998304 -CH3NO2 63.01676808 -C15H18N4O5 353.1661818 -C27H35N9O15P2 823.2366792 -C10H12N4O4S 298.0796135 -C33H50N4O6S 667.4439553 -C11H14NO6P 299.0898118 -C26H35NO4 452.3408693 -C19H23N4O6PS 489.1594732 -C23H16O5 395.1769349 -C26H38O4 440.3642355 -C10H18N5O20P5 697.9420434 -C6H8N2O4S2 244.0067469 -C33H42N4O6 627.4092843 -C29H42N7O18P3S 937.2285224 -C28H44N7O17P3S 910.245903 -C64H67O41+ 1555.529938 -C18H26N4O23P4 812.0423559 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