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diff databases/bmrb-light.tsv @ 0:0b8ddf650752 draft

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planemo upload for repository https://github.com/HegemanLab/VKMZ commit 7c299d22bdce251ce599cd34df76919d297a7007-dirty
author eslerm
date Wed, 02 May 2018 18:31:06 -0400
parents
children 35b984684450
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/databases/bmrb-light.tsv	Wed May 02 18:31:06 2018 -0400
@@ -0,0 +1,6394 @@
+Formula_mono_iso_wt_nat	Formula
+14	C6H7O6
+16.03130013	CH4
+26.01565006	C2H2
+27.01089904	CHN
+28.03130013	C2H4
+30.01056469	CH2O
+31.04219917	CH5N
+32.02621475	CH4O
+34.0218783	CH3F
+42.02179807	CH2N2
+42.04695019	C3H6
+43.00581366	CHNO
+43.04219917	C2H5N
+44.02621475	C2H4O
+45.02146372	CH3NO
+45.05784923	C2H7N
+46.00547931	CH2O2
+46.04186481	C2H6O
+48.00337082	CH4S
+53.0265491	C3H3N
+54.01056469	C3H2O
+56.02621475	C3H4O
+57.05784923	C3H7N
+58.00547931	C2H2O2
+58.04186481	C3H6O
+58.98296973	CHNS
+59.01330434	C2H3O2
+59.03711379	C2H5NO
+59.07349929	C3H9N
+60.02112937	C2H4O2
+60.03236276	CH4N2O
+60.05751488	C3H8O
+60.06874827	C2H8N2
+60.99311748	CHO3-
+61.01637835	CH3NO2
+61.05276385	C2H7NO
+61.99232781	C2H3Cl
+62.00039393	CH2O3
+62.01902088	C2H6S
+62.03677944	C2H6O2
+68.02621475	C4H4O
+68.03744814	C3H4N2
+69.05784923	C4H7N
+70.00547931	C3H2O2
+70.04186481	C4H6O
+70.0530982	C3H6N2
+71.03711379	C3H5NO
+71.07349929	C4H9N
+72.02112937	C3H4O2
+72.05751488	C4H8O
+73.05276385	C3H7NO
+73.06399724	C2H7N3
+73.08914936	C4H11N
+74.00039393	C2H2O3
+74.01565006	C6H2
+74.03677944	C3H6O2
+74.04801283	C2H6N2O
+74.07316494	C4H10O
+74.08439833	C3H10N2
+75.03202841	C2H5NO2
+75.0432618	CH5N3O
+75.06841392	C3H9NO
+75.99828544	C2H4OS
+76.00951883	CH4N2S
+76.01604399	C2H4O3
+76.02727738	CH4N2O2
+76.03467095	C3H8S
+76.0524295	C3H8O2
+77.02991992	C2H7NS
+77.03912516	C6H5
+77.0419474	C3H9S
+77.98724243	C2H3ClO
+78.01170754	C2H3FO2
+78.0139355	C2H6OS
+78.04695019	C6H6
+79.04219917	C5H5N
+80.00289249	C2H5ClO
+80.03744814	C4H4N2
+82.0530982	C4H6N2
+83.04834718	C3H5N3
+83.07349929	C5H9N
+83.95335548	CH2Cl2
+83.98233857	CHNaO3
+84.02112937	C4H4O2
+84.03236276	C3H4N2O
+84.04359615	C2H4N4
+84.05751488	C5H8O
+84.08077575	C5H10N
+84.09390039	C6H12
+85.05276385	C4H7NO
+85.08914936	C5H11N
+86.03677944	C4H6O2
+86.07316494	C5H10O
+86.08439833	C4H10N2
+86.10955045	C6H14
+87.03202841	C3H5NO2
+87.06841392	C4H9NO
+87.10479942	C5H13N
+88.01604399	C3H4O3
+88.0524295	C4H8O2
+88.06366289	C3H8N2O
+88.08881501	C5H12O
+88.1000484	C4H12N2
+89.01129297	C2H3NO3
+89.04767847	C3H7NO2
+89.05891186	C2H7N3O
+89.98724243	C3H3ClO
+89.99530855	C2H2O4
+90.0139355	C3H6OS
+90.03169406	C3H6O3
+90.04292745	C2H6N2O2
+90.05032101	C4H10S
+90.06807957	C4H10O2
+91.06332854	C3H9NO2
+91.99320006	C2H4O2S
+92.00289249	C3H5ClO
+92.04734412	C3H8O3
+92.06260026	C7H8
+93.05784923	C6H7N
+93.93770542	C2Cl2
+93.98215705	C2H3ClO2
+93.99109157	C2H6S2
+94.00885013	C2H6O2S
+94.04186481	C6H6O
+94.0530982	C5H6N2
+94.06512568	C6H8N
+95.03711379	C5H5NO
+95.94782193	CH4Se
+95.95335548	C2H2Cl2
+95.98811468	CH4O3S
+96.02112937	C5H4O2
+96.03752836	C6H5F
+96.05751488	C6H8O
+97.01637835	C4H3NO2
+97.06399724	C4H7N3
+97.96900555	C2H4Cl2
+97.97701124	C2H3KO2
+98.04801283	C4H6N2O
+98.07316494	C6H10O
+99.03202841	C4H5NO2
+99.06841392	C5H9NO
+99.10479942	C6H13N
+100.0272774	C3H4N2O2
+100.0524295	C5H8O2
+100.0636629	C4H8N2O
+100.088815	C6H12O
+101.0476785	C4H7NO2
+101.0701453	C2H7N5
+101.084064	C5H11NO
+101.1204495	C6H15N
+102.0251689	C3H6N2S
+102.0316941	C4H6O3
+102.0429274	C3H6N2O2
+102.0680796	C5H10O2
+102.079313	C4H10N2O
+102.0913404	C5H12NO
+102.1156985	C5H14N2
+103.026943	C3H5NO3
+103.0381764	C2H5N3O2
+103.0421992	C7H5N
+103.0633285	C4H9NO2
+104.0109586	C3H4O4
+104.022192	C2H4N2O3
+104.0374481	C6H4N2
+104.0473441	C4H8O3
+104.0585775	C3H8N2O2
+104.0626003	C8H8
+104.1069905	C5H14NO
+105.0326971	C5H3N3
+105.0425931	C3H7NO3
+105.06122	C4H11NS
+105.0789786	C4H11NO2
+105.9821571	C3H3ClO2
+106.0088501	C3H6O2S
+106.0266087	C3H6O4
+106.0313169	CH6N4S
+106.0418648	C7H6O
+106.0782503	C8H10
+107.0371138	C6H5NO
+107.0382566	C3H6FNO2
+107.0734993	C7H9N
+107.9410901	C2FeN2
+108.0211294	C6H4O2
+108.0575149	C7H8O
+108.0687483	C6H8N2
+109.0197492	C2H7NO2S
+109.0527639	C6H7NO
+109.0639972	C5H7N3
+109.0658271	C4H12ClN
+109.0891494	C7H11N
+109.963472	C2H6Se
+109.9690055	C3H4Cl2
+110.0367794	C6H6O2
+110.0480128	C5H6N2O
+111.0085296	CH6NO3P
+111.0320284	C5H5NO2
+111.0432618	C4H5N3O
+111.0484274	C6H6FN
+111.0796473	C5H9N3
+111.9830293	CH4O4S
+111.9925452	CH5O4P
+112.0079779	C6H5Cl
+112.016044	C5H4O3
+112.0272774	C4H4N2O2
+112.0524295	C6H8O2
+113.0476785	C5H7NO2
+113.0589119	C4H7N3O
+113.084064	C6H11NO
+113.9953086	C4H2O4
+114.0316941	C5H6O3
+114.0429274	C4H6N2O2
+114.050321	C6H10S
+114.0680796	C6H10O2
+114.079313	C5H10N2O
+114.1044651	C7H14O
+114.1408506	C8H18
+115.026943	C4H5NO3
+115.0633285	C5H9NO2
+116.0109586	C4H4O4
+116.0473441	C5H8O3
+116.0837296	C6H12O2
+116.094963	C5H12N2O
+117.0062076	C3H3NO4
+117.0425931	C4H7NO3
+117.0538265	C3H7N3O2
+117.0578492	C8H7N
+117.0789786	C5H11NO2
+117.9143832	CHCl3
+117.9902232	C3H2O5
+118.0140326	C3H4NO4
+118.0200835	C3H6N2OS
+118.0266087	C4H6O4
+118.0378421	C3H6N2O3
+118.0530982	C7H6N2
+118.0629942	C5H10O3
+118.0742276	C4H10N2O2
+118.0782503	C9H10
+118.1226406	C6H16NO
+119.0218577	C3H5NO4
+119.0404846	C4H9NOS
+119.0582432	C4H9NO3
+119.9881147	C3H4O3S
+120.0058732	C3H4O5
+120.0067416	C4H8S2
+120.0245002	C4H8O2S
+120.0422587	C4H8O4
+120.0435961	C5H4N4
+120.0575149	C8H8O
+120.0687483	C7H8N2
+120.0939004	C9H12
+120.1019051	C5H14NO2
+120.9964883	C3H5O3S-
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+121.0527639	C7H7NO
+121.0738932	C4H11NO3
+121.0891494	C8H11N
+122.0367794	C7H6O2
+122.0480128	C6H6N2O
+122.0579088	C4H10O4
+122.0731649	C8H10O
+122.0843983	C7H10N2
+123.0087062	C3H6ClNO2
+123.0142699	C6H5NS
+123.0320284	C6H5NO2
+123.0432618	C5H5N3O
+123.9505508	CH5AsO2
+123.9830293	C2H4O4S
+123.9925452	C2H5O4P
+124.0016563	C3H8OS2
+124.016044	C6H4O3
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+124.0636629	C6H8N2O
+125.0146638	C2H7NO3S
+125.0241796	C2H8NO3P
+125.0476785	C6H7NO2
+125.0589119	C5H7N3O
+125.0952974	C6H11N3
+125.1204495	C8H15N
+125.9631623	C2H6S3
+125.9718097	CH3O5P
+125.9986794	C2H6O4S
+126.0081952	C2H7O4P
+126.0236279	C7H7Cl
+126.0316941	C6H6O3
+126.0429274	C5H6N2O2
+126.0541608	C4H6N4O
+126.0653942	C3H6N6
+126.0680796	C7H10O2
+126.1044651	C8H14O
+126.9359083	C2HCl2O2-
+127.0188769	C6H6ClN
+127.026943	C5H5NO3
+127.0381764	C4H5N3O2
+127.0494098	C3H5N5O
+127.0633285	C6H9NO2
+127.0745619	C5H9N3O
+127.099714	C7H13NO
+127.1109474	C6H13N3
+127.1360996	C8H17N
+127.9028404	CH2BrCl
+127.9795702	C3H6Cl2O
+128.0028925	C6H5ClO
+128.022192	C4H4N2O3
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