update eval data

eval_data.json

@@ -470,10 +470,10 @@
 {"graph_data":{"edge_attr":[[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[1,0],[1,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0]],"edge_index":[[0,1,1,2,2,3,3,4,4,5,4,6,6,7,7,8,8,9,8,10,5,0,10,3,0,11,1,12,2,13,5,14,6,15,7,16,10,17],[1,0,2,1,3,2,4,3,5,4,6,4,7,6,8,7,9,8,10,8,0,5,3,10,11,0,12,1,13,2,14,5,15,6,16,7,17,10]],"pos":[[2.4352142811,0.6772569418,0.01562999],[2.4153413773,-0.7161868215,-0.0934478119],[1.1975272894,-1.4021703005,-0.1285270303],[-0.0129691446,-0.6948589683,-0.0543546863],[0.0099587413,0.715490818,0.0559988804],[1.2374318838,1.3942315578,0.0903701261],[-1.2026063204,1.4106578827,0.1292628497],[-2.4078190327,0.7091570497,0.0927870423],[-2.39260602,-0.6847496629,-0.016867185],[-3.4794254303,-1.3213931322,-0.0500948206],[-1.207737565,-1.3551108837,-0.0877542049],[3.3811202049,1.2026802301,0.0422786213],[3.3459677696,-1.265863657,-0.1509454548],[1.1986190081,-2.4818239212,-0.2132849544],[1.2699202299,2.4739472866,0.17461963],[-1.2180733681,2.4907035828,0.2142876387],[-3.3468194008,1.2460391521,0.1494063586],[-1.2230443954,-2.3980071545,-0.1693649888]],"solvent_class":1,"x":[[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[7.0,0.0,2.0],[6.0,0.0,2.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0]]},"c_peaks":[[0.608099997],[0.6510499716],[0.5752500296],[0.6386500001],[0.700600028],[0.608799994]],"h_peaks":[[0.7217000127,0.7217000127],[0.7509999871,0.7509999871],[0.75,0.75],[0.7561999559,0.7561999559],[0.7825999856,0.7825999856],[0.6740000248,0.6740000248]],"filename":"35375"}
 {"graph_data":{"edge_attr":[[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[0,0],[0,0],[3,0],[3,0],[3,0],[3,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0]],"edge_index":[[0,1,1,2,2,3,3,4,4,5,5,6,6,7,3,8,8,9,8,10,9,0,7,2,0,11,1,12,4,13,5,14,6,15,9,16,10,17],[1,0,2,1,3,2,4,3,5,4,6,5,7,6,8,3,9,8,10,8,0,9,2,7,11,0,12,1,13,4,14,5,15,6,16,9,17,10]],"pos":[[-2.3536236286,-0.9358865619,-0.2702387273],[-1.169442296,-1.6646859646,-0.3676772416],[0.0647250041,-1.0157672167,-0.2698338926],[0.1216682419,0.3888306916,-0.0707096532],[1.3930741549,0.9897122979,0.020524662],[2.5473184586,0.2113987505,-0.0840757191],[2.4361579418,-1.1639243364,-0.2793097794],[1.211017251,-1.7418006659,-0.3670545518],[-1.0909847021,1.1210244894,0.0270731412],[-2.3135070801,0.4450967908,-0.0745454729],[-1.1353416443,2.504379034,0.2227168679],[-3.3069901466,-1.4427192211,-0.3465908468],[-1.2125564814,-2.736279726,-0.5195795894],[1.521766305,2.0497424603,0.1712151021],[3.5240092278,0.6728645563,-0.0140172299],[3.3256828785,-1.774064064,-0.3613723814],[-3.2419130802,0.9974753857,-0.0008415834],[-0.3210603595,3.0946030617,0.310195297]],"solvent_class":1,"x":[[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[6.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[7.0,0.0,2.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0]]},"c_peaks":[[0.6526499987],[0.5964500308],[0.6487500072],[0.5996000171],[0.7517499924],[0.5419499874]],"h_peaks":[[0.7563999891,0.7563999891],[0.7459999919,0.7459999919],[0.8525999784,0.8525999784],[0.7490000129,0.7490000129],[0.8869000077,0.8869000077],[0.6967999935,0.6967999935]],"filename":"35380"}
 {"graph_data":{"edge_attr":[[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[0,0],[0,0],[1,0],[1,0],[0,0],[0,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[0,0],[0,0],[3,0],[3,0],[3,0],[3,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0]],"edge_index":[[0,1,1,2,2,3,3,4,4,5,3,6,6,7,6,8,8,9,9,10,10,11,11,12,12,13,11,14,5,0,13,8,0,15,1,16,2,17,4,18,5,19,9,20,10,21,12,22,13,23],[1,0,2,1,3,2,4,3,5,4,6,3,7,6,8,6,9,8,10,9,11,10,12,11,13,12,14,11,0,5,8,13,15,0,16,1,17,2,18,4,19,5,20,9,21,10,22,12,23,13]],"pos":[[3.8193938732,0.526622951,0.3167639971],[3.6780645847,-0.0531752743,-0.9461326003],[2.4399704933,-0.5629332066,-1.3495619297],[1.3257991076,-0.4865820706,-0.4944553077],[1.4839551449,0.0848419145,0.782333672],[2.7241368294,0.5928456783,1.1810498238],[0.0215387288,-1.0468447208,-0.9245755076],[0.0133270398,-2.0487828255,-1.6911160946],[-1.2734171152,-0.4718174934,-0.486025393],[-1.4160306454,0.9114250541,-0.2690040171],[-2.6472730637,1.4423013926,0.1271105409],[-3.75075984,0.6020520329,0.3003407419],[-3.6238586903,-0.7709629536,0.0711097941],[-2.3942680359,-1.3057277203,-0.3254310787],[-5.4317240715,1.330183506,0.8403362036],[4.7787871361,0.9194947481,0.6277035475],[4.5286626816,-0.1085534915,-1.6131782532],[2.3495237827,-1.0065203905,-2.3334987164],[0.6545173526,0.125063464,1.4770107269],[2.83735466,1.0326573849,2.1635308266],[-0.5810310245,1.5838304758,-0.4200215638],[-2.7439405918,2.5075492859,0.2932113707],[-4.4771842957,-1.4245080948,0.1992308795],[-2.3155443668,-2.37245965,-0.4956570268]],"solvent_class":0,"x":[[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[7.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[34.0,0.0,3.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0]]},"c_peaks":[[0.6418499947],[0.6418499947],[0.6494500041],[0.6494500041],[0.6418499947],[0.6494500041],[0.6630499959],[0.6630499959],[0.6494500041]],"h_peaks":[[0.7487999797,0.7487999797],[0.7487999797,0.7487999797],[0.7771999836,0.7771999836],[0.7771999836,0.7771999836],[0.7487999797,0.7487999797],[0.7771999836,0.7771999836],[0.7599999905,0.7599999905],[0.7599999905,0.7599999905],[0.7771999836,0.7771999836]],"filename":"35543"}
-{"graph_data":{"edge_attr":[[0,0],[0,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[3,0],[3,0],[1,0],[1,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0]],"edge_index":[[0,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,10,13,13,14,13,15,15,16,4,17,17,18,17,19,19,1,7,3,15,8,0,20,0,21,6,22,8,23,10,24,11,25,11,26,12,27,13,28,14,29,15,30,16,31,19,32],[1,0,2,1,3,2,4,3,5,4,6,5,7,6,8,7,9,8,10,9,11,10,12,11,13,10,14,13,15,13,16,15,17,4,18,17,19,17,1,19,3,7,8,15,20,0,21,0,22,6,23,8,24,10,25,11,26,11,27,12,28,13,29,14,30,15,31,16,32,19]],"pos":null,"solvent_class":7,"x":[[6.0,0.0,2.0],[5.0,0.0,2.0],[6.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[6.0,0.0,2.0],[5.0,0.0,2.0],[6.0,0.0,2.0],[5.0,2.0,3.0],[7.0,0.0,3.0],[5.0,2.0,3.0],[5.0,0.0,3.0],[7.0,0.0,3.0],[5.0,1.0,3.0],[7.0,0.0,3.0],[5.0,1.0,3.0],[7.0,0.0,3.0],[5.0,0.0,2.0],[7.0,0.0,2.0],[6.0,0.0,2.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0]]},"c_peaks":[[0.7031300068],[0.4519850016],[0.4406299889],[0.3211649954],[0.3664000034],[0.3664000034]],"h_peaks":[[0.7980999947,0.7980999947],[0.5885000229,0.5885000229],[0.4217000008,0.4217000008],[0.3860999942,0.3820999861],[0.4392000139,0.4392000139],[0.4392000139,0.4392000139]],"filename":"HMDB0000133"}
-{"graph_data":{"edge_attr":[[0,2],[0,2],[0,2],[0,2],[1,0],[1,0],[0,2],[0,2],[1,0],[1,0],[0,1],[0,1],[0,2],[0,2],[1,0],[1,0],[0,2],[0,2],[1,0],[1,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[1,0],[1,0],[0,1],[0,1],[1,0],[1,0],[0,1],[0,1],[1,0],[1,0],[0,2],[0,2],[0,1],[0,1],[1,0],[1,0],[0,1],[0,1],[1,0],[1,0],[0,2],[0,2],[0,1],[0,1],[1,0],[1,0],[0,1],[0,1],[1,0],[1,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0]],"edge_index":[[0,1,1,2,2,3,3,4,4,5,5,6,5,7,7,8,8,9,9,10,10,11,10,12,12,13,13,14,14,15,15,16,15,17,1,18,18,19,19,20,20,21,21,22,22,23,22,24,24,25,25,26,26,27,27,28,27,29,29,30,30,31,31,32,32,33,32,34,34,35,35,36,36,37,37,38,37,39,15,9,37,31,0,40,0,41,0,42,2,43,3,44,4,45,6,46,6,47,6,48,7,49,8,50,11,51,11,52,11,53,12,54,12,55,13,56,13,57,14,58,14,59,16,60,16,61,16,62,17,63,17,64,17,65,18,66,19,67,20,68,21,69,23,70,23,71,23,72,24,73,25,74,26,75,28,76,28,77,28,78,29,79,30,80,33,81,33,82,33,83,34,84,34,85,35,86,35,87,36,88,36,89,38,90,38,91,38,92,39,93,39,94,39,95],[1,0,2,1,3,2,4,3,5,4,6,5,7,5,8,7,9,8,10,9,11,10,12,10,13,12,14,13,15,14,16,15,17,15,18,1,19,18,20,19,21,20,22,21,23,22,24,22,25,24,26,25,27,26,28,27,29,27,30,29,31,30,32,31,33,32,34,32,35,34,36,35,37,36,38,37,39,37,9,15,31,37,40,0,41,0,42,0,43,2,44,3,45,4,46,6,47,6,48,6,49,7,50,8,51,11,52,11,53,11,54,12,55,12,56,13,57,13,58,14,59,14,60,16,61,16,62,16,63,17,64,17,65,17,66,18,67,19,68,20,69,21,70,23,71,23,72,23,73,24,74,25,75,26,76,28,77,28,78,28,79,29,80,30,81,33,82,33,83,33,84,34,85,34,86,35,87,35,88,36,89,36,90,38,91,38,92,38,93,39,94,39,95,39]],"pos":null,"solvent_class":0,"x":[[5.0,0.0,3.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,3.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,3.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,3.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0]]},"c_peaks":[[0.0641300008],[0.6863399744],[0.6334050298],[0.6889650226],[0.0641300008],[0.6861799955],[0.6501250267],[0.1658850014],[0.1658850014],[0.1088799983],[0.1980949938],[0.1980949938],[0.1980949938],[0.6863399744],[0.6501250267],[0.6501250267],[0.6889650226],[0.0641300008],[0.6861799955],[0.625214994],[0.6861799955],[0.0641300008],[0.6543849707],[0.6622499824],[0.1658850014],[0.1658850014],[0.0963400006],[0.1980949938],[0.1450800002],[0.1450800002]],"h_peaks":[[0.1974000037,0.1974000037],[0.6366000175,0.6366000175],[0.6151000261,0.6151000261],[0.6146000028,0.6146000028],[0.1974000037,0.1974000037],[0.6341000199,0.6341000199],[0.6625999808,0.6625999808],[0.2019000053,0.2019000053],[0.2019000053,0.2019000053],[0.1715999991,0.1715999991],[0.1466999948,0.1466999948],[0.1466999948,0.1466999948],[0.1466999948,0.1466999948],[0.6366000175,0.6366000175],[0.6625999808,0.6625999808],[0.6625999808,0.6625999808],[0.6146000028,0.6146000028],[0.1974000037,0.1974000037],[0.6341000199,0.6341000199],[0.6646999717,0.6646999717],[0.6341000199,0.6341000199],[0.1974000037,0.1974000037],[0.6150000095,0.6150000095],[0.6248000264,0.6248000264],[0.2019000053,0.2019000053],[0.2019000053,0.2019000053],[0.1618999988,0.1618999988],[0.1466999948,0.1466999948],[0.1030000001,0.1030000001],[0.1030000001,0.1030000001]],"filename":"HMDB0000561"}
-{"graph_data":{"edge_attr":[[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[1,0],[1,0],[0,0],[0,0],[1,0],[1,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0]],"edge_index":[[0,1,1,2,2,3,3,4,3,5,5,6,5,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,15,17,17,18,18,19,19,20,5,0,19,9,10,0,19,13,0,21,1,22,1,23,2,24,2,25,3,26,4,27,6,28,6,29,6,30,7,31,7,32,8,33,8,34,9,35,10,36,11,37,11,38,12,39,12,40,14,41,17,42,17,43,18,44,18,45,20,46,20,47,20,48],[1,0,2,1,3,2,4,3,5,3,6,5,7,5,8,7,9,8,10,9,11,10,12,11,13,12,14,13,15,14,16,15,17,15,18,17,19,18,20,19,0,5,9,19,0,10,13,19,21,0,22,1,23,1,24,2,25,2,26,3,27,4,28,6,29,6,30,6,31,7,32,7,33,8,34,8,35,9,36,10,37,11,38,11,39,12,40,12,41,14,42,17,43,17,44,18,45,18,46,20,47,20,48,20]],"pos":null,"solvent_class":0,"x":[[5.0,2.0,3.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,1.0,3.0],[7.0,0.0,3.0],[5.0,1.0,3.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,1.0,3.0],[5.0,1.0,3.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[7.0,0.0,2.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,2.0,3.0],[5.0,0.0,3.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0]]},"c_peaks":[[0.2413900048],[0.1224550009],[0.1616100073],[0.3985500038],[0.0841749981],[0.1792100072],[0.1028200015],[0.2677850127],[0.1554500014],[0.1616100073],[0.1643950045],[0.6192100048],[0.1783300042],[0.170114994],[0.0877000019]],"h_peaks":[[0.1416999996,0.1416999996],[0.1798000038,0.1221000031],[0.1888000071,0.1492999941],[0.3765999973,0.3765999973],[0.0722000003,0.0722000003],[0.1546999961,0.1546999961],[0.1659000069,0.1480000019],[0.0979000032,0.0979000032],[0.1555999964,0.1555999964],[0.2199999988,0.110299997],[0.2405000031,0.2275000066],[0.5734999776,0.5734999776],[0.2057999969,0.1728000045],[0.2356999964,0.2419999987],[0.119599998,0.119599998]],"filename":"HMDB0000628"}
-{"graph_data":{"edge_attr":[[0,0],[0,0],[0,0],[0,0],[1,0],[1,0],[0,0],[0,0],[0,0],[0,0],[1,0],[1,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[1,0],[1,0],[0,0],[0,0],[1,0],[1,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0]],"edge_index":[[0,1,1,2,2,3,3,4,4,5,4,6,3,7,7,8,7,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,17,19,19,20,20,21,21,22,7,0,21,11,12,0,21,15,0,23,1,24,1,25,2,26,5,27,5,28,5,29,8,30,8,31,8,32,9,33,9,34,10,35,10,36,11,37,12,38,13,39,13,40,14,41,14,42,16,43,19,44,19,45,20,46,20,47,22,48,22,49,22,50],[1,0,2,1,3,2,4,3,5,4,6,4,7,3,8,7,9,7,10,9,11,10,12,11,13,12,14,13,15,14,16,15,17,16,18,17,19,17,20,19,21,20,22,21,0,7,11,21,0,12,15,21,23,0,24,1,25,1,26,2,27,5,28,5,29,5,30,8,31,8,32,8,33,9,34,9,35,10,36,10,37,11,38,12,39,13,40,13,41,14,42,14,43,16,44,19,45,19,46,20,47,20,48,22,49,22,50,22]],"pos":null,"solvent_class":0,"x":[[5.0,2.0,3.0],[5.0,0.0,3.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,3.0],[7.0,0.0,2.0],[5.0,1.0,3.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,1.0,3.0],[5.0,1.0,3.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[7.0,0.0,2.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,2.0,3.0],[5.0,0.0,3.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0]]},"c_peaks":[[0.2772800028],[0.1598500013],[0.7205150127],[0.1358799934],[0.0789749995],[0.1689900011],[0.1032899991],[0.2703849971],[0.1717499942],[0.158645004],[0.163135007],[0.6198850274],[0.1703699976],[0.177094996],[0.0855299979]],"h_peaks":[[0.1428000033,0.1428000033],[0.233099997,0.2090000063],[0.6707000136,0.6707000136],[0.2267999947,0.2267999947],[0.0944000036,0.0944000036],[0.2355999947,0.1764000058],[0.1617999971,0.1542000026],[0.1001000032,0.1001000032],[0.1336999983,0.1336999983],[0.1875,0.1115000024],[0.2434999943,0.2308000028],[0.5738000274,0.5738000274],[0.2423000038,0.2423000038],[0.2032999992,0.1697999984],[0.1218999997,0.1218999997]],"filename":"HMDB0000995"}
-{"graph_data":{"edge_attr":[[0,0],[0,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[1,0],[1,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[1,0],[1,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[1,0],[1,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[3,0],[3,0],[1,0],[1,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0]],"edge_index":[[0,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,13,15,13,16,16,17,17,18,17,19,17,20,20,21,21,22,21,23,21,24,10,25,25,26,25,27,27,28,4,29,29,30,29,31,31,1,7,3,27,8,0,32,0,33,6,34,8,35,10,36,11,37,11,38,14,39,18,40,22,41,23,42,25,43,26,44,27,45,28,46,31,47],[1,0,2,1,3,2,4,3,5,4,6,5,7,6,8,7,9,8,10,9,11,10,12,11,13,12,14,13,15,13,16,13,17,16,18,17,19,17,20,17,21,20,22,21,23,21,24,21,25,10,26,25,27,25,28,27,29,4,30,29,31,29,1,31,3,7,8,27,32,0,33,0,34,6,35,8,36,10,37,11,38,11,39,14,40,18,41,22,42,23,43,25,44,26,45,27,46,28,47,31]],"pos":null,"solvent_class":7,"x":[[6.0,0.0,2.0],[5.0,0.0,2.0],[6.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[6.0,0.0,2.0],[5.0,0.0,2.0],[6.0,0.0,2.0],[5.0,2.0,3.0],[7.0,0.0,3.0],[5.0,2.0,3.0],[5.0,0.0,3.0],[7.0,0.0,3.0],[14.0,0.0,3.0],[7.0,0.0,3.0],[7.0,0.0,2.0],[7.0,0.0,3.0],[14.0,0.0,3.0],[7.0,0.0,3.0],[7.0,0.0,2.0],[7.0,0.0,3.0],[14.0,0.0,3.0],[7.0,0.0,3.0],[7.0,0.0,3.0],[7.0,0.0,2.0],[5.0,1.0,3.0],[7.0,0.0,3.0],[5.0,1.0,3.0],[7.0,0.0,3.0],[5.0,0.0,2.0],[7.0,0.0,2.0],[6.0,0.0,2.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0]]},"c_peaks":[[0.7021449804],[0.4465200007],[0.4332450032],[0.3386000097],[0.3651550114],[0.3817749918]],"h_peaks":[[0.8130000234,0.8130000234],[0.5922999978,0.5922999978],[0.4347000122,0.4347000122],[0.4246999919,0.4199999869],[0.4587000012,0.4587000012],[0.478700012,0.478700012]],"filename":"HMDB0001273"}
+{"graph_data":{"edge_attr":[[0,0],[0,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[3,0],[3,0],[1,0],[1,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0]],"edge_index":[[0,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,10,13,13,14,13,15,15,16,4,17,17,18,17,19,19,1,7,3,15,8,0,20,0,21,6,22,8,23,10,24,11,25,11,26,12,27,13,28,14,29,15,30,16,31,19,32],[1,0,2,1,3,2,4,3,5,4,6,5,7,6,8,7,9,8,10,9,11,10,12,11,13,10,14,13,15,13,16,15,17,4,18,17,19,17,1,19,3,7,8,15,20,0,21,0,22,6,23,8,24,10,25,11,26,11,27,12,28,13,29,14,30,15,31,16,32,19]],"pos":[[4.1637649536,-1.842487216,-1.5532163382],[3.5808768272,-0.8212756515,-0.7440547347],[2.2269358635,-0.6241303682,-0.7777962089],[1.7047600746,0.3546385467,-0.0007807157],[2.463599205,1.1274063587,0.8063535094],[1.6947094202,1.9914197922,1.4958182573],[0.4410003722,1.6931439638,1.0545969009],[0.4184069335,0.7004989982,0.1261954457],[-0.7482882142,0.0599474236,-0.482724607],[-1.7796473503,1.0060925484,-0.6706483364],[-2.9977655411,0.4239245653,-0.24966079],[-3.5640342236,1.2272795439,0.9311413765],[-3.814347744,2.5523812771,0.5465337038],[-2.7491419315,-1.0409271717,0.1336320192],[-3.118129015,-1.9123520851,-0.911624372],[-1.2624225616,-1.0688868761,0.3984998167],[-0.675894022,-2.2943325043,0.0437830165],[3.8366611004,0.9376172423,0.8539284468],[4.5668697357,1.641813755,1.6010928154],[4.3760266304,-0.042452842,0.0659113005],[5.1943383217,-2.0093817711,-1.5414026976],[3.5624482632,-2.4353477955,-2.1673312187],[-0.4471382499,2.189763546,1.422780633],[-0.4667549133,-0.3381716013,-1.4839507341],[-3.7301592827,0.4792361557,-1.0855221748],[-4.5243005753,0.7737201452,1.2573655844],[-2.86211133,1.197055459,1.7964704037],[-2.9478201866,3.0340840816,0.5984113216],[-3.3076183796,-1.3403866291,1.048152566],[-2.6356256008,-1.6349183321,-1.7345128059],[-1.0682214499,-0.8375304341,1.4731508493],[-0.9396204948,-2.9440581799,0.7463589907],[5.4086437225,-0.2033837885,0.0844761282]],"solvent_class":7,"x":[[6.0,0.0,2.0],[5.0,0.0,2.0],[6.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[6.0,0.0,2.0],[5.0,0.0,2.0],[6.0,0.0,2.0],[5.0,2.0,3.0],[7.0,0.0,3.0],[5.0,2.0,3.0],[5.0,0.0,3.0],[7.0,0.0,3.0],[5.0,1.0,3.0],[7.0,0.0,3.0],[5.0,1.0,3.0],[7.0,0.0,3.0],[5.0,0.0,2.0],[7.0,0.0,2.0],[6.0,0.0,2.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0]]},"c_peaks":[[0.7031300068],[0.4519850016],[0.4406299889],[0.3211649954],[0.3664000034],[0.3664000034]],"h_peaks":[[0.7980999947,0.7980999947],[0.5885000229,0.5885000229],[0.4217000008,0.4217000008],[0.3860999942,0.3820999861],[0.4392000139,0.4392000139],[0.4392000139,0.4392000139]],"filename":"HMDB0000133"}
+{"graph_data":{"edge_attr":[[0,2],[0,2],[0,2],[0,2],[1,0],[1,0],[0,2],[0,2],[1,0],[1,0],[0,1],[0,1],[0,2],[0,2],[1,0],[1,0],[0,2],[0,2],[1,0],[1,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[1,0],[1,0],[0,1],[0,1],[1,0],[1,0],[0,1],[0,1],[1,0],[1,0],[0,2],[0,2],[0,1],[0,1],[1,0],[1,0],[0,1],[0,1],[1,0],[1,0],[0,2],[0,2],[0,1],[0,1],[1,0],[1,0],[0,1],[0,1],[1,0],[1,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0]],"edge_index":[[0,1,1,2,2,3,3,4,4,5,5,6,5,7,7,8,8,9,9,10,10,11,10,12,12,13,13,14,14,15,15,16,15,17,1,18,18,19,19,20,20,21,21,22,22,23,22,24,24,25,25,26,26,27,27,28,27,29,29,30,30,31,31,32,32,33,32,34,34,35,35,36,36,37,37,38,37,39,15,9,37,31,0,40,0,41,0,42,2,43,3,44,4,45,6,46,6,47,6,48,7,49,8,50,11,51,11,52,11,53,12,54,12,55,13,56,13,57,14,58,14,59,16,60,16,61,16,62,17,63,17,64,17,65,18,66,19,67,20,68,21,69,23,70,23,71,23,72,24,73,25,74,26,75,28,76,28,77,28,78,29,79,30,80,33,81,33,82,33,83,34,84,34,85,35,86,35,87,36,88,36,89,38,90,38,91,38,92,39,93,39,94,39,95],[1,0,2,1,3,2,4,3,5,4,6,5,7,5,8,7,9,8,10,9,11,10,12,10,13,12,14,13,15,14,16,15,17,15,18,1,19,18,20,19,21,20,22,21,23,22,24,22,25,24,26,25,27,26,28,27,29,27,30,29,31,30,32,31,33,32,34,32,35,34,36,35,37,36,38,37,39,37,9,15,31,37,40,0,41,0,42,0,43,2,44,3,45,4,46,6,47,6,48,6,49,7,50,8,51,11,52,11,53,11,54,12,55,12,56,13,57,13,58,14,59,14,60,16,61,16,62,16,63,17,64,17,65,17,66,18,67,19,68,20,69,21,70,23,71,23,72,23,73,24,74,25,75,26,76,28,77,28,78,28,79,29,80,30,81,33,82,33,83,33,84,34,85,34,86,35,87,35,88,36,89,36,90,38,91,38,92,38,93,39,94,39,95,39]],"pos":[[-2.3158843517,2.4127001762,1.4785680771],[-2.7484822273,1.3239177465,0.5236214399],[-4.1740865707,1.1860860586,0.1326359361],[-5.0490231514,2.1982624531,0.1712102145],[-6.4650206566,1.9792473316,-0.1907506734],[-7.427822113,2.9109249115,-0.0616446771],[-7.124777317,4.3151254654,0.4032892883],[-8.8224611282,2.5037782192,-0.3444079161],[-9.8496894836,2.9098222256,0.40490973],[-11.2327337265,2.4159018993,0.1811768562],[-12.1531944275,3.2613055706,-0.3575983047],[-11.7741222382,4.6716394424,-0.7414402962],[-13.6189165115,2.8967134953,-0.479632467],[-13.8967485428,1.3998156786,-0.3762935996],[-13.1084890366,0.803219378,0.7843527794],[-11.5808382034,0.9650370479,0.5675944686],[-11.1076002121,-0.0026280561,-0.5443390608],[-10.8815956116,0.5740455985,1.8907060623],[-1.8665752411,0.4445391893,0.0110514155],[-0.4090148211,0.4965983629,0.2531044781],[0.3903230131,-0.4843568206,-0.167786777],[1.8512974977,-0.4172910154,0.054334309],[2.7327980995,-1.3203566074,-0.4143254757],[2.2919564247,-2.4844396114,-1.2701852322],[4.1660027504,-1.1341570616,-0.073108159],[5.0472869873,-2.1395885944,-0.0160522889],[6.4720311165,-1.8730262518,0.2786106765],[7.428355217,-2.8196556568,0.2954743505],[7.1081662178,-4.2826013565,0.0899521336],[8.8334054947,-2.3823168278,0.4602535069],[9.8349733353,-2.9396624565,-0.2279946208],[11.2310009003,-2.4271275997,-0.1789517254],[12.2053833008,-3.2286207676,0.3357976675],[11.8676137924,-4.5848731995,0.9145803452],[13.6791296005,-2.890194416,0.2283799201],[13.957277298,-1.4195450544,-0.0627623796],[13.0345087051,-0.9253929853,-1.1687278748],[11.5441503525,-1.0275088549,-0.7449927926],[10.6886930466,-0.7461023927,-2.0057320595],[11.2376785278,0.0536790788,0.3204722106],[-3.1707606316,2.8071427345,2.0623245239],[-1.8469263315,3.2423024178,0.9121237993],[-1.6005768776,2.018512249,2.2291271687],[-4.5118246078,0.2189827114,-0.2277522981],[-4.7223024368,3.1814727783,0.4763615131],[-6.7476181984,0.9844698906,-0.5173885226],[-8.0012140274,4.9826841354,0.2680274248],[-6.8409647942,4.3070354462,1.4765994549],[-6.3025794029,4.749165535,-0.2018259019],[-8.9968576431,1.7961031199,-1.1428408623],[-9.6920175552,3.6070008278,1.2197170258],[-11.3957633972,5.2192587852,0.1472651213],[-10.9916772842,4.6504569054,-1.5305178165],[-12.6482229233,5.2293477058,-1.1392821074],[-14.01146698,3.2589230537,-1.4543850422],[-14.1712665558,3.422426939,0.3282740116],[-14.9843301773,1.2380264997,-0.2022052258],[-13.6363830566,0.8958158493,-1.3322031498],[-13.421585083,1.3180799484,1.7234424353],[-13.3832798004,-0.2678547502,0.9007042646],[-11.3933086395,0.3734906614,-1.5498435497],[-11.5468082428,-1.0143867731,-0.4057911932],[-10.0061607361,-0.1306442022,-0.5254896879],[-11.1668872833,1.276366353,2.70302248],[-11.1665534973,-0.4552321732,2.1970512867],[-9.7786407471,0.5962706208,1.7856345177],[-2.2316977978,-0.3419604003,-0.6399462223],[0.0274934415,1.3508548737,0.7606381178],[-0.0489970148,-1.3397753239,-0.6687911749],[2.223692894,0.4102784395,0.6454079151],[1.825291872,-3.2623682022,-0.629555881],[3.1432142258,-2.9267082214,-1.8272848129],[1.5642921925,-2.1495056152,-2.0429310799],[4.5021419525,-0.1312974393,0.1691504717],[4.7174153328,-3.1520905495,-0.199172169],[6.7668623924,-0.8383920789,0.4224141836],[6.2607069016,-4.5917429924,0.7404154539],[7.9700284004,-4.9218392372,0.3750437498],[6.8559236526,-4.4753336906,-0.9763759375],[9.031129837,-1.5384831429,1.1059168577],[9.6385850906,-3.7849414349,-0.8793047667],[11.4199304581,-5.2313790321,0.1305384785],[12.7737369537,-5.0965952873,1.3017585278],[11.1512489319,-4.4712109566,1.7570545673],[14.109044075,-3.4994301796,-0.5947999954],[14.2025957108,-3.1720027924,1.1667760611],[13.8207044601,-0.816042304,0.8615478277],[15.0145483017,-1.3033161163,-0.3875010014],[13.299243927,0.1243586615,-1.4234546423],[13.2202749252,-1.5365053415,-2.082865715],[10.9659366608,0.2289789617,-2.4632403851],[10.8405208588,-1.542529583,-2.7665755749],[9.6052713394,-0.7063024044,-1.7607700825],[11.6094942093,-0.2488225698,1.3204631805],[11.7116298676,1.0204234123,0.0497264825],[10.150759697,0.2455503792,0.4012048841]],"solvent_class":0,"x":[[5.0,0.0,3.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,3.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,3.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,3.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0]]},"c_peaks":[[0.0641300008],[0.6863399744],[0.6334050298],[0.6889650226],[0.0641300008],[0.6861799955],[0.6501250267],[0.1658850014],[0.1658850014],[0.1088799983],[0.1980949938],[0.1980949938],[0.1980949938],[0.6863399744],[0.6501250267],[0.6501250267],[0.6889650226],[0.0641300008],[0.6861799955],[0.625214994],[0.6861799955],[0.0641300008],[0.6543849707],[0.6622499824],[0.1658850014],[0.1658850014],[0.0963400006],[0.1980949938],[0.1450800002],[0.1450800002]],"h_peaks":[[0.1974000037,0.1974000037],[0.6366000175,0.6366000175],[0.6151000261,0.6151000261],[0.6146000028,0.6146000028],[0.1974000037,0.1974000037],[0.6341000199,0.6341000199],[0.6625999808,0.6625999808],[0.2019000053,0.2019000053],[0.2019000053,0.2019000053],[0.1715999991,0.1715999991],[0.1466999948,0.1466999948],[0.1466999948,0.1466999948],[0.1466999948,0.1466999948],[0.6366000175,0.6366000175],[0.6625999808,0.6625999808],[0.6625999808,0.6625999808],[0.6146000028,0.6146000028],[0.1974000037,0.1974000037],[0.6341000199,0.6341000199],[0.6646999717,0.6646999717],[0.6341000199,0.6341000199],[0.1974000037,0.1974000037],[0.6150000095,0.6150000095],[0.6248000264,0.6248000264],[0.2019000053,0.2019000053],[0.2019000053,0.2019000053],[0.1618999988,0.1618999988],[0.1466999948,0.1466999948],[0.1030000001,0.1030000001],[0.1030000001,0.1030000001]],"filename":"HMDB0000561"}
+{"graph_data":{"edge_attr":[[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[1,0],[1,0],[0,0],[0,0],[1,0],[1,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0]],"edge_index":[[0,1,1,2,2,3,3,4,3,5,5,6,5,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,15,17,17,18,18,19,19,20,5,0,19,9,10,0,19,13,0,21,1,22,1,23,2,24,2,25,3,26,4,27,6,28,6,29,6,30,7,31,7,32,8,33,8,34,9,35,10,36,11,37,11,38,12,39,12,40,14,41,17,42,17,43,18,44,18,45,20,46,20,47,20,48],[1,0,2,1,3,2,4,3,5,3,6,5,7,5,8,7,9,8,10,9,11,10,12,11,13,12,14,13,15,14,16,15,17,15,18,17,19,18,20,19,0,5,9,19,0,10,13,19,21,0,22,1,23,1,24,2,25,2,26,3,27,4,28,6,29,6,30,6,31,7,32,7,33,8,34,8,35,9,36,10,37,11,38,11,39,12,40,12,41,14,42,17,43,17,44,18,45,18,46,20,47,20,48,20]],"pos":[[-1.7451889515,0.7989708781,0.3014531434],[-2.7726993561,1.2716712952,1.3206117153],[-4.1200795174,1.1271950006,0.5924608111],[-3.8525586128,0.3397050202,-0.7100027204],[-3.8436062336,1.2338987589,-1.7957093716],[-2.4621601105,-0.2999022305,-0.4904151261],[-2.6721789837,-1.6268219948,0.3059385121],[-1.6339941025,-0.5815851688,-1.7666746378],[-0.1859363765,-0.9984920025,-1.4156593084],[0.5298684239,0.0035696169,-0.451032877],[-0.3504303098,0.358212769,0.7957571149],[0.3213175237,1.4824062586,1.6020883322],[1.700741291,1.0517004728,2.0912899971],[2.5668284893,0.5909919739,0.942273438],[3.8690042496,0.9318410754,0.9453043938],[4.8126497269,0.4186616838,-0.0559912249],[6.0148186684,0.7933709621,-0.0285432972],[4.3749418259,-0.5941463113,-1.0632306337],[2.8781011105,-0.4517296255,-1.3524568081],[1.9983215332,-0.4264388084,-0.0596880503],[2.0287787914,-1.8259880543,0.6071282029],[-1.5799157619,1.6708437204,-0.378989011],[-2.5902285576,2.3285253048,1.6140136719],[-2.7473201752,0.6317455769,2.2295863628],[-4.5538878441,2.1276164055,0.3727793097],[-4.8366894722,0.572078824,1.2365928888],[-4.6502995491,-0.4277290702,-0.8580500484],[-4.0509467125,0.7016739249,-2.6077480316],[-3.2234504223,-2.3583099842,-0.3230360448],[-1.7259747982,-2.1106071472,0.6116560698],[-3.2694718838,-1.466042161,1.227214694],[-2.117410183,-1.3834674358,-2.3660714626],[-1.5829106569,0.3255445957,-2.4077382088],[-0.1943253577,-2.0202608109,-0.990245223],[0.3717193902,-1.058562398,-2.3727083206],[0.6262028217,0.9500887394,-1.0328940153],[-0.4599375427,-0.5152081251,1.4681274891],[0.4189916849,2.3999516964,0.9798872471],[-0.297878176,1.7346923351,2.4897589684],[1.5958380699,0.2202210426,2.8212287426],[2.1599552631,1.9113724232,2.6277561188],[4.2548351288,1.6022725105,1.7045791149],[4.9426989555,-0.4511662424,-2.0082418919],[4.5999212265,-1.6120886803,-0.6812618375],[2.7295992374,0.4900286794,-1.9267338514],[2.5824930668,-1.2926286459,-2.0148839951],[1.8181027174,-2.6302623749,-0.1277947277],[1.2945808172,-1.9052870274,1.4327812195],[3.0291688442,-2.032127142,1.0434113741]],"solvent_class":0,"x":[[5.0,2.0,3.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,1.0,3.0],[7.0,0.0,3.0],[5.0,1.0,3.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,1.0,3.0],[5.0,1.0,3.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[7.0,0.0,2.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,2.0,3.0],[5.0,0.0,3.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0]]},"c_peaks":[[0.2413900048],[0.1224550009],[0.1616100073],[0.3985500038],[0.0841749981],[0.1792100072],[0.1028200015],[0.2677850127],[0.1554500014],[0.1616100073],[0.1643950045],[0.6192100048],[0.1783300042],[0.170114994],[0.0877000019]],"h_peaks":[[0.1416999996,0.1416999996],[0.1798000038,0.1221000031],[0.1888000071,0.1492999941],[0.3765999973,0.3765999973],[0.0722000003,0.0722000003],[0.1546999961,0.1546999961],[0.1659000069,0.1480000019],[0.0979000032,0.0979000032],[0.1555999964,0.1555999964],[0.2199999988,0.110299997],[0.2405000031,0.2275000066],[0.5734999776,0.5734999776],[0.2057999969,0.1728000045],[0.2356999964,0.2419999987],[0.119599998,0.119599998]],"filename":"HMDB0000628"}
+{"graph_data":{"edge_attr":[[0,0],[0,0],[0,0],[0,0],[1,0],[1,0],[0,0],[0,0],[0,0],[0,0],[1,0],[1,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[1,0],[1,0],[0,0],[0,0],[1,0],[1,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0]],"edge_index":[[0,1,1,2,2,3,3,4,4,5,4,6,3,7,7,8,7,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,17,19,19,20,20,21,21,22,7,0,21,11,12,0,21,15,0,23,1,24,1,25,2,26,5,27,5,28,5,29,8,30,8,31,8,32,9,33,9,34,10,35,10,36,11,37,12,38,13,39,13,40,14,41,14,42,16,43,19,44,19,45,20,46,20,47,22,48,22,49,22,50],[1,0,2,1,3,2,4,3,5,4,6,4,7,3,8,7,9,7,10,9,11,10,12,11,13,12,14,13,15,14,16,15,17,16,18,17,19,17,20,19,21,20,22,21,0,7,11,21,0,12,15,21,23,0,24,1,25,1,26,2,27,5,28,5,29,5,30,8,31,8,32,8,33,9,34,9,35,10,36,10,37,11,38,12,39,13,40,13,41,14,42,14,43,16,44,19,45,19,46,20,47,20,48,22,49,22,50,22]],"pos":[[1.3073165417,1.046179533,0.4958290756],[2.2779390812,2.2202882767,0.4609738886],[3.5647702217,1.5137193203,0.7550502419],[3.469076395,0.1942466199,0.5528755188],[4.594332695,-0.7560954094,0.7159950137],[5.8880162239,-0.3334720433,1.3422009945],[4.4761443138,-1.9417682886,0.3074872792],[2.1269218922,-0.1352189481,-0.04674647],[2.3096184731,-0.1449851543,-1.5929976702],[1.4286397696,-1.4253588915,0.4314025939],[-0.0411432795,-1.4751862288,-0.0679990947],[-0.8649285436,-0.1707837284,0.2185394764],[-0.0826735198,1.1365305185,-0.1536711305],[-0.8509441018,2.3643474579,0.3585298061],[-2.2372140884,2.437305212,-0.2768003047],[-3.0076508522,1.1537183523,-0.0625588372],[-4.3247494698,1.2349108458,0.2028729767],[-5.1780338287,0.0429317839,0.2941195965],[-6.3990836143,0.1713872999,0.5750164986],[-4.6260795593,-1.3122349977,-0.0085919909],[-3.1247816086,-1.3594862223,0.288590014],[-2.3272714615,-0.189468503,-0.3743745983],[-2.3224484921,-0.3808295727,-1.9131749868],[1.124229908,0.8760772347,1.5881441832],[2.3118953705,2.6980750561,-0.5413306355],[2.0452802181,2.9693899155,1.2480808496],[4.4624710083,2.0216124058,1.0819996595],[6.5519046783,-1.2108892202,1.4950631857],[6.404132843,0.3925825655,0.6799423695],[5.6940879822,0.1373034865,2.3287882805],[2.9920146465,-0.971049428,-1.8864213228],[2.7555339336,0.805346787,-1.9555475712],[1.3621162176,-0.2958725989,-2.1437444687],[1.9638581276,-2.3211667538,0.0512583405],[1.4410856962,-1.4776598215,1.5427258015],[-0.0418201797,-1.707865119,-1.1500393152],[-0.5241956711,-2.3360304832,0.438913554],[-0.9828954339,-0.146973297,1.3273983002],[0.0295759384,1.2448362112,-1.2501235008],[-0.9527876377,2.3242702484,1.4660471678],[-0.2962844372,3.2918756008,0.0985561311],[-2.1382262707,2.6206040382,-1.368501544],[-2.7710902691,3.3094668388,0.1613108218],[-4.7911534309,2.2015588284,0.354190439],[-5.1436161995,-2.0742003918,0.6138094664],[-4.8172159195,-1.5563509464,-1.0746923685],[-2.7421016693,-2.3429503441,-0.0580893606],[-2.9945616722,-1.3246712685,1.3934153318],[-2.025714159,-1.4124480486,-2.1937403679],[-3.3349468708,-0.204027757,-2.3340790272],[-1.6373512745,0.3294816613,-2.4159023762]],"solvent_class":0,"x":[[5.0,2.0,3.0],[5.0,0.0,3.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,3.0],[7.0,0.0,2.0],[5.0,1.0,3.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,1.0,3.0],[5.0,1.0,3.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[7.0,0.0,2.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,2.0,3.0],[5.0,0.0,3.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0]]},"c_peaks":[[0.2772800028],[0.1598500013],[0.7205150127],[0.1358799934],[0.0789749995],[0.1689900011],[0.1032899991],[0.2703849971],[0.1717499942],[0.158645004],[0.163135007],[0.6198850274],[0.1703699976],[0.177094996],[0.0855299979]],"h_peaks":[[0.1428000033,0.1428000033],[0.233099997,0.2090000063],[0.6707000136,0.6707000136],[0.2267999947,0.2267999947],[0.0944000036,0.0944000036],[0.2355999947,0.1764000058],[0.1617999971,0.1542000026],[0.1001000032,0.1001000032],[0.1336999983,0.1336999983],[0.1875,0.1115000024],[0.2434999943,0.2308000028],[0.5738000274,0.5738000274],[0.2423000038,0.2423000038],[0.2032999992,0.1697999984],[0.1218999997,0.1218999997]],"filename":"HMDB0000995"}
+{"graph_data":{"edge_attr":[[0,0],[0,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[1,0],[1,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[1,0],[1,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[1,0],[1,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[3,0],[3,0],[1,0],[1,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0]],"edge_index":[[0,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,13,15,13,16,16,17,17,18,17,19,17,20,20,21,21,22,21,23,21,24,10,25,25,26,25,27,27,28,4,29,29,30,29,31,31,1,7,3,27,8,0,32,0,33,6,34,8,35,10,36,11,37,11,38,14,39,18,40,22,41,23,42,25,43,26,44,27,45,28,46,31,47],[1,0,2,1,3,2,4,3,5,4,6,5,7,6,8,7,9,8,10,9,11,10,12,11,13,12,14,13,15,13,16,13,17,16,18,17,19,17,20,17,21,20,22,21,23,21,24,21,25,10,26,25,27,25,28,27,29,4,30,29,31,29,1,31,3,7,8,27,32,0,33,0,34,6,35,8,36,10,37,11,38,11,39,14,40,18,41,22,42,23,43,25,44,26,45,27,46,28,47,31]],"pos":[[-1.8425759077,2.8562376499,-0.0001777678],[-2.9252872467,2.0528829098,0.4641903341],[-2.7665603161,0.6968610287,0.5592454076],[-3.815171957,-0.0422569104,0.9904831648],[-5.0066642761,0.5050782561,1.3131182194],[-5.8853125572,-0.4492559135,1.6715806723],[-5.1530971527,-1.590551734,1.5476508141],[-3.8752574921,-1.3714931011,1.1423990726],[-2.8625292778,-2.3820118904,0.823620975],[-1.5900087357,-1.9334826469,1.2527828217],[-0.6913584471,-2.1026189327,0.1801037043],[0.3793689311,-1.0083510876,0.2220383137],[1.2790853977,-1.1924395561,-0.8439622521],[2.3742628098,0.114003405,-0.8636366129],[3.1384458542,0.2370977998,0.6439868212],[1.6223846674,1.3926292658,-1.1591488123],[3.5034201145,-0.1743547767,-2.1043314934],[4.813454628,0.8937261701,-1.8967324495],[4.2708144188,2.4899721146,-1.6983457804],[5.656015873,0.8245673776,-3.1512198448],[5.7478656769,0.375421375,-0.5684370995],[6.9349002838,1.5565069914,-0.2515505254],[7.5167312622,2.2776608467,-1.6702419519],[6.2948889732,2.7421040535,0.7711338997],[8.0893878937,0.8867511153,0.452016741],[-1.5035355091,-2.0692617893,-1.1149185896],[-0.901689291,-2.759966135,-2.1852977276],[-2.8316581249,-2.6562421322,-0.6899298429],[-2.9271426201,-4.0347537994,-0.9680959582],[-5.1854867935,1.8770257235,1.2226519585],[-6.2869405746,2.4126470089,1.5207024813],[-4.1272511482,2.634775877,0.7985400558],[-1.9385625124,3.8929929733,-0.0671672076],[-0.930475533,2.4163839817,-0.254694283],[-5.5596137047,-2.5735714436,1.7336415052],[-3.1060366631,-3.3138842583,1.3808917999],[-0.190550819,-3.0891604424,0.3053095937],[0.9158564806,-1.0863796473,1.1923084259],[-0.1230987161,-0.018552877,0.1646083742],[3.5231308937,-0.661432147,0.8065459728],[4.0123276711,2.5660991669,-0.7450729012],[8.210059166,2.9139575958,-1.3605332375],[6.0938959122,3.5122318268,0.1845905632],[-1.6714066267,-1.0148271322,-1.4286003113],[-0.5513107181,-3.6266748905,-1.8515942097],[-3.6617381573,-2.1376264095,-1.2189979553],[-2.2261304855,-4.5074381828,-0.4467607141],[-4.2398452759,3.6689732075,0.7202086449]],"solvent_class":7,"x":[[6.0,0.0,2.0],[5.0,0.0,2.0],[6.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[6.0,0.0,2.0],[5.0,0.0,2.0],[6.0,0.0,2.0],[5.0,2.0,3.0],[7.0,0.0,3.0],[5.0,2.0,3.0],[5.0,0.0,3.0],[7.0,0.0,3.0],[14.0,0.0,3.0],[7.0,0.0,3.0],[7.0,0.0,2.0],[7.0,0.0,3.0],[14.0,0.0,3.0],[7.0,0.0,3.0],[7.0,0.0,2.0],[7.0,0.0,3.0],[14.0,0.0,3.0],[7.0,0.0,3.0],[7.0,0.0,3.0],[7.0,0.0,2.0],[5.0,1.0,3.0],[7.0,0.0,3.0],[5.0,1.0,3.0],[7.0,0.0,3.0],[5.0,0.0,2.0],[7.0,0.0,2.0],[6.0,0.0,2.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0]]},"c_peaks":[[0.7021449804],[0.4465200007],[0.4332450032],[0.3386000097],[0.3651550114],[0.3817749918]],"h_peaks":[[0.8130000234,0.8130000234],[0.5922999978,0.5922999978],[0.4347000122,0.4347000122],[0.4246999919,0.4199999869],[0.4587000012,0.4587000012],[0.478700012,0.478700012]],"filename":"HMDB0001273"}
 {"graph_data":{"edge_attr":[[0,0],[0,0],[0,0],[0,0],[1,0],[1,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[1,0],[1,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[1,0],[1,0],[0,0],[0,0],[0,0],[0,0],[1,0],[1,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[1,0],[1,0],[0,0],[0,0],[1,0],[1,0],[0,0],[0,0],[1,0],[1,0],[0,0],[0,0],[1,0],[1,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[1,0],[1,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[1,0],[1,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[1,0],[1,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[1,0],[1,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[0,0],[0,0],[0,0],[0,0],[3,0],[3,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[1,0],[1,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[1,0],[1,0],[0,0],[0,0],[0,0],[0,0],[3,0],[3,0],[3,0],[3,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[3,0],[3,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0]],"edge_index":[[0,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,7,9,5,10,5,11,11,12,12,13,13,14,14,15,15,16,15,17,17,18,18,19,19,20,20,21,20,22,20,23,23,24,24,25,25,26,26,27,26,28,19,29,29,30,30,31,31,32,32,33,33,34,32,35,35,36,36,37,37,38,37,39,35,40,40,41,41,42,42,43,43,44,43,45,35,46,14,47,47,48,47,49,49,50,50,51,51,52,51,53,47,54,54,55,55,56,56,57,57,58,58,59,59,60,59,61,61,62,62,63,62,64,64,65,65,66,66,67,67,68,68,69,69,70,70,71,71,72,72,73,73,74,74,75,73,76,72,77,69,78,68,79,79,80,66,81,81,82,62,83,56,84,11,85,4,86,86,87,87,88,88,89,88,90,1,91,75,0,0,78,13,1,23,17,40,30,79,65,18,1,75,70,31,1,11,2,49,12,33,3,4,92,6,93,6,94,9,95,9,96,10,97,10,98,10,99,12,100,16,101,16,102,16,103,21,104,21,105,21,106,22,107,22,108,22,109,23,110,24,111,24,112,25,113,25,114,28,115,28,116,29,117,34,118,34,119,34,120,36,121,36,122,39,123,39,124,40,125,41,126,41,127,42,128,42,129,45,130,45,131,46,132,46,133,46,134,48,135,48,136,48,137,49,138,50,139,50,140,53,141,53,142,54,143,54,144,55,145,55,146,57,147,58,148,58,149,59,150,60,151,60,152,60,153,65,154,66,155,68,156,71,157,74,158,76,159,76,160,76,161,77,162,77,163,77,164,78,165,79,166,80,167,81,168,81,169,82,170,85,171,85,172,85,173,86,174,86,175,87,176,87,177,90,178,90,179,91,180],[1,0,2,1,3,2,4,3,5,4,6,5,7,6,8,7,9,7,10,5,11,5,12,11,13,12,14,13,15,14,16,15,17,15,18,17,19,18,20,19,21,20,22,20,23,20,24,23,25,24,26,25,27,26,28,26,29,19,30,29,31,30,32,31,33,32,34,33,35,32,36,35,37,36,38,37,39,37,40,35,41,40,42,41,43,42,44,43,45,43,46,35,47,14,48,47,49,47,50,49,51,50,52,51,53,51,54,47,55,54,56,55,57,56,58,57,59,58,60,59,61,59,62,61,63,62,64,62,65,64,66,65,67,66,68,67,69,68,70,69,71,70,72,71,73,72,74,73,75,74,76,73,77,72,78,69,79,68,80,79,81,66,82,81,83,62,84,56,85,11,86,4,87,86,88,87,89,88,90,88,91,1,0,75,78,0,1,13,17,23,30,40,65,79,1,18,70,75,1,31,2,11,12,49,3,33,92,4,93,6,94,6,95,9,96,9,97,10,98,10,99,10,100,12,101,16,102,16,103,16,104,21,105,21,106,21,107,22,108,22,109,22,110,23,111,24,112,24,113,25,114,25,115,28,116,28,117,29,118,34,119,34,120,34,121,36,122,36,123,39,124,39,125,40,126,41,127,41,128,42,129,42,130,45,131,45,132,46,133,46,134,46,135,48,136,48,137,48,138,49,139,50,140,50,141,53,142,53,143,54,144,54,145,55,146,55,147,57,148,58,149,58,150,59,151,60,152,60,153,60,154,65,155,66,156,68,157,71,158,74,159,76,160,76,161,76,162,77,163,77,164,77,165,78,166,79,167,80,168,81,169,81,170,82,171,85,172,85,173,85,174,86,175,86,176,87,177,87,178,90,179,90,180,91]],"pos":null,"solvent_class":5,"x":[[6.0,0.0,2.0],[26.0,0.0,6.0],[6.0,0.0,2.0],[5.0,0.0,2.0],[5.0,2.0,3.0],[5.0,1.0,3.0],[5.0,0.0,3.0],[5.0,0.0,2.0],[7.0,0.0,2.0],[6.0,0.0,2.0],[5.0,0.0,3.0],[5.0,1.0,3.0],[5.0,2.0,3.0],[6.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,3.0],[5.0,0.0,2.0],[6.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,2.0,3.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,0.0,2.0],[7.0,0.0,2.0],[6.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[6.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,3.0],[5.0,1.0,3.0],[5.0,0.0,3.0],[5.0,0.0,2.0],[7.0,0.0,2.0],[6.0,0.0,2.0],[5.0,2.0,3.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,0.0,2.0],[7.0,0.0,2.0],[6.0,0.0,2.0],[5.0,0.0,3.0],[5.0,1.0,3.0],[5.0,0.0,3.0],[5.0,1.0,3.0],[5.0,0.0,3.0],[5.0,0.0,2.0],[7.0,0.0,2.0],[6.0,0.0,2.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,0.0,2.0],[6.0,0.0,2.0],[5.0,0.0,3.0],[5.0,1.0,3.0],[5.0,0.0,3.0],[7.0,0.0,3.0],[14.0,0.0,3.0],[7.0,0.0,2.0],[7.0,0.0,3.0],[5.0,2.0,3.0],[5.0,2.0,3.0],[7.0,0.0,3.0],[5.0,2.0,3.0],[6.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,0.0,2.0],[5.0,2.0,3.0],[7.0,0.0,3.0],[5.0,0.0,3.0],[7.0,0.0,3.0],[7.0,0.0,3.0],[7.0,0.0,2.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,0.0,3.0],[5.0,0.0,2.0],[7.0,0.0,2.0],[6.0,0.0,2.0],[7.0,0.0,3.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0]]},"c_peaks":[[0.2012500018],[0.2169499993],[0.090245001],[0.2855049968],[0.101060003],[0.1210599989],[0.1373849958],[0.2906799912],[0.1479150057],[0.1679850072],[0.4788250029],[0.1019549966],[0.2291900069],[0.2763800025],[0.1394950002],[0.2162549943],[0.1054200009],[0.1385850012],[0.2175450027],[0.1811250001],[0.1636250019],[0.1659950018],[0.2340749949],[0.3528800011],[0.1044100001],[0.3760949969],[0.418294996],[0.4402250051],[0.5627049804],[0.5893399715],[0.0815849975],[0.177760005],[0.7183700204],[0.3677099943],[0.3127450049],[0.0880199969],[0.1659400016],[0.1691700071]],"h_peaks":[[0.3027000129,0.3027000129],[0.2463999987,0.2199999988],[0.1377999932,0.1377999932],[0.4239499867,0.4239499867],[0.1746499985,0.1746499985],[0.1264999956,0.1264999956],[0.1643999964,0.1643999964],[0.3878999949,0.3878999949],[0.2094999999,0.1875],[0.2687000036,0.1841000021],[0.6171000004,0.6158000231],[0.1920499951,0.1920499951],[0.2185000032,0.2451999933],[0.3431499898,0.3431499898],[0.2131000012,0.1976999938],[0.2345000058,0.2231000066],[0.1497000009,0.1497000009],[0.1098000035,0.1098000035],[0.2496999949,0.2496999949],[0.2490999997,0.2434999943],[0.2633999884,0.132100001],[0.2605000138,0.1764999926],[0.368900001,0.2809999883],[0.4111999869,0.4111999869],[0.1377999932,0.1377999932],[0.4415499866,0.4415499866],[0.4054999948,0.4054999948],[0.616599977,0.616599977],[0.7139999866,0.7139999866],[0.6582000256,0.6582000256],[0.2630000114,0.2630000114],[0.2554999888,0.2554999888],[0.6751999855,0.6751999855],[0.4316000044,0.4316000044],[0.3889000118,0.3743000031],[0.1356000006,0.1356000006],[0.1269000024,0.2226999998],[0.271600008,0.185800001]],"filename":"HMDB0002308"}
 {"graph_data":{"edge_attr":[[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[0,0],[0,0],[3,0],[3,0],[3,0],[3,0],[0,0],[0,0],[3,0],[3,0],[3,0],[3,0],[1,0],[1,0],[0,0],[0,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[0,0],[0,0],[3,0],[3,0],[0,0],[0,0],[3,0],[3,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[3,0],[3,0],[3,0],[3,0],[3,0],[3,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0],[0,0]],"edge_index":[[0,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,15,17,17,18,18,19,18,20,14,21,21,22,11,23,23,24,24,25,25,26,26,27,26,28,28,29,28,30,8,31,31,32,31,33,33,34,33,35,35,36,3,37,37,38,37,39,39,40,39,41,41,42,41,1,35,6,21,10,30,23,20,13,0,43,0,44,0,45,1,46,3,47,5,48,5,49,6,50,8,51,16,52,17,53,19,54,20,55,24,56,25,57,27,58,29,59,30,60,31,61,32,62,33,63,34,64,35,65,36,66,37,67,38,68,39,69,40,70,41,71,42,72],[1,0,2,1,3,2,4,3,5,4,6,5,7,6,8,7,9,8,10,9,11,10,12,11,13,12,14,13,15,14,16,15,17,15,18,17,19,18,20,18,21,14,22,21,23,11,24,23,25,24,26,25,27,26,28,26,29,28,30,28,31,8,32,31,33,31,34,33,35,33,36,35,37,3,38,37,39,37,40,39,41,39,42,41,1,41,6,35,10,21,23,30,13,20,43,0,44,0,45,0,46,1,47,3,48,5,49,5,50,6,51,8,52,16,53,17,54,19,55,20,56,24,57,25,58,27,59,29,60,30,61,31,62,32,63,33,64,34,65,35,66,36,67,37,68,38,69,39,70,40,71,41,72,42]],"pos":null,"solvent_class":5,"x":[[5.0,0.0,3.0],[5.0,2.0,3.0],[7.0,0.0,3.0],[5.0,1.0,3.0],[7.0,0.0,3.0],[5.0,0.0,3.0],[5.0,1.0,3.0],[7.0,0.0,3.0],[5.0,1.0,3.0],[7.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[7.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[7.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[7.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[7.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[5.0,0.0,2.0],[7.0,0.0,2.0],[5.0,0.0,2.0],[7.0,0.0,2.0],[5.0,0.0,2.0],[5.0,2.0,3.0],[7.0,0.0,3.0],[5.0,1.0,3.0],[7.0,0.0,3.0],[5.0,2.0,3.0],[7.0,0.0,3.0],[5.0,2.0,3.0],[7.0,0.0,3.0],[5.0,2.0,3.0],[7.0,0.0,3.0],[5.0,1.0,3.0],[7.0,0.0,3.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0],[0.0,0.0,6.0]]},"c_peaks":[[0.0900999978],[0.3606649935],[0.512534976],[0.3430249989],[0.3789100051],[0.5238000154],[0.5000699759],[0.4751999974],[0.6179350019],[0.580065012],[0.5880699754],[0.3613750041],[0.3912250102],[0.3573299944],[0.3697600067],[0.3862000108],[0.3490450084]],"h_peaks":[[0.1120000035,0.1120000035],[0.3634000123,0.3634000123],[0.4519999921,0.4519999921],[0.380400002,0.3389999866],[0.3470000029,0.3470000029],[0.5105999708,0.5105999708],[0.6205999851,0.6205999851],[0.6396999955,0.6396999955],[0.7628999949,0.7628999949],[0.6872000098,0.6872000098],[0.7666000128,0.7666000128],[0.3537999988,0.3537999988],[0.3411000073,0.3411000073],[0.3264999986,0.3264999986],[0.3276000023,0.3276000023],[0.3323000073,0.3323000073],[0.344599992,0.344599992]],"filename":"HMDB0003249"}