diff --git a/data/sample/candidates_mass.json b/data/sample/candidates_mass.json
deleted file mode 100755
index 4f089fc8b1ffeec93222a19404a2854b6f56d274..0000000000000000000000000000000000000000
--- a/data/sample/candidates_mass.json
+++ /dev/null
@@ -1 +0,0 @@
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"O=C(Nc1cccc(Cl)c1)c1ccc2nnc(-c3ccc(Cl)cc3)n2c1", "N#C/C(=C/Nc1cccc2cccnc12)C(=O)Nc1ccc(Cl)cc1Cl", "CS(=O)(=O)c1ccc(OC(=O)CCC(=O)Nc2ccc(Cl)cn2)cc1", "Cc1nc(-c2ccc(F)cc2)sc1C(=O)ON1C(=O)c2ccccc2C1=O", "O=[N+]([O-])C1([N+](=O)[O-])C=CC(c2ccccc2)=CC1(C(F)(F)F)C(F)(F)F", "COc1ccc(S(=O)(=O)OCC(=O)CCC(Cl)C(C)(C)Cl)cc1", "O=C(O)c1cc2c(-c3c([O-])c(O)cc4cc(C(=O)O)[nH]c34)c([O-])c(O)cc2[nH]1", "CC1(C)c2cc(Br)ccc2-c2c1cc(CCS)c1ccccc21", "COc1ccc(OC)c(C(O)c2ccc(OC)c(OC)c2Br)c1", "O=C(NO)c1ccc(CNC(=O)c2cc3sc4ccccc4c3s2)cc1", "COc1ccc(CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1", "CC(=O)Nc1cccc(OCC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1", "[N-]=[N+]=N[C@H]1C=C(c2ccc(Br)cc2)N(C(=O)c2ccccc2)CC1", "O=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)Nc1cc(F)ccc1F", "Cl.FC(F)(F)c1cc([C@@H](N2CCNCC2)C(F)(F)F)ccc1Cl", "Cl.Clc1ccc(COc2ccc(CCn3ccnc3)cc2)c(Cl)c1", "COC(=O)CNC(=O)c1ccc(NS(=O)(=O)c2ccccc2Cl)cc1", "Clc1ccc2nc(/N=C3/C[C@@]4(CN5CCC4CC5)ON3)sc2c1Cl", "C=C1CC[C@@](F)(C(=O)NCc2c(F)cc(Cl)cc2Cl)c2cccnc21", 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"COc1ccc(C(CCC(=O)O)C(=O)O)cc1F", "Cn1ncc(NC(=O)NCC2CC2)c(Cl)c1=O", "CC(=O)OC(=O)CF.Cc1ccc(C(=O)O)cc1", "CC(=O)c1ccccc1C(=O)c1ccc(O)cc1O", "CC(=O)c1ccc(Oc2cccc(C(=O)O)c2)cc1", "CN1CCN(Cc2nnsc2NN)C(=O)C1=O", "CCCCCOP(=S)(S)OCC(C)C", "CC(O)CNP1(=O)OCCCN1CCCl", "O=c1cc(O)c2cc3c4c(oc3cc2o1)CCCC4", "COc1cc2c(C)c(C(=O)O)oc2c2ccccc12", "CC(=O)c1ccc(O)cc1OC(=O)c1ccccc1", "O=C(O)/C(=C\\c1cccc(O)c1)c1ccc(O)cc1", "COC(=O)c1cccc(-c2cccc(C(=O)O)c2)c1", "O=C(Nc1nnns1)C(=O)N1CCCNCC1", "NC(=O)CCCCNC(=O)c1cncc(Cl)n1", "On1cnc(-c2cccnc2)c1-c1ccnc(F)c1", "C#CCCCCOC(=O)c1c(F)cc(F)cc1F", "O=COCc1ccc(-c2ccccc2C(=O)O)cc1", "COc1cc(Cl)nc(NC(=O)CNC2CC2)n1"], "CCC(C)C(=O)O[C@@H]1C[C@]2([C@@H](OC(=O)CC23[C@]45[C@]1([C@@]6([C@H](C7(CC6([C@@]([C@H]4OC(=O)C)(C7OC(=O)C8(C(O8)C)C)O)O)C)CC(=O)OC)C)OC(O5)(O3)C)C9=COC=C9)C": ["CCC(C)C(=O)O[C@@H]1C[C@]2([C@@H](OC(=O)CC23[C@]45[C@]1([C@@]6([C@H](C7(CC6([C@@]([C@H]4OC(=O)C)(C7OC(=O)C8(C(O8)C)C)O)O)C)CC(=O)OC)C)OC(O5)(O3)C)C9=COC=C9)C", "CC1CC=Cc2oc3cccc(-c4ccc(N(c5ccc(-c6ccc7c8ccccc8n8c9ccccc9c6c78)cc5)c5ccc6c7ccccc7c7ccccc7c6c5)cc4)c3c21", "COc1cncc(-c2cnc(C(C)(C)N3CCN(C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)NC4c5ccccc5OC[C@H]4O)[C@H](C(=O)NCC(F)(F)F)C3)o2)c1.Cl", "C1=C=C(N(c2ccccc2)c2ccc3c(c2)c2c(n3-c3ccccc3)CCC=C2)C=CC=1C1=C=C=C(N(c2ccccc2)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)C=C1", "C=C/C(=C\\c1cc2ccccc2n1-c1ccccc1)c1ccc(-c2ccc(-c3cc4c5ccccc5n(-c5nc(-c6ccccc6)c6ccccc6n5)c4c4ccccc34)cc2)cc1", "CC1(C)c2ccccc2-c2c(-c3nc(-c4ccccc4)nc(-c4ccc5c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc6c6ccccc6c5c4)n3)cccc21", "COc1cc(-c2c3cccc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)c3cc3c(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cccc23)c2ccccc2c1", "c1ccc(-c2ccc(-n3c4ccccc4c4ccc5c(c43)N(c3ccccc3)c3ccc4c6ccccc6n(-c6ccc(-c7ccccc7)cc6)c4c3N5c3ccccc3)cc2)cc1", "c1ccc(-c2ccccc2-c2ccc3c(c2)c2cc4c(cc2n3-c2cccnc2)-c2cc3c(cc2CC4)c2cc(-c4ccccc4-c4ccccc4)ccc2n3-c2cccnc2)cc1", "Cn1c(C(=O)Nc2cccc(-c3cccc(NC(=O)c4nc5c(n4C)CCN(C(=O)OC(C)(C)C)C5)c3Cl)c2Cl)nc2c1CCN(CCC1CCC(C=O)CC1)C2", "[C-]#[N+]c1c(C=Cc2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2)ccc2c(C#N)c(C=Cc3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)ccc12", "c1ccc(N(c2cccc(-c3ccc(-c4cc5ccccc5o4)cc3)c2)c2ccc3c(c2)C2(c4ccccc4N(c4ccccc4)c4ccccc42)c2ccc4ccccc4c2-3)cc1", "CC[Si-](CC)(CC)O[C@@H]1[C@@H](COP(=O)(CN[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@@H](n2ccc(=O)n(COC(=O)[C@H](C)NC(=O)OC)c2=O)[C@]1(C)F", "O=C(O)CC[C@H](CP(=O)(O)OCCC[C@H](NC(=O)CC[C@H](CC(=O)CCCCCNC(=O)CCCCCCC(=O)c1ccc([18F])nc1)C(=O)O)C(=O)O)C(=O)O", "CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCCCC4)CC3)cc2)cc1NO", "c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)cc32)cc1", "c1ccc(-c2ccc(N(c3ccccc3)c3cc(-c4ccccc4)cc(-c4ccc5c(c4)Oc4cccc6c4N5c4ccccc4C64c5ccccc5-c5ccccc54)c3)cc2)cc1", "C1=CC2c3c(ccc4ccccc34)N(c3cc(-c4cc(-c5cccc(-c6ccccc6)c5)nc(-c5ccccc5)n4)cc(-n4c5ccccc5c5c6ccccc6ccc54)c3)C2C=C1", "CC1(C)c2cc(-c3ccccc3)c(-c3ccccc3)cc2-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5cc6ccccc6cc5c5cc6ccccc6cc54)c4ncccc34)c21", "c1ccc(N(c2ccccc2)c2ccc(N(c3ccc4c(c3)C3(c5ccccc5-4)c4ccc5ccccc5c4Oc4c3ccc3ccccc43)c3cccc4ccccc34)cc2)cc1", "[C-]#[N+]c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5ccc6c(c5)-c5ccccc5C65c6ccccc6C(C)(C)c6ccccc65)c5ccccc45)cc3)n2)cc1", "c1ccc(-c2cccc(-c3ccccc3N(c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4N(c4ccccc4)c4ccccc43)c3ccc4oc5ccccc5c4c3)c2)cc1", "Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)C#Cc2ccc(C3=N[C@@H](C)c4nnc(C)n4-c4sc(C)c(C)c43)cc2)C(C)(C)C)cc1", "c1ccc(-c2ccc(N(c3ccccc3)c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccc(N(c5ccccc5)c5ccc6oc7ccccc7c6c5)cc43)cc2)cc1", "CCCCCCC1(CCCCCC)c2cc(-c3ccc(-c4ccc(OC)cc4)s3)ccc2-c2ccc(-c3cc4cc5sc(-c6ccc(OC)cc6)cc5cc4s3)cc21", "CCCC[Sn](/C=C/c1ccccc1)(CCCC)CCCC.Cc1cc(/C=C/c2ccccc2)nc2ccccc12.Cc1cc(Cl)nc2ccccc12", "[H]/N=C/c1c(C)n(-c2ccccc2)c2ccc(-c3c4ccccc4c(-c4cccc(-c5nc(-c6ccccc6)cc(-c6cc7ccccc7c7ccccc67)n5)c4)c4ccccc34)cc12", "Cc1ccc(Nc2ncc(-c3ccccc3)[nH]2)nc1.c1ccc(-c2ccc(Nc3ncc(-c4cccnc4)s3)cn2)cc1.c1ccc(Nc2ncc(-c3cccnc3)[nH]2)cc1", "CC(C)(c1ncc(-c2cncc(OC(F)F)c2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1", "CCCCC(CC)CC1(CC(CC)CCCC)c2cc(C)sc2-c2sc(-c3ccc(C4=C5C(=O)N(CCO)C(c6ccc(C)s6)=C5C(=O)N4CCO)s3)cc21", "Clc1ncnc2nc(C3CCC3)[nH]c12.NCC1=CC=CC1.Nc1ncnc(Cl)c1N.O=C(O)C1CCC1.c1coc(CNc2ncnc3nc(C4CCC4)[nH]c23)c1", "Cc1nc2cccc(C)c2o1.Cc1nc2ccccc2o1.Cc1nc2cccnc2o1.Cc1nc2ccncc2o1.Cc1nc2cnccc2o1.Cc1nc2ncccc2o1", "c1ccc(-c2cccc3c(N(c4ccccc4-c4ccc5c(c4)-c4ccccc4C54c5ccccc5N(c5ccccc5)c5ccccc54)c4coc5ccccc45)cccc23)cc1", "C1=CC2c3ccc(C4C=c5c(-c6ccc7ccccc7c6)c6ccccc6c(-c6ccc7ccccc7c6)c5=CC4)cc3N(c3nc4ccccc4c4nc5ccccc5n34)C2C=C1", "CN(C)c1ccc(-c2cc(C#N)c(C#N)cc2-c2ccc(N(C)C)cc2)cc1.CN(C)c1ccc(-c2cc(C#N)c(C#N)cc2-c2ccc(N(C)C)cc2)cc1.ClCCl", "c1ccc(-c2cc3c(c(N(c4ccccc4-c4cccc5c4[nH]c4ccccc45)c4ccccc4-c4cccc5oc6ccccc6c45)c2-c2ccccc2)Cc2ccccc2-3)cc1", "c1ccc(N(c2ccc(-c3cccc(-c4cccc5c6cccc7c6n(c45)-c4ccccc4O7)c3)cc2)c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2ccccc2-3)cc1", "CC1(C)c2ccccc2-c2ccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)n4)c4c5ccccc5c5ccccc5c4c3)cc21", "c1ccc(-c2cc3c(cc2N(c2ccccc2)c2ccccc2)C2(c4ccccc4-c4ccc(N(c5ccccc5)c5ccc6c(c5)oc5ccccc56)cc42)c2ccccc2-3)cc1", "C1=CC2c3ccccc3N(c3cccc(-n4c5ccccc5c5c(-c6cccc7c6c6ccccc6n7-c6cccc(-n7c8ccccc8c8ccccc87)c6)cccc54)c3)C2C=C1", "CC1(C)c2ccccc2-c2cc3c(cc21)c1c(n3-c2cccc(-c3nc4ccccc4c4c5c(ccc34)C3(c4ccccc4-c4ccccc43)c3ccccc3-5)c2)C2C=CC=CC2O1", "CC(CO)(CO)C(=O)OCC(C)(COC(=O)C(C)(CO)CO)C(=O)OCCOCOCCOC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C1(CO)CO1", "CC(=O)O[C@H]1[C@@H](OC(C)=O)C(C)(C)/C=C\\[C@@](C)(O)C(=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]2OC(=O)CC[C@@]2(OC(=O)c2ccccc2)[C@@H]1OC(=O)C(C)C", "c1ccc(-c2nc3cc(-c4ccc(-c5ccc(N(c6ccc(-c7cc8ccccc8c8ccccc78)cc6)c6ccccc6-c6ccccc6)cc5)cc4)c4ccccc4c3o2)cc1", "Cn1c(C(=O)Nc2cccc(-c3cccc(NC(=O)c4nc5c(n4C)CCN(C4CCOCC4)C5)c3Cl)c2Cl)nc2c1CCN(CCC1CCC(C(=O)O)CC1)C2", "CC(C)(CCCS(=O)CCCS(=O)CCCC(C)(C)CS(=O)(=O)O)CC(CC(C)(C)c1nn[nH]n1)S(=O)CCS(=O)CCC(C)(C)c1nn[nH]n1", "C1=CC2=C3N/C(=C(/c4ccccc4)C4=C5C=CC=CC5/C(=C(\\c5ccccc5)C5=N/C(=C(/c6ccccc6)C6=N/C(=C\\3c3ccccc3)c3ccccc36)c3ccccc35)N4)C2C=C1", "CC1(C)c2ccccc2C2(c3ccccc3-c3cc(-c4ccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccc(C#N)cc7)n6)cc5)c5ccccc45)ccc32)c2ccccc21", "Cc1[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCCOCCOCCOCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O", "c1ccc(-n2c3ccccc3c3cc(-c4ccc(N(c5ccc6c7ccccc7n(-c7ccccc7)c6c5)c5cccc6c5c5ccccc5n6-c5ccccc5)cc4)ccc32)cc1", "CO[C@](C#N)(COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@@H](OC(=O)CN1CCOCC1)[C@@H](OC(=O)CN1CCOCC1)c1ccc2c(N)ncnn12", "N#Cc1cc(-c2ccc3c4cnccc4n(C(F)F)c3c2)cnc1N1CC(OC2CCN(CCCCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C1", "C=CC(=O)OCCCCOC(=O)OC(/C=C\\C(=C)C1(c2ccc(OC(=O)OCCCCOC(=O)C=C)cc2)c2cc(OC)c(OC)cc2-c2cc3ccccc3cc21)=C/C", "C1=CC2c3ccccc3N(c3ccc(-c4ccc(-n5c6ccccc6c6ccc7c8ccccc8n(-c8ccccc8)c7c65)cc4)cc3)C2c2c1c1ccccc1n2-c1ccccc1", "C=C1/C=C\\C=C/Cc2ccccc2C12c1ccccc1-c1cc3c4cc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)cc5c4n(c3cc12)Cc1ccccc1-5", "C1=Cc2nc1c(-c1cccc3ccccc13)c1ccc([nH]1)c(-c1cccc3ccccc13)c1nc(c(-c3cccc4ccccc34)c3ccc([nH]3)c2-c2cccc3ccccc23)CC1", "CC.CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3OC(=O)N1CCN(c2ccc(-n3c(-c4cc(C(C)C)c(O)cc4O)n[nH]c3=O)cn2)CC1", "C=CC(=O)OCOc1ccc(/C=C/COOc2cc3c(cc2C)OC2C(Oc4cc(C)c(OC(=O)/C=C/c5ccc(OCOC(=O)C=C)cc5)cc4C2(C)C)C3(C)C)cc1", "C1=CC2CC2C(n2c3ccccc3c3cc(-c4cc(-c5cccc6c7ccccc7n(-c7ccccc7)c56)nc(-c5cccc6c7ccccc7n(-c7ccccc7)c56)c4)ccc32)=C1", "COc1ncc(-c2ccc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ncc(C#N)c(NC5COC5)n4)CC3)nc2)cn1.N#Cc1cnc(Cl)nc1NC1COC1", "c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)n4)cc(-c4nc(-c5ccccc5)c5ccc(-c6ccccc6)cc5n4)c3)c2)cc1", "c1ccc(C2(c3ccccc3)c3ccccc3-c3cc(N(c4ccc(-n5c6ccccc6c6ccccc65)cc4)c4cccc(-c5cccc6c5oc5ccccc56)c4)ccc32)cc1", "COC(=O)c1ccc2c(n1)N(C(=O)Nc1nccc(-c3cnc(C)o3)n1)[C@H]1CCN2C1.COC(=O)c1ccc2c(n1)N[C@H]1CCN2C1.Cc1ncc(-c2ccnc(N)n2)o1", "COC(=O)C1CSSCC(C(=O)OC)NC(=O)[C@@H]2CCCN2Cc2cc(C(C)(C)C)cc(c2O)Sc2cc(C(C)(C)C)cc(c2O)CN2CCC[C@@H]2C(=O)N1", "CC1(C)OC(=O)CC(=O)O1.COC(=O)/C=C/c1cc(OC)c(OC)cc1OC.COc1cc(OC)c(OC)cc1/C=C/CO.COc1cc(OC)c(OC)cc1C=O", "c1ccc(-c2ccc(N(c3ccc(-c4cccc5c4oc4ccccc45)cc3)c3cccc4c3-c3ccccc3C43c4ccccc4N(c4ccccc4)c4ccccc43)cc2)cc1", "CC1C2C(c3cc(-n4c5ccccc5c5cc6c7cc8ccccc8cc7n(-c7ccc8ccccc8c7)c6cc54)c4ccccc4c3)=NC(c3ccccc3)=NC12c1ccccc1", "O=C1N2Cc3ccccc3CN3C(=O)N4CN5C(=O)N6Cc7ccccc7CN7C(=O)N(CN1C4(c1ccccc1)C23c1ccccc1)C5(c1ccccc1)C76c1ccccc1", "Cc1cncc(-c2ccc3c(c2)C2c4ccccc4C3c3cc(-c4nc(-c5ccccc5)nc(-c5cccc6c5-c5ccccc5C6(c5ccccc5)c5ccccc5)n4)ccc32)c1", 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"CCOC(=O)CN1CCN(C(=O)NC2(c3ccccc3)CCN(CCC3(c4ccc(Cl)c(Cl)c4)CCN(C(=O)c4cc([C@@H]5C=NN=N5)ccc4OC)C3)CC2)CC1", "C#CCCCCC(=O)NCC1O[C@H](O[C@H]2OC(CO)[C@@H](O)C(O)[C@H]2O)C(O)[C@@H](O)[C@@H]1O.[N-]=[N+]=NCC1O[C@H](O[C@H]2OC(CO)[C@@H](O)C(O)[C@H]2O)C(O)[C@@H](O)[C@@H]1O", "COc1c2cc(C(C)(C)C)cc1CSCc1ccc3cc(ccc3c1)CSCc1cc(C(C)(C)C)cc(c1OC)CSCc1ccc3cc(ccc3c1)CSC2", "CC1(C)c2ccccc2-c2cc3c4cc(-c5ccc6oc7cccc(-c8ccc9c(c8)c8c%10ccccc%10ccc8n9-c8ccccc8)c7c6c5)ccc4n(-c4ccccc4)c3cc21", "COC(=O)c1ncc2cc(C)cnc2c1O[Si](C)(C)C(C)(C)C.Cc1cnc2c(O)c(C(=O)NC3(c4ccc(F)cc4)CC3)nc(N3CCCCCS3(=O)=O)c2c1", "C/C=C\\C=C/c1cccc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3cc(-c4ccc5c(c4)c4ccccc4n4c(-c6ccccn6)c(-c6ccccn6)nc54)ccc23)c1", "c1ccc(N(c2cccc3c2-c2ccccc2C32c3ccccc3Oc3cc(N(c4ccccc4)c4cc5ccccc5c5ccccc45)ccc32)c2cccc3ccccc23)cc1", "O=C1CCC(N2C(=O)c3ccc(CN4CCN(c5ccc(C(=O)Nc6n[nH]c7ccc(Cc8cc(F)cc(F)c8)cc67)c(NC6CCOCC6)c5)CC4)cc3C2=O)C(=O)N1", "COc1cc(C/C=C/C(=O)OCCCCO[N+](=O)[O-])ccc1COC(=O)C(C)NC(=O)CCC/C=C\\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O", "c1ccc(-c2nc3c(o2)c(-c2ccc(-c4ccc(N(c5ccc(-c6cc7ccccc7c7ccccc67)cc5)c5ccccc5-c5ccccc5)cc4)cc2)cc2ccccc23)cc1", "CC1(C)c2cccc3c2-c2c1ccc1c4ccccc4n(c21)-c1c(-c2nc(-c4cccc(-c5ccccc5)c4)nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)n2)cccc1-3", "c1ccc(-c2nnc(-c3ccc(-c4ccccc4-c4ccccc4-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)n2-c2ccc(-c3ccc4ccccc4c3)cc2)cc1", "C1=Cc2c3ccc4c5ccccc5n(-c5ccc(N(c6ccccc6)c6ccccc6)cc5N(c5ccccc5)c5ccccc5)c4c3cc3c4ccccc4n(c23)-c2ccccc21", "C=C/C=C\\C=C1/N=C(c2ccccc2)C(c2ccc(-n3c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4c4cc(-c5cccc6ccccc56)ccc43)cc2)=N1", "CC(=O)OCC1OC(OC2CC(O)CC3OC(C4CC(O)C(O)C(O)C4)C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)CC23)C(O)C(O)C1O", "c1ccc(-c2nc3c(ccc4cccc(-c5ccc(-c6ccc(N(c7ccc(-c8cc9ccccc9c9ccccc89)cc7)c7ccccc7-c7ccccc7)cc6)cc5)c43)o2)cc1", "c1ccc(N(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c2cccc3c(-c4ccc(-c5ccccn5)cc4)c4ccccc4c(-c4ccc(-c5ccccn5)cc4)c23)cc1", "C1=C2c3ccccc3N(c3cc(-c4ccccc4)cc(-n4c5ccccc5c5cc6c(cc54)c4ccccc4n6-c4ccccc4)c3)C2Cc2c1n(-c1ccccc1)c1ccccc21", "C=CC(=O)OCCCCCCOc1ccc2cc(C(=O)Oc3ccc(OC(=O)c4ccc5cc(OCCCCCCOC(=O)C=C)ccc5c4)c(C(=O)OC)c3)ccc2c1", "CCc1c2c(nc3ccc(OCc4cn(CCCC(=O)NOC(c5ccccc5)(c5ccccc5)c5ccccc5)nn4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC", "Cc1[c-]c(-c2nccc3c(C)c(-c4ccc([Si](C)(C)C)cc4)sc23)cc(C)c1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn2)c(C([2H])([2H])[2H])n1.[Ir]", "c1ccc(-c2ccc(-n3c4c(c5ccccc53)-c3ccccc3N(c3cccc(-c5cccc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)c5)c3)c3ccccc3-4)cc2)cc1", "c1ccc(-c2cccc(-c3ccc4c(c3)c3cc5c(cc3n4-c3ccncc3)-c3cc4c(cc3CC5)c3cc(-c5cccc(-c6ccccc6)c5)ccc3n4-c3ccncc3)c2)cc1", "c1ccc(-c2ccc(N3c4ccccc4C4(c5ccccc53)c3ccccc3N(c3ccc(-c5ccc6c(c5)oc5ccccc56)cc3)c3ccc(-c5ccccc5)cc34)cc2)cc1", "c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4ccc5c(c4)oc4ccccc45)cc3)cc2)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)cc1", "c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc6c(c5)c5c(n6-c6ccccc6)-c6ccccc6N(c6ccccc6)c6ccccc6-5)cc4)nc(-c4ccccc4)n3)cc2)cc1", "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@](C)(COCCOCNC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)CC3", "CCOC(=O)C#CC1CCN(SNC(=O)c2nc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)ccc2-c2cnn(CC3CCCCC3)c2C)CC1", "CC.CC1(C)CNc2cc(Nc3nc(-c4c(F)cccc4F)nc4c3C(=O)NC4)ccc21.O=C1NCc2nc(-c3c(F)cccc3F)nc(Nc3ccc4c(c3)NCC4)c21", "c1ccc(-c2ccccc2N(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c2cc(-n3c4ccccc4c4ccccc43)c3c4ccccc4n(-c4ccccc4)c3c2)cc1", "c1ccc(-c2ccccc2N(c2ccc3c(c2)C2(c4ccccc4-c4ccc(N(c5ccccc5)c5ccccc5)cc42)c2ccccc2-3)c2ccc3oc4ccccc4c3c2)cc1", "c1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)c3ccc4c(c3)C3(c5ccccc5Oc5ccccc53)c3ccccc3-4)cc2)cc1", "C=C(/C=C\\C=C/C#N)c1c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)cncc1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21", "c1ccc(C2Nc3ccccc3N=C2c2ccc(-n3c4ccc(-c5ccc6ccccc6c5)cc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)cc2)cc1", "Cc1ccc(-c2cc(F)c(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6cc(F)c(-c7ccc(C)c(C)c7)cc6F)ccc6ccc3c4c65)cc2F)cc1C", "CCCOC(=O)c1ccc(C(=O)OCCOC(=O)c2ccc(C(=O)OCCOC(=O)c3cc(OCc4cc(C)cc(C)c4)cc(OCc4cc(C)cc(C)c4)c3)cc2)cc1", "Cc1ccccc1-c1ccccc1CN1CCN(c2ccc3c(NS(=O)(=O)c4ccc(NC(CCN(C)C)CSc5ccccc5)c([N+](=O)[O-])c4)ncnc3c2)CC1", "CC1(C)c2ccccc2-c2cc3c4cc(-c5ccc6c7ccccc7c7ccccc7c6c5)ccc4n(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3cc21", "c1ccc(-c2ccc(N(c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c3cccc4oc5cc6c(cc5c34)-c3ccccc3C6(c3ccccc3)c3ccccc3)cc2)cc1", "c1ccc(N2c3ccccc3NC2c2cccc(-c3cc(-c4cccc(-c5cccc(-c6ccc7c8ccccc8c8ccccc8c7c6)c5)c4)c4c(c3)oc3ccccc34)c2)cc1", "CC1(C)c2cc3oc4ccccc4c3cc2-c2cc3c4ccccc4n(-c4ccc5c(c4)c4cc(C6=CC=C7c8ccccc8C8=CC=CC6C87)ccc4n5-c4ccccc4)c3cc21", "COC(=O)C[C@H]1C2(C)CC34OC5(C)O[C@]6([C@@H]7/C(=C(/O)C(C)C)C(=O)O[C@@H](c8ccoc8)[C@]7(C)[C@@H](OC(C)=O)[C@@H](O)[C@]6(O5)[C@]13C)[C@H](OC(C)=O)[C@@]4(O)[C@H]2OC(=O)C(C)C", "c1ccc(N(c2ccc(C3(c4ccccc4)c4ccccc4-c4ccc(-c5ccncc5)cc43)cc2)c2cccc3c2-c2ccccc2C32c3ccccc3Oc3ccccc32)cc1", "C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.O=CCCCCCCCCCCCCC=O.O=S(=O)([O-])OCCOc1ccc2ccccc2c1.[Na+]", "COc1ccc(C/N=C(/Nc2ccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)cc1", "C1=Cc2nc1c(-c1cccc3ccccc13)c1[nH]c(c(-c3cccc4ccccc34)c3nc(c(-c4cccc5ccccc45)c4ccc([nH]4)c2-c2cccc4ccccc24)C=C3)CC1", "c1ccc(N(c2ccc(-c3cc4ccc5nc6ccccc6nc5c4cc3-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1", "Cc1cc(-n2c3ccccc3c3ccccc32)cc(C)c1-c1ccc2c(c1)C1(c3ccccc3-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc31)c1ccccc1-2", "c1ccc(C2=NC(c3ccccc3)NC(c3ccc4c(c3)-c3cc(-c5ccc6c(ccc7ccccc76)c5)ccc3C43c4ccccc4N(c4ccccc4)c4ccccc43)=N2)cc1", "C(=Cc1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)nc(-c3cc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)c3)n2)cc1)c1ccccc1", "c1ccc(-c2ccc(C3NC(c4cccc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc65)c4)=Nc4c3ccc3ccccc43)cc2)cc1", "NC1CCCC1(CC1c2cc(O)c(OC3(O)OC(CO)C(O)C(O)C3O)cc2N(C(=O)C=Cc2ccc(O)c(CC3=NCN=C3CCO)c2)C1C(=O)O)c1ccccc1", "c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(N(c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)cc1", "c1ccc(-c2nnc(-c3ccc(-c4ccccc4-c4ccccc4-c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5ccc6ccccc6c5)cc4)cc3)n2-c2ccccc2)cc1", "c1ccc(-c2ccccc2N(c2ccc(-c3cccc4c5ccccc5n(-c5ccccc5)c34)cc2)c2ccc3c(c2)C2(c4ccccc4Oc4ccccc42)c2ccccc2-3)cc1", "c1ccc(-c2cccc(N(c3ccc4c(c3)C3(c5ccccc5-c5ccc(N(c6ccccc6)c6ccccc6)cc53)c3ccccc3-4)c3cccc4c3oc3ccccc34)c2)cc1", "c1ccc(-c2ccc(N(c3ccccc3)c3ccc4c(c3)C3(c5ccccc5-c5ccc(N(c6ccccc6)c6cccc7ccccc67)cc53)c3oc5ccccc5c3-4)cc2)cc1", "c1ccc(-c2nc3ccccc3n2-c2ccc3c(-c4ccc5ccccc5c4)c4cc(N5c6ccccc6NC5c5ccccc5)ccc4c(-c4ccc5ccccc5c4)c3c2)cc1", "c1ccc(-c2ccc(N(c3ccc(-n4c5ccccc5c5ccc6c(c54)Oc4ccccc4C64c5ccccc5-c5ccccc54)cc3)c3ccccc3-c3ccccc3)cc2)cc1", "COc1ccc2c(c1)ncn2Cc1ccc2nc(N[C@@H]3CCCC[C@H]3O)sc2c1.COc1ccc2ncn(Cc3ccc4nc(N[C@@H]5CCCC[C@H]5O)sc4c3)c2c1", "CC1(C)c2ccccc2-c2cc3c(cc21)-c1ccccc1C31c2ccccc2-c2ccccc2-c2ccc(-c3cc(-c4ccc(-c5cccnc5)nc4)nc(-c4ccccc4)n3)cc21", "O=C1CCCCC(=O)Oc2ccc3ccccc3c2-c2c(O)c(cc3ccccc23)/C=N/[C@@H]2CCCC[C@H]2/N=C\\c2cc3ccccc3c(c2O)-c2c(ccc3ccccc23)O1", "C1=c2ccccc2=CC(c2cc(-c3ccc4ccccc4c3)nc(-c3ccc(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc54)cc3)n2)C1", "c1ccc(-c2cccc(N(c3ccc(-c4ccc(-c5cccc6c5ccc5oc(-c7ccccc7)nc56)cc4)cc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c2)cc1", "CC(CCN1C(=CC=C2CCCC(C=CC3=[N+](CCC(C)S(=O)(=O)O)c4ccccc4C3(C)C)=C2Sc2ccc(N)cc2)C(C)(C)c2ccccc21)S(=O)(=O)O", "C=C1CC(C(=O)N2CCC[C@H]2C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)[C@@H]4CCCN4C(=O)C4CC(=O)N(Cc5cccs5)C4)cc3)cc2)CN1Cc1cccs1", "c1ccc(-c2ccc3c(c2)C2(c4ccccc4O3)c3ccccc3-c3c(N(c4ccc5c6ccccc6n(-c6ccccc6)c5c4)c4ccccc4-c4ccccc4)cccc32)cc1", "c1ccc(N2c3ccccc3C3(c4ccccc4-c4ccc(-c5ccc(C6=NC(c7ccc8ccccc8c7)N=C(c7ccc8ccccc8c7)N6)cc5)cc43)c3ccccc32)cc1", "c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc5c4Oc4ccccc4C54c5ccccc5-n5c6ccccc6c6cccc4c65)cc3)cc2)cc1", "c1ccc(-c2nnc(-c3ccc(-c4ccccc4-c4ccccc4-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)n2-c2ccc(-c3cccc4ccccc34)cc2)cc1", "c1ccc(-n2c3ccccc3c3ccc(-c4ccc(N(c5ccc(-n6c7ccccc7c7ccccc76)cc5)c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc4)cc32)cc1", "C/C=C(\\C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C=C[C@H](NC)[C@H]4CN(C(=O)CC5=C(C=C(N)NC5)[C@H]2[C@]12Cc1cc5cc(C[C@H](CO)CCO)c(=O)oc5cc1O2)[C@H]43", "C[C@H]1CC2(CCN(c3ccc(C(=O)N4CCC(C(=O)CN5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)cn3)CC2)CN1c1ccc(C#N)c(Cl)c1", "C/C=C1\\C[C@H]2CNc3cc(OCCCP(=O)(CCCO)CCCOc4cc5c(cc4OC)C(=O)N4C/C(=C/C)C[C@H]4C(S(=O)(=O)O)N5)c(OC)cc3C(=O)N2C1", "c1ccc(-c2cccc(N(c3ccc(-c4ccccc4)c(-c4ccccc4)c3)c3ccc4cc(-c5cccc6c5ccc5oc(-c7ccc8ccccc8c7)nc56)ccc4c3)c2)cc1", "c1ccc(C2(c3cccc(C(=C(c4ccncc4)c4ccncc4)c4cccc(C5(c6ccccn6)c6ccccc6-c6ccccc65)c4)c3)c3ccccc3-c3ccccc32)nc1", "C1=CC2=C(CC1)C1(c3cc(-c4ccc(N(c5ccc6oc7ccccc7c6c5)c5ccc6c7ccccc7n(-c7ccccc7)c6c5)cc4)ccc32)c2ccccc2-c2ccccc21", "c1ccc(N(c2cccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)c2)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1", "c1ccc(-c2cc(-c3ccccc3)cc(-n3c4c(c5ccccc53)-c3ccccc3N(c3cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c3)c3ccccc3-4)c2)cc1", "CCC(O)(Cc1c(O)c2c(c(O)c1CO[C@H]1C[C@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](C)NC(=O)c3ccncc3)[C@H](O)[C@H](C)O1)C(=O)c1c(OC)cccc1C2=O)C(C)=O", "c1ccc(-c2cccc(N(c3ccc(-c4ccc(-c5cccc6ccc7nc(-c8ccccc8)oc7c56)cc4)cc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c2)cc1", "CCN1/C(=C/C=C2\\CCC(/C=C/C3=[N+](CC)c4ccc(C)cc4C3(C)C)=C2Oc2ccc([I-]c3ccc(OC)cc3)cc2)C(C)(C)c2cc(C)ccc21", "CCNC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)N2CCC(NC(=O)CCCCCNC(=O)CSC(C)=O)CC2)C1", "C1=CC2c3ccc4c5ccccc5n(-c5cc(-c6ccccc6)cc(-n6c7ccccc7c7cc8c(cc76)c6ccccc6n8-c6ccccc6)c5)c4c3N(c3ccccc3)C2C=C1", "C=C/C=C(C(\\C#N)=C/C)/N(c1ccccc1)c1ccc2cc3c(cc2c1)C1(c2ccccc2-c2ccccc21)c1cc2cc(N(c4ccccc4)c4ccccc4C#N)ccc2cc1-3", "C/C=C\\C=C(/C)c1ccc(-c2c3ccc(-c4cccs4)cc3c(-c3ccccc3)c3c(-c4ccc(C5=CC=C[B]5)cc4)c4ccc(C5=CC=C[B]5)cc4c(-c4ccccc4)c23)cc1", "c1ccc(N(c2ccc(-c3nc(-c4ccc(N(c5ccccn5)c5ccccn5)cc4)nc(-c4ccc(N(c5ccccn5)c5ccccn5)cc4)n3)cc2)c2ccccn2)nc1", "[2H]c1ccc2c(c1)c1cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc6c(c5)c5cc([2H])ccc5n6-c5ccccc5)ccc43)ccc1n2-c1ccccc1", "c1ccc(-c2ccc3c4c2-c2ccc(-c5ccc(N(c6ccccc6)c6cccc7c6oc6ccccc67)cc5)cc2C4(c2ccccc2)c2ccccc2N3c2ccccc2)cc1", "O=C(C=Cc1ccc(Cl)cc1)NC1CCCCC1NC(=O)C=Cc1ccc(Cl)cc1.O=C(C=Cc1ccccc1)NC1CCCCC1NC(=O)C=Cc1ccccc1", "c1ccc(-c2ccc3c(c2)Oc2ccccc2C32c3ccccc3-c3ccc(N(c4ccc5c6ccccc6n(-c6ccccc6)c5c4)c4ccccc4-c4ccccc4)cc32)cc1", "C1=c2c(n(-c3ccccc3)c3ccccc23)=CC2c3ccccc3N(c3cccc(-c4cccc(-n5c6ccccc6c6ccc7c8ccccc8n(-c8ccccc8)c7c65)c4)c3)C12", "c1ccc(C(c2ccccc2)(c2ccccc2)c2cc(-c3ccc4oc5ccccc5c4c3)cc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)c2)cc1", "C1=CC2c3ccccc3N(c3ccc(-n4c5ccccc5c5c(-c6ccccc6)c6c7ccccc7n(-c7ccc(-n8c9ccccc9c9ccccc98)cc7)c6cc54)cc3)C2C=C1", "CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1/N=C\\c1cc(C2=C/C(=C(\\c3ccccc3)c3cccn3B(F)F)N=C2)cs1", "c1ccc(-c2cc(N(c3ccccc3)c3ccc4c(c3)-c3ccccc3C43c4ccccc4-c4c(N(c5ccccc5)c5ccccc5)cccc43)cc3c2oc2ccccc23)cc1", "COCCOCCOCCOc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(CNS(=O)[O-])c4OC)c4ccccc34)ccn2)cc(OC)c1", "c1ccc(-c2ccc(N(c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4N(c4ccccc4)c4ccccc43)c3ccccc3-c3ccc4oc5ccccc5c4c3)cc2)cc1", "c1ccc(-c2ccc(N(c3cc4c(c5oc6ccccc6c35)-c3ccccc3C4(c3ccccc3)c3ccccc3)c3cccc4c5ccccc5n(-c5ccccc5)c34)cc2)cc1", "CN1COC2(C(O)=Nc3ccccc32)C1C1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c2-c2ccccc2)C=C1", "Cc1ccc(-c2ccc3c(c2)C(CCCOCCSC2OC(O)C(O)C(O)C2O)(CCCOCCSC2OC(CO)C(O)C(O)C2O)c2cc(C)ccc2-3)cc1", "c1ccc2cc(-c3ccc(-c4ccc(N(c5ccc(-c6ccc(-c7cc8ccccc8c8ccccc78)cc6)cc5)c5ccc(-c6nc7ccccc7o6)cc5)cc4)cc3)ccc2c1", "C=C(C)C(=O)OCC(COC(=O)C(=C)CC(C)(C)C(=O)OCC(COC(=O)C(=C)C)OC(=O)c1ccccc1-c1ccccc1)OC(=O)c1ccccc1-c1ccccc1", "C=C(Cc1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(OCCCCC(=O)O)c1)c1cc2c(cc1OC)C(=O)N1c3ccccc3C[C@H]1C=N2", "c1ccc(N(c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc(-n3c4ccccc4c4ccccc43)c2)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1", "CC1(C)c2ccccc2-c2ccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)n4)c4c5ccccc5c5ccccc5c4c3)cc21", "Cc1nn([C@@H]2CCCCO2)c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(NCCN(C)CCOC(=O)C(NC(=O)OC(C)(C)C)C(C)C)c12", "c1ccc(-c2nc3ccc4ccc(-c5ccc(-c6ccc(N(c7ccc(-c8cc9ccccc9c9ccccc89)cc7)c7ccccc7-c7ccccc7)cc6)cc5)cc4c3o2)cc1", "C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@]2(C)C3=O)O1.C=C(C)[C@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@]2(C)C3=O)O1", "C1=CC2=C(c3ccccc3)NC(n3c4ccccc4c4c5c6ccccc6c(-c6ccc7c(c6)c6ccc8ccccc8c6n7-c6ccccc6)cc5c5ccccc5c43)NC2C=C1", "CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@@H]1C.C[C@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)/C=C/c1ccc(Cl)cc1N", "c1ccc(-c2cccc(C3=NC(c4ccc(-n5c6ccccc6c6cc7c(-n8c9ccccc9c9ccccc98)cccc7cc65)cc4)N3c3cccc(-c4ccccc4)c3)c2)cc1", "C1=C(c2cccc(-c3ccc4c(c3)C3(c5ccccc5Oc5ccccc53)c3c-4c4ccccc4c4ccccc34)c2)NC(c2ccccc2)N=C1c1ccc(-c2ccccc2)cc1", "C1=CC(c2cccc(-n3c4ccccc4c4c5c(ccc43)-c3ccc4c(c3C53c5ccccc5Oc5ccccc53)c3ccccc3n4-c3cccc(-c4ccccc4)c3)c2)=CCC1", "c1ccc(-c2ccccc2-c2ccc3c(c2)c2cc4c(cc2n3-c2ccccn2)-c2cc3c(cc2CC4)c2cc(-c4ccccc4-c4ccccc4)ccc2n3-c2ccccn2)cc1", "CC1(C)c2cc(N(c3ccccc3)c3ccccc3-c3ccccc3)ccc2-c2sc3c(c21)C(C)(C)c1cc(N(c2ccccc2)c2cccc4c2oc2ccccc24)ccc1-3", "C=CCOC(=O)C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21", "COC(=O)[C@@H]1CCCN1Cc1cc2nc(-c3cccc(-c4cccc(-c5nc6cc(CN(C)[C@@H]7CCC[C@@H]7O)c(OC(F)F)cc6o5)c4C)c3C)oc2cc1OC(F)F", "CN1COC2(C(=O)Nc3ccccc32)C1c1cc2[nH]c1c(-c1ccccc1)c1nc(c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc([nH]4)c2-c2ccccc2)C=C3)C=C1", "C=C1CC(c2ccc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc2)=NC(c2ccccc2)=NC1c1cccc2c1Oc1ccccc1C21c2ccccc2-c2ccccc21", "c1ccc(-c2ccccc2N(c2ccccc2)c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccc(N(c4ccccc4)c4ccc5oc6ccccc6c5c4)cc32)cc1", "c1ccc(-c2cccc(-c3ccccc3N(c3cccc4c3-c3ccccc3C43c4ccccc4N(c4ccccc4)c4ccccc43)c3cccc4c3oc3ccccc34)c2)cc1", "CCOC(=O)CN1CCN(C(=O)NC2(c3ccccc3)CCN(CCC3(c4ccc(Cl)c(Cl)c4)CCN(C(=O)c4cc(-c5cn[nH]n5)ccc4OC)C3)CC2)CC1", "c1ccc(-c2cccc(N(c3ccc(-c4cccc5c4C4(c6ccccc6Oc6ccccc64)c4ccccc4-5)cc3)c3ccc4c5ccccc5n(-c5ccccc5)c4c3)c2)cc1", "c1ccc(-c2ccc(N(c3ccc4oc5cc6c(cc5c4c3)-c3ccccc3C6(c3ccccc3)c3ccccc3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)cc1", "CCC(CC[NH+](C)CCS(N)=O)C(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4ccc(-c5cnn(CCOC)c5C)c(F)c4F)n3C)cc2Cl)CC1", "Cc1c(OCCCN2CCC(F)CC2)cccc1-c1cccc2c1CC[C@@H]2Oc1cc(OCc2cc(C#N)cc(C#N)c2)c(CN2CCC3(C2)NC(=O)NC3=O)cc1Cl", "CC1(C)c2cccc(-c3ccc(-c4ccc(-c5cc(-c6cccc7oc8ccccc8c67)nc(-c6ccccc6)n5)c5ccccc45)c4ccccc34)c2-c2c1ccc1ccccc21", "O=C(Cl)CCl.[C-]#[N+]c1c[nH]c(=O)c(NC2CCC(NC(=O)OC(C)(C)C)CC2)c1.[C-]#[N+]c1cnc2c(c1)N(C1CCC(NC(=O)OC(C)(C)C)CC1)C(=O)CO2", "CCCCC1=C(C)c2nc1cc1[n-]c(c(C)c1CCCC)c(-c1cccs1)c1[n-]c(cc3nc(c2-c2cccs2)C(C)=C3CCCC)c(CCCC)c1C.[Zn+2]", "CCc1c2c(nc3ccc(OC(=O)N(C)CCNC(=O)c4nnc(-c5cc(C(C)C)c(O)cc5O)n4-c4cccnc4)cc13)C1CC3=C(COC(=O)C3(O)CC)C(=O)N1C2", "O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCc2ccc(N3c4oc5cc(=O)ccc-5cc4-c4[nH]c5ccccc5[n+]4[B-]3(F)F)cc2)CCN(CC(=O)O)CC1", "c1ccc(C2(c3ccccc3)c3ccccc3-c3cc(N(c4ccc(-c5cccc6oc7ccccc7c56)cc4)c4ccc(-n5c6ccccc6c6ccccc65)cc4)ccc32)cc1", "CC1(C)c2ccccc2-c2cc3c(cc21)C1C=C(c2ccc4sc5c(-c6cc(-c7ccc8c(c7)oc7ccccc78)nc(-c7ccccc7)n6)cccc5c4c2)CCC1C3(C)C", "c1ccc(-n2c3ccccc3c3ccc(N4c5cccc(c5)-c5cccc(c5)N(c5cccc6c7ccccc7n(-c7ccccc7)c56)c5cccc(c5)-c5cccc4c5)cc32)cc1", "c1ccc(-c2nc(-c3cccc4c3oc3ccc(-c5ccc6c(c5)-c5cc7c(cc5C65CCCCC5)-c5ccccc5C75CCCCC5)cc34)nc3sc4ccccc4c23)cc1", "CN(C)C(=O)c1ccc(C2=c3ccc([nH]3)=C(c3ccc(C(N)=O)cc3)c3ccc([nH]3)C(c3ccc(C(N)=O)cc3)=c3ccc([nH]3)=C(c3ccc(C(N)=O)cc3)c3ccc2[nH]3)cc1", "CC1(C)c2ccccc2-c2c(-c3cccc4c5c6ccccc6c6ccccc6c5n(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccc7ccccc7c6)n5)c34)cccc21", "c1ccc(-c2cc(-c3ccccc3)cc(-n3c4c(c5ccccc53)-c3ccccc3N(c3ccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc3)c3ccccc3-4)c2)cc1", "CC1(C)c2cc3c(cc2-c2c1ccc1ccccc21)c1ccccc1n3-c1cc(-c2ccc3ccc4ccccc4c3c2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1", "c1ccc(-c2cc(-c3ccccc3)cc(C3NC(c4ccc(-n5c6cc7c(ccn7-c7ccccc7)cc6c6c7ccccc7c7ccccc7c65)cc4)=Nc4ccccc43)c2)cc1", "C=C/C(c1cc(-c2cccc3ccccc23)nc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5ccccc5)cc4)ccc32)n1)=c1/ccccc1=C", "c1ccc(-c2ccc(-c3nc(-c4cccc(-c5ccc6c7ccccc7n(-c7cccc(N(c8ccccc8)c8cccc9ccccc89)c7)c6c5)c4)nc4ccccc34)cc2)cc1", "C1=CC(c2ccc(-n3c4ccccc4c4ccc(-n5c6ccccc6c6ccccc65)cc43)cc2)CC=C1n1c2ccccc2c2ccc(-n3c4ccccc4c4ccccc43)cc21", "Cc1c(C(N)=O)nc2n1C1CC(C1)c1cc(F)c(C#C[C@@]3(O)CCN(C)C3=O)cc1-2.Cc1c(C(N)=O)nc2n1C1CC(C1)c1cc(F)c(C#C[C@]3(O)CCN(C)C3=O)cc1-2", "c1ccc(-c2ccc(N(c3ccc(-c4ccc5ccccc5c4)c(-c4ccccc4)c3)c3ccc4cccc(-c5ccc6ccc7nc(-c8ccccc8)oc7c6c5)c4c3)cc2)cc1", "c1ccc(-c2ccc(N3c4ccccc4C4(c5ccccc53)c3ccccc3N(c3ccc(-c5cccc6c5oc5ccccc56)cc3)c3ccc(-c5ccccc5)cc34)cc2)cc1", "Cc1[nH]c(/C=C2\\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCCOCCOCCOCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O", "c1ccc(N(c2ccccc2)c2ccc(N(c3ccc(-c4ccc(-c5c6ccccc6nc6c5ccc5cccnc56)c5ccccc45)cc3)c3ccc4ccccc4c3)cc2)cc1", "c1ccc(-c2cccc(N(c3ccc4c(c3)C3(c5ccccc5-c5ccc(N(c6ccccc6)c6ccccc6)cc53)c3ccccc3-4)c3ccc4oc5ccccc5c4c3)c2)cc1", "c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(N(c4ccc(-c5ccccc5-n5c6ccccc6c6ccccc65)cc4)c4cccc5oc6ccccc6c45)cc32)cc1", 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"CCCOc1ccc(Br)cc1/C=C/c1n[nH]c(=O)c(C#N)c1C", "O=C(CC(=O)Nc1cccc(C(F)(F)F)c1)/N=c1/ccn(O)c(Cl)c1", "O=C(NN=Cc1nnc(Nc2ccc(Cl)cc2)s1)c1ccccc1O", "CCOP(=O)(Oc1ccc(Cl)cc1Cl)N(CC)c1ccccc1", "CCC1(CC)CC(NC(=O)c2cc(Cl)cc(Br)c2)CCO1", "C[C@H](O)[C@H]1N=C(c2ccccn2)c2cc(Br)ccc2N(C)C1=O", "CN(Cc1ccc(Br)cc1Cl)C1CCC2(CC1)OCCO2", "CN(Cc1sc2ccccc2c1Cl)C(=O)c1cnc2nc[nH]n2c1=O", "NC1=Nc2ccc(C(F)(F)F)c(Cl)c2C(c2c(F)cccc2F)=NC1", "CNC(=O)c1cn(C(C)c2ccc(C#N)cc2)c(C)c(Br)c1=O", "CCn1ccc(C(C)NC(=O)c2c(I)cnn2C)n1", "COc1ccc2ccccc2c1/C=C1/SC(=S)N(CCC(=O)O)C1=O", "Cn1ccc(CNC(=O)CCCn2cc(I)cn2)n1", "COCCNCc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl", "Cc1nc(C(=O)O)nc(NC(C)C)c1Sc1ccccc1Cl.Cl", "CCN(CCC(=O)c1ccc(Br)cc1Cl)CC1CCCO1", "CCCC1(C(=O)O)CCN(C(C)c2ccc(Br)cc2Cl)C1", "NC(=O)NN=Cc1cc(Br)ccc1OCC=Cc1ccccc1", "Cc1ccccc1-c1n[nH]c(=S)n1/N=C/c1cc([N+](=O)[O-])ccc1Cl", "O=C(COc1ccc(Br)cc1Cl)NC1CCCCCCC1", "O=C(Cc1ccccc1)NCC(=O)N/N=C/c1cccc(Br)c1", "CCc1nc2c(C)cc(Br)cn2c1C(=O)Nc1ccccc1O", "O=C(O)c1cc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)cs1", "Cc1c(-c2cccs2)n(S(=O)c2ccc(F)cc2F)c2ccccc12", "O=S(=O)(c1ccccc1C(F)(F)F)N1CC=C(c2cccs2)CC1", "CC1CC(=O)NN=C1c1ccc(NC(=O)SCC(Cl)CCl)cc1", "O=S(=O)(c1ccccc1)N(c1ccccc1)S(=O)(=O)c1ccccc1", "N/C(=N/OC(=O)c1ccc(OCC(F)(F)F)nc1)c1cccc(Cl)c1", "O=C(NCc1ccncc1)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1", "Cc1nn(C)c(Cl)c1S(=O)(=O)NC1(c2ccc(Cl)cc2)CCC1", "COCC(=O)c1ncnn1Cc1ccc(-c2noc(C(F)(F)F)n2)s1", "CCN(/C=C/C=C(C#N)C#N)CCOC(=O)c1ccccc1Br", "CCn1ccc(CN(C)C(=O)c2c(I)cnn2C)n1", "Cc1ccc(-c2nc3ccc(Br)cn3c2CC(N)C(=O)O)cc1", "O=[N+]([O-])c1c(NCc2ccc(OCC(F)(F)F)nc2)nc2sccn12", "O=C1CN(c2ccc(NC(=O)c3ccccc3Br)cc2)CCN1", "O=C(Cc1csc(-c2ccc(F)cc2)n1)N/N=C\\c1ccc(Cl)cc1", "CNC(=O)Nc1cccc(NC(=O)/C=C/c2ccccc2Br)c1", "Nc1ccc2c(c1)C=NCCN2C(=O)COc1ccc(Br)cc1", "CCOc1cc(Cl)c(CNc2cc(Cl)cc(Cl)c2)cc1OCC", "CC/N=C(\\NCC)S[C@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O", "O=C(CSc1n[nH]c(=O)[nH]c1=O)N/N=C/c1cccc(C(F)(F)F)c1", "CC1=[C-]C(C)C(C)=C1C.Cl.Cl.[Cr+2].[c-]1ccc2ccccc2n1", "COc1ccc2cc(CNc3cnn(C)c(=O)c3Br)ccc2c1", "COC(=O)CN1CCN(c2cc(Br)cc(F)c2C(N)=O)CC1", "CC1Cc2cc(C(O)(c3cccs3)C(F)(F)F)ccc2NC(=S)O1", "COCCNCCNC(=O)c1csc(-c2ccc(Cl)cc2Cl)n1", "Nc1cc(Br)ccc1S(=O)(=O)N1CCN2CCCCC2C1", "CC1CC(c2cc(Br)cc(C(F)(F)F)c2)(c2nncn2C)C1", "CCOCCOc1cccc(CNc2cc(Cl)c(Cl)cc2Cl)c1", "Brc1cccc(C2CC2)c1.O=C(O)Nc1nc2ccccc2[nH]1", "Cc1noc2ncc(CN3CC(O)(c4cccc(Br)c4)C3)cc12", "CC(C)C1CCC(Br)C(Cc2cc(Cl)ccc2[N+](=O)[O-])C1", "O=C[O-].O=C[O-].O=C[O-].[Pu]", "COc1cc2ncnc(Nc3ccc(C)cc3Br)c2cc1OC", "O=C(CCC(=O)Nc1ccc(Br)cc1)N/N=C\\c1ccccc1", "CCOc1cc(/C=N/Nc2ccccc2)c(Br)cc1OCC#N", "C=C/C=C\\C(CBr)=C(/C)c1cn(-c2ccc(C(=O)O)cc2)nn1", "NCCN[C@H]1CCN(c2nc3c(Br)cnn3c(N)c2Cl)C1", "C/N=C(\\N)N(c1cc2ccccc2o1)c1cc(Br)ccc1OC", "COc1ccc(CCC(=O)Nn2cnc3ccccc32)cc1Br", "COP(=O)(c1ccc(N(C)C)cc1)C(O)c1c(Cl)cccc1Cl", "CN(C)c1ccc(/C=C(\\C#N)C(=O)NCc2ccco2)cc1Br", "COc1ccc(-c2cnsc2-c2cc(OC)c3c(c2)OCO3)cc1S", "COc1ccc(Br)c(C(=O)NCC2(CCl)CCCCC2)c1", "O=C(O)COc1ccccc1C=NNc1ncc(C(F)(F)F)cc1Cl", "NC(=O)Cc1nc2ccccc2n1C[C@H](O)c1cccc(Br)c1", "CCc1ccccc1NC(=O)C(=O)N/N=C/c1cccc(Br)c1", "CC(NC(=O)c1ccc(Br)s1)C(=O)N1CCC(CN)CC1", "Cc1c(CCC(=O)O)nc2c(=O)[nH]c3cc(C(F)(F)F)c(Cl)cc3n12", "[Ir].[c-]1cccc2c1-c1ncccc1CC2", "N#C/C(=C/c1ccc2ncccc2c1)c1nc(-c2ccc(Cl)cc2)cs1", "Fc1ccc(COc2c(Cl)cc(/C=N/c3ccccc3)cc2Cl)cc1", "O=C(Cc1csc(NC(=O)c2ncccn2)n1)Nc1cccc(Cl)c1", "Cc1cc(/C=C2\\NC(=O)N(C)C2=O)c(C)n1-c1ccc(Br)cc1", "C[C@H](Oc1ccc(Br)cc1)C(=O)NCc1nc2ccccc2[nH]1", "O=C(COc1ccc(Cl)cc1Br)NC1CCCCCCC1", "O=C(Nc1ccc(Cl)cc1F)c1cccnc1SCc1ccncc1", "CCOc1ccccc1NCc1cc(=O)n2cc(Br)ccc2n1", "CS(=O)(=O)OCC[C@@H]1CN(c2ccc3c(n2)NC(=O)CS3)C(=O)O1", "CO[P@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc(Cl)cc1Cl", "CSc1ncc(Cl)c(C(=O)NNC(=O)c2ccc3ccccc3n2)n1", "Cc1nonc1NC(=O)c1ccc(S(C)(=O)=O)c(S(C)(=O)=O)c1C", "Cn1c(=O)n(CC(=O)NCc2cccc(Br)c2)c2ccccc21", "Nc1cc(S(=O)(=O)N2CCC(N3CCCC3)C2)ccc1Br", "OC1CCc2cnn(Cc3coc(-c4ccc(Br)cc4)n3)c2C1", "CCC(C)/N=C1\\NC(=O)C(CC(=O)Nc2cccc(Cl)c2Cl)S1", "NCCNc1c(F)cc2c(=O)c(C(=O)O)c(Cl)n(C3CC3)c2c1Cl", "COc1cccc(C2(c3cccc(Br)c3)N=C(N)N(C)C2=O)c1", "CC1CCCC(NC(=O)COc2ccc(Br)cc2Cl)C1C", "Fc1cc(F)cc(-c2c(CCl)nnn2-c2ccccc2C(F)(F)F)c1", "Nc1ccc(Br)cc1S(=O)(=O)N1CCCN2CCCC2C1", "COc1ccccc1C(=O)NNC(=O)c1ncc(Cl)cc1C(F)(F)F", "CN1OC2(CC(c3ccccc3)Oc3ccc(Br)cc32)N=C1N", "CC(NC(=O)C(=O)N/N=C\\c1cccc(Br)c1)c1ccccc1", "Cl.O=C(Nc1ncc(Cc2ccccc2Cl)s1)C1CNCCO1", "CCOC(=O)c1c(NC(=O)CCC(=O)O)[se]c2c1CCCC2", "Cc1nc(-c2ccccn2)nc(SCC(=O)c2ccc(F)cc2)c1Cl", "COC(=O)c1nc(-c2c(F)cc(N)c(F)c2F)cc(NC(C)=O)c1Cl", "Cc1ccc(-c2ccc(/C=C3/SC(=S)N([C@@H](C)C(=O)O)C3=O)o2)cc1", "C=C(c1ccc(C=O)cc1)c1sc(Nc2ccc(Cl)c(F)c2)nc1N", "Cc1ccccc1S(=O)(=O)Nc1csc(-c2ccc(C(=O)O)cc2)c1", "CCc1nc2ccc(Br)cn2c1C(=O)Nc1cccc(OC)c1", "O=C(CC(=O)N/N=C/c1cccc(Br)c1)NCc1ccccc1", "CNC1CCN(C(=O)CN(C)C(=O)c2ccc(Br)s2)CC1", "COc1ccc(/C=C(/Sc2nc3ccccc3s2)C(=O)O)cc1OC", "N#Cc1cc(S(=O)(=O)Nc2cnn(Cc3cccnc3)c2)ccc1Cl", "C/C(=N/NC(=O)CNC(=O)c1ccc(Br)cc1)c1ccccc1", "COc1ccc(C(=O)N(CCCl)C2CCCCC2)cc1Br", "CC(=O)N(C(=O)Cc1ccccn1)c1cc(Br)cc2c1NCC2", "COc1cc2c(c([N+](=O)[O-])c1)C=C(C)C1(O2)Sc2ccc(C)cc2S1", "CCc1ccc(S(=O)(=O)NCC#Cc2cccc(C(F)(F)F)c2)s1", "CC(C)(C)OC(=O)N1CCC(c2cc(Cl)cc(Br)c2)CC1", "CC1(O)CCCC(n2nc(I)c3c(N)ncnc32)C1", "C=CCNC(=O)c1cccc(C(=O)Nc2ccc(Br)c(C)c2)n1", "COC(=O)c1sccc1NS(=O)(=O)c1cccc(-c2ccccc2)c1", "O=C(CCNS(=O)(=O)c1cccs1)OCCOc1ccccc1F", "COC(=O)C(CC(=O)Oc1ccccc1)Sc1nc2ccccc2s1", "CCOC(=O)C1(Nc2ccc(Cl)c(Br)c2)CCC(C)CC1", "CCC(NC(=O)c1cc(-c2ccco2)[nH]n1)c1ccc(Br)cc1", "Nc1ncc(Br)cc1S(=O)(=O)N1CCCC1C1CCCC1", "O=C(OCc1ccccc1)c1ccccc1NS(=O)(=O)c1cccs1", "Cc1nc(Cl)sc1S(=O)(=O)N[C@@H]1CCCN(c2ncccn2)C1", "Cc1cc(NCc2c(Cl)cccc2Cl)n([C@H]2CCS(=O)(=O)C2)n1", "CCCC(C(N)=S)N1CCN(C(=O)c2ccc(Br)o2)CC1", "CCC(N)C(c1ccc(Br)s1)N1CC(=O)NC(=O)C1(C)C", "CON(C(=O)c1c(F)cccc1F)[C@H](C)Cc1ccc(Cl)cc1Cl", "C=C/C=C(\\C=C)OCCNC(=O)/C(C#N)=C/c1cccc(Br)n1", "COc1cc(Cl)ccc1C(=O)NNC(=O)c1ccc(C(F)(F)F)nc1", "CC(C)(C)N1CC(NC(=O)NCc2ccsc2Br)CC1=O", "O=C(Cn1c(NCCO)nc2ccccc21)c1cccc(Br)c1", 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"C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O", "C#C.CC.CC.CNC(=O)c1ccc(O)c(O)c1Cl.COC(=O)C1=C(C[N+]2(C)CC3CCCC3C2)CS[C@@H]2[C@H](NC(=O)/C(=N\\OCC(=O)[O-])c3csc(N)n3)C(=O)N12.[Na+]", "O=C(OC[C@@H]1SC(OC(=O)C2C=CC(c3ccccc3)=CC2)[C@H](OC(=O)c2ccc(-c3ccccc3)cc2)[C@H]1OC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1", "Cc1cc2c(C(C)C)c(O)c(O)c(/C=N/[C@@H](Cc3ccc(O)cc3)C(=O)[O-])c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(/C=N/[C@@H](Cc3ccc(O)cc3)C(=O)[O-])c2c1O.[Na+].[Na+]", "CC1(C)CCC(CNCCNc2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4(F)CCN(CC#N)CC4)c(Cl)c3)c(Oc3cccc4[nH]ncc34)c2)=C(c2ccc(Cl)cc2)C1", "CC(C)(C)OC(=O)SCCC(=O)OCC(COC(=O)CCSC(=O)OC(C)(C)C)(COC(=O)CCSC(=O)OC(C)(C)C)COC(=O)CCSC(=O)OC(C)(C)C", "c1ccc(-c2ccc3ccc4c(-c5ccc(-c6ccc7sc8ccc(-c9ccc(-c%10ccc%11ccc%12c(-c%13ccccc%13)ccc%13ccc%10c%11c%13%12)cc9)cc8c7c6)cc5)ccc5ccc2c3c54)cc1", "C=CCOc1ccc2ccc(-c3ccc4c(N5C(=O)c6ccc(C(=O)OCC(O)CC)cc6C5=O)ccc(OCC=C)c4c3)cc2c1N1C(=O)c2ccc(C(=O)OCC(O)CC)cc2C1=O", "O=C(O)C1OC(Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)C2(O)CNCC(C3CC#CCCC4C=CC(=CC3)c3ccccc34)C(c3cc[nH]c3)CSSCOC2C1O", "Cc1cc(-c2cnc3c(NCCO)cc(Br)nn23)ccc1C(=O)CC1CC1.Cc1cc(-c2cnc3c(NCCO)cc(Oc4cccc(F)c4)nn23)ccc1C(=O)CC1CC1", "C=CC(=O)N1CC[C@@H](n2c(F)c(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1.C=CC(=O)O.CC(C)(C)OC(=O)N1CC[C@@H](n2c(F)c(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1", "O=C1c2ccccc2C(=O)N1[C@H]1CCC[C@H]2SCC(Cc3c(-c4[nH]c5ccccc5c4C[C@@H]4CS[C@@H]5CCC[C@H](N6C(=O)c7ccccc7C6=O)C(=O)N45)[nH]c4ccccc34)N2C1=O", "O=P1(c2ccccc2)N(c2ccccc2)c2ccc(-c3ccc(-c4ccc5c(c4)N(c4ccccc4)P(=O)(c4ccccc4)N5c4ccccc4)c4ccccc34)cc2N1c1ccccc1", "CSc1nc(-c2ccc(F)cc2C)c2c(C#N)cn(COCC[Si](C)(C)C)c2n1.Cc1cc(F)ccc1-c1nc(S(C)(=O)=O)nc2c1c(C#N)cn2COCC[Si](C)(C)C", "CC(=O)OCC1OC(OC2OC=CC3C(OC(C)=O)CC(C)(OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)C23)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O", 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"COc1ccc(CN2CCc3nc(-c4ccccc4)ncc3C2)c(Cl)c1O", "Cc1csc(C)c1NC(=O)NSN(c1cnn(C)c1)C1CCOCC1", "CCc1ccc(NC(=O)Nc2cccn(Cc3ccccc3Cl)c2=O)cc1", "Cc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1-c1cccc2c1CCN2", "COc1cnc2nc(-c3cc(NC(=O)c4oc(C)nc4C)ccc3F)cn2c1", "O=C(Nc1cccc(Cl)c1)c1ccc(N[C@H](CCO)c2ccccc2)nc1", "Cc1nccn1-c1ccc(CNC(=O)C2CC(=O)N(c3nccs3)C2)cc1", "CN(C)C(=O)N1CCc2c(cncc2C(=O)Nc2nc3ccccc3s2)C1", "CC(=O)N(c1nc(/C=N\\NC(=O)c2ccc[nH]2)cs1)c1cccc(C)c1C", "CCOC(=O)[C@]1(CC)C[C@@H]2CC[C@H]1N2S(=O)(=O)c1ccc(C(=O)O)cc1", "CCOC(=O)Cn1nc(C)c(CC(=O)NCc2ccc(F)cc2Cl)c1C", "Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1/C=N\\NC(=O)C(N)=O", "COc1nc2sc(-c3cccc([C@H](C)NC(C)=O)c3)nc2c2c1ncn2C", "O=C1Nc2ccc(-c3cncc(NCCc4ccccc4O)c3)cc2C1(F)F", "N#Cc1cc(NCc2ccc(-c3cccnc3)cc2)nc2ccc([N+](=O)[O-])cc12", "O=C(NC1(C(=O)O)CCOCC1)c1ccc(S(=O)(=O)C2CCCC2)cc1", "COCC(F)(F)c1ccc(Oc2ncccc2-c2cccc3ccnn23)cc1", "N#Cc1ccc(Cn2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)n2)cc1", "N#Cc1ccc(-c2cccc(-c3ccc(C#N)cc3)c2-c2ccc(C#N)cc2)cc1", "NC(=O)N1C[C@H]2C[C@@H]1CN2Cc1ccc(Oc2nc3ncccc3s2)cc1", "CCCN1C(=O)c2[nH]nc(-c3cc(Cl)ccc3O)c2C1c1ccc(C)cc1", "O=C(O)c1ccc(-c2cnc3c(c2)N(Cc2cc(F)ccc2F)CCN3)cc1", "N#Cc1ccc2c(c1)n(Cc1cccc(Cl)c1)c(=O)n2C1CCC(O)CC1", "Cl.Cl.Cl.N#Cc1cn(CCN2CCCC2)c(C2CCNCC2)n1", "CC1(C/N=C(\\N)N2CCCCC2)CCCCC1O.I", "O=C(O)C(=O)O.OC1CCN(CCOCCc2ccc3ccsc3c2)C1", "Cc1cccc(NC(=O)Nc2nc(CC(=O)NCc3ccncc3)cs2)c1", "CC(C)Oc1ccc(Nc2ccc(C(=O)Nc3cccc(Cl)c3)cn2)cc1", "Cc1ccc(Nc2ccc(NC(=O)CCOc3ccccc3)cn2)cc1Cl", "Cc1cccc(C(=O)N2CCC[C@@H]2c2ncc(Cc3cccc(Cl)c3)o2)n1", "O=C(Nc1ccc2nc(-c3c4cccccc-4[nH]c3=O)[nH]c2c1)c1ccncc1", "Cc1noc(C)c1CN(C)C(=O)NCCCSCc1ccccc1Cl", "CC(NC(=O)c1ccccc1SCC(N)=O)c1ccc(-n2cncn2)cc1", "CCC1c2[nH]ncc2C(CC)N(S(=O)(=O)c2ccc(Cl)cc2)C1CC", "C=CCN(C(=O)CSc1nnnn1-c1ccccc1OC)c1ccccc1", "COc1ccccc1CNc1cncc(C(=O)NCc2ccc(Cl)cc2)c1", "COc1ccc(Nc2cc(-c3c(C(C)C)nc4c(Cl)cccn34)co2)cc1", "CN(C)CCn1ccc2cc(NC(=O)c3cc4cc(Cl)ccc4o3)ccc21", "Cc1ccc(-n2nnnc2SCC(O)COc2ccc(C#N)cc2)c(C)c1", 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"CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCN(C)CCNC(=O)C[C@H](O)C[C@@H](O)CC[C@@H]1C2C(=C[C@H](C)CC2OC(=O)C(C)(C)CC)C=C[C@@H]1C", "CC=C(C)C.CCCCCCCCCC[CH-]OC(=O)CCCCCNCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.[Rb+]", "CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)OC(CO/C=C\\CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C", "CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)OC(CO/C=C\\CCCCCCCC/C=C\\CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C", "CCCCOC(=O)C(CC(C)(C)C)C(C)(C)C(C)(C)C(C)(C(=O)OCCN(C)C)C(C)(C)C(C)(C)C(C)(C(=O)OCC[N+](C)(C)CCCS(=O)(=O)O)C(C)(C)C", "CCCCCCCCCCCCCCCCCCCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NCC(=O)C(C)(C)CC(=O)[C@@H](N)Cc1cnc[nH]1)C(N)=O", "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCC(=O)OC(COCCCCCCCC/C=C\\C/C=C\\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C", "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC(=O)OC(COCCCCCCCC/C=C\\CCCCC)COP(=O)(O)OCCN", "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC(=O)OC(COCCCCCCCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C", "Oc1c(Br)cc(-c2cc(Br)c(O)c(Br)c2)cc1Br.Oc1c(Cl)cc(-c2cc(Cl)c(O)c(Cl)c2)cc1Cl"]}
\ No newline at end of file
diff --git a/data/sample/consensus_binnedSpec.pkl b/data/sample/consensus_binnedSpec.pkl
deleted file mode 100755
index 5019b5379e76bec1a4dfbb344022b088b5199738..0000000000000000000000000000000000000000
Binary files a/data/sample/consensus_binnedSpec.pkl and /dev/null differ
diff --git a/data/sample/data.tsv b/data/sample/data.tsv
deleted file mode 100755
index 6d87c963b2510d2af729512d5427a8a4efa9cb88..0000000000000000000000000000000000000000
--- a/data/sample/data.tsv
+++ /dev/null
@@ -1,101 +0,0 @@
-	index	identifier	mzs	intensities	smiles	inchikey	formula	precursor_formula	parent_mass	precursor_mz	adduct	instrument_type	collision_energy	fold	simulation_challenge
-0	95930	MassSpecGymID0132861	95.04192,95.04993,99.96867,107.0377,107.04765,110.05499,110.06383,117.00639,122.05845,122.06321,123.04781,125.03965,138.05048,138.05658,139.06001,141.96056,143.95889,155.07524,166.05136,167.04041,167.05058,167.05782,186.94992,194.05225,210.05954,217.87234	0.043043043043043044,0.04704704704704705,0.03903903903903904,0.03903903903903904,0.03403403403403404,0.09009009009009009,0.23523523523523523,0.036036036036036036,0.13013013013013014,0.03903903903903904,0.05805805805805806,0.03403403403403404,0.1091091091091091,0.4044044044044044,0.12012012012012012,0.03403403403403404,0.03903903903903904,0.05305305305305305,1.0,0.04904904904904905,0.03903903903903904,0.05805805805805806,0.036036036036036036,0.1881881881881882,0.09009009009009009,0.036036036036036036	COC1=CC2=C(C=C1)N(C(=O)C(O2)O)OC	XCSFLMDXLJMLBA	C10H11NO5	C10H12NO5	225.064324	226.0716	[M+H]+	QTOF	6.0	train	True
-1	129714	MassSpecGymID0193514	85.028282,97.028412,105.033272,109.028206,123.043823,127.038841,133.06456,145.049484,151.075378,165.054626,177.054703,179.070221,197.0811,231.066147,249.076263,267.086761,267.117157,301.107819,319.1185,585.362671	0.01656,0.01818,1.0,0.021869999999999997,0.035840000000000004,0.06483,0.020179999999999997,0.03179,0.12089,0.02331,0.02657,0.0559,0.51075,0.01532,0.21655000000000002,0.22580999999999998,0.017929999999999998,0.12198,0.19657,0.01366	C[C@]12C[C@]3([C@@H]4C[C@]1([C@@]4([C@@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC=CC=C7)O)O)O)O	LATYEZNGPQKAIK	C30H32O12	C30H33O12	584.1893739999999	585.19665	[M+H]+	Orbitrap	20.0	train	True
-2	41796	MassSpecGymID0051983	39.0228,45.0336,50.0156,51.0231,65.0386,66.0455,77.0386,78.0461,79.0547,106.0637	0.05805805805805806,0.27427427427427425,0.18618618618618618,0.7737737737737738,0.13713713713713713,0.03903903903903904,1.0,0.05805805805805806,0.06806806806806807,0.03903903903903904	CC(=O)NC1=CC=CC=C1OC	FGOFNVXHDGQVBG	C9H11NO2	C9H12NO2	165.079024	166.0863	[M+H]+	QTOF	70.0	train	True
-3	109754	MassSpecGymID0160384	55.017921,71.012825,71.049088,83.012703,85.028381,91.054222,99.044037,105.069901,109.064728,111.044113,113.023392,115.039078,115.05426,117.054787,117.069954,121.064949,129.069962,131.034027,133.064911,141.054672,143.08577,153.055405,153.069992,155.085602,157.06485,159.080627,170.072601,171.080826,181.06517,185.096451,187.112137,189.091278,195.08078,199.075729,203.107651,213.091461,231.102112,249.112518	0.021259999999999998,0.01931,0.0128,0.02367,0.021339999999999998,0.58233,0.01524,0.29129,0.00981,0.023,0.11222,0.7221299999999999,0.33391,0.0088,0.29159,0.01056,0.14846,0.041139999999999996,0.047,0.01321,0.051050000000000005,0.0148,0.13381,0.14929,0.03354,0.0203,0.010960000000000001,0.08465,0.17300000000000001,0.60101,0.07725,0.01312,0.01935,0.25871,0.015960000000000002,0.41981999999999997,0.58658,1.0	COC1=CC(=O)O[C@H]([C@@H]1O)CCC2=CC=CC=C2	VJCNEDVMYQCMBK	C14H16O4	C14H17O4	248.104854	249.11213	[M+H]+	Orbitrap	15.0	train	True
-4	222745	MassSpecGymID0402874	99.167496,113.097778,115.335938,119.141808,125.008331,125.690094,127.059288,137.149979,139.13652,143.372513,151.228439,154.137817,156.981537,166.137329,169.378571,175.024902,177.227325,179.180481,181.286774,182.351532,184.089722,184.853149,185.766586,187.042862,198.151428,203.174133,207.174896,209.955505,213.138031,215.817627,220.364807,221.241333,229.167969,233.405731,235.26358,239.173523,240.216827,251.301239,258.209656,261.220337,265.118286,269.204498,277.451508,278.189362,279.181549,284.200012,285.063232,291.247223,311.40567,325.27002,338.01062,339.500641,343.517487,346.267487,347.370392,349.523407,351.421936,352.206512,353.321503,361.403595,363.366425,364.51062,373.443726,375.475311,377.319214,378.195557,390.534393,391.231873,392.414368,394.026733,403.383942,405.48111,406.357147,407.443359,409.015411,415.43338,418.451355,422.309357,424.538208,435.235107,444.615417,445.252197,447.030334,448.500732,457.682129,458.316986,459.981293,461.491272,462.374512,463.476715,464.367188,467.504242,468.551819,478.328247,485.474335,486.641571,487.523041,500.688293,504.420837,505.381012,506.174591,514.003662,521.506653,522.440979,523.474487	9.462818320386248e-05,7.899279859148006e-05,0.0003050032762566317,0.00018367076078717507,0.015690892534377835,5.358692589891229e-05,0.00017454789005894885,5.71449482207976e-05,0.00017750390707797626,4.2582939509450794e-05,0.00021987987213892065,7.76524246408472e-05,8.10247902520191e-05,0.0026231467180702975,0.00032253619972258174,0.00014557328116400082,5.318707781269796e-05,7.336554473051612e-05,0.0001522767551743194,5.8821569415855814e-05,1.0,0.004634683246468594,0.00016585307349893373,0.000202695100724657,0.00015454447896814596,7.247220840995387e-05,8.854043914681099e-05,0.00019470908630845877,0.0001472822759413372,0.00021204059595774405,0.00020723331673383133,0.00012343135960329204,0.00015283066398534683,6.703602767194912e-05,0.00011886411679854427,0.00039721724870083884,0.0003194187667793506,0.00023347639310135972,0.004438533822701149,0.0001349101600196332,0.0003289251337678568,0.00016917932749621866,0.00015547252760731976,0.0006180385313501528,0.0002864030088370743,8.046603149952975e-05,0.0003052013997849901,0.00019685223708103253,0.00026754694789240066,0.00025288621417706504,8.527750349932309e-05,0.0010036547646781306,0.00010362194468416511,4.634831392703176e-05,0.00018432586417692102,7.676041008544733e-05,0.00011754948678917837,7.856447828607648e-05,0.00024297082703340572,0.00010832114544555539,0.0002658671062886341,0.00012261827777084453,0.00014407199531434994,0.0003624071045992577,0.00010957681194220029,0.00015545712287295843,0.00011374670745826251,0.0003053988661477673,0.0018849418279294813,7.49303987123569e-05,0.00010191426572479129,0.0002683371285451003,0.0004994773961337811,0.0002454087477919859,0.00033805946177655686,0.00018398210264550965,0.00011726552732566412,0.0002546892222893244,0.00012848610775935808,0.000175238736119677,6.640952585298875e-05,0.00013515278347072448,0.00011908871577374882,0.00015694434210820988,0.000435306515241047,0.0001758623609807193,0.00014830483599341982,0.0006607224126823293,0.0019174590425175538,0.000244955328816497,0.000749872695541375,0.00020758228355189447,0.0006952963191386374,9.171845324111705e-05,0.000956944163692215,0.0009489687665145143,0.00013184179742220482,0.00035993985076431277,0.9179913667101959,0.006776160500798829,0.0005182874480537649,0.00031151469585601906,0.008621235689480714,0.010100467341741992,0.0006589597414529214	CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C	SULIDBRAXVDKBU	C26H52NO7P	C26H53NO7P	521.348724	522.356	[M+H]+	Orbitrap		train	False
-5	182681	MassSpecGymID0271110	370.200989,376.247986	0.005,1.0	CC[N+]1(CC2(CCC(C34C2CC(C31)C56C4CC(C(C5)C(=C)C6O)O)O)C)[O-]	DEMQJEXKIJFBRD	C22H33NO4	C22H34NO4	375.242724	376.25	[M+H]+	Orbitrap		train	False
-6	129823	MassSpecGymID0193647	55.05407,65.038383,82.065025,83.048874,93.033226,120.044319,136.039078,163.050049,186.09111,189.06575,190.060852,202.06105,204.076889,214.059158,215.069138,216.077301,227.081619,229.09816,230.056335,241.097382,242.092972,243.063705,244.071686,246.123672,257.115662,258.123596,270.08728,272.103088,286.119293,328.165863	0.49546,0.13574,0.05327,1.0,0.39665999999999996,0.17345,0.06138,0.15583,0.059219999999999995,0.06103,0.06747,0.13716,0.38297,0.0593,0.2647,0.16192,0.13722,0.05295,0.131,0.0672,0.0687,0.0521,0.25896,0.21273,0.07399,0.14746,0.28416,0.16431,0.19129000000000002,0.07095	CC(C)/C=C\1/C2=NC3=C(C=CC=CO3)C(=O)N2C(C(=O)N1)C(C)C	CCHUDPANZXHQCS	C18H21N3O3	C18H22N3O3	327.158294	328.16557	[M+H]+	Orbitrap	45.0	train	True
-7	80673	MassSpecGymID0102883	149.06047,165.05499,188.07117,189.07855,190.07646,190.08456,206.08269,247.0771,275.07117,336.12683,354.13382,354.18814	0.07707707707707707,0.026026026026026026,0.1831831831831832,0.1981981981981982,0.016016016016016016,0.031031031031031032,0.037037037037037035,0.031031031031031032,0.03803803803803804,0.01901901901901902,1.0,0.024024024024024024	CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3	GPTFURBXHJWNHR	C20H19NO5	C20H20NO5	353.1263232	354.1335992	[M+H]+	QTOF	6.0	train	True
-8	119378	MassSpecGymID0178586	81.06992,83.0855,95.08551,97.1011,109.10131,111.11712,112.08708,114.09138,123.11675,125.13229,128.10687,135.08089,135.11749,142.12277,149.13243,155.07083,156.13806,170.1553,184.17017,198.18649,212.20129,226.2162,240.23245,254.24812,268.26379,282.27905,284.29559,285.29837,303.30511,304.30801,310.31061,321.31531,322.31885,338.34335,339.34528,340.35336	0.0152705,0.0219207,0.01951928,0.03162571,0.01688374,0.024425699999999998,0.018577859999999998,0.01572098,0.01473842,0.01334084,0.01500233,0.01808268,0.020207419999999997,0.01425956,0.01609202,0.02671574,0.01397649,0.0134657,0.0140219,0.01307552,0.01629066,0.0183778,0.01609627,0.01607357,0.01395166,0.015794060000000002,0.08143697,0.01555072,0.07813457,0.01781239,0.03321625,0.21010853999999998,0.046459200000000006,1.0,0.27097698000000003,0.04983396	CCCCCCCC/C=C\CCCCCCCCCCCC(=O)N	UAUDZVJPLUQNMU	C22H43NO	C22H44NO	337.334459839844	338.341735839844	[M+H]+	QTOF	10.0	train	True
-9	83221	MassSpecGymID0106437	271.09674,272.10101,273.10202,312.08658,312.09958,313.10757,313.15869,314.11063,315.11163,354.1015,355.11734	0.3863863863863864,0.07607607607607608,0.009009009009009009,0.012012012012012012,0.04504504504504504,1.0,0.016016016016016016,0.19119119119119118,0.031031031031031032,0.005005005005005005,0.1941941941941942	CC(=O)OC1=CC=C(C=C1)/C=C/C2=CC(=CC(=C2)OC(=O)C)OC(=O)C	PDAYUJSOJIMKIS	C20H18O6	C20H19O6	354.1103388	355.1176148	[M+H]+	QTOF	6.0	train	True
-10	58301	MassSpecGymID0074571	58.9949,62.0184,62.9899,65.0385,67.0542,77.0385,78.0134,78.0463,78.9943,79.0542,80.0619,85.0106,89.0385,90.0464,91.0542,92.062,93.01,93.0335,93.0699,94.0413,94.962,95.0491,97.0049,97.0107,99.0263,103.0542,104.062,105.0699,106.0413,107.049,108.0568,109.0048,109.0104,109.0646,110.0183,110.9662,111.0263,119.0492,119.0604,119.0855,120.0569,121.0105,121.0283,121.0648,122.0184,122.0362,122.0726,123.0263,123.044,124.0341,124.9821,126.0135,127.0154,134.0184,135.0262,136.0341,136.0518,137.0419,138.0134,138.0497,139.0212,141.0311,141.0368,142.9926,152.0292,152.9827,152.9923,153.0368,154.0079,154.0446,154.9982,155.0263,157.0082,166.9985,167.0258,167.9792,168.006,168.9871,169.0313,169.9857,169.9949,170.9933,173.0361,181.9947,182.9665,183.9742,184.9819,185.0267,185.0362,185.9898,186.9977,187.0423,187.051,197.0379,199.0518,200.0055,200.9775,201.0038,201.0134,201.058,202.9925,214.9928,215.0293,215.0467,216.0006,216.0275,216.9541,217.0083,217.0352,217.0624,218.0161,219.0239,230.9697,231.0238,232.0317,233.0395,234.9647,246.9647,247.055,248.9802,264.9751,278.9908,297.0014,311.017	0.00107296,0.0223155,0.00206035,0.01803409,0.00816381,0.0034131,0.00270147,0.012289369999999999,0.19566984999999998,0.020339160000000002,0.00248734,0.00248243,0.00243318,0.00111302,0.06269131,0.01476463,0.00481134,0.0139538,0.01038548,0.0085729,0.00509995,0.00683612,0.00249934,0.00306743,0.0032833899999999997,0.00950112,0.12575959,0.22072431,0.00213714,0.01704042,0.00234535,0.028733050000000003,0.00516702,0.00516996,0.00234402,0.0023910100000000003,0.00665054,0.00374232,0.00366251,0.0027276899999999996,0.00351829,0.00842851,0.00713701,0.03087927,0.02433167,0.01706949,0.01674009,0.07246296,0.01251085,0.01249431,0.7644514800000001,0.00254408,1.0,0.0013469600000000001,0.0083992,0.047019460000000006,0.0054604399999999996,0.25110703,0.01471204,0.043160119999999996,0.32063969,0.00390785,0.00232485,0.84426513,0.00323711,0.006424760000000001,0.00287478,0.0035030099999999995,0.00542369,0.00291495,0.00414774,0.0012492599999999999,0.03097047,0.0037662800000000003,0.00313479,0.03661376,0.00246604,0.06379222000000001,0.00652157,0.0076577799999999994,0.04908805,0.00254208,0.00585716,0.0052724700000000005,0.00217927,0.00331395,0.00558007,0.013255870000000001,0.02867771,0.0069479599999999996,0.009791349999999999,0.01470925,0.0017768500000000002,0.06326337,0.03392641,0.42348881,0.00449194,0.03428559,0.07034597,0.022308309999999998,0.01334136,0.00331355,0.0049438500000000005,0.00244993,0.023545609999999998,0.0105149,0.00899138,0.0120355,0.12415532000000001,0.01205037,0.0025413799999999998,0.05294228,0.01829323,0.00722544,0.06656029000000001,0.07201075,0.0035045,0.20375943,0.0162455,0.01356026,0.03890056,0.18724350999999997,0.14295637,0.02063779	CC1=C(C=CC(=C1)OP(=S)(OC)OC)S(=O)(=O)C	ZDHYERRNXRANLI	C10H15O5PS2	C10H16O5PS2	310.00982400000004	311.0171	[M+H]+	Orbitrap	45.0	train	True
-11	142421	MassSpecGymID0210637	43.017925,50.015148,51.022953,52.030788,53.038578,69.03344,79.017792,79.0233,80.025696,81.033463,93.057281,96.04435,97.028404,97.076065,104.049568,108.020584,109.076035,115.054314,116.062027,117.057335,128.062057,129.057419,129.06987,130.065247,132.044388,142.065186,143.04689,143.072968,143.093781,143.099564,144.056976,153.057343,153.071701,154.06514,156.044342,157.051956,160.076202,169.076538,169.960068,170.060135,170.077255,171.067993,171.975769,172.959961,181.052261,181.959946,182.955429,197.954941,198.054916,198.075836,199.062927,205.960022,207.975906,209.955078,221.991547,222.975464,223.970963,231.975739,234.97496,249.986099,259.970306,277.982269	0.00494,0.00732,0.05138,0.01915,0.12783,0.02561,0.14679,0.0036,0.013560000000000001,0.12461,0.03309,0.00613,0.051699999999999996,0.00396,0.00501,0.0304,0.00659,0.02947,0.02045,0.02549,0.014110000000000001,0.01022,0.01428,0.009479999999999999,0.00527,0.043789999999999996,0.006860000000000001,1.0,0.00499,0.00774,0.52433,0.0864,0.00374,0.00602,0.01383,0.0051600000000000005,0.00441,0.00582,0.046479999999999994,0.27404,0.009260000000000001,0.12445,0.01575,0.01423,0.01398,0.025470000000000003,0.01851,0.0301,0.03536,0.0037099999999999998,0.02387,0.00481,0.03948,0.10961,0.06064,0.44359000000000004,0.00869,0.16612,0.00901,0.36783,0.01882,0.00532	CC1=CC(=NN1CC2=CC=C(O2)C(=O)NC3=CC(=CC=C3)Br)C	HJESFMONCIKKSO	C17H16BrN3O2	C17H17BrN3O2	373.042594	374.04987	[M+H]+	Orbitrap	60.0	train	True
-12	175694	MassSpecGymID0250565	51.023682,77.038673,79.054527,83.396523,92.900261,106.041183,106.065117,107.048981,123.964844,130.854019,133.926422,133.949966,134.059738,135.043365,151.937469,151.960449,152.070282,157.988419	0.000330424605317185,0.0004175340274066749,0.0004991933371915201,0.000276015857055563,0.0005182225428653642,0.0004251087597622827,0.0011479414510138825,1.0,0.0003350433445584093,0.00026548513158557163,0.0005392839938053469,0.0014832619199267652,0.021796569477615973,0.003289466087599932,0.0013257629118010174,0.001122907884326447,0.28671682925398584,0.00027850997624582406	C1=CC(=CC=C1CC(=O)N)O	YBPAYPRLUDCSEY	C8H9NO2	C8H10NO2	151.063724	152.071	[M+H]+	Orbitrap		train	False
-13	51670	MassSpecGymID0066230	53.03846,78.03422,80.04989,81.05332,96.04483,123.0559,124.0594	0.019,0.03,0.262,0.011000000000000001,0.048,1.0,0.073	C1=CC(=CN=C1)C(=O)N	DFPAKSUCGFBDDF	C6H6N2O	C6H7N2O	122.048021851563	123.055297851563	[M+H]+	QTOF	10.0	train	True
-14	148256	MassSpecGymID0216692	55.029251,103.05468,118.06488,120.080444,123.011887,123.023621,123.033546,123.039528,123.044464,140.050308,142.06459,180.101379,199.091431,208.111832,220.060883,220.111679,220.132477,220.151291,220.161804,220.175797,221.114838,242.097107,242.143066,242.154938,243.100693,359.154846	0.0023899999999999998,0.00647,0.0033,0.0022,0.00197,0.5755,0.01095,0.00664,0.005809999999999999,0.0035099999999999997,0.00517,0.00383,0.00502,0.00513,0.00491,1.0,0.01697,0.00947,0.00928,0.00264,0.00415,0.59532,0.00509,0.00529,0.0019,0.0028699999999999997	C1=CC=C(C=C1)C(CNC(=O)C2=CC=C(C=C2)F)C3=CNC4=CC=CC=C43	RRDHFCQLLKJUHZ	C23H19FN2O	C23H20FN2O	358.148144	359.15542	[M+H]+	Orbitrap	20.0	train	True
-15	92885	MassSpecGymID0124774	153.018005,171.029007,177.054993,179.033997,285.075989,303.087006,303.140991,352.158997,352.17099	0.058,0.009,0.18,0.045,0.019,1.0,0.043,0.006,0.006	COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O	AIONOLUJZLIMTK	C16H14O6	C16H15O6	302.082724	303.09	[M+H]+	Orbitrap		train	False
-16	12983	MassSpecGymID0016201	129.01,138.9946,139.0058	0.08174749,1.0,0.18146877	CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OCC(=O)O	FSQKKOOTNAMONP	C21H18ClNO6	C21H19ClNO6	415.082224	416.0895	[M+H]+	Orbitrap	60.0	train	True
-17	33493	MassSpecGymID0040957	72.0807,90.0339,92.0494,93.0573,100.1121,108.0443,113.0027,120.0444,126.0105,128.0261,129.0104,140.9976,144.0211,147.0554,148.0631,154.0054,156.0211,157.0249,168.0085,168.9925,170.0004,182.0243,183.0321,184.016,187.003,211.0269,212.0347,227.0581	0.004004004004004004,0.01001001001001001,0.003003003003003003,0.01001001001001001,0.026026026026026026,0.002002002002002002,0.003003003003003003,0.01001001001001001,0.03203203203203203,0.018018018018018018,0.003003003003003003,0.06906906906906907,0.014014014014014014,0.006006006006006006,0.02702702702702703,0.016016016016016016,0.06706706706706707,0.001001001001001001,0.07607607607607608,0.043043043043043044,0.01901901901901902,0.011011011011011011,0.23423423423423423,1.0,0.014014014014014014,0.01001001001001001,0.28428428428428426,0.23223223223223224	CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl	TTWJBBZEZQICBI	C14H22ClN3O2	C14H23ClN3O2	299.140024	300.1473	[M+H]+	Orbitrap	45.02209499999999	train	True
-18	227100	MassSpecGymID0408428	161.104919,169.145447,171.14621,173.203308,184.095749,185.143372,187.284515,189.168976,199.194382,203.180786,211.204437,213.181442,215.22258,227.187073,231.110413,239.310394,241.265076,245.211823,249.291321,255.237976,257.130676,266.340515,268.268005,269.436951,271.20752,275.091858,290.129669,292.348267,293.357025,294.320435,295.212769,301.829956,312.391174,313.282654,320.350739,327.571045,330.472565,354.374695,356.405029,357.307861,361.328308,364.241333,365.104736,385.354645,387.280914,388.142242,389.28656,390.276062,392.258423,393.140411,394.101105,394.920837,401.327606,406.398804,415.389252,418.393188,419.098267,420.65155,438.547943,439.431488,448.369385,450.398834,454.21814,457.455353,464.372864,466.34494,485.228516,499.483154,506.589722,508.411682,510.393524,519.797424,580.971619,594.074585,599.334106,606.676453,614.638794,628.910767,633.875977,637.530396,638.561401,674.96875,717.634033,718.604126,722.632568,731.798706,735.520386,736.293945,743.556519,760.557739,761.654663,762.404907,769.07019,778.717041,779.713989,780.816406	0.0001250459222814159,0.00020292767771145175,0.0007145838534155479,0.00036896466986617934,0.00035291818369908635,9.033778160082415e-05,0.0005013050866226409,0.00026513459627082865,0.00031667384406049333,0.00022072896872743283,0.00010800602732364585,0.0004305270801930775,0.0006368108795319214,0.0003090644717898836,0.00022137897034143336,0.00024004260813880528,0.0001364575015824891,0.00017691509957461096,0.0002892453192908112,6.315042651117333e-05,8.807294224921583e-05,0.00038069124108034124,0.00015160067671200113,0.00039756832574650605,0.00023912402896347039,0.00019717149927124032,0.00019487451812860788,0.0002874439820375573,0.0003154766410465856,0.02326897480591259,0.0016636099305610851,0.00020452995465119602,0.004255044405428329,0.0014962359099443031,9.086429624810969e-05,0.0003675805777630075,0.00018578458116070927,0.00017570821624656024,0.0013339817799321012,0.00015106623286430989,0.0052888372158398315,0.01570089645341057,0.0006463699929937004,0.0006881364009386412,0.4474689243428482,0.00941848290269237,0.0037952036419230646,0.013818051450894264,1.0,0.027724738431628017,0.00296026194398834,0.0005535641208600503,0.0002206104124247914,0.00032764117957923466,0.009595582955293414,0.018716782332442918,0.0001845585457639864,0.00012773814750243406,0.0006815287837783415,0.00029688393319328936,0.0022577665245218943,0.0002474747558939457,0.00027878226911261017,0.0002405178604070909,0.00012199883878040586,0.0034709134604878835,0.00013027144636276524,0.00011105166664770856,0.0001934268114081863,0.0002049448662946575,0.0064000314374104425,9.013493573357247e-05,0.00022998955468034026,0.00011340142517785517,0.00026880758684783235,0.00022387358336097628,0.000557782738802141,0.00012373954814748093,0.00044708724868858615,0.039202505420736125,0.0011047672839322095,0.0003218173884733307,0.00016450643611155602,8.253788028542909e-05,8.09828243902844e-05,0.0002442343691117801,0.0007639919013449082,0.0006940749352478352,0.00029788250481817594,0.188118558024242,0.004293527750572048,0.00042167919829979645,0.0008824632061060254,0.029775109006768656,0.004285018219268584,0.000454722616144248	CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC	QIJJGYHBXLEBJV	C45H80NO7P	C45H81NO7P	777.567724	778.575	[M+H]+	Orbitrap		train	False
-19	22391	MassSpecGymID0027556	65.0385,80.0494,90.0337,92.0494,93.0573,107.0603,117.0447,133.0636,134.0712	0.06737045,0.01713973,0.00124863,0.33947246,0.06623776,0.06388006,0.00743828,0.012738000000000001,1.0	C1=CC=C2C(=C1)NC(=N2)N	JWYUFVNJZUSCSM	C7H7N3	C7H8N3	133.06402400000002	134.0713	[M+H]+	Orbitrap	75.0	train	True
-20	92540	MassSpecGymID0124187	153.018005,177.054993,179.033997,215.016006,285.075012,301.071014,303.085999	0.062,0.167,0.039,0.014,0.016,0.01,1.0	COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O	AIONOLUJZLIMTK	C16H14O6	C16H15O6	302.082724	303.09	[M+H]+	Orbitrap		train	False
-21	227096	MassSpecGymID0408424	166.190186,182.975784,185.2771,186.030365,189.203354,203.207443,215.044205,243.787476,262.143921,266.241699,267.370972,269.41217,285.20636,293.364441,294.361755,312.618591,313.303833,338.394592,356.411987,361.274933,364.323181,369.132507,385.079163,386.335358,387.290771,388.35022,389.36264,390.259644,392.266418,393.239746,394.294067,398.366638,415.349945,416.211365,418.376587,446.651947,448.476715,466.424042,510.37854,595.699829,615.500854,616.393311,637.547852,655.607422,735.63269,760.577026,761.262695,763.400269,778.747803,779.588623,781.983643	0.00043202138785842023,0.0005981082519544442,0.0021304935432472126,0.0025762491306121887,0.000930337854734918,0.0012296276010724293,0.0008299812431798818,0.0016880175476558384,0.0012360146056336085,0.0018956998144789058,0.0008816357382403386,0.0011338382930916593,0.00118466141335094,0.0008935352494568597,0.010858506843891048,0.0018647735954565982,0.0009943465263707433,0.0007304331310686248,0.0013902919502422452,0.04207017715489211,0.025728566064535937,0.0016472256137790202,0.0005535478706701916,0.001966827314053037,0.39592388223259034,0.003892506713130876,0.004803049453872227,0.04835564901651945,1.0,0.01459939709341851,0.009855935035865588,0.0005926589907779798,0.013465185758046179,0.0021348348723500762,0.17362381653548067,0.0010858540469987315,0.0005329861475025338,0.005063739858108074,0.007654882648623178,0.000615439524359469,0.001354903563394237,0.004206920722197731,0.015175099969742326,0.0012658220164703943,0.0038271298193020132,0.222253683384243,0.007113131786254951,0.0010732301303104281,0.011400283851763676,0.0027827532877979944,0.001571773208971323	CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC	QIJJGYHBXLEBJV	C45H80NO7P	C45H81NO7P	777.567724	778.575	[M+H]+	Orbitrap		train	False
-22	124031	MassSpecGymID0185461	55.054142,57.033287,57.069717,67.053993,69.069641,71.048897,73.028137,81.069656,85.028252,93.06974,95.049248,95.085266,95.092125,95.095871,99.043739,109.100983,113.059464,113.095879,113.104286,119.085274,137.09584,153.018051	0.0146,0.01363,0.01746,0.06419,0.08311,0.051210000000000006,0.01106,0.01265,0.0111,0.03328,0.01141,1.0,0.01867,0.011930000000000001,0.02153,0.14962999999999999,0.02617,0.95532,0.0158,0.013040000000000001,0.05917,0.02724	CCC(C)C(CC(CC(=O)OC(CC(CC(=O)O)O)C(C)CC)O)OC1C(C(C(O1)CO)O)O	VQFBAKAPQDNJNU	C23H42O11	C23H43O11	494.272714	495.27999	[M+H]+	Orbitrap	60.0	train	True
-23	173694	MassSpecGymID0247788	54.610222,64.159607,65.038857,66.046791,67.042091,69.045303,74.931198,78.034286,80.049728,83.029343,92.049637,93.057442,96.044456,97.044868,107.029137,108.036858,108.055748,110.060257,111.013786,116.990097,119.060463,122.00563,124.021553,126.928902,130.805084,135.055435,142.562714,143.005844,143.451538,144.055603,145.039566,145.075958,148.055115,149.063461,156.98497,160.087982,170.016678,175.050079,175.066528,176.074493,182.016068,184.032516,184.072296,185.082047,191.037048,193.071869,197.026001,198.071136,199.080338,200.08696,202.077423,211.043015,211.062805,213.076996,216.057098,218.04747,225.044785,234.048492,235.056183,238.053757,239.038147,245.103134,250.055161,261.090881,262.04425,263.060486,266.048767,270.098175,293.119995,296.059143,302.069031,303.077759,308.083374,314.04776,319.06546,323.070038,336.073425,336.7659,341.05954,354.085785,361.067139,369.149719,389.062561,412.09671,413.104614,446.084198	0.0005181052228681606,0.0005771166308938017,0.0012245987635093173,0.006896566148576384,0.0025394326927084755,0.0009513535349551461,0.0006164077709210008,0.0006235787774658888,0.002802668391293741,0.0037697085030658295,0.005854379864052656,0.2465046945442534,0.008472096044876158,0.000601468173952484,0.01795470642870279,0.005486716382657459,0.0011575199731206772,0.002277242765911007,0.0061661692527856,0.004580032242638177,0.0010365092376756915,0.003290296836346127,0.10166709468611981,0.0005724853558335616,0.0005910104560745223,0.0024928211501667034,0.0008838265566574504,1.0,0.0008623135370227863,0.00139640412864726,0.0011156891016088303,0.0024633901441387255,0.006769728970313677,0.0006704891119470313,0.008112051757934906,0.0006533085754332371,0.011503041477848835,0.0012398371524172044,0.02027452704597407,0.014166472825396001,0.0012268397030545948,0.020063131748869558,0.0007580351501825395,0.059651569755742075,0.0009187852135637796,0.0012450660113561853,0.000605950053043039,0.00849644758793484,0.0006329907235560543,0.06505044130822465,0.003401596833761577,0.010339097478031696,0.0009249104483208715,0.03468107919465414,0.00472061385011192,0.004681322710084721,0.0007185946141856553,0.004767972372502118,0.005966576237286216,0.014573875634727451,0.002627277522883354,0.0012746464133538485,0.0006303015961017214,0.001346505874772414,0.0025563144372828996,0.0008224248131168466,0.0037915203146398637,0.24673506312950794,0.0027479894663889693,0.009652025413449611,0.001005733667920547,0.030794543043294504,0.0009531462865913681,0.0029026142950131176,0.007837013777744511,0.049801893474398985,0.0006537567633422926,0.0006534579714029223,0.0030700871770301904,0.0008439378327515108,0.00383275360227297,0.0005824948858024677,0.004814135727134835,0.012543733802675712,0.012673708296301807,0.5403051651714371	CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC3=CC=CC=N3)CC4=C(C=CC=C4Cl)F	CPJZOLJMYKSBPF	C20H17ClFN5O2S	C20H18ClFN5O2S	445.077724	446.085	[M+H]+	Orbitrap		train	False
-24	229111	MassSpecGymID0411146	91.053978,93.070145,95.085678,97.100922,101.971733,103.878212,105.070084,109.101517,118.496445,119.085472,120.965912,121.10096,123.116882,124.999458,130.193466,131.085281,133.101349,135.117188,144.942078,145.101028,146.981873,147.118179,154.119293,157.102448,158.613968,159.11702,171.11908,176.210052,176.48143,184.073639,185.255234,185.968521,189.167725,199.145386,203.17952,207.998398,209.002731,224.249176,239.238266,269.227386,306.760773,306.786285,313.274139,326.269196,339.289215,365.162445,367.284515,374.268555,426.76416,459.25235,514.90033,558.470154,576.508789,577.510864,599.503418,737.445251,783.428162	0.040547066121138065,0.023420826708937206,0.0737641191238718,0.031315781374054386,0.01688437526739947,0.020567750343791494,0.03270695702189889,0.05286013185620389,0.020801102490907077,0.04892506844035851,0.06354212246686192,0.04149888216596852,0.03668171044871124,0.02275529064924151,0.020287239544635245,0.026800808404736868,0.04596696169638828,0.037732623395060234,0.01946155741969082,0.022961063829974315,0.043934664533571505,0.02649029950274219,0.020191878457211074,0.02368724045873512,0.016724300679546462,0.02193103615192319,0.022141118032742903,0.01993580161902604,0.01857682173723157,1.0,0.01878185560699076,0.02053252542972057,0.021482150425665588,0.02066713379498899,0.09999240511064258,0.23619501117448477,0.03233850000832135,0.02065169851809054,0.0528646084748294,0.0471819065179287,0.01622807558078797,0.017087279964227726,0.6362428985119041,0.043607177083026964,0.02210993831253886,0.02029913594366693,0.043909354707796056,0.060435542876507715,0.020453833511073754,0.019998014904162295,0.018681835900288705,0.018866181437977626,0.03846451074769081,0.04313793672812268,0.7024746110439467,0.021967241053094205,0.04381258562235893	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC	DKLQKRSJZISZKW	C42H74NO10P	C42H75NO10P	783.505724	784.513	[M+H]+	Orbitrap		train	False
-25	150488	MassSpecGymID0218965	55.054001,57.069637,83.048866,91.053978,103.053925,107.060188,108.068039,117.04467,118.065033,119.050484,119.060234,120.080643,133.039597,133.075729,135.055252,146.096558,147.055313,161.071121,161.10759,163.123123,174.07901,175.087097,178.077347,179.045334,179.086136,189.10257,202.061081,205.089172,206.097061,224.107635,234.092224	0.27923,0.14150000000000001,0.14969,1.0,0.03267,0.4836,0.5029,0.03971,0.02812,0.02521,0.97662,0.22428,0.5756600000000001,0.05994,0.47299,0.13222,0.56778,0.03669,0.02919,0.42926000000000003,0.02779,0.06174,0.02532,0.15893000000000002,0.03488,0.15326,0.023719999999999998,0.02947,0.0836,0.0356,0.34075000000000005	CC(C)[C@H]1C(=O)NC2=CC=CC=C2N1C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O	MBZXSYCFSXPYGM	C21H23N3O4	C21H24N3O4	381.168854	382.17613	[M+H]+	Orbitrap	60.0	train	True
-26	87170	MassSpecGymID0113355	57.033192,61.028049,69.033005,71.048767,73.027969,79.26889,81.033073,85.027924,85.03717,87.043625,91.03846,97.027916,99.043602,109.027931,127.037117,145.049133,302.04184,316.977692,316.997101,317.065399,317.153839,479.060333	0.00294,0.00813,0.011699999999999999,0.0027500000000000003,0.0039000000000000003,0.0022400000000000002,0.0042899999999999995,0.10961,0.00228,0.00559,0.01172,0.03175,0.00834,0.00637,0.046669999999999996,0.05333,0.00172,0.00602,0.00458,1.0,0.0066300000000000005,0.008199999999999999	COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O	CQLRUIIRRZYHHS	C22H22O12	C22H23O12	478.111124	479.1184	[M+H]+	Orbitrap	20.0	train	True
-27	26758	MassSpecGymID0033144	70.0399,125.0151,233.1088,320.1524	0.07307307307307308,0.003003003003003003,0.001001001001001001,1.0	CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C	XWPZUHJBOLQNMN	C17H22ClN3O	C17H23ClN3O	319.145124	320.1524	[M+H]+	Orbitrap	15.0	train	True
-28	38500	MassSpecGymID0046894	43.029075,60.055624,60.080776,60.093352,91.054227,106.065126,108.080776,116.049476,133.076025,150.102574,158.071274,175.097823,192.124372	0.03403403403403404,1.0,0.05905905905905906,0.03303303303303303,0.01001001001001001,0.03303303303303303,0.01701701701701702,0.03203203203203203,0.12512512512512514,0.03803803803803804,0.01001001001001001,0.02002002002002002,0.01901901901901902	CC1=CC=CC=C1N=C(N)N=C(N)N	SQZCAOHYQSOZCE	C9H13N5	C9H14N5	191.1170959034	192.1243719034	[M+H]+	QTOF	20.0	train	True
-29	230115	MassSpecGymID0412628	98.984154,102.389801,104.106941,111.184898,120.54805,122.630646,124.999725,129.069931,129.922287,150.594925,152.704834,159.435379,166.915482,183.873734,183.881027,183.89566,183.963989,183.971191,183.979019,183.986526,183.993835,184.001617,184.009018,184.024445,184.031708,184.039169,184.046921,184.055084,184.073135,184.099823,184.107056,184.11496,184.122131,184.129868,184.137329,184.145081,184.152374,184.220749,184.227936,184.235825,184.243134,184.251205,184.258179,184.265656,185.07663,186.078522,194.033981,196.83493,255.212509,274.49469,377.092773,408.54837,510.390106,602.852417,624.566467,679.566528,820.663269,821.672119	0.0058995081843547445,0.0004745682312437174,0.011032940428534217,0.0005929002702221506,0.0004959770755374397,0.00043452151151304036,0.03391408835469945,0.000571098454428626,0.0006463731606733892,0.0006225616587351115,0.0006817563569468622,0.0005118797999027697,0.0005658461641943416,0.0013661039284251835,0.0024273881944852117,0.002559453382912032,0.0025367599085171994,0.003592826082024724,0.004012965286030815,0.003237307088301781,0.004416833251946445,0.004641005843100463,0.0050883198180469635,0.005234628903150245,0.008540685756482794,0.006252455507007369,0.0073342925412442275,0.0038728236914079193,1.0,0.005707658175066874,0.008274653054262494,0.005456031352857427,0.00726867125366467,0.005063291992651191,0.005432108665539908,0.004366616092279352,0.0042049852808064645,0.002290227927568361,0.002288425662871197,0.0017207328547197626,0.002582521434847435,0.0010618240034947946,0.0025416692267273178,0.0010838642580004959,0.0012312018483643526,0.0009263765368530722,0.0005303320037797591,0.0006196744436047926,0.0004957796022959662,0.0006406818995760127,0.0006463262490376116,0.0005985008884651653,0.0035201631289789115,0.0005214597623101035,0.0005525830337327459,0.0030870123001284873,0.0045131172965682375,0.001084562798352461	CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC	QBZALASVZLFAHF	C48H86NO7P	C48H87NO7P	819.6147239999999	820.622	[M+H]+	Orbitrap		train	False
-30	51253	MassSpecGymID0065435	119.0491,121.0282,145.0283,153.0182,154.0216,163.0388,171.0286,187.0392,203.0703,225.0547,229.0489,243.0644,247.0612,271.0601	0.01110055,0.00316214,0.0030393399999999998,0.03413743,0.00238786,0.0025193700000000004,0.0011781600000000001,0.00131982,0.00111112,0.00178079,0.0026208,0.0019303799999999998,0.00135632,1.0	C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O	KZNIFHPLKGYRTM	C15H10O5	C15H11O5	270.052824	271.0601	[M+H]+	Orbitrap	27.10601	train	True
-31	225300	MassSpecGymID0406091	90.390854,97.24424,98.984024,102.076546,102.822891,104.106865,105.179657,106.96241,116.875473,120.650558,124.999893,127.254745,128.366882,150.034698,166.063354,174.974304,182.991989,183.491196,183.49765,183.582718,183.587891,183.625458,183.664734,183.670731,183.68663,183.693344,183.724152,183.731094,183.739548,183.746475,183.754257,183.760986,183.769333,183.776337,183.792542,183.79866,183.808304,183.813675,183.821838,183.8302,183.836395,183.844574,183.851883,183.859421,183.866974,183.874496,183.882172,183.889252,183.898026,183.904449,183.912155,183.919785,183.927246,183.934921,183.942337,183.949829,183.957413,183.965363,183.97229,183.980209,183.987656,183.9953,184.002625,184.010376,184.017944,184.025284,184.032837,184.040298,184.048355,184.073425,184.100616,184.108475,184.115784,184.12352,184.130875,184.138443,184.146057,184.153595,184.16124,184.168442,184.176819,184.183655,184.191254,184.199646,184.206055,184.214279,184.22168,184.229126,184.23671,184.244766,184.251404,184.260178,184.266846,184.274872,184.28157,184.296814,184.304382,184.319641,184.327133,184.341965,184.358566,184.364807,184.379654,184.388565,184.395203,184.40477,184.410294,184.419769,184.425156,184.442139,184.448303,184.494278,184.501373,184.50975,184.516769,184.52388,184.745392,184.75087,185.163559,274.23999,285.241913,324.133423,350.858704,379.523743,404.199158,425.197479,436.383972,450.297363,468.309662,492.304901,526.328796,530.298828,571.470459,718.094849,754.539429,824.522156,1231.933716,1266.479126,1367.817017	0.00042261348319955054,0.0004991026070329795,0.0028097989942807793,0.0003825701304706489,0.00043955279664658264,0.004783267533255161,0.0003879558027967528,0.0004658603385207376,0.00035601989465958167,0.0003936807693599038,0.01922843607452454,0.00041604271947939244,0.0003883788570313858,0.00040598708319751053,0.0006243234266618444,0.0004117073286518203,0.0014171792482860826,0.0006747744983622637,0.0005343948036565272,0.0003844823954511435,0.0007081826268209643,0.0007868215216008207,0.0004934869771600928,0.0008009126574676905,0.0006137758396612243,0.0007913498535663634,0.0007011013396839617,0.0008653887182987433,0.0006519425946569891,0.0008852443274231463,0.0008949030050876711,0.001034901694388687,0.0008507371245287284,0.0010239909483570151,0.0008072095214376209,0.0012883107569966632,0.0008766019756959689,0.0014481899055778231,0.0010544950506663358,0.0009535294063647102,0.0014660509940104796,0.0012096750267643543,0.0012709384804476776,0.001372820011576991,0.001393320123776904,0.0014865025465980264,0.001506975162594249,0.001863484725299338,0.0013162103873744497,0.0018518142509189556,0.001942828926370082,0.0019186612206500539,0.002073670511992853,0.0021313934776575547,0.0022774433277814206,0.0024973964288552675,0.0025721413782654316,0.002489378295394321,0.0032470943951893438,0.0030450707601076613,0.0033554977413392507,0.0036299856877110917,0.004225943966130926,0.00437323831006531,0.0049070225398575315,0.005840148745422222,0.006387088458156445,0.006566961683092196,0.004136523454244323,1.0,0.007070160048075962,0.006226824153623781,0.006011500394824694,0.005048782342156184,0.004736023258319475,0.004405131131948373,0.0038817764106482814,0.003590915185790731,0.0032462890125260152,0.0034405163520748274,0.002433163788073064,0.0027824504314384155,0.002627333437529086,0.002117248957369558,0.0026790879383818476,0.0019185798729505984,0.0019368567264485372,0.0019412071624769493,0.0017692933430601592,0.001523114047811613,0.002004231417845651,0.0012609030512001353,0.0015486090476904881,0.0013635071646444475,0.001846937130648724,0.001430478749803969,0.0016071150875733072,0.0013068298892068358,0.0012797119843107121,0.0013946619439994935,0.0008118730005359246,0.0012356899663527761,0.0015902290287100028,0.0007316136908118897,0.0009907208202663642,0.0006651745486397248,0.0010234897891704133,0.000716186181943209,0.0010831286771502751,0.0005687223466526813,0.0007418338642287552,0.0007591995520078471,0.000730609712177473,0.0004956687320942327,0.0005732350110053665,0.0008393484096299826,0.00045023885087739057,0.0005265079780938169,0.0013977208833788155,0.0005948600340084737,0.0005825667421607747,0.00044110639038004744,0.00041852579259251077,0.0004214931898052779,0.0005442237512765927,0.0005517731502633085,0.0005211908650145796,0.002082593637414931,0.00582090215381333,0.0004120269343541259,0.0015740217659331315,0.0004917843326421422,0.0015861098730398484,0.0004883826231659671,0.025194674419439823,0.00045202305049463584,0.0005129950430163417,0.0005895459299269044,0.00046417792696210654	CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC	SRQSAJRUMDQMMS	C42H76NO8P	C42H77NO8P	753.5317239999999	754.539	[M+H]+	Orbitrap		train	False
-32	171850	MassSpecGymID0244889	50.598759,61.169579,72.044373,93.777672,97.334427,100.498787,101.070709,105.06974,109.064613,113.070709,115.053963,117.057297,118.064873,125.070869,130.064896,132.080536,133.064087,135.0802,136.212265,142.065002,143.081314,144.080399,146.060089,149.095062,151.11145,152.106216,155.081589,156.080658,158.083755,159.091415,160.075363,169.075607,169.092041,170.059647,178.085342,183.072556,183.091232,184.075272,187.086151,188.069626,194.15358,201.101837,201.118347,211.085861,211.630173,213.101959,229.096588,272.138702,363.206268,380.231476,404.230927,422.245636,429.985138	0.0011703761191643573,0.0013215132700916648,0.004502887843743338,0.0012136771210829247,0.0012823758260498827,0.0015259439618418248,0.017003970368791303,0.0026734205126838625,0.055011841158601575,0.009823498454487316,0.013234285067149862,0.010423883500319761,0.01838710429545939,0.0019439651726710723,0.13392833351097846,0.28400127904497974,0.0028512044340225965,0.006710406230014922,0.0015596687806437859,0.041368694707951396,0.008719322905563846,0.01843748334576849,0.0182318035866553,0.0013610670699211256,0.014428809821999573,0.006000935967810701,0.002753360823918141,0.00981392227137071,0.02653518706032829,1.0,0.05486653298870177,0.1163514575783415,0.0023449157962055,0.175489800948625,0.0014022862929013004,0.001526776673417182,0.04742334057237263,0.01563124533681518,0.1263244277606054,0.011697932210616073,0.6160550122575144,0.3573698305265402,0.004789756981453848,0.015845252211681943,0.0013073571733105947,0.0017549396450650182,0.2557681930824984,0.007623474472393946,0.001579237502664677,0.002438179492645491,0.002759606160733319,0.001448918141121296,0.001740783548283948	CC1=CC(=C(C=C1)C(C)C)OCCNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C	CPAITHGIZYENCB	C25H31N3O3	C25H32N3O3	421.236724	422.244	[M+H]+	Orbitrap		train	False
-33	16691	MassSpecGymID0020481	55.029,55.0542,56.0368,57.0447,58.0287,58.0651,69.0083,69.0447,69.9923,70.0525,71.0603,72.0444,83.024,83.0855,85.076,96.0556,101.0346,114.0662,115.0503,126.0299,128.0818,171.0876	0.00283865,0.036434959999999995,0.0034932,0.0028635500000000003,0.00690149,0.006882200000000001,0.00280063,0.00245358,0.00267342,0.00271885,1.0,0.03279145,0.05473159,0.028232590000000002,0.58838028,0.00152276,0.07038417,0.055619440000000006,0.0012928400000000002,0.0012017899999999999,0.013847110000000001,0.65265897	CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C	CAWXEEYDBZRFPE	C12H20N4O2	C12H21N4O2	252.158624	253.1659	[M+H]+	Orbitrap	60.0	train	True
-34	82226	MassSpecGymID0104871	64.02441,67.02139,68.99003,68.99662,69.0019,69.03204,69.03888,77.03987,79.05256,83.01592,88.94614,89.03905,90.04022,90.50365,91.11618,92.99678,93.0315,97.02289,97.02956,97.03556,103.04874,108.05067,115.05204,117.02516,117.03361,117.43025,118.04076,123.04354,124.04895,125.02056,127.05717,134.03667,135.04282,139.05617,145.026,145.03311,151.05548,152.0656,153.01149,153.02159,155.0119,159.03917,165.0148,289.06226,289.07892,289.08585	0.028999999999999998,0.043,0.023,0.071,0.018000000000000002,0.057,0.022000000000000002,0.08199999999999999,0.031,0.08,0.034,1.0,0.15,0.018000000000000002,0.022000000000000002,0.024,0.027000000000000003,0.025,0.032,0.038,0.049,0.026000000000000002,0.031,0.085,0.08800000000000001,0.018000000000000002,0.043,0.027000000000000003,0.055,0.027999999999999997,0.018000000000000002,0.031,0.063,0.03,0.022000000000000002,0.018000000000000002,0.024,0.049,0.156,0.14400000000000002,0.064,0.055,0.028999999999999998,0.051,0.08,0.03	C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O	SBHXYTNGIZCORC	C15H12O6	C15H13O6	288.0633886	289.0706646	[M+H]+	QTOF	50.0	train	True
-35	112580	MassSpecGymID0165840	123.043999,135.044998,137.024002,147.044998,148.052002,151.039993,163.039993,175.039993,176.046997,211.076004,227.070999,229.087006,239.070999,247.097,249.054993,255.065994,257.082001,267.06601,270.053009,285.076996	0.268,0.014,0.014,0.279,0.053,0.211,0.125,0.519,0.085,0.012,0.032,0.015,0.116,0.018,0.012,0.089,0.274,0.15,0.04,1.0	C1C2C(C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C24)OCO5	HUKSJTUUSUGIDC	C16H12O5	C16H13O5	284.062724	285.07	[M+H]+	Orbitrap		train	False
-36	51039	MassSpecGymID0065142	42.033768,44.049389,44.979355,56.049324,61.010464,62.005695,74.023361,74.059776,79.020981,88.021278,88.027061,88.03112,88.033653,88.038277,90.037201,102.054817,134.026871	0.00559,0.01981,0.00249,0.07971,0.02007,0.00524,0.00367,0.00194,0.01204,1.0,0.01351,0.01509,0.00897,0.00904,0.00209,0.00193,0.022719999999999997	C(CSC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N	ILRYLPWNYFXEMH	C7H14N2O4S	C7H15N2O4S	222.067424	223.0747	[M+H]+	Orbitrap	60.0	train	True
-37	112793	MassSpecGymID0166617	40.022793,41.038631,42.033802,43.017849,43.054268,45.033451,53.03854,55.017773,55.054169,57.033398,62.989784,65.038574,67.054253,75.043938,77.038582,78.013321,78.04631,79.054108,81.069778,90.04644,91.054146,91.060158,92.061913,93.069809,94.041237,95.049057,102.046692,103.054192,104.049423,104.062035,105.033562,105.044609,105.069847,105.077065,105.086319,106.041237,106.064964,107.049103,107.08548,108.056839,109.064766,115.054245,116.062073,117.055023,117.058777,117.069855,117.077911,117.088997,118.041321,118.065193,118.07769,119.049149,119.085533,120.056976,121.064796,121.073357,122.03627,122.07267,123.043983,123.080467,127.054405,128.062103,129.033691,129.069901,129.078888,130.041412,130.065369,130.077805,131.049255,131.085617,132.044495,132.057007,132.081085,133.053284,133.064865,133.088409,134.036316,134.060379,134.072723,134.096558,135.044159,135.068344,135.080521,136.052002,136.075745,136.088028,137.05983,138.067719,139.075546,141.069839,143.049316,143.060837,144.057129,144.078323,145.064926,145.075134,145.085938,145.091614,146.037506,146.06015,146.072845,147.044388,147.068039,147.080643,148.051926,148.075668,148.08847,149.059952,149.096313,150.067673,150.091248,151.075546,151.089935,155.060623,157.065018,158.072784,159.044342,159.080704,160.056656,160.088455,160.112778,160.119766,160.128906,161.059952,161.084885,161.096146,162.067642,162.091629,163.075867,164.070496,164.083786,165.091446,174.067963,175.075836,176.083649,176.103867,176.110306,178.086548,179.093674,179.107224,189.091019,191.107147,192.093445	0.0022400000000000002,0.008,0.00267,0.014450000000000001,0.0028799999999999997,0.03204,0.010049999999999998,0.01671,0.03636,0.00375,0.00292,0.01087,0.00509,0.00395,0.00977,0.00216,0.008100000000000001,0.08321999999999999,0.00596,0.00777,0.31440999999999997,0.0032600000000000003,0.0060999999999999995,0.02021,0.0079,0.049109999999999994,0.0059299999999999995,0.07846,0.00851,0.020649999999999998,0.00501,0.00787,0.29376,0.0046,0.00314,0.00525,0.00252,0.0713,0.00242,0.010620000000000001,0.025009999999999998,0.15002000000000001,0.09836,0.00293,0.005659999999999999,0.40396,0.0039000000000000003,0.00298,0.02322,0.011850000000000001,0.0138,0.04934,0.043899999999999995,0.01736,0.20488,0.0025,0.005679999999999999,0.00846,0.00331,0.00701,0.0068200000000000005,0.07258,0.0057599999999999995,0.25284,0.00243,0.004050000000000001,0.0088,0.04162,0.05995,0.03383,0.04289,0.02199,0.00395,0.01978,0.35489,0.00312,0.018189999999999998,0.00903,0.054770000000000006,0.00526,0.05473,0.00316,0.03658,0.01264,0.018000000000000002,0.00268,0.032170000000000004,0.00312,0.0037,0.00391,0.01798,0.00832,0.14196,0.0023499999999999997,1.0,0.013580000000000002,0.00758,0.00625,0.0023499999999999997,0.015560000000000001,0.05136,0.0113,0.03034,0.17849,0.00712,0.01321,0.03197,0.06697,0.00681,0.09301,0.00819,0.07229000000000001,0.00245,0.010740000000000001,0.02986,0.02674,0.00762,0.35564999999999997,0.00502,0.75304,0.00417,0.0051400000000000005,0.00216,0.42538,0.00361,0.01579,0.00468,0.01315,0.00733,0.044160000000000005,0.06439,0.046029999999999995,0.014879999999999999,0.05219,0.36756,0.0040999999999999995,0.00368,0.00749,0.00256,0.018349999999999998,0.0033,0.03737,0.00367	CC1C2=CC(=C(C=C2CCN1)OC)OC	HMYJLVDKPJHJCF	C12H17NO2	C12H18NO2	207.125934	208.13321	[M+H]+	Orbitrap	60.0	train	True
-38	55780	MassSpecGymID0071807	111.044609,124.055382,130.066315,131.073669,132.080414,139.075638,141.018356,143.073105,144.081207,145.085495,148.077255,149.076752,152.047485,156.043213,159.069031,160.075943,161.082993,162.091965,163.07576,166.086456,167.071274,172.076477,173.083344,174.09256,175.094238,176.104141,178.083389,186.091187,187.098602,188.107147,189.10997,190.086075,192.102371,193.104477,195.066788,196.06955,197.070663,198.09111,199.095383,200.107056,201.107269,204.102493,205.106003,207.103607,210.091919,211.097778,212.107574,214.111343,215.116928,216.122528,222.110107,223.117157,224.128815,225.13002,226.121231,227.119644,228.123871,229.134659,236.128571,237.131073,238.124084,248.106857,249.115402,250.122208,251.121567,252.13205,253.131729,254.13913,261.113129,262.12149,263.126251,265.133026,266.140594,267.146576,274.123718,276.138092,277.142487,288.137665,289.144836,290.120575,296.127319,304.132568,305.135742,305.167999,308.165894,316.133728,322.144531,323.14978,333.158051,334.145538,336.1586,337.161469,348.158356,349.1604,350.162811,354.168274,355.177185,365.185913,366.187561,367.19223,368.150116,368.184265,369.154816,369.185211,380.184631,382.18924,397.212708,398.214752,399.216309,404.165161,434.178955,435.181549,436.195007,437.195862,448.196625,449.199463,450.205475,577.252014,578.256348,607.259827,608.265869,608.945007,609.094238,609.154724,609.202515,609.282532,609.733704,610.098572,610.157227,610.285889,611.286621,612.287354,613.293579	0.004036038326474187,0.0028601846408084788,0.005148332353455262,0.009788187437433461,0.0034004417396278582,0.006784993564584558,0.0029714140435065863,0.006530754929846027,0.006085837319053597,0.003320992166272067,0.011107050355139593,0.0034322215689701744,0.013951345081276913,0.003702350118379864,0.015969364244514006,0.014888850046875249,0.009502168973352614,0.005116552524112946,0.00320976276357396,0.0029078543848219535,0.01086870163507222,0.004735194572005148,0.0030985333608758523,0.42263995042346625,0.05370791158851477,0.008151526226304166,0.004830534060032097,0.0070233422846519315,0.003956588753118395,0.02232533011297729,0.0044332861932531425,0.007754278359525209,0.052325489012124006,0.006355965868463286,0.6796275404001081,0.06823129359795338,0.0076748287861694185,0.0035116711423259657,0.00791317750623679,0.018464080847885846,0.010376114280266314,0.01611237347655443,0.002987303958177745,0.004560405510622408,0.005418460902864952,0.003479891312983649,0.004941763462730205,0.006483085185832552,0.013125069518376687,0.0029714140435065863,0.005021213036085996,0.0028284048114661626,0.028585956493413632,0.00854877409308312,0.004353836619897351,0.003225652678245118,0.004814644145360939,0.0057203692816169575,0.0800533901132951,0.01175853685665708,0.007611269127484785,0.004369726534568509,0.003003193872848903,0.005402570988193793,0.003479891312983649,0.004592185339964724,0.005768039025630433,0.005323121414838003,0.0028601846408084788,0.006085837319053597,0.0030826434462046938,0.00543435081753611,0.004671634913320516,0.003940698838447237,0.0033686619102855416,0.010757472232374112,0.004401506363910825,0.007690718700840577,0.003908919009104921,0.004830534060032097,0.004528625681280092,0.011345399075206966,0.005037102950757154,0.006308296124449812,0.005672699537603483,0.003162093019560485,0.006308296124449812,0.0035116711423259657,0.01024899496289705,0.005593249964247692,0.03546628954602514,0.00953394880269493,0.01050323359763558,0.004735194572005148,0.0055296903055630595,0.005482020561549584,0.00320976276357396,0.09125577995646163,0.022388889771661927,0.005863378513657382,0.005783928940301591,0.017876154005052994,0.0030985333608758523,0.006641984332544134,0.0057203692816169575,0.0055296903055630595,0.22077447444107226,0.0459377433143184,0.008580553922425436,0.00409959798515882,0.007325250663403938,0.0033845518249567,0.012410023358174567,0.004417396278581984,0.09565728632037246,0.02610712980471295,0.005768039025630433,0.011250059587180016,0.009740517693419987,0.004766974401347465,0.0036387904596952314,0.003225652678245118,0.005593249964247692,0.004528625681280092,0.007960847250250267,1.0,0.004512735766608933,0.03804045572275277,0.006864443137940349,0.8336325933929735,0.20594918405288162,0.017399456564918245,0.003177982934231643	CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC	QEVHRUUCFGRFIF	C33H40N2O9	C33H41N2O9	608.2737239999999	609.281	[M+H]+	QTOF		train	False
-39	2176	MassSpecGymID0002604	76.9789,134.0964	0.00951264,1.0	CC1=C(C(=CC=C1)C)N(CN2C=CC=N2)C(=O)CCl	STEPQTYSZVCJPV	C14H16ClN3O	C14H17ClN3O	277.098224	278.1055	[M+H]+	Orbitrap	80.0	train	True
-40	171204	MassSpecGymID0244062	53.03891,58.30407,61.693272,73.953468,79.054451,81.070084,82.396767,91.053932,103.054192,104.061707,104.28521,105.069763,107.049004,109.064796,118.041397,119.048523,120.0569,121.064659,122.072304,127.075287,131.048996,133.064667,134.072403,135.043716,135.080292,137.059479,137.095795,138.067474,139.465759,149.059738,150.067368,152.106308,154.085846,155.069946,165.090866,176.070862,180.102249,182.117157,208.095245,209.034332,268.452515,286.143066,318.169189,336.180237	0.0028883098580197377,0.001471500896372025,0.0014870449199252504,0.0015572808782027886,0.03530911305801605,0.14670161577246313,0.0017202052732236347,0.008451343176346372,0.024892890163626755,0.002659179436753671,0.0020644766096987797,0.09733379696741858,0.012767400382958684,0.019412758304250658,0.016357494119177755,0.0035935479636753443,0.01625329159091354,0.018699460334530415,0.009515820937454303,0.006968903893029484,0.002359237352634021,0.08226242687112623,0.06001029359781969,0.030571640101738514,0.03723829909234416,0.0021076544529021845,0.0026729963465787604,0.0373897093958441,0.0015762791292122864,0.0037829547691942784,0.39162361355945474,0.0026188801164304934,0.002213584094894537,0.014172119548509443,1.0,0.0022377636870884433,0.012844544796148766,0.06782836174051612,0.00250431490579746,0.0017075397725506362,0.001600458721406193,0.033048321187885796,0.4750737189709626,0.04153881227540325	COC1=C(C=C(C=C1)CCNC(=O)C2CCCCC2C(=O)O)OC	YWDCGKQJXZBZGP	C18H25NO5	C18H26NO5	335.173724	336.181	[M+H]+	Orbitrap		train	False
-41	14575	MassSpecGymID0018053	60.0441,159.9715,160.9792,182.024,187.9665,216.9933,218.0007	0.01594293,0.56871562,0.014396899999999999,1.0,0.12056435,0.01469284,0.02674964	CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC	XKJMBINCVNINCA	C9H10Cl2N2O2	C9H11Cl2N2O2	248.011924	249.0192	[M+H]+	Orbitrap	55.0	train	True
-42	170587	MassSpecGymID0243301	57.619511,64.32299,65.356644,69.033752,82.39035,89.588181,93.130814,117.057297,118.641243,132.080612,133.063705,157.087784,183.032974,185.083511,200.106659,208.75058,241.132172,260.16098,293.289673,382.132263	0.00022322402894720355,0.00021779608903359376,0.00020694020920637412,0.0010195480471063766,0.00022995241279844905,0.00019450118023768497,0.00020829719418477658,0.0008933484441149483,0.00023571959895665948,0.07794974044269826,0.00030645244095588734,0.00035666088515677813,0.0010129892863774313,0.0002841752708937804,1.0,0.0009476278432510465,0.002695028708148039,0.0004426032671222668,0.00022927392030924783,0.19126296175089058	CC1=CC(=C(C=C1)C)C2=NC(=C(O2)C)CSC3=NC4=C(N3C)N=CNC4=O	OGNQOWNBNTWYJN	C19H19N5O2S	C19H20N5O2S	381.125724	382.133	[M+H]+	Orbitrap		train	False
-43	74380	MassSpecGymID0094830	68.99197,77.0418,99.0428,105.0378,111.04939,112.04723,115.04118,119.04675,120.04819,123.04376,124.02526,124.0459,124.05338,127.03778,139.03999,140.00023,140.04318,141.04126,143.04813,147.04494,151.03842,151.07314,159.03807,163.03749,165.05553,179.07957,180.07701,181.04541,189.04794,207.04332,207.06032,207.07407,244.06752,249.07143,273.06647,273.08081,291.08197,291.09534	0.021,0.027999999999999997,0.02,0.025,0.04,0.024,0.027000000000000003,0.049,0.027000000000000003,0.496,0.042,0.037000000000000005,0.038,0.027999999999999997,1.0,0.018000000000000002,0.091,0.040999999999999995,0.05,0.022000000000000002,0.068,0.05,0.03,0.045,0.141,0.025,0.027999999999999997,0.026000000000000002,0.026000000000000002,0.033,0.024,0.057999999999999996,0.044000000000000004,0.027000000000000003,0.032,0.019,0.24100000000000002,0.057999999999999996	C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O	PFTAWBLQPZVEMU	C15H14O6	C15H15O6	290.0790386	291.0863146	[M+H]+	QTOF	10.0	train	True
-44	128697	MassSpecGymID0192120	42.2374,42.239754,165.054855,248.091415,250.106552,320.129272,337.131409,338.139282,379.166046,380.150055,397.176056,421.172638,439.187317	0.0152,0.02144,0.01466,0.01232,0.00525,0.005829999999999999,0.0268,0.58533,0.03072,1.0,0.02688,0.00473,0.02289	CC(=O)N/C=C(/CC1=CC2=C(C(=C1)OC)OCO2)\N(CC(=O)CC3=CC=CC=C3)C(=O)C	HATJVFBKNDNVNS	C24H26N2O6	C24H27N2O6	438.179084	439.18636	[M+H]+	Orbitrap	15.0	train	True
-45	12852	MassSpecGymID0016054	115.0587,130.0687,142.0875,156.0847,166.0858,174.06,184.0968,194.1529,200.0743,202.0904,203.092,204.0863,217.1002,219.1175,220.1197,221.1105,226.1252,238.1442,239.1467,245.0987,246.0876,252.1036,263.1067,264.1074,313.1632,315.1736,341.153,342.1413,359.1651	0.045685279999999995,0.35736041,0.05786802,0.18832487,0.07664975,0.16192893000000003,0.1284264,0.041624369999999994,0.20253807,1.0,0.13502538,0.058375630000000005,0.15837563,0.85228426,0.07005076,0.07817259,0.05025381,0.15888325,0.04771574,0.1035533,0.04670051,0.048730960000000004,0.33096446999999996,0.05583756,0.08477157,0.26091370999999997,0.055329949999999996,0.15482234,0.39796954	CC1(C[C@@H]1C(=O)N/C(=C\CCCCSC[C@@H](C(=O)O)N)/C(=O)O)C	DHSUYTOATWAVLW	C16H26N2O5S	C16H27N2O5S	358.156224	359.1635	[M+H]+	QTOF	20.0	train	True
-46	66058	MassSpecGymID0083799	63.0227,65.0384,77.0385,79.0542,89.0384,91.0542,94.0412,95.0492,103.054,105.0447,107.0491,115.0542,120.0448	0.034186589999999996,0.8533613800000001,0.25552447,0.15361509,0.04832748,1.0,0.050126809999999994,0.04200368,0.07701558,0.31649389,0.14715351,0.04372996,0.025861179999999998	CC(CCC1=CC=CC=C1)NC(C)C(C2=CC=C(C=C2)O)O	PTGXAUBQBSGPKF	C19H25NO2	C19H26NO2	299.18852400000003	300.1958	[M+H]+	Orbitrap	102.066572	train	True
-47	103161	MassSpecGymID0148776	61.0102,111.079,127.0395,151.0726,179.0699,197.0814,197.1987,197.2099,280.9182,281.0301,358.9373	0.014934929999999999,0.02005005,0.22880880999999997,0.0167968,0.08199199,1.0,0.017867869999999998,0.01145145,0.020650650000000003,0.01011011,0.09603604	C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	VSJGJMKGNMDJCI	C16H22O9	C16H23O9	358.126424	359.1337	[M+H]+	QTOF	10.0	train	True
-48	10364	MassSpecGymID0013165	53.0385,55.0541,65.0386,67.0416,80.0494,82.0651,83.0855,92.0496,107.0603,108.0443,109.0759,110.06,125.0713,135.0553,136.0393,151.05,153.0657	0.004004004004004004,0.02002002002002002,0.009009009009009009,0.013013013013013013,0.04504504504504504,0.2222222222222222,0.012012012012012012,0.003003003003003003,0.005005005005005005,0.01001001001001001,0.025025025025025027,0.35935935935935936,0.003003003003003003,0.4034034034034034,0.6566566566566566,0.002002002002002002,1.0	C1CCC(CC1)N2C(=O)C3=C(CCC3)NC2=O	ZTMKADLOSYKWCA	C13H18N2O2	C13H19N2O2	234.136824	235.1441	[M+H]+	Orbitrap	42.325938	train	True
-49	29736	MassSpecGymID0036552	169.074677,179.059128,180.066147,186.03714,195.07753,196.083664,198.02269,199.025223,200.018814,212.038147,213.046234,214.049408,215.061935,222.103577,223.108521,224.117325,227.061859,228.057816,230.073074,239.064407,240.063568,241.061996,253.065384,254.068512,255.078186,256.089691,257.092316,258.086578,282.105225,283.106171,311.131897,312.135498,313.149109,313.727997,314.150909,315.144714,316.143677	0.01288868338920356,0.004941625245636343,0.015345046815397063,0.006415443301352445,0.006935614379840481,0.004363657380649636,0.03684545139290255,0.004970523638885678,0.0034678071899202404,0.01239741070396486,0.07978846376141487,0.00979655531152468,0.005664085076869726,0.008062651716564558,0.01170384926598081,0.0040168766616576115,0.005635186683620391,0.006559935267599121,0.011068084614495434,0.007195699919084499,0.005403999537625708,0.003959079875158941,0.007629175817824529,0.004941625245636343,0.004594844526644318,0.3062651716564559,0.0519304126690556,0.01699225523060918,0.05161253034331291,0.007195699919084499,0.029823141833314068,0.005837475436365738,1.0,0.01754132470234655,0.29265402843601895,0.07117674257311293,0.0065021384811004505	CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C	KVWDHTXUZHCGIO	C17H20N4S	C17H21N4S	312.14072400000003	313.148	[M+H]+	QTOF		train	False
-50	137065	MassSpecGymID0205103	51.238541,51.241646,92.049202,94.06459,119.060089,151.031708,173.542175,188.070068,204.064575,235.053406,265.130707,268.143555,274.100983,310.118103,312.08017,326.095978,354.091248,461.164825,462.169037	0.014870000000000001,0.022860000000000002,0.013080000000000001,0.032240000000000005,0.01336,0.01099,0.0092,0.0070799999999999995,0.0062,0.03087,0.00659,0.0168,0.01437,0.011810000000000001,0.4501,0.0070599999999999994,0.02558,1.0,0.00897	CC1=CC(=CC=C1)NC(=O)CC2C(=O)N(C(=S)N2CC3=CC=NC=C3)C4=CC=C(C=C4)OC	YHJCVNDRHXWDDB	C25H24N4O3S	C25H25N4O3S	460.156914	461.16419	[M+H]+	Orbitrap	20.0	train	True
-51	83978	MassSpecGymID0107715	50.20916,50.352497,51.792907,52.185714,52.335927,52.731433,52.839545,52.911664,53.038918,53.285569,53.489093,53.77471,53.943617,54.302052,54.479519,54.690936,55.018183,55.054551,55.469796,56.049718,56.368764,56.562853,56.814847,56.905568,56.991771,57.03377,57.070171,58.343022,58.748577,59.100959,59.248824,59.602469,60.044643,60.358925,60.852421,61.625541,62.151544,62.217068,62.790962,63.150736,63.489259,63.587589,63.753157,64.663735,64.96314,65.004576,65.038773,65.230788,65.918707,66.55281,67.029334,67.05438,67.383739,68.049604,68.057687,68.786453,69.033585,69.05297,69.069988,70.010504,70.028843,70.065244,70.325889,70.77237,71.049199,73.156834,73.386888,74.0237,74.500435,74.868429,75.387542,77.038674,77.551386,77.782825,79.054239,79.717639,79.978205,80.049494,80.843637,81.033548,81.052894,81.057293,81.069902,81.416332,82.028747,82.065124,82.073256,83.049172,84.044428,84.677592,84.731651,85.028433,85.064802,85.067799,85.274907,87.467481,87.602985,87.940707,88.039348,88.368692,89.064464,90.280426,91.054296,91.057265,92.0577,92.722459,93.057353,93.069931,93.07318,94.028747,94.065173,94.073206,94.888543,95.049133,95.068513,95.085519,96.044386,96.080782,96.088873,97.061473,97.064837,97.230588,98.096534,98.709114,98.953739,99.044091,99.080461,99.507314,100.08376,100.467012,101.177658,101.49253,103.054027,103.316177,105.044811,105.069915,105.286821,106.065137,106.07333,106.235386,106.342508,107.049218,107.072953,107.085532,107.520985,108.044386,108.080763,108.089129,108.525167,109.064845,109.08432,109.08856,109.274028,109.769288,110.060057,110.06815,110.092123,110.096407,111.080502,112.039287,112.146289,112.894451,113.042638,113.653624,113.926508,114.110366,115.054067,116.789429,117.000533,117.057269,117.070133,119.049174,119.060467,119.915939,120.080973,121.064827,121.088499,121.321328,121.366451,121.500796,122.068363,122.096432,122.560453,123.080409,123.094761,123.099771,123.275929,124.083631,124.112197,124.857608,126.055011,126.091717,127.058382,127.975774,128.034195,129.233453,129.295275,132.080775,132.507197,133.064847,134.096433,134.203805,135.067617,135.567958,136.075757,137.156749,138.054989,138.091414,139.075463,140.107004,140.438151,141.197087,142.151589,142.369504,146.516028,146.934602,148.886532,148.959515,149.476006,150.084889,150.091438,150.470194,150.87239,151.075477,151.094838,152.07071,152.107191,153.078355,153.967864,154.086318,154.934454,157.000103,157.495404,157.989315,163.487108,166.086403,168.101924,169.105386,169.689743,172.191374,172.820919,175.422315,175.643344,175.865087,178.086235,186.93894,187.903497,188.0262,189.280065,194.803358,194.975345,196.191938,197.235701,208.751286,208.848027,220.071018,222.34704,225.606167	0.00014078,0.00026299,0.0002965,0.00032415,0.00030724,0.00030767,0.00033077000000000003,0.00015094,0.02219107,0.00027672,0.00028152,0.00036003,0.00025874000000000003,0.000202,0.00031825,0.00035523,0.00450005,0.04130329,0.00033820000000000003,0.00081231,0.00035929999999999995,0.00024502,0.00033505,0.00032105,0.00029363,0.013269169999999999,0.0005587799999999999,0.00026718,0.00037026,0.00020647,0.00033455,0.00033792999999999996,0.019042669999999998,0.00039192,0.00035561,0.00039837,0.00039383,0.00028457,0.00032477,0.0003362,0.00029648,0.00033556000000000005,0.00033223000000000004,0.00035973,0.00015365,0.00028462999999999996,0.00262839,0.00035992999999999995,0.00034042999999999996,0.00026595,0.00028257,0.17029204,0.00027761999999999996,0.14992985,0.00499427,0.00030986,0.0025812,0.00129786,0.00808833,0.00031711999999999995,0.00668778,0.00799978,0.00017859,0.00025656,0.00251893,0.00028752,0.00020995,0.18657962,0.00028471,0.00030178,0.00043298999999999996,0.00166738,0.00027434,0.00029884999999999997,0.08544753999999999,0.00032402,0.00017260000000000002,0.9987211899999999,0.00034668,0.00186912,0.04787897,0.00098528,0.31531271,0.00026519,0.006798070000000001,0.02572305,0.01948637,0.0053983899999999994,0.01526546,0.00029642000000000004,0.00026476,0.02932698,0.02561803,0.00028065,0.00030223,0.00032362,0.00026572,0.00015533,0.07495991,0.00034401,0.00026887,0.00037146,0.05349552,0.00059525,0.00035715,0.0002327,0.00420833,0.23342569999999999,0.0035604,0.01679952,0.06901273,0.01624571,0.00029423000000000003,0.013259890000000002,0.00134516,0.4956943,0.00730965,0.02595835,0.03497695,0.00047274999999999997,0.046918119999999994,0.00035226,0.00019371,0.0002825,0.00041227,0.0009852700000000001,0.08338729,0.00029038999999999996,0.00219591,0.00031032,0.00028944999999999996,0.00041821999999999996,0.00028826000000000004,0.00031274000000000004,0.00339139,0.10143566,0.00041251000000000005,0.00280312,0.0046647,0.0001747,0.00029743,0.00087988,0.07281924000000001,0.05352779,0.0001463,0.02244579,0.20672426000000002,0.0002196,0.00032441999999999996,0.12340405,0.01246047,0.08257304,0.00036378,0.00032946999999999995,0.00265953,0.00638996,0.0016926299999999999,0.011068940000000001,0.00045609,0.10121965,0.00021239000000000002,0.00033424,0.00094531,0.000339,0.00031501,0.0001711199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-52	229604	MassSpecGymID0411877	90.354042,98.983711,104.106674,105.364182,110.080811,124.999619,153.153656,166.062363,176.165878,182.988968,183.521362,183.527405,183.626175,183.632431,183.655853,183.662537,183.678558,183.685043,183.753616,183.76059,183.775925,183.783478,183.790543,183.798706,183.805984,183.8134,183.820831,183.828735,183.836029,183.843506,183.851242,183.858719,183.866089,183.873734,183.881485,183.888641,183.896332,183.903946,183.911469,183.919083,183.926498,183.933853,183.941986,183.948944,183.95665,183.964478,183.97168,183.979233,183.987076,183.994263,184.001953,184.009628,184.017014,184.024765,184.032059,184.039536,184.047455,184.072906,184.099945,184.107666,184.115112,184.122559,184.130249,184.13768,184.145233,184.153122,184.160324,184.167953,184.175674,184.182861,184.190796,184.198456,184.205505,184.21344,184.220886,184.228378,184.23645,184.24324,184.251526,184.258499,184.266205,184.273743,184.28183,184.288757,184.296295,184.304474,184.311569,184.318893,184.327362,184.334747,184.341934,184.349106,184.356934,184.36438,184.371964,184.380814,184.387024,184.394913,184.40239,184.409744,184.418076,184.425003,184.432983,184.440018,184.455872,184.46283,185.07666,185.166321,193.079163,262.251495,264.267853,269.746582,333.865723,337.809387,350.726288,513.977234,526.496521,555.371277,598.291687,728.496033	0.00030282206822433526,0.006502631837600316,0.010150138737026153,0.00031378572440632395,0.0003107105946389505,0.040052719662257506,0.00041894164916948806,0.0016001771699106677,0.0003649243604821947,0.0021449838159460707,0.00035761823169574763,0.0006479606841549167,0.0005257062543736729,0.0010264507988987542,0.0006031744660397801,0.0009740887128406149,0.0006011671142029737,0.000950508347872139,0.0007661853636713432,0.0010028687590360017,0.0010267263685497115,0.000986165175703856,0.0012293259148927185,0.0009575147529549596,0.0010977480589827212,0.0011926501651876417,0.0013361183892393715,0.0011902969661865795,0.0012899146494827845,0.0013837007066594433,0.0013302501124219063,0.0014097298661449981,0.0016164427713740214,0.001605955679318928,0.0015083556586662759,0.0018651866733389855,0.001791801074370663,0.0017891472408004484,0.001863238158878734,0.0019085235277207016,0.0021904581923691585,0.0025258121201074085,0.0020846348013454368,0.0027588157655840414,0.002734182086704281,0.0026114153183436958,0.0031557595717917305,0.003451174850441745,0.0033713325292627117,0.0041601406851502435,0.004293414947521148,0.004467794110666431,0.005318437986793195,0.005607276902299152,0.006874002901966232,0.006973618326602444,0.004647640073815324,1.0,0.0072537188721891075,0.006726278941077043,0.006142450851724179,0.005782445905234918,0.0049634781059876495,0.004801110630393108,0.004349796110123702,0.0034428488889164124,0.003600420492773176,0.003278918345397253,0.002918460479083333,0.0031984700921169466,0.002473627017727929,0.0022625841275862356,0.002668763524073658,0.002150036896768897,0.002087902873441995,0.002010333745515901,0.0016753474875130917,0.0022649504416183174,0.0014822749117207306,0.0017944546154611218,0.0016390775146711799,0.001527849403367412,0.00125068991840934,0.0015109883608725658,0.0015002554282414723,0.001184120330946813,0.0012928252540153106,0.0014341577777567205,0.0009248977161733172,0.0011336886888751818,0.0014330025997122803,0.0012397558814731759,0.0012064370974159788,0.00108583940070898,0.001095982285874041,0.000717014841780763,0.0011547036040743326,0.0009508218802016349,0.0009038968650721496,0.0010008780570569806,0.0007769212843711279,0.000954209593231541,0.0008453403633926667,0.0008663989237341876,0.0006587646595218538,0.0007997939259266665,0.006156120620143633,0.002027786438743361,0.00036651365727505714,0.001619262879088645,0.0016629445229323155,0.000397639471098113,0.0004091186711988096,0.00036830037909703887,0.0004161562247787506,0.000402827057988663,0.0016430275874814784,0.0004353873692169683,0.0004001934437230524,0.0071982447143797154	CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCC/C=C\CCC)O	YMTVMVYOUDDTQJ	C41H79N2O6P	C41H80N2O6P	726.567724	727.575	[M+H]+	Orbitrap		train	False
-53	101364	MassSpecGymID0144801	63.022999,63.028999,65.042999,75.027,77.035004,77.041,89.040001,90.043999,91.054001,101.042,102.052002,103.058998,115.059998,117.040001,128.063004,129.035995,129.039993,141.074005,145.031006,145.039993,147.048004,152.063004,152.067001,157.031998,165.078995,236.082993	0.101,0.076,0.127,0.114,0.063,0.101,1.0,0.076,0.278,0.19,0.114,0.101,0.19,0.051,0.089,0.443,0.443,0.051,0.228,0.114,0.342,0.076,0.076,0.051,0.063,0.051	C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3	URFCJEUYXNAHFI	C15H12O4	C15H13O4	256.072724	257.08	[M+H]+	Orbitrap		train	False
-54	70055	MassSpecGymID0088633	50.72958,53.039131,55.018269,55.934841,56.96534,68.997437,72.937424,76.897087,77.0392,79.054489,81.070107,81.86676,82.682632,88.968369,91.054253,92.376831,93.069946,95.049141,95.638977,100.991577,103.054108,104.282928,105.069817,107.049133,107.95063,115.0541,121.064682,128.950623,131.048981,132.057037,133.053192,133.064621,134.036102,135.043747,135.94548,136.210892,137.023209,145.508759,146.961365,148.051926,149.012131,149.05957,153.936356,153.955795,154.514175,176.046875,176.446182,177.054443,294.127167	0.0003940261683361867,0.0024038064717486784,0.005765525425564461,0.005944642254631928,0.0010719239693029855,0.018811586837798062,0.0017107894207830754,0.0004339841861901696,0.0006947141096389385,0.039588213341257054,0.014937510442696268,0.0004372240254756277,0.0004927641275120518,0.0016893447702745672,0.01630101994769048,0.00044339514792411926,0.024345695171544092,0.0019278586529087663,0.00044246947955684554,0.000528556637713303,0.039754833647366324,0.00048350744383931447,0.17471018480506117,0.005666787466388596,0.000873213826461557,0.016281889468100157,0.12784220686744105,0.006851642976498977,0.008435770109026764,0.002770988257433927,0.0009560611453325563,0.026994649482559096,0.0005371962091411911,0.000599524545870956,0.0031995727114816665,0.0005023293673072138,0.0008145881632008871,0.0007385290790232285,0.0046821848797317656,0.005679438267408004,0.0020409444717773744,0.01623205765432859,0.0007749387014693288,0.0022148158467636242,0.0066732975377375705,0.0019422065126015091,0.0006339285535212965,1.0,0.00044046386476108575	CC1=CC(=O)OC2=C1C=CC(=C2)O	HSHNITRMYYLLCV	C10H8O3	C10H9O3	176.04772400000002	177.055	[M+H]+	Orbitrap		train	False
-55	85624	MassSpecGymID0110578	81.07088,85.0274,95.08647,109.09775,109.10338,119.0843,133.09956,147.11131,189.16315	0.408,0.344,0.912,0.456,0.336,0.56,0.384,0.43200000000000005,1.0	CC(=CC/C=C(/C)\[C@H]1CC[C@]2([C@@H]1[C@H](CC3[C@]2(CCC4[C@@]3(CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)C	PHLXREOMFNVWOH	C36H60O7	C36H61O7	604.4339047	605.4411807	[M+H]+	QTOF	50.0	train	True
-56	67706	MassSpecGymID0085569	97.0648,128.107,129.1148,237.9392,253.9334,284.9765,288.0455,296.9766,352.0074,365.0392	0.09534776,0.1771661,0.14749188,0.02276527,0.00617114,1.0,0.16463298999999998,0.15617345,0.20513739,0.18270071000000002	CC1(CCCO1)CN(C)S(=O)(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N	SMNOERSLNYGGOU	C13H19ClN2O5S2	C13H20ClN2O5S2	382.042424	383.0497	[M+H]+	Orbitrap	34.474473	train	True
-57	44448	MassSpecGymID0055564	53.0024,55.0542,57.0699,58.0652,69.0699,71.0855,92.0495,105.07,107.0491,120.0556,121.0649,129.0699,134.0728,135.0802,149.0963,183.0685,184.0757,184.2061,209.0958,210.0915,212.0819,224.1071,225.1148,238.0976,252.1133,253.121,324.2073	0.0065775700000000005,0.01074046,1.0,0.0051674699999999995,0.00802252,0.015333369999999999,0.01958852,0.0070389,0.0063443300000000005,0.04148882,0.01599955,0.0120241,0.01282512,0.01523207,0.00888484,0.00756894,0.01688445,0.011182099999999999,0.007647650000000001,0.04356961,0.6371433400000001,0.03030413,0.0132429,0.02118186,0.021213799999999998,0.09182344,0.62344493	CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2	IYAZLDLPUNDVAG	C20H25N3O	C20H26N3O	323.199724	324.207	[M+H]+	Orbitrap	45.0	train	True
-58	52997	MassSpecGymID0068390	51.02234,52.01736,77.03794,78.0417,93.05647,94.06351	0.919,0.40299999999999997,1.0,0.091,0.16399999999999998,0.14800000000000002	C1=CC=C(C=C1)N	PAYRUJLWNCNPSJ	C6H7N	C6H8N	93.0578485117188	94.0651245117188	[M+H]+	QTOF	30.0	train	True
-59	68507	MassSpecGymID0086605	69.0699,86.0962,96.1828,118.0652,130.0652,132.0808,141.1018,144.0809,169.0978,170.0599,171.113,172.0762,174.0911,182.0608,198.1278,255.1485,256.1091,272.1761,298.1553,300.1706,312.1706,342.1818,354.1803,410.2448	0.028028028028028028,0.003003003003003003,0.002002002002002002,0.003003003003003003,0.8998998998998999,0.05805805805805806,0.011011011011011011,0.018018018018018018,0.004004004004004004,0.018018018018018018,0.004004004004004004,0.007007007007007007,0.009009009009009009,0.003003003003003003,0.11911911911911911,0.003003003003003003,0.006006006006006006,0.008008008008008008,0.002002002002002002,1.0,0.08508508508508508,0.07707707707707707,0.006006006006006006,0.005005005005005005	CC(C)CC1C(=O)N2C(CC3(C2N(C4=CC=CC=C43)C(=O)C)C(C)(C)C=C)C(=O)N1	BMRZKNPRSPWNNW	C24H31N3O3	C24H32N3O3	409.236524	410.2438	[M+H]+	Orbitrap	32.819504	train	True
-60	119857	MassSpecGymID0179242	54.058193,57.033932,58.065636,59.073334,60.0812,61.078175,61.084534,61.087051,70.065323,72.081078,76.039566,78.255798,79.46048,84.044395,84.080986,85.028458,86.031738,86.037117,86.039543,86.09639,87.032646,88.086922,94.929573,100.021797,102.054749,103.038773,104.106865,105.350464,112.112106,113.115143,116.070572,129.138702,130.049973,130.086777,130.142319,132.533249,135.977371,142.032181,142.050079,144.101959,145.049667,145.105392,146.027069,146.052933,146.981842,158.129318,164.992523,188.055664,199.989761,203.052933,203.149796,203.223038,203.930954,204.058701,204.123154,205.068298,205.126587,206.055634,206.084686,206.128357,206.152481	0.0004291575980378749,0.003615731928665975,0.0037281783629440836,0.000682814030803698,0.16515531063892414,0.000611217828494753,0.005394470331045963,0.0006160373824074007,0.0009412457295563002,0.0023707155827410215,0.008944085580395831,0.0005138164414619095,0.0005473457506083114,0.012589488418129294,0.0070710143737767826,1.0,0.05223325685730001,0.0009021758504668412,0.000677409857776283,0.026999899151513955,0.0033417045121712564,0.0010114939474144408,0.003025318787799433,0.0008983939632431533,0.0006056479630811604,0.0008019137068709495,0.0010077394602744313,0.000536282662336505,0.033924194363531356,0.00408450568236662,0.0011689541616720343,0.03923168232391616,0.01260405900598156,0.0009679184943065162,0.006473895302154593,0.0005319946508833639,0.0005873420163026916,0.0035813795859371157,0.007328966443482408,0.0337017657705239,0.15163835997597988,0.0028732857522000056,0.00266043922665534,0.011373090407888451,0.1151260354616099,0.0007694397278096715,0.0007260820096712198,0.003338010167080266,0.0008633159518658911,0.008901581483900328,0.002688050828695744,0.0055348089153238,0.004025007736305296,0.005220784759332102,0.3764003425495733,0.0007939714163803706,0.05072678296682306,0.03879445991091805,0.0008578428480600651,0.0037853467933269534,0.003116949505524785	CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	RDHQFKQIGNGIED	C9H17NO4	C9H18NO4	203.115724	204.123	[M+H]+	QTOF		train	False
-61	72426	MassSpecGymID0091757	92.0497,94.0652,108.0443,146.0713,152.0816,156.0114,208.0175,226.0278,235.0979,301.0754	0.00517671,0.00156086,0.00920312,0.029210840000000002,0.00133475,0.44642817,0.0026298199999999997,0.0014192599999999999,0.005650659999999999,1.0	C1=CC=C2C(=C1)N=CC(=N2)NS(=O)(=O)C3=CC=C(C=C3)N	NHZLNPMOSADWGC	C14H12N4O2S	C14H13N4O2S	300.068124	301.0754	[M+H]+	Orbitrap	15.0	train	True
-62	227023	MassSpecGymID0408338	90.571297,95.085793,98.984192,104.107025,109.100784,123.116707,124.999924,135.117188,136.263214,146.981689,147.985291,163.015488,164.008499,166.062286,176.534851,183.866287,183.873428,183.880783,183.93396,183.94136,183.948898,183.956207,184.001785,184.009216,184.01683,184.024277,184.03183,184.039276,184.047043,184.073212,184.099762,184.1073,184.114944,184.122269,184.12999,184.137466,184.167831,184.175201,184.183044,184.190384,184.197983,184.205429,184.212891,184.372467,184.37915,225.27478,225.293076,238.821884,247.241058,265.252838,281.757385,308.295288,339.290771,341.296326,372.983551,391.615967,395.512787,445.270752,478.327484,480.34494,504.345154,506.360565,515.28363,537.524963,538.527649,539.530701,559.504517,560.511841,561.508789,603.534607,651.509766,683.496277,684.501831,685.504883,743.383667,743.57373,744.386841,744.587952,1180.217163,1261.306641,1297.262329,1304.506348,1421.580078	0.00042517455477920414,0.0011215298236312513,0.0022591107109073863,0.005847557792661816,0.0013517534362554539,0.000576480657660511,0.015847209347520937,0.0006949492731112248,0.0004606529834831192,0.01135781605941796,0.0008599222461388205,0.0004899858468119285,0.0009089196020265325,0.0004813853972816818,0.000450013278413765,0.001521238309893598,0.002021881377471429,0.0016480736588934306,0.002061268339544809,0.0032913088545298663,0.001907992178904651,0.003061241325624967,0.004591583534672616,0.004647332911328555,0.005784908783726032,0.006524490385272062,0.006523750258167051,0.007179787567948061,0.006698048016755785,1.0,0.006554995487939727,0.0075719315395632,0.007456436100423215,0.006110475476887996,0.005802013955462804,0.004992173515879453,0.0032259295958261443,0.003564437669762257,0.002959150420001982,0.0030708860097836952,0.0032886716966469987,0.001892789958251169,0.002524080523362276,0.0007037039982019464,0.0014240468868249373,0.00040488082833750014,0.0004896925100944728,0.00045842458267379303,0.0007298911933351427,0.0023750740778385763,0.0005464331215758602,0.0006160872342319362,0.0011637983495329668,0.0004848956587430315,0.0004464183137386303,0.00048292030046493225,0.0003984524491364804,0.002207004574880992,0.001283481266246756,0.007682808582657625,0.012037626925600309,0.001289779835273295,0.00042413668778009853,0.002407019959725687,0.012469948318421555,0.0047209312031439325,0.0006475226332693983,0.004086707922981124,0.0014917332052891003,0.03354553782224145,0.00045944912426990915,0.002643108673697142,0.029380046761857178,0.011842299016013642,0.00746951234667134,0.006072509231824707,0.004904683190986018,0.02173886361764986,0.0005067643750605786,0.000919010090304363,0.003495413364964885,0.0005500890624327635,0.0006509435458152938	CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC	CRBBMHQTIAELIS	C42H82NO7P	C42H83NO7P	743.583724	744.591	[M+H]+	Orbitrap		train	False
-63	33171	MassSpecGymID0040586	125.006,146.0712,159.0417,160.0449,175.0369,191.0315,191.0687,192.0708,207.0095,207.0633,223.0585,224.0643,239.0357,256.0886,266.0372,267.0459,268.0509,284.0485,285.0511,299.0715,300.0744,316.0755	0.01674641,0.03979991,1.0,0.05719878,0.07764245,0.16811657,0.61157025,0.05937364,0.1215746,0.02805568,0.1461505,0.0200087,0.09786863999999999,0.02196607,0.04219226,0.22640278,0.03588517,0.22292300999999998,0.04219226,0.18964767,0.03153545,0.04066986	COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)C3=CC=CC=C3	BEZZFPOZAYTVHN	C15H13N3O3S	C15H14N3O3S	315.067724	316.075	[M+H]+	QTOF	30.0	train	True
-64	7411	MassSpecGymID0009406	51.023399,53.002602,53.039001,55.0182,63.023201,65.039101,80.025398,89.038696,91.054497,119.049103,137.059296,137.072403,137.077698,154.085999,154.108307	0.0004562327515073111,0.0002727265025785193,0.0001789959196740321,0.00025384257840006916,0.0003517960179283141,0.0005223895300607239,0.00018184018090999158,0.00022986592655747237,0.0013619917035297521,0.00028279128175328234,1.0,0.0587373998210068,0.03618829445053799,0.028378382791320135,0.0008304843700336018	C1=CC(=C(C=C1CCN)O)O	VYFYYTLLBUKUHU	C8H11NO2	C8H12NO2	153.07872400000002	154.086	[M+H]+	Orbitrap		train	False
-65	34524	MassSpecGymID0042141	115.0534,116.0596,117.0694,119.0484,119.085,120.0884,121.0641,122.068,123.0425,123.0602,123.08,125.0586,127.0403,127.0536,128.0612,129.0683,130.0756,131.0481,131.0846,132.0557,132.088,133.0634,133.0997,134.0686,135.0442,135.0797,136.0833,137.059,137.0745,139.054,139.0738,141.0541,141.0689,142.0753,143.0847,144.0564,144.0884,145.0634,145.1003,146.051,146.0706,146.1035,147.0794,148.0828,149.0586,149.0772,149.0964,151.0385,151.0559,151.0747,152.0614,153.0548,153.0694,154.076,155.0844,156.0538,156.0901,157.0636,157.0999,158.0715,159.0793,160.0834,161.0583,161.095,162.0636,162.0999,163.0743,165.069,166.0751,167.0842,168.0562,168.0914,169.0639,169.1003,170.0703,171.0795,172.0843,173.0952,174.098,175.0752,175.091,175.1117,176.0607,177.069,177.0914,178.0766,179.0841,180.0909,181.0641,181.0991,182.0715,182.1064,183.0792,183.1151,184.0868,184.1207,185.0598,185.0948,185.1312,186.1005,187.0747,187.1104,188.0777,188.1142,189.0691,189.0895,190.0766,191.084,192.0918,193.0991,194.0718,194.1058,195.0798,195.1157,196.0865,196.1212,197.0948,197.1318,198.1022,198.1353,199.0741,199.11,200.0782,200.1144,201.0895,201.1236,202.0758,203.0851,203.1032,204.0912,205.0636,205.0999,206.0709,206.1066,207.0791,207.1158,208.0876,208.1196,209.0947,209.1308,210.102,211.076,211.1101,212.0824,212.1169,213.1267,214.0948,214.1305,215.0856,215.1025,215.1385,216.0917,217.1004,218.0722,218.1074,219.0785,219.1155,220.0872,220.1227,221.095,221.1315,222.1023,222.136,223.1104,224.0814,224.1178,225.0889,225.1266,226.0766,226.0979,226.1306,227.0848,227.1063,227.1424,228.0936,228.111,228.1473,229.1005,230.1079,231.0806,231.1162,232.0866,232.123,233.0954,233.131,234.1026,234.1369,235.1111,235.1471,236.0831,236.1171,236.1494,237.0907,237.1263,238.0978,238.1327,239.1045,239.1417,240.0957,240.1093,240.146,241.1008,241.1213,241.1565,242.1079,243.0807,243.1147,244.0871,244.1208,245.0952,245.1314,246.1026,246.1377,247.0729,247.1105,247.1446,248.1183,249.0899,249.1252,250.0975,250.1323,251.1051,251.1415,252.1139,252.1488,253.1214,253.1587,254.1288,254.161,255.0825,255.1192,255.1383,256.1241,257.0996,257.1304,258.1025,258.1363,259.1112,260.1188,261.0899,261.1257,262.0975,262.1336,263.1059,263.1426,264.1129,264.1464,265.122,265.1581,266.1268,266.1621,267.1147,267.1369,268.1419,269.1493,270.1037,271.1105,272.1215,273.0899,273.1253,274.0975,274.1325,275.1057,275.1426,276.1123,276.1456,277.1213,277.1535,278.1298,279.1077,279.1375,280.1102,280.145,281.1195,281.1527,282.1556,283.1506,283.167,285.1256,287.1078,288.1134,289.1196,290.1262,291.1386,292.1456,293.1177,293.1531,294.1549,295.1316,296.144,297.1467,303.139,304.1399,305.1113,308.134,311.1642,321.1478,322.1543,339.1602	0.08063440999999999,0.01139544,0.049980010000000005,0.00753032,0.08030121,0.00926296,0.58036785,0.048447290000000004,0.027922159999999998,0.00726376,0.025922960000000002,0.03345329,0.007596960000000001,0.014327600000000001,0.16486739,0.11302146,0.02638944,0.04218313,0.1547381,0.07037185,0.02159136,0.11941890000000001,0.03105424,0.01725976,0.01026256,0.19059042999999998,0.01739304,0.048780489999999996,0.02052512,0.0136612,0.03638545,0.01679328,0.11788618,0.05311209,0.21757963,0.08569905,0.03252033,0.35852325999999995,0.08483273000000001,0.0062641599999999995,0.08596561,0.0139944,1.0,0.1030921,0.02718912,0.00906304,0.01279488,0.02252432,0.005264560000000001,0.03318673,0.027389039999999996,0.01606024,0.05811009,0.0213248,0.17546315,0.014794080000000001,0.03825137,0.07397041,0.05617753,0.27409036,0.87385046,0.12381714,0.05657737,0.21531387,0.0123284,0.03451953,0.03745169,0.12588298,0.05331201,0.09956018,0.0179928,0.03132081,0.09536186,0.08449953,0.05384513,0.98307344,0.17126483,0.5,0.07483672999999999,0.01725976,0.010995600000000001,0.01626016,0.00773024,0.01739304,0.00846328,0.06557377,0.16333467,0.08723177,0.06310809,0.11062242,0.09962681999999999,0.05984273,0.16640011000000002,0.03671865,0.08043449000000001,0.00679728,0.01592696,0.26682659999999997,0.0239904,0.04984673,0.16926563000000003,0.055644410000000005,0.02225776,0.00646408,0.04065041,0.01905904,0.06930561,0.1110889,0.21051579,0.14800746,0.04524857,0.05431161,0.23430627999999998,0.12688258,0.18725843,0.03332001,0.33826469000000003,0.12381714,0.17806211000000002,0.020924960000000003,0.028655200000000002,0.1500733,0.005864319999999999,0.02285752,0.016659999999999998,0.00819672,0.028188719999999997,0.07017193,0.00946288,0.06877249,0.02192456,0.13454618,0.01439424,0.08023457,0.04471545,0.23403972,0.25023323999999997,0.05197921,0.48973744,0.03731841,0.38971078,0.01646008,0.26975876,0.01039584,0.07816873,0.8799147,0.01119552,0.16340131,0.04491537,0.009196320000000001,0.03971745,0.05711049,0.08663201000000001,0.02019192,0.05764361,0.06024257,0.09302945,0.10249234,0.04778088999999999,0.20505131,0.08816473,0.2564974,0.01592696,0.43735839,0.0169932,0.23690524,0.04364921,0.45035319,0.006664,0.02758896,0.08050112999999999,0.0176596,0.04091697,0.03785153,0.02785552,0.01406104,0.00859656,0.06530721,0.10509130000000001,0.0449153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-66	15491	MassSpecGymID0019111	67.0543,69.0336,79.0543,81.0699,83.0492,91.0543,93.0699,95.0492,95.0856,97.0649,101.0398,103.0544,105.07,107.0492,107.0856,109.0649,115.0543,116.0622,117.0699,119.0856,121.0649,123.0605,123.0805,128.0622,129.07,130.0778,131.0856,133.0648,133.1013,135.0805,141.0698,142.0779,143.0857,145.065,145.1013,146.0728,147.0805,153.07,154.0777,155.0856,156.0936,157.1013,158.0725,159.0806,161.0962,163.1115,165.0701,166.0783,167.0856,168.0934,169.1012,171.0805,171.1167,173.0962,178.0778,179.0856,180.0935,181.1015,182.1091,183.0805,183.117,185.0962,191.0855,192.0933,193.101,194.1089,195.1167,196.1246,197.096,197.1324,199.1114,205.1012,206.109,207.117,209.0961,209.1324,211.1115,217.101,221.1326,223.1117,225.1275,231.1169,243.1379,251.1429,269.154	0.2752752752752753,0.06806806806806807,0.43243243243243246,0.26426426426426425,0.21921921921921922,0.9079079079079079,0.44044044044044045,0.3333333333333333,0.27127127127127126,0.3783783783783784,0.2072072072072072,0.11411411411411411,1.0,0.15715715715715717,0.17617617617617617,0.18118118118118118,0.22522522522522523,0.07007007007007007,0.34534534534534533,0.5585585585585585,0.5995995995995996,0.0940940940940941,0.36036036036036034,0.5225225225225225,0.4034034034034034,0.11511511511511512,0.5055055055055055,0.13413413413413414,0.21121121121121122,0.17017017017017017,0.3183183183183183,0.38538538538538536,0.6516516516516516,0.16816816816816818,0.3123123123123123,0.07007007007007007,0.2502502502502503,0.1931931931931932,0.14614614614614616,0.4574574574574575,0.12612612612612611,0.2852852852852853,0.06806806806806807,0.22522522522522523,0.16616616616616617,0.07607607607607608,0.3353353353353353,0.24624624624624625,0.35035035035035034,0.14614614614614616,0.3953953953953954,0.13013013013013014,0.0970970970970971,0.13613613613613615,0.08308308308308308,0.24824824824824826,0.14914914914914915,0.5185185185185185,0.17917917917917917,0.07407407407407407,0.21621621621621623,0.0920920920920921,0.18018018018018017,0.15415415415415415,0.22922922922922923,0.07307307307307308,0.23923923923923923,0.06906906906906907,0.07907907907907907,0.19119119119119118,0.09009009009009009,0.12912912912912913,0.17517517517517517,0.13313313313313313,0.14114114114114115,0.1031031031031031,0.12012012012012012,0.11511511511511512,0.08008008008008008,0.07307307307307308,0.07607607607607608,0.06806806806806807,0.08208208208208208,0.09309309309309309,0.07007007007007007	CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)CC[C@@]43C)F)O)C)O	SYWHXTATXSMDSB	C23H31FO6	C23H32FO6	422.210424	423.2177	[M+H]+	Orbitrap	75.0	train	True
-67	107549	MassSpecGymID0156421	55.054699,67.054604,69.070198,81.07,83.085701,93.069801,95.085503,97.064598,97.101303,99.080498,105.07,107.085602,109.064697,109.101196,119.085403,121.064903,121.100998,123.080399,123.1166,131.085693,133.101303,135.080399,135.116699,137.095993,137.131897,139.111694,143.085602,145.101105,147.080597,147.116699,149.095993,149.132401,151.111496,157.100998,159.080795,159.117004,161.096207,161.132202,163.111801,163.147995,165.127304,171.080093,171.116592,173.096405,173.132095,175.111893,175.147797,177.127594,183.117203,185.132095,187.112,187.147903,189.127502,193.123093,197.132294,199.147797,201.126602,201.163193,203.143204,205.122498,209.132507,213.163498,215.144608,215.179398,217.122299,217.159607,221.152802,223.148697,225.163696,227.143906,231.137695,231.210403,239.179703,241.1586,241.194794,243.173203,245.152802,255.210297,259.205292,265.195007,273.220703,283.205811,301.216095,319.227386,361.238007,379.248688	0.04693877551020408,0.05714285714285714,0.13673469387755102,0.2653061224489796,0.12857142857142856,0.15714285714285714,0.24489795918367346,0.1326530612244898,0.0653061224489796,0.1489795918367347,0.06938775510204082,0.30612244897959184,0.0673469387755102,0.22448979591836735,0.1346938775510204,0.22448979591836735,0.16938775510204082,0.08775510204081632,0.20408163265306123,0.05918367346938776,0.11836734693877551,0.2857142857142857,0.11428571428571428,0.061224489795918366,0.04897959183673469,0.036734693877551024,0.04897959183673469,0.20408163265306123,0.09795918367346938,0.15510204081632653,0.09387755102040816,0.09591836734693877,0.03877551020408163,0.1326530612244898,0.036734693877551024,0.3469387755102041,0.17959183673469387,0.17142857142857143,0.0836734693877551,0.04081632653061224,0.04285714285714286,0.036734693877551024,0.0836734693877551,0.05918367346938776,0.19387755102040816,0.2653061224489796,0.11224489795918367,0.09183673469387756,0.05102040816326531,0.24489795918367346,0.08775510204081632,0.08979591836734693,0.12040816326530612,0.030612244897959183,0.061224489795918366,0.1469387755102041,0.08775510204081632,0.04693877551020408,0.2653061224489796,0.04897959183673469,0.05510204081632653,0.11224489795918367,0.0326530612244898,0.04285714285714286,0.03469387755102041,0.05102040816326531,0.036734693877551024,0.053061224489795916,0.05714285714285714,0.11224489795918367,0.04897959183673469,0.04081632653061224,0.0653061224489796,0.053061224489795916,0.16122448979591836,0.044897959183673466,0.07959183673469387,0.1836734693877551,0.19387755102040816,0.16122448979591836,0.09795918367346938,0.40816326530612246,1.0,0.22448979591836735,0.2653061224489796,0.22448979591836735	CC1CCC2(C(C1(C)CCC(C)CC(=O)O)CC(=O)C=C2COC(=O)C)C	OLDFOHABNQZMKB	C22H34O5	C22H35O5	378.240724	379.248	[M+H]+	Orbitrap		train	False
-68	15757	MassSpecGymID0019396	43.0392,61.9833,62.0048,68.028,68.0618,71.0634,79.0076,96.0555,104.0004,132.0323	0.25725725725725723,0.36436436436436437,0.031031031031031032,1.0,0.036036036036036036,0.12812812812812813,0.024024024024024024,0.1111111111111111,0.41041041041041043,0.021021021021021023	CCNC1=NC(=NC(=N1)Cl)NCC	ODCWYMIRDDJXKW	C7H12ClN5	C7H13ClN5	201.078124	202.0854	[M+H]+	QTOF	50.0	train	True
-69	160231	MassSpecGymID0230336	41.0387,43.054386,53.03875,55.018032,55.054375,67.054314,69.069946,79.054321,81.069962,83.04924,97.06498,141.069946,167.073303,168.081161,170.096802,180.081406,182.09642,194.096832,195.104599,206.096741,210.128204,212.143524,219.105743,220.113205,224.143906,232.112595,233.119888,235.136063,238.123108,240.139252,246.128403,247.13591,248.144028,250.123352,256.11264,257.120392,258.128143,261.151398,262.159119,264.138916,274.159607,275.131348,276.139099,276.173126,277.145111,284.14447,285.1521,290.154236,290.192444,298.160553,300.175354,302.154816,303.16214,318.185913	0.01024,0.00831,0.01278,0.00996,0.008289999999999999,0.022930000000000002,0.00927,0.10305999999999998,0.29281,0.02947,0.02448,0.02031,0.28196,0.287,0.05535,0.015449999999999998,0.00899,0.03179,0.09913999999999999,0.02024,0.90044,0.01133,0.01043,0.01664,0.02529,0.01809,0.0076300000000000005,0.00791,1.0,0.0076500000000000005,0.013300000000000001,0.010709999999999999,0.05551999999999999,0.01813,0.0487,0.025070000000000002,0.027290000000000002,0.012430000000000002,0.01373,0.019299999999999998,0.04682,0.009439999999999999,0.045579999999999996,0.00856,0.02025,0.11196,0.07875,0.01348,0.01097,0.0179,0.29319,0.04604,0.01873,0.1119	CC(C)C1=CC=C(C=C1)C2=CC(=C(C=C2)NC3CCC(CC3)O)C(=O)N	JMGDXIHGWTVBMX	C22H28N2O2	C22H29N2O2	352.215074	353.22235	[M+H]+	Orbitrap	60.0	train	True
-70	34814	MassSpecGymID0042468	50.8456,55.028999,55.0541,58.595402,60.055401,60.1189,71.9953,71.999603,72.080498,72.158401,72.1642,79.275002,97.075699,114.102303,131.128906	0.002736357861087654,0.025998450043248914,0.021105843649868155,0.002894188249994581,0.30291570645372645,0.0043281351537638214,0.003375037526679488,0.011661794413932327,1.0,0.004639697369181646,0.010750279235788985,0.0032154319135069475,0.052628465652949076,0.19807618661807933,0.10146465348073937	C(CCN=C(N)N)CN	QYPPJABKJHAVHS	C5H14N4	C5H15N4	130.121724	131.129	[M+H]+	Orbitrap		train	False
-71	154723	MassSpecGymID0223931	84.080421,121.064697,211.12323	0.48386,0.8242700000000001,1.0	COC1=CC=C(C=C1)CCC(=O)N([C@@H]2CCCNC2)C3=NC=CC4=CC=CC=C43	OKTGXQMSOIQCTJ	C24H27N3O2	C24H28N3O2	389.210324	390.2176	[M+H]+	Orbitrap	60.0	train	True
-72	150508	MassSpecGymID0218985	62.018265,95.023788,109.028084,111.043411,112.031746,112.040009,112.050194,112.058395,112.064392,112.068001,112.073799,112.079178,179.965118,189.950058,207.960449,268.093018	0.00619,0.0022500000000000003,0.00547,0.00153,0.00321,0.00406,1.0,0.01914,0.0137,0.00898,0.00414,0.00185,0.00194,0.00154,0.01171,0.00172	C#C[C@]1([C@H](O[C@H]([C@@H]1O)N2C=CC(=NC2=O)N)CO)O	JFIWEPHGRUDAJN	C11H13N3O5	C11H14N3O5	267.085524	268.0928	[M+H]+	Orbitrap	20.0	train	True
-73	57604	MassSpecGymID0073741	62.0186,78.9942,79.0542,91.0542,95.0491,107.0491,110.9663,124.982,135.044,135.0801,142.9926,151.021,157.0084	0.011011011011011011,0.05105105105105105,0.8288288288288288,0.4544544544544545,0.006006006006006006,1.0,0.009009009009009009,0.47647647647647645,0.4034034034034034,0.044044044044044044,0.10710710710710711,0.02702702702702703,0.021021021021021023	CCOC(=O)C(C1=CC=CC=C1)SP(=S)(OC)OC	XAMUDJHXFNRLCY	C12H17O4PS2	C12H18O4PS2	320.030624	321.0379	[M+H]+	Orbitrap	38.524548	train	True
-74	115020	MassSpecGymID0171882	148.075,176.07	0.013729700000000001,1.0	COC1=CC2=C(C=C1)NC=C2C=O	TUWARWGEOHQXCO	C10H9NO2	C10H10NO2	175.064022528	176.071298528	[M+H]+	QTOF	10.0	train	True
-75	52596	MassSpecGymID0067910	50.0152,51.0228,53.0022,53.0386,55.0178,65.0385,67.0541,68.997,75.0228,77.0385,79.0541,80.0257,81.0334,81.0697,89.0386,91.0542,93.0335,94.0413,95.0491,98.0362,101.0386,102.0464,103.0542,105.0336,109.0648,111.044,115.0541,118.0411,121.0284,125.0597,128.062,129.0334,141.0696,147.044,151.0542,152.062,153.0698,165.0698,166.0776,167.0854,169.0646,176.062,177.0697,178.0776,179.0851,181.0646,194.0725,195.0798,223.0752	0.0038841199999999996,0.00709225,0.01727801,0.32508128,0.02227039,0.81907798,0.00565654,0.12372193,0.01120734,0.25847078,0.00477029,0.0021989,0.03275215,0.00452976,0.00220281,0.00495844,0.26471716,0.0381655,1.0,0.00535796,0.007477780000000001,0.02708605,0.65114852,0.08718545000000001,0.01503914,0.19357259,0.00332312,0.00344912,0.44973252,0.022657899999999998,0.00758751,0.59836821,0.010178890000000001,0.00424139,0.004141870000000001,0.20660806999999998,0.01049015,0.16107538999999998,0.04061008,0.06559556,0.025894590000000002,0.04903868,0.0267252,0.20111288,0.00228584,0.00414923,0.00272196,0.0016988,0.16476661	C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2	VHBFFQKBGNRLFZ	C15H10O2	C15H11O2	222.068124	223.0754	[M+H]+	Orbitrap	90.0	train	True
-76	119200	MassSpecGymID0178318	53.575699,85.990997,86.0961,86.198196,86.203903,94.272102,157.133301,173.516403,185.127594,185.559006,187.0	0.0033987083845545022,0.01142652779414984,1.0,0.004205131045501237,0.008569523264233872,0.004220511867874644,0.014200284593233754,0.004800731059394102,0.011344837748177088,0.004039761484768368,0.003625218391627233	C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N	HSQGMTRYSIHDAC	C9H18N2O3	C9H19N2O3	202.131724	203.139	[M+H]+	Orbitrap		train	False
-77	19867	MassSpecGymID0024222	58.0288,91.0416,92.0496,98.9997,100.0074,108.9839,125.0027,127.0185,132.9608,159.9715,161.9873,172.9667	0.04588267,0.00328262,0.00833229,0.00468054,0.0073078100000000005,0.00242683,0.0074785,1.0,0.01513038,0.027381859999999997,0.02678792,0.01346192	CNC(=O)NC1=CC(=C(C=C1)Cl)Cl	IDQHRQQSSQDLTR	C8H8Cl2N2O	C8H9Cl2N2O	218.001324	219.0086	[M+H]+	Orbitrap	39.421548	train	True
-78	66498	MassSpecGymID0084277	63.0228,65.0384,77.0386,78.0464,89.0386,91.0543,102.0464,115.0543,126.0465,127.0542,128.0621,139.0543,141.07,150.0464,151.0544,152.0621,155.0604,163.0544,164.0622,165.07,169.0649,179.0604	0.00627899,0.02841977,0.0046571,0.01087875,0.015613269999999999,0.01543342,0.03370851,0.25016573000000003,0.036467610000000004,0.0093096,0.18666850000000001,0.06896685,0.06182909,0.02690312,0.06633264,0.58482344,0.01106514,0.03613394,0.11732959,1.0,0.03172679,0.03898984	CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3	UVKZSORBKUEBAZ	C18H22N2	C18H23N2	266.17832400000003	267.1856	[M+H]+	Orbitrap	80.15568	train	True
-79	93294	MassSpecGymID0125883	53.38527,56.04988,56.70254,65.59822,68.04966,68.19047,70.06564,83.06047,85.07616,90.14931,95.06065,96.06831,97.07621,109.07619,125.071,126.10274,126.11636,150.37248,153.06606,154.51831,170.09259	0.0032259100000000002,0.00370718,0.00256074,0.00324905,0.00814218,0.00295454,0.00457436,0.03660273,0.01149223,0.0029622100000000003,0.013842110000000001,0.44054084000000004,0.13190127000000001,0.50545642,0.05071721,0.27932056,0.00468679,0.00309343,0.02947287,0.00298584,1.0	CN1C=NC=C1C[C@@H](C(=O)O)N	JDHILDINMRGULE	C7H11N3O2	C7H12N3O2	169.084924	170.0922	[M+H]+	Orbitrap	8.50461	train	True
-80	156866	MassSpecGymID0226266	44.049541,55.054306,56.04953,57.066784,57.069939,58.065163,67.054276,69.044792,69.069824,73.039635,79.054237,81.069893,83.085587,84.044411,84.080772,85.101128,95.085579,96.080856,97.064819,97.101242,98.096474,99.055237,99.080536,100.112144,100.119843,101.071014,112.112137,114.091415,114.127838,116.087799,116.107079,116.126244,123.080559,126.091148,136.075745,139.123306,140.107162,142.122818,143.006836,153.102631,154.086182,155.118011,157.133682,164.02623,166.005768,167.117554,171.024872,171.113098,172.032532,181.134064,182.017197,182.117798,183.113052,192.0215,192.057648,194.036102,196.032822,197.040619,197.12886,198.048401,198.185638,199.144547,200.027756,203.037292,204.045898,210.012177,237.196823,238.079895,238.180771,248.084442,252.095306,253.079346,253.103394,253.191238,254.11116,255.118668,255.207428,285.036377,292.009888,292.090302,294.026062,298.101349,306.025055,308.004822,319.021179,319.916138,320.004822,320.092712,331.022797,337.03125,345.03653,346.020294,347.052032,349.030548,363.046692,373.030396,401.099243,403.114929,419.109497,429.095367,488.129547,544.192444	0.010209999999999999,0.02391,0.03757,0.0054600000000000004,0.10525999999999999,0.01907,0.00513,0.01512,0.01218,0.06803,0.0217,0.40232,0.012509999999999999,0.09631,0.02396,0.00752,0.08771000000000001,0.01959,0.01109,0.08509,0.08219,0.00812,0.0418,0.15521000000000001,0.005600000000000001,0.0361,0.19572,0.13186,0.22393999999999997,0.00715,1.0,0.008369999999999999,0.01776,0.00582,0.00611,0.00882,0.55107,0.09119999999999999,0.00489,0.008579999999999999,0.00793,0.01057,0.05611,0.0060799999999999995,0.32493,0.0070999999999999995,0.06205,0.04918,0.00731,0.01278,0.02643,0.0049499999999999995,0.00688,0.049240000000000006,0.00792,0.0054600000000000004,0.024860000000000004,0.03683,0.014690000000000002,0.09173,0.47274,0.06931,0.030910000000000003,0.0132,0.00511,0.05164,0.04134,0.225,0.06203,0.0225,0.00634,0.0064800000000000005,0.39667,0.029009999999999998,0.28515,0.01278,0.13501,0.01625,0.021840000000000002,0.0072499999999999995,0.00511,0.051840000000000004,0.00641,0.02924,0.0066500000000000005,0.00781,0.95089,0.00617,0.009000000000000001,0.03082,0.02392,0.008409999999999999,0.033769999999999994,0.00942,0.10925000000000001,0.00992,0.02052,0.01975,0.16637000000000002,0.010960000000000001,0.011040000000000001,0.01504	CC(C)(C)C[C@@H]1[C@]2([C@H]([C@@H](N1)C(=O)NC3CCC(CC3)O)C4=C(C(=CC=C4)Cl)F)C5=C(C=C(C=C5)Cl)NC2=O	IDKAKZRYYDCJDU	C29H34Cl2FN3O3	C29H35Cl2FN3O3	561.1961239999999	562.2034	[M+H]+	Orbitrap	45.0	val	True
-81	164884	MassSpecGymID0235925	41.038738,43.054356,44.049633,70.065155,128.049988,143.060715,144.068405,145.076416,146.060226,156.068176,161.071381,168.068466,169.076355,170.058365,170.084122,171.055511,171.09198,174.037048,183.05513,185.070847,187.08667,189.048508,190.056412,194.059921,196.099899,197.071198,199.087296,200.058334,202.073975,240.113419,326.075104,342.10379,343.101562,361.111664,369.117065,387.127411,395.131927	0.010740000000000001,0.013859999999999999,0.012549999999999999,0.40453000000000006,0.00947,0.01867,0.047869999999999996,0.01049,0.01137,0.01141,0.021070000000000002,0.12042,0.08759,0.01698,1.0,0.28338,0.06428,0.014830000000000001,0.01879,0.01035,0.015189999999999999,0.02139,0.01849,0.01257,0.09529,0.28881,0.01444,0.00999,0.0679,0.09443,0.029820000000000003,0.013540000000000002,0.01991,0.01039,0.23806000000000002,0.12417,0.01539	C1CN(CCN1)C2=NC3=C(C=C2)C=C(C=C3)C(=O)NC4=C(C=CC(=C4)C5=CC=CS5)N	VURDNNVAYZDGDK	C24H23N5OS	C24H24N5OS	429.162334	430.16961	[M+H]+	Orbitrap	60.0	val	True
-82	165792	MassSpecGymID0237082	233.093079,263.052002,264.059143,291.047974,292.055206,294.01712	0.22557,1.0,0.29046,0.37056,0.56191,0.39929000000000003	CC(C)(C)S(=O)(=O)C1=CC2=C(C=CN=C2C=C1OCCOCCOCCOCCOCC(=O)NC3=CC=CC4=C3CN(C4=O)C5CCC(=O)NC5=O)NC6=CC7=C(C=C6)SC=N7	BRZGXSNAXRPPFI	C43H48N6O11S2	C43H49N6O11S2	888.282244	889.28952	[M+H]+	Orbitrap	60.0	val	True
-83	166648	MassSpecGymID0238089	97.028008,136.048325,136.061447,136.072113,136.080215,136.08551,136.093124,250.093643,268.104279,404.099396	0.01161,0.00335,1.0,0.01311,0.011890000000000001,0.00832,0.00365,0.0052,0.12276,0.00905	C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)CN)O)O)N	AMWPZASLDLLQFT	C12H17N7O7S	C12H18N7O7S	403.091014	404.09829	[M+H]+	Orbitrap	20.0	val	True
-84	22536	MassSpecGymID0027722	53.0386,54.0338,56.0495,63.0229,65.0386,69.0447,72.9839,74.0151,75.0229,77.0021,77.0385,79.0542,80.0494,81.0447,82.0525,89.0386,91.0542,94.0413,95.0491,96.984,98.0151,98.9996,99.0229,102.0464,103.0542,105.0447,108.984,111.044,115.0542,117.0573,118.0651,120.0444,121.0397,122.9996,124.0075,127.0502,130.0652,131.0491,136.0075,158.9763	0.05005005005005005,0.25925925925925924,0.04004004004004004,0.037037037037037035,0.2082082082082082,0.09309309309309309,0.056056056056056056,0.05305305305305305,0.03403403403403404,0.023023023023023025,0.04104104104104104,0.02902902902902903,0.028028028028028028,1.0,0.1061061061061061,0.17317317317317318,0.07307307307307308,0.05305305305305305,0.13213213213213212,0.026026026026026026,0.025025025025025027,0.03903903903903904,0.09109109109109109,0.022022022022022022,0.057057057057057055,0.07607607607607608,0.08708708708708708,0.022022022022022022,0.13313313313313313,0.026026026026026026,0.026026026026026026,0.04904904904904905,0.03303303303303303,0.16716716716716717,0.021021021021021023,0.025025025025025027,0.037037037037037035,0.024024024024024024,0.04104104104104104,0.024024024024024024	CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OC[C@H]3CO[C@](O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl	XMAYWYJOQHXEEK	C26H28Cl2N4O4	C26H29Cl2N4O4	530.1487239999999	531.156	[M+H]+	Orbitrap	150.0	val	True
-85	201659	MassSpecGymID0355423	436.272003,454.283997,455.286011	0.018,1.0,0.23	CCN1CC2(CCC(C34C2C(C(C31)C5(C6C4CC(C6O)C(C5O)OC)O)OC)O)COC	FPECZWKKKKZPPP	C24H39NO7	C24H40NO7	453.272724	454.28	[M+H]+	Orbitrap		val	False
-86	166316	MassSpecGymID0237715	48.033047,48.035641,58.065048,119.048759,150.091156,161.096252,192.085266,192.097305,192.10553,192.138519,192.171356,192.179749,192.190948,285.136292,476.268097	0.00197,0.00227,0.01651,0.0039900000000000005,0.00301,0.00954,0.00221,0.00634,0.00442,1.0,0.00584,0.00746,0.00252,0.0048,0.007189999999999999	CC1=C(C=C(C=C1)C(=O)NC2CC2)N3C=CN=C(C3=O)NC(C)(C)C4=CC=CC=C4OCCNC	SAZVRXTVWZAHBI	C27H33N5O3	C27H34N5O3	475.258344	476.26562	[M+H]+	Orbitrap	15.0	val	True
-87	30194	MassSpecGymID0037107	51.0229,53.0386,54.0338,61.9793,62.9996,63.0229,65.0386,74.9872,75.9948,77.0385,79.0545,81.0447,91.0542,95.0606,105.0445,107.0492,115.006,115.0544,117.0218,127.0537,128.0621,139.0546,141.0704,151.0549,152.0621,153.0699,154.0776	0.02702702702702703,0.011011011011011011,0.02902902902902903,0.009009009009009009,0.012012012012012012,0.04804804804804805,1.0,0.015015015015015015,0.1001001001001001,0.03403403403403404,0.013013013013013013,0.01901901901901902,0.3283283283283283,0.013013013013013013,0.01701701701701702,0.04804804804804805,0.022022022022022022,0.06706706706706707,0.012012012012012012,0.013013013013013013,0.07707707707707707,0.01001001001001001,0.016016016016016016,0.01701701701701702,0.16316316316316315,0.17417417417417416,0.012012012012012012	CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)OC3=CC=C(C=C3)C)C	WPALTCMYPARVNV	C21H22ClN3O2	C21H23ClN3O2	383.140024	384.1473	[M+H]+	Orbitrap	115.24419	val	True
-88	122471	MassSpecGymID0182978	134.039551,148.056976,155.060532,160.055374,162.034897,173.050735,174.032654,174.056046,175.066681,176.049973,179.060211,187.027512,189.045929,190.048691,201.044983,202.053741,202.076706,203.061401,204.065552,215.023666,217.041229,218.043503,229.041412,230.045776,230.072845,231.058899,233.036163,241.040253,242.045547,258.068298,258.595123,259.070679,260.072113,276.079559,276.622986,277.081451,278.084412,304.011047,304.11087,304.683533,305.11319,306.116425	0.005808410000000001,0.01408994,0.00403866,0.00462858,0.030403410000000002,0.01660843,0.0044924399999999995,0.00415211,0.011389940000000001,0.00415211,0.00483278,0.00433362,0.08333710999999999,0.00841766,0.024912649999999998,0.00726052,0.00841766,0.05331942,0.00878069,0.01211599,0.42301584,0.03800427,0.14164814,0.01613196,0.061464809999999995,0.01815129,0.01445297,0.02169079,0.00383446,0.74767437,0.0071243800000000005,0.12034306,0.01011934,0.98237056,0.00912102,0.19957344,0.0187639,0.004946229999999999,1.0,0.01785633,0.22684576,0.02720425	CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)F)C	OFBIFZUFASYYRE	C15H14FN3O3	C15H15FN3O3	303.101724	304.109	[M+H]+			val	False
-89	40393	MassSpecGymID0049885	57.9803,67.0326,69.0131,74.0087,81.0468,84.9871,86.0082,106.0387,113.0163,119.0361,120.0429,121.0513,134.0597,136.0369,142.0065,145.0492,146.0465,152.0146,153.0205,159.054,160.062,164.0138,165.0219,172.0612,174.0759,176.0167,177.0208,191.0243,199.071,204.033,205.0412,231.0428	0.15115115115115116,0.5445445445445446,0.07507507507507508,0.3173173173173173,0.15115115115115116,0.7417417417417418,0.07507507507507508,0.07507507507507508,0.3173173173173173,0.43843843843843844,0.3173173173173173,0.12112112112112113,0.07507507507507508,0.10510510510510511,0.4694694694694695,0.09009009009009009,0.12112112112112113,0.4994994994994995,0.09009009009009009,0.12112112112112113,0.12112112112112113,0.8628628628628628,0.5905905905905906,0.5445445445445446,0.1961961961961962,0.22722722722722724,0.42342342342342343,0.09009009009009009,0.953953953953954,1.0,0.6506506506506506,0.5445445445445446	CN1C=NC(=C1SC2=NC=NC3=C2NC=N3)[N+](=O)[O-]	LMEKQMALGUDUQG	C9H7N7O2S	C9H8N7O2S	277.038224	278.0455	[M+H]+	QTOF	40.0	val	True
-90	145860	MassSpecGymID0214213	42.033794,44.979271,86.05986,91.054344,93.06971,98.047226,105.069733,129.069809,130.065201,131.085236,133.101166,135.02626,135.080444,137.041901,143.08519,144.080856,145.05191,145.065018,145.088501,146.059937,146.072617,147.06778,148.075333,149.095901,156.080627,157.088486,158.059952,158.096252,159.080246,160.075546,160.088699,161.096024,161.108154,161.127792,162.037201,163.021271,164.053192,165.037109,171.08075,172.075729,173.06572,173.083557,174.091293,175.085861,175.099426,176.107208,178.086456,186.091125,186.104858,187.099106,188.106995,188.146423,189.114777,190.12262,191.106857,200.106781,201.115158,202.122742,203.11795,204.125717,205.133575,215.106873,217.133484,218.10498,228.102371,229.133499,231.112869,245.128464,246.135986,369.16156	0.01295,0.02273,0.10204,0.00936,0.00475,0.00774,0.04399,0.0057599999999999995,0.01054,0.00987,0.00914,0.06468,0.00601,0.24771,0.005350000000000001,0.026389999999999997,0.005430000000000001,0.00699,0.03857,0.01428,0.021150000000000002,0.00502,0.00705,0.00473,0.0108,0.04073,0.00468,0.023239999999999997,0.031030000000000002,0.36152999999999996,0.05258,1.0,0.0139,0.00784,0.02886,0.010549999999999999,0.00454,0.0042699999999999995,0.006,0.02346,0.00481,0.32674,0.05061,0.00481,0.004739999999999999,0.012110000000000001,0.00542,0.01959,0.011470000000000001,0.13169,0.81628,0.006860000000000001,0.19548,0.16623000000000002,0.00451,0.01659,0.00596,0.03252,0.09743,0.04103,0.24366,0.02988,0.56963,0.02465,0.005540000000000001,0.0285,0.04871,0.03166,0.01908,0.009000000000000001	CC1=CC=CC=C1SCC(=O)N/N=C\2/CCCC3=C2C(=CC(=C3)OC)C	GRFJGCXGGOSFQN	C21H24N2O2S	C21H25N2O2S	368.155844	369.16312	[M+H]+	Orbitrap	45.0	test	True
-91	22794	MassSpecGymID0028002	65.0385,68.997,77.0385,78.0461,79.0542,89.0386,91.0416,91.0541,102.0339,102.0461,103.0417,103.0541,104.0495,105.0336,105.0449,105.0571,107.0487,114.0338,115.0419,115.0538,116.0494,117.0336,117.0576,118.0416,119.0367,120.0443,127.0418,128.0495,129.0335,129.0447,130.0287,130.04,132.0444,133.028,133.0522,134.036,134.0599,140.0495,141.0446,142.0527,143.0366,143.0606,144.0444,145.028,145.0522,146.0237,146.0594,154.0289,155.036,155.0603,156.0444,157.0522,159.0312,159.0548,170.0474,171.0554,172.0393,181.0397,182.0474,183.0553,184.0395,199.0499,200.0342,204.0809,205.0758,211.0498,218.0844,245.0709,272.0821,273.0655,274.0729,300.0773,328.0716	0.00999864,0.01208502,0.03910268,0.01290928,0.0055820999999999996,0.11114447,0.01785176,0.01272311,0.01638482,0.01137583,0.022959679999999996,0.008791189999999999,0.09783433999999999,0.03072695,0.00814754,0.010675410000000001,0.00922211,0.0547573,0.01674366,0.0052657,0.12432924999999999,0.01262697,0.015933600000000003,0.01389076,0.023275109999999998,0.03168729,0.05327617,0.07018805,0.01982558,0.14675394,0.04481112,0.16169993000000002,0.02591498,0.02422654,0.06672406,0.01693609,0.058820290000000004,0.00762758,0.0260615,0.01509876,0.02405094,0.02305054,0.15415236,0.00817592,0.03568919,0.02257176,0.00863828,0.01233422,0.00829656,0.04235323,0.5220737799999999,0.01141618,0.00740023,0.006038750000000001,0.03020769,0.09689807,1.0,0.028731149999999997,0.042166930000000005,0.06066721,0.00573474,0.06138823,0.12498863,0.00660018,0.01429482,0.01523609,0.01113777,0.04183021,0.05410572,0.01822577,0.00905361,0.0504774,0.04293247	CO/C=C(\C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)/C(=O)OC	WFDXOXNFNRHQEC	C22H17N3O5	C22H18N3O5	403.116824	404.1241	[M+H]+	Orbitrap	72.742338	test	True
-92	197429	MassSpecGymID0336974	247.044998,385.151001,464.252991,465.253998,481.283997,482.290009,483.109009,483.294006	0.005,0.103,0.034,0.048,0.874,1.0,0.008,0.162	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C(=C)CCC=C(C)C)C)O)C6(C3C(C(CC6)O)(C)C)C)C)CO)O)O)O)O)O	ZVTVWDXRNMHGNY	C42H70O12	C42H71O12	766.482724	767.49	[M+H]+	Orbitrap		test	False
-93	24510	MassSpecGymID0030233	141.9831,142.9913,170.0148,176.044,177.0515,183.0209,192.0216,194.0551,195.0579,204.9367,205.0834,206.0892,208.0164,210.0322,211.0528,222.0867,223.0896,224.0914,236.0481,238.064,239.0664,240.0603,271.9884,300.0196,318.0304,328.0515,346.0614,374.093	0.00999201,0.00636254,0.011405559999999999,0.042121259999999994,0.02179875,0.01306044,0.00828697,0.35517701,0.02519315,0.005296889999999999,0.03502217,0.008155329999999999,0.00868816,0.0488035,0.0328282,1.0,0.0757675,0.00655686,0.03036154,0.14858253,0.01519801,0.00559465,0.00663209,0.01919105,0.020614,0.00647851,0.025030169999999997,0.02187711	CCOC(=O)C1=CN2C(=CC(=N2)OP(=S)(OCC)OCC)N=C1C	JOOMJVFZQRQWKR	C14H20N3O5PS	C14H21N3O5PS	373.086124	374.0934	[M+H]+	QTOF	30.0	test	True
-94	153080	MassSpecGymID0221881	68.049377,79.054039,80.04937,84.044296,91.054039,95.049072,105.044823,105.069847,107.060303,108.068253,109.076019,118.065025,123.079292,124.086525,128.061996,129.069733,131.085556,133.076157,134.070801,135.09169,136.099518,137.106995,145.064896,145.076569,146.060043,147.079941,150.102539,157.064896,174.073547,174.091522,177.114548,184.075851,197.082336,212.070435,212.107193,212.130219,217.097397,224.081284,225.077347,240.101837,255.113281,264.088226,278.105194,281.104523,290.103058,301.116821,306.099091,308.114838,317.113739,320.115417,329.114563,330.159302,331.12973,336.145752,343.129364,345.10788,345.146576,356.12439,357.145905,359.16156,370.140686,373.140839,384.155731,385.14212,386.149628,387.157196,396.157806,398.136627,401.170776,412.151825,413.160492,414.16748,426.166992,427.173798,428.183105,442.198853	0.03041,0.14939,0.08069000000000001,0.06174,0.09802,0.059989999999999995,0.03453,0.03961,0.06394999999999999,0.03992,0.024780000000000003,0.05778,0.02427,0.02461,0.03015,0.05697,0.22576000000000002,0.031110000000000002,0.02255,0.05,0.0326,0.02926,0.05337,0.022629999999999997,0.28876,0.024310000000000002,0.025169999999999998,0.10389,0.023370000000000002,1.0,0.02624,0.053419999999999995,0.024329999999999997,0.06842,0.38768,0.02249,0.07755,0.03058,0.03915,0.023690000000000003,0.024460000000000003,0.05987,0.024380000000000002,0.03214,0.022869999999999998,0.03259,0.07657,0.02444,0.0414,0.02773,0.19365,0.04088,0.02388,0.02548,0.04636,0.0342,0.03249,0.09090999999999999,0.28697,0.04504,0.09075,0.06259,0.27251000000000003,0.07203999999999999,0.09598000000000001,0.04359,0.06097,0.041260000000000005,0.03899,0.46946,0.04521,0.34712000000000004,0.024569999999999998,0.02267,0.02688,0.16398	CCN1C(=CC(=N1)C2CC2)NC3=NC(=NC4=C3C5=CC(=C(C=C5N4)C6=C(ON=C6C)C)OC)C(=O)NCCCC7=C8CN(C(=O)C8=CC=C7)C9CCC(=O)NC9=O	LKCUEUQTTCOYPW	C41H42N10O6	C41H43N10O6	770.3288839999999	771.33616	[M+H]+	Orbitrap	60.0	test	True
-95	166188	MassSpecGymID0237582	44.049511,62.060005,142.065216,165.054642,193.085922,193.12735,349.154266	0.016220000000000002,0.12759,0.00747,0.010920000000000001,1.0,0.008060000000000001,0.13513	CCOC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CCC(C4=CC=C3)NCCO)OCC	NUIKTBLZSPQGCP	C23H27N3O4	C23H28N3O4	409.200154	410.20743	[M+H]+	Orbitrap	20.0	test	True
-96	143468	MassSpecGymID0211726	55.05423,65.038689,67.054138,67.057602,68.049507,79.013741,79.020027,79.054169,81.069817,82.065071,82.069817,105.07032,107.085426,109.101143,109.107986,109.114708,109.118782,119.085556,123.080406,133.076035,134.027145,146.027069,151.13562,152.143127,153.03688,153.051544,161.120193,169.03186,171.04747,174.127609,183.047394,197.063248,198.058167,208.078369,209.989136,304.0672,315.955933,315.97998,315.997589,316.066956,316.1362,316.153961,316.178802,316.20285,317.07016,412.161407	0.00246,0.00123,0.12553,0.00223,0.00135,0.0022500000000000003,0.0024,0.0026,0.00751,0.06628,0.00108,0.0036,0.00267,0.19225,0.0032300000000000002,0.00121,0.0013800000000000002,0.02626,0.00668,0.01546,0.0023699999999999997,0.026779999999999998,0.00117,0.00131,0.03419,0.00105,0.00095,0.14978,0.07455,0.00182,0.00169,0.00191,0.00198,0.00094,0.00316,0.010289999999999999,0.0017699999999999999,0.0066300000000000005,0.00447,1.0,0.00611,0.00734,0.00301,0.00165,0.00695,0.00147	CCC1=CC=C(C=C1)S(=O)(=O)C2CS(=O)(=O)CC2NCCC3=CCCCC3	KEZCRCISUVKQPR	C20H29NO4S2	C20H30NO4S2	411.153804	412.16108	[M+H]+	Orbitrap	30.0	test	True
-97	145820	MassSpecGymID0214173	42.577465,57.069859,58.065079,81.033401,95.012726,100.112061,131.060669,138.05513,145.049271,145.076096,171.055862,173.071274,174.102753,187.123138,202.053329,202.097687,203.101837,216.113312,225.06572,230.165558,246.160568,258.095703,258.136292,258.160156,259.163757,268.108154,296.103271,315.182831,340.165863,383.208313	0.0051600000000000005,0.041120000000000004,0.00936,0.00645,0.0425,0.22245,0.01214,0.015569999999999999,0.00464,0.60333,0.00437,0.0040999999999999995,0.00634,0.008199999999999999,0.00699,1.0,0.00392,0.00444,0.00626,0.02061,0.01165,0.00627,0.01352,0.83099,0.00488,0.0044,0.00632,0.00788,0.07478,0.25109000000000004	CCCCN(C)C(=O)CN1C2=CC=CC=C2N=C1CN(C)C(=O)C3=CC=CO3	NDMWRVJGOOVCTJ	C21H26N4O3	C21H27N4O3	382.200494	383.20777	[M+H]+	Orbitrap	30.0	test	True
-98	166952	MassSpecGymID0238409	53.038319,79.053818,81.069473,81.074966,81.077606,94.064713,95.048851,112.075035,124.075195,124.111481,150.023972,156.137863,200.003891,212.004318,230.08754,233.083984,239.015503,240.023178,319.078369,320.08609,350.084198,430.146881	0.03391,0.27760999999999997,1.0,0.026690000000000002,0.01562,0.01948,0.022709999999999998,0.01546,0.01629,0.02581,0.01843,0.057969999999999994,0.01968,0.030139999999999997,0.02365,0.07119,0.48841999999999997,0.06503,0.0444,0.03191,0.2036,0.04034	COCCNC1CCC(CC1)NC2=NC=C(C(=C2)C3=CSC(=N3)NCC4(CCOCC4)C#N)Cl	XSDZPPRQLIZLDG	C24H33ClN6O2S	C24H34ClN6O2S	504.207424	505.2147	[M+H]+	Orbitrap	60.0	test	True
-99	102917	MassSpecGymID0148223	117.0906,121.0645,133.07,149.0592,159.0643,175.0794,177.0574,189.091,203.0946,205.0776,217.074,242.1288,245.0746,251.1389,253.1208,257.1115,259.1449,263.1103,265.1121,267.1423,269.1185,271.1047,277.1255,281.1198,291.1019,292.1274,295.1385,296.123,297.1151,297.155,299.1195,303.1244,305.1208,309.138,310.1107,311.171,313.144,313.2142,323.1299,327.1361,328.1528,329.1336,333.1254,337.1449,341.1405,349.1193,351.1305,353.1113,355.1555,358.1557,359.1617,364.6081,365.1426,366.144,368.925,369.1349,373.1682,383.1463,393.169,397.1742,398.1709,401.161,419.1518,421.1677,425.1913,429.129,439.1684,441.1651,443.1976,443.2757,449.1598,453.1993,467.1809,471.2019,481.1806,489.1329,499.2009,539.1685,541.2413,549.1957,803.3288,817.3345	0.04135135,0.18949950000000002,0.06412411999999999,0.47056055999999996,0.24770771,0.06272272,0.042092090000000006,0.09435435,0.03755756,0.03926927,0.03327327,0.03302302,0.06,0.035135139999999995,0.04613614,0.05146146,0.040030029999999994,0.08362362,0.04497497,0.09612612999999999,0.04653654,0.04527528,0.10892893000000001,0.28164163999999997,0.05411411,0.03304304,0.26945946,0.04101101,0.060200199999999995,0.03521522,0.07552553,0.055245249999999996,0.39271270999999996,0.11694695,0.05675676,0.03421421,0.2863964,0.044184179999999997,0.91321321,0.09378378,0.0691992,0.09568569,0.04871872,0.27248248,0.41753754,0.04107107,0.36474474,0.055615620000000004,1.0,0.07954955,0.06646647,0.032632629999999996,0.08913914,0.05086086,0.03541542,0.7668969,0.14874874999999999,0.41714714999999997,0.06867867999999999,0.046966970000000004,0.0372973,0.6277677700000001,0.06742743,0.12698699,0.04227227,0.03508509,0.16508509,0.035005009999999996,0.037087089999999996,0.041031029999999996,0.042302299999999994,0.08284284,0.07856857,0.29738739,0.20600601000000002,0.041901900000000006,0.13007007,0.0354955,0.039289290000000004,0.03421421,0.04296296,0.14282282000000002	CCC(C)C(=O)O[C@@H]1C[C@]2([C@@H](OC(=O)CC23[C@]45[C@]1([C@@]6([C@H](C7(CC6([C@@]([C@H]4OC(=O)C)(C7OC(=O)C8(C(O8)C)C)O)O)C)CC(=O)OC)C)OC(O5)(O3)C)C9=COC=C9)C	HPSILLNWMJOWNM	C41H52O17	C41H53O17	816.318824	817.3261	[M+H]+	QTOF	40.0	test	True
diff --git a/data/sample/morganfp_r5_1024.pickle b/data/sample/morganfp_r5_1024.pickle
deleted file mode 100755
index 8b1125a2786d030dc3bff1e6e6fc726788714faf..0000000000000000000000000000000000000000
Binary files a/data/sample/morganfp_r5_1024.pickle and /dev/null differ
diff --git a/data/sample/subformulae_default/MassSpecGymID0002604.json b/data/sample/subformulae_default/MassSpecGymID0002604.json
deleted file mode 100755
index abecd4ec51c8acde2ac280af5b51b064529bb3c6..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0002604.json
+++ /dev/null
@@ -1,34 +0,0 @@
-{
-    "cand_form": "C14H16ClN3O",
-    "cand_ion": "[M+H]+",
-    "output_tbl": {
-        "mz": [
-            134.0964,
-            76.9789
-        ],
-        "ms2_inten": [
-            1.0,
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-        "mono_mass": [
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-            3.121599999644786e-05
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-        "mass_diff": [
-            0.1290200000880759,
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-        "formula": [
-            "C9H11N",
-            "C2HClO"
-        ],
-        "ions": [
-            "[M+H]+",
-            "[M+H]+"
-        ]
-    }
-}
\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0009406.json b/data/sample/subformulae_default/MassSpecGymID0009406.json
deleted file mode 100755
index b932d0d022748bb9c2c4a1ec331c979136ce63e2..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0009406.json
+++ /dev/null
@@ -1,104 +0,0 @@
-{
-    "cand_form": "C8H11NO2",
-    "cand_ion": "[M+H]+",
-    "output_tbl": {
-        "mz": [
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-            "C5H2",
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-            "C3O",
-            "C3H2O",
-            "C7H4",
-            "C5H3O",
-            "C4H4"
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-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
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-            "[M+H]+",
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-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+"
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-}
\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0013165.json b/data/sample/subformulae_default/MassSpecGymID0013165.json
deleted file mode 100755
index 49970737576c6ced47e2bb35383cb78325fbc4a5..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0013165.json
+++ /dev/null
@@ -1,139 +0,0 @@
-{
-    "cand_form": "C13H18N2O2",
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-    "output_tbl": {
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-            "C7H6N2O",
-            "C6H7NO",
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-            "C5H5N",
-            "C6H8N2",
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-            "C6H10",
-            "C6H5NO",
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-            "C6H6N2",
-            "C4H4",
-            "C6H5N",
-            "C6H8N2O",
-            "C7H6N2O2"
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-        "ions": [
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0016054.json b/data/sample/subformulae_default/MassSpecGymID0016054.json
deleted file mode 100755
index fbc29be13448f9a9ff22c8dbcaf6452c0fd07f62..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0016054.json
+++ /dev/null
@@ -1,223 +0,0 @@
-{
-    "cand_form": "C16H26N2O5S",
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-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+"
-        ]
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-}
\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0016201.json b/data/sample/subformulae_default/MassSpecGymID0016201.json
deleted file mode 100755
index dcc624553b712c0ff098b89514d45dec21d39fd6..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0016201.json
+++ /dev/null
@@ -1,41 +0,0 @@
-{
-    "cand_form": "C21H18ClNO6",
-    "cand_ion": "[M+H]+",
-    "output_tbl": {
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-            "C9NO",
-            "C6H5ClO"
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-        "ions": [
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+"
-        ]
-    }
-}
\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0018053.json b/data/sample/subformulae_default/MassSpecGymID0018053.json
deleted file mode 100755
index b0368052eb9d75f0b0ca3238b95879ec170097b7..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0018053.json
+++ /dev/null
@@ -1,69 +0,0 @@
-{
-    "cand_form": "C9H10Cl2N2O2",
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-            "C7H3Cl2NO",
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-            "C2H5NO",
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-            "C6H4Cl2N"
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0019111.json b/data/sample/subformulae_default/MassSpecGymID0019111.json
deleted file mode 100755
index e1a60d265ebef6303d440f27f67be7b924e9e9d0..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0019111.json
+++ /dev/null
@@ -1,440 +0,0 @@
-{
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-            "[M+H]+",
-            "[M+H]+"
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-}
\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0019396.json b/data/sample/subformulae_default/MassSpecGymID0019396.json
deleted file mode 100755
index dd573c28314074a686a463b94e38cb424007bd15..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0019396.json
+++ /dev/null
@@ -1,76 +0,0 @@
-{
-    "cand_form": "C7H12ClN5",
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-    "output_tbl": {
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0020481.json b/data/sample/subformulae_default/MassSpecGymID0020481.json
deleted file mode 100755
index 0514906ea5a07e03a78cb55035957e7a9e246e61..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0020481.json
+++ /dev/null
@@ -1,167 +0,0 @@
-{
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-            "C4H8N2",
-            "C3H4N2O2",
-            "C4H7N3O",
-            "C3H2N2O",
-            "C4H6",
-            "C3H5NO",
-            "C6H10",
-            "C5H9N3O",
-            "C2H3NO",
-            "C3H7N",
-            "C2H3N2",
-            "C2H4N2",
-            "C2H2N2",
-            "C2N2O",
-            "C3H5N2",
-            "C3H4N2",
-            "C4H5N3",
-            "C4H6N2O2",
-            "C4H3N3O2"
-        ],
-        "ions": [
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+"
-        ]
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-}
\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0024222.json b/data/sample/subformulae_default/MassSpecGymID0024222.json
deleted file mode 100755
index 041430e14dbad8aef5af5b4bcebbd353395b034b..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0024222.json
+++ /dev/null
@@ -1,104 +0,0 @@
-{
-    "cand_form": "C8H8Cl2N2O",
-    "cand_ion": "[M+H]+",
-    "output_tbl": {
-        "mz": [
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-            "C2H3NO",
-            "C6H3Cl2N",
-            "C6H5Cl2N",
-            "C5H2Cl2",
-            "C6H2Cl2N2",
-            "C6H5N",
-            "C6H3ClN",
-            "C5H4Cl",
-            "C5H3Cl",
-            "C6H4N",
-            "C6HCl"
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-            "[M+H]+",
-            "[M+H]+",
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-            "[M+H]+",
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-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0027556.json b/data/sample/subformulae_default/MassSpecGymID0027556.json
deleted file mode 100755
index 5a2f12f1050f256bddc0bf101be424c0bdd585d8..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0027556.json
+++ /dev/null
@@ -1,83 +0,0 @@
-{
-    "cand_form": "C7H7N3",
-    "cand_ion": "[M+H]+",
-    "output_tbl": {
-        "mz": [
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-            "C6H6N2",
-            "C5H5N",
-            "C7H6N3",
-            "C7H4N2",
-            "C6H3N"
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-            "[M+H]+",
-            "[M+H]+",
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-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+"
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0027722.json b/data/sample/subformulae_default/MassSpecGymID0027722.json
deleted file mode 100755
index eb8e001958f14e29560247e10ff28d772186cdcd..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0027722.json
+++ /dev/null
@@ -1,300 +0,0 @@
-{
-    "cand_form": "C26H28Cl2N4O4",
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-    "output_tbl": {
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-            "C8H6N",
-            "C8H7N",
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-            "C7H4Cl2",
-            "C5O",
-            "C8H5",
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-            "[M+H]+",
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0028002.json b/data/sample/subformulae_default/MassSpecGymID0028002.json
deleted file mode 100755
index 1a5b30bfd2ba8a94f9f2eb1d74ae6f5f22540c64..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0028002.json
+++ /dev/null
@@ -1,440 +0,0 @@
-{
-    "cand_form": "C22H17N3O5",
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-    "output_tbl": {
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0030233.json b/data/sample/subformulae_default/MassSpecGymID0030233.json
deleted file mode 100755
index e33ac826789ec887f8a7c5658834d96e4e6d40f2..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0030233.json
+++ /dev/null
@@ -1,216 +0,0 @@
-{
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0033144.json b/data/sample/subformulae_default/MassSpecGymID0033144.json
deleted file mode 100755
index 86c178e6b60fe6ef887bc15dc653cf9980a11ad5..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0033144.json
+++ /dev/null
@@ -1,48 +0,0 @@
-{
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-            "[M+H]+",
-            "[M+H]+"
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0036552.json b/data/sample/subformulae_default/MassSpecGymID0036552.json
deleted file mode 100755
index 19c5b5ceb222741cc52f5af13324ee26e45103a1..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0036552.json
+++ /dev/null
@@ -1,251 +0,0 @@
-{
-    "cand_form": "C17H20N4S",
-    "cand_ion": "[M+H]+",
-    "output_tbl": {
-        "mz": [
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-            213.046234,
-            257.092316,
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-            198.02269,
-            311.131897,
-            258.086578,
-            180.066147,
-            169.074677,
-            212.038147,
-            223.108521,
-            230.073074,
-            214.049408,
-            222.103577,
-            253.065384,
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-            283.106171,
-            195.07753,
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-            186.03714,
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-            227.061859,
-            240.063568,
-            199.025223,
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-            224.117325,
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-        "formula": [
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-            "C14H13N3S",
-            "C15H4N2",
-            "C17H10N3",
-            "C16H15N3S",
-            "C14HN2",
-            "C17H18N4S",
-            "C16H9N4",
-            "C12H7N2",
-            "C11H8N2",
-            "C15H3N2",
-            "C14H12N3",
-            "C12H11N3S",
-            "C15H5N2",
-            "C14H11N3",
-            "C14H10N3S",
-            "C14H10N2S",
-            "C15H14N4S",
-            "C12H8N3",
-            "C12H9N3S",
-            "C11H7NS",
-            "C17H19N4S",
-            "C15H6N2",
-            "C16H6N2",
-            "C13H9N3S",
-            "C14H2N2",
-            "C12H6N2",
-            "C17H7N3",
-            "C17H8N3",
-            "C12H9N3",
-            "C14H13N3",
-            "C16H6N3",
-            "C9H3N4S"
-        ],
-        "ions": [
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-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+"
-        ]
-    }
-}
\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0037107.json b/data/sample/subformulae_default/MassSpecGymID0037107.json
deleted file mode 100755
index 48ed01e3dcd98ee29f8cb24375581887df51c0f5..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0037107.json
+++ /dev/null
@@ -1,209 +0,0 @@
-{
-    "cand_form": "C21H22ClN3O2",
-    "cand_ion": "[M+H]+",
-    "output_tbl": {
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-            "C7H6",
-            "C12H8",
-            "C12H7",
-            "C2H2ClN",
-            "C10H7",
-            "C9H6",
-            "C7H6O",
-            "C5H2",
-            "C6H4",
-            "C3H3N",
-            "C4H2",
-            "C4H3ClN2",
-            "C4H4N2",
-            "C6H4N2",
-            "C12H6",
-            "C11H8",
-            "C2HClN",
-            "C5H6N2",
-            "C6H6",
-            "C10H6",
-            "C4H5ClN2",
-            "C2H3Cl",
-            "C12H9",
-            "C4H4",
-            "C11H6",
-            "CClN"
-        ],
-        "ions": [
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
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-            "[M+H]+",
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-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+"
-        ]
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-}
\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0040586.json b/data/sample/subformulae_default/MassSpecGymID0040586.json
deleted file mode 100755
index b250cb8bc252797eef179995d75f20b1221586a1..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0040586.json
+++ /dev/null
@@ -1,174 +0,0 @@
-{
-    "cand_form": "C15H13N3O3S",
-    "cand_ion": "[M+H]+",
-    "output_tbl": {
-        "mz": [
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-            "C9H8N3O2",
-            "C14H8N3OS",
-            "C14H9N3O2S",
-            "C15H12N3O2S",
-            "C8H4N3O3",
-            "C15H10S",
-            "C8H4N3O2S",
-            "C9H8N3O3S",
-            "C8H4N3O2",
-            "C10H11N2S",
-            "C6H9NO2S",
-            "C14H10N3O2S",
-            "C14H7N3OS",
-            "C15H13N3O3S",
-            "C8H7N3",
-            "C14H9N3OS",
-            "C15H13N3O2S",
-            "C9H8N3O3",
-            "C14H13N3S",
-            "C15H11S",
-            "C6H4OS"
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-        "ions": [
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-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
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-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+"
-        ]
-    }
-}
\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0040957.json b/data/sample/subformulae_default/MassSpecGymID0040957.json
deleted file mode 100755
index ed6819f2f862fe99a02072c0978f1a06bf864f76..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0040957.json
+++ /dev/null
@@ -1,216 +0,0 @@
-{
-    "cand_form": "C14H22ClN3O2",
-    "cand_ion": "[M+H]+",
-    "output_tbl": {
-        "mz": [
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-            "C6H3ClNO",
-            "C7H6ClNO",
-            "C7H3ClNO2",
-            "C6H4ClN",
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-            "C6H13N",
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-            "C7H4ClNO",
-            "C13NO",
-            "C6H6ClNO",
-            "C8H6ClN2O",
-            "C6H3N",
-            "C6H6N",
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-            "C7H5NO",
-            "C8H6N2O",
-            "C4H9N",
-            "C5H3ClN",
-            "C6H5ClO",
-            "C6H5N",
-            "C6H5NO",
-            "C8H2N3O"
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-        "ions": [
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-            "[M+H]+",
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-            "[M+H]+",
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-            "[M+H]+",
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-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
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-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+"
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-}
\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0042141.json b/data/sample/subformulae_default/MassSpecGymID0042141.json
deleted file mode 100755
index 4af1cfc106686b68f810f8fa171c12808e052240..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0042141.json
+++ /dev/null
@@ -1,426 +0,0 @@
-{
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-            "C15H16O",
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-            "C8H8O",
-            "C12H12O",
-            "C15H12O",
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-            "C16H14O",
-            "C15H13O",
-            "C17H14O",
-            "C10H8O",
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-            "C12H11O",
-            "C19H15O",
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-            "C10H7",
-            "C14H10",
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-            "C18H16O",
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-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+"
-        ]
-    }
-}
\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0042468.json b/data/sample/subformulae_default/MassSpecGymID0042468.json
deleted file mode 100755
index 46a08459b9cdf85c3d51b9ec7a29d039c811c59c..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0042468.json
+++ /dev/null
@@ -1,69 +0,0 @@
-{
-    "cand_form": "C5H14N4",
-    "cand_ion": "[M+H]+",
-    "output_tbl": {
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-            "[M+H]+",
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-        ]
-    }
-}
\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0046894.json b/data/sample/subformulae_default/MassSpecGymID0046894.json
deleted file mode 100755
index a2657093b57ba4aff28fdfec4716d96a73dcdde7..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0046894.json
+++ /dev/null
@@ -1,104 +0,0 @@
-{
-    "cand_form": "C9H13N5",
-    "cand_ion": "[M+H]+",
-    "output_tbl": {
-        "mz": [
-            60.055624,
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-            60.080776,
-            150.102574,
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-            106.065126,
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-            158.071274,
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-        "mono_mass": [
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-            "C8H8N2",
-            "C3H9N",
-            "C8H11N3",
-            "CH2N2",
-            "C7H7N",
-            "C8H5N",
-            "C9H10N4",
-            "C9H13N5",
-            "C7H9N",
-            "C9H7N3",
-            "C7H6"
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-        "ions": [
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-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+"
-        ]
-    }
-}
\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0049885.json b/data/sample/subformulae_default/MassSpecGymID0049885.json
deleted file mode 100755
index 22f76b2508197c0f1cbe133772e9f17748de6401..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0049885.json
+++ /dev/null
@@ -1,230 +0,0 @@
-{
-    "cand_form": "C9H7N7O2S",
-    "cand_ion": "[M+H]+",
-    "output_tbl": {
-        "mz": [
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-            "C6H4N4S",
-            "C8H5N5",
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-            "C3H2N2",
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-            "C4H3N3OS",
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-            "C2H4N6O2S",
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-            "CHN2O2",
-            "C4H4N2S",
-            "C9H5NOS",
-            "C8H7N5",
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-            "C5H4N4",
-            "C6H3N5",
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-            "[M+H]+",
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-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+"
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-}
\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0051983.json b/data/sample/subformulae_default/MassSpecGymID0051983.json
deleted file mode 100755
index e5f8588d85883951b9a56a66d43980fd65fe3088..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0051983.json
+++ /dev/null
@@ -1,90 +0,0 @@
-{
-    "cand_form": "C9H11NO2",
-    "cand_ion": "[M+H]+",
-    "output_tbl": {
-        "mz": [
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-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+"
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0055564.json b/data/sample/subformulae_default/MassSpecGymID0055564.json
deleted file mode 100755
index a351b7e80619fb7995454bbe93a6eaf603bdb8c2..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0055564.json
+++ /dev/null
@@ -1,209 +0,0 @@
-{
-    "cand_form": "C20H25N3O",
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-    "output_tbl": {
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0065142.json b/data/sample/subformulae_default/MassSpecGymID0065142.json
deleted file mode 100755
index 44b53842b4d52e499976c423e735693542eda1fb..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0065142.json
+++ /dev/null
@@ -1,139 +0,0 @@
-{
-    "cand_form": "C7H14N2O4S",
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-    "output_tbl": {
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0065435.json b/data/sample/subformulae_default/MassSpecGymID0065435.json
deleted file mode 100755
index af89bd08c1d74047a5c00c3fafb32da81e4df71a..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0065435.json
+++ /dev/null
@@ -1,111 +0,0 @@
-{
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0066230.json b/data/sample/subformulae_default/MassSpecGymID0066230.json
deleted file mode 100755
index ef71e54a534bdee5d1f03ddd17b7e9f4018a0508..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0066230.json
+++ /dev/null
@@ -1,62 +0,0 @@
-{
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0067910.json b/data/sample/subformulae_default/MassSpecGymID0067910.json
deleted file mode 100755
index cb0d9cc10732b57a73aa90b0d343ccaf4228b121..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0067910.json
+++ /dev/null
@@ -1,363 +0,0 @@
-{
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0068390.json b/data/sample/subformulae_default/MassSpecGymID0068390.json
deleted file mode 100755
index 6316e1a53bfac259edf29170cd680bc6ab2298b9..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0068390.json
+++ /dev/null
@@ -1,55 +0,0 @@
-{
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-        "ions": [
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0071807.json b/data/sample/subformulae_default/MassSpecGymID0071807.json
deleted file mode 100755
index 82e3c26bbf5e14ae8e858d30ecd42c80b74e9b82..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0071807.json
+++ /dev/null
@@ -1,412 +0,0 @@
-{
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-            "[M+H]+",
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-            "[M+H]+",
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-            "[M+H]+",
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-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+"
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-    }
-}
\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0073741.json b/data/sample/subformulae_default/MassSpecGymID0073741.json
deleted file mode 100755
index d5490217c549649b84ac71e83eac63b94d9ca83a..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0073741.json
+++ /dev/null
@@ -1,111 +0,0 @@
-{
-    "cand_form": "C12H17O4PS2",
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0074571.json b/data/sample/subformulae_default/MassSpecGymID0074571.json
deleted file mode 100755
index da95affbe33af6480d4875f246087317dc28e8ad..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0074571.json
+++ /dev/null
@@ -1,440 +0,0 @@
-{
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0083799.json b/data/sample/subformulae_default/MassSpecGymID0083799.json
deleted file mode 100755
index d8ec89ef8af4e77aed8740836e12be7c1819194b..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0083799.json
+++ /dev/null
@@ -1,104 +0,0 @@
-{
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0084277.json b/data/sample/subformulae_default/MassSpecGymID0084277.json
deleted file mode 100755
index 547f8ed87771489c2d8ad77077ced9033fcfa726..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0084277.json
+++ /dev/null
@@ -1,167 +0,0 @@
-{
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0085569.json b/data/sample/subformulae_default/MassSpecGymID0085569.json
deleted file mode 100755
index d5a1d68a9d09fd32d6990108eb18d9895c63b533..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0085569.json
+++ /dev/null
@@ -1,90 +0,0 @@
-{
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-            "C9HO5S2"
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-        "ions": [
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+"
-        ]
-    }
-}
\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0086605.json b/data/sample/subformulae_default/MassSpecGymID0086605.json
deleted file mode 100755
index 1102593527391b222f0d942c32ad5736755f9f7a..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0086605.json
+++ /dev/null
@@ -1,181 +0,0 @@
-{
-    "cand_form": "C24H31N3O3",
-    "cand_ion": "[M+H]+",
-    "output_tbl": {
-        "mz": [
-            300.1706,
-            130.0652,
-            198.1278,
-            312.1706,
-            342.1818,
-            132.0808,
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-            170.0599,
-            144.0809,
-            141.1018,
-            174.0911,
-            272.1761,
-            172.0762,
-            354.1803,
-            256.1091,
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-            171.113,
-            169.0978,
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-            118.0652,
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-            298.1553
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-            "C14H15N",
-            "C18H21N3O2",
-            "C19H23N3O3",
-            "C9H9N",
-            "C5H8",
-            "C11H7NO",
-            "C10H9N",
-            "C7H12N2O",
-            "C11H11NO",
-            "C16H21N3O",
-            "C11H9NO",
-            "C20H23N3O3",
-            "C16H15O3",
-            "C24H31N3O3",
-            "C8H14N2O2",
-            "C8H12N2O2",
-            "C12H7NO",
-            "C16H18N2O",
-            "C8H7N",
-            "C5H11N",
-            "C17H19N3O2"
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-        "ions": [
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-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+"
-        ]
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-}
\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0088633.json b/data/sample/subformulae_default/MassSpecGymID0088633.json
deleted file mode 100755
index 0dcd0adc21db95e42f88f67c0734cff92876ce7b..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0088633.json
+++ /dev/null
@@ -1,188 +0,0 @@
-{
-    "cand_form": "C10H8O3",
-    "cand_ion": "[M+H]+",
-    "output_tbl": {
-        "mz": [
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-            "C9H6O",
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-            "C4H4",
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-            "C7H4O3",
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-            "C8H6O2",
-            "C8H5O2"
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-            "[M+H]+",
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-            "[M+H]+",
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-            "[M+H]+",
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-            "[M+H]+",
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-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+"
-        ]
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-}
\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0091757.json b/data/sample/subformulae_default/MassSpecGymID0091757.json
deleted file mode 100755
index a83cd6aea9416dca6c71f48bf5eee087cdbdd446..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0091757.json
+++ /dev/null
@@ -1,90 +0,0 @@
-{
-    "cand_form": "C14H12N4O2S",
-    "cand_ion": "[M+H]+",
-    "output_tbl": {
-        "mz": [
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-            146.0713,
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-            "C14H10N4",
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-            "C8H5N3O2S",
-            "C6H7N",
-            "C14HN4",
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-            "[M+H]+",
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-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+"
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0094830.json b/data/sample/subformulae_default/MassSpecGymID0094830.json
deleted file mode 100755
index 11e340b5ac34fc5f173a4bd0d582cc67f59e71e0..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0094830.json
+++ /dev/null
@@ -1,167 +0,0 @@
-{
-    "cand_form": "C15H14O6",
-    "cand_ion": "[M+H]+",
-    "output_tbl": {
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0102883.json b/data/sample/subformulae_default/MassSpecGymID0102883.json
deleted file mode 100755
index a9c69f33a4c7d902e8198c5297785b51a8716b4e..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0102883.json
+++ /dev/null
@@ -1,97 +0,0 @@
-{
-    "cand_form": "C20H19NO5",
-    "cand_ion": "[M+H]+",
-    "output_tbl": {
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-}
\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0104871.json b/data/sample/subformulae_default/MassSpecGymID0104871.json
deleted file mode 100755
index b18c39acc205b1462ea288c3824634c19b114482..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0104871.json
+++ /dev/null
@@ -1,202 +0,0 @@
-{
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0106437.json b/data/sample/subformulae_default/MassSpecGymID0106437.json
deleted file mode 100755
index 7d6dfe66c220e4995e39a0bdbc11b846bd47f273..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0106437.json
+++ /dev/null
@@ -1,62 +0,0 @@
-{
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0107715.json b/data/sample/subformulae_default/MassSpecGymID0107715.json
deleted file mode 100755
index 5de7fb2e760621c2bd4f21434c910b40f7b9340d..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0107715.json
+++ /dev/null
@@ -1,384 +0,0 @@
-{
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-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+"
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-}
\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0110578.json b/data/sample/subformulae_default/MassSpecGymID0110578.json
deleted file mode 100755
index 6e65f22be99e99d8e2d8c16f06d8ad7fc0b542f6..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0110578.json
+++ /dev/null
@@ -1,76 +0,0 @@
-{
-    "cand_form": "C36H60O7",
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-            "[M+H]+"
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0113355.json b/data/sample/subformulae_default/MassSpecGymID0113355.json
deleted file mode 100755
index 36e1fc5ae6e8ab0125d231645e6a0cb2265141e5..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0113355.json
+++ /dev/null
@@ -1,153 +0,0 @@
-{
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0124187.json b/data/sample/subformulae_default/MassSpecGymID0124187.json
deleted file mode 100755
index 0d94cd3207da9488e407bb706361c8fc9ef2bdbf..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0124187.json
+++ /dev/null
@@ -1,69 +0,0 @@
-{
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0124774.json b/data/sample/subformulae_default/MassSpecGymID0124774.json
deleted file mode 100755
index ed81f1a7cccb8d34b38aa77fb75d17acdf853dcd..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0124774.json
+++ /dev/null
@@ -1,62 +0,0 @@
-{
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0125883.json b/data/sample/subformulae_default/MassSpecGymID0125883.json
deleted file mode 100755
index 2b95acbbb0c53e26d29699d59669cfdf8b62a138..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0125883.json
+++ /dev/null
@@ -1,111 +0,0 @@
-{
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0132861.json b/data/sample/subformulae_default/MassSpecGymID0132861.json
deleted file mode 100755
index 1a75babda89f35d76c2646c9205c640c41d6158c..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0132861.json
+++ /dev/null
@@ -1,118 +0,0 @@
-{
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0144801.json b/data/sample/subformulae_default/MassSpecGymID0144801.json
deleted file mode 100755
index abe581023c7068dc26f7a561230d33765afb5754..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0144801.json
+++ /dev/null
@@ -1,111 +0,0 @@
-{
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0148223.json b/data/sample/subformulae_default/MassSpecGymID0148223.json
deleted file mode 100755
index a0e5bd1a120eb8247d1308f6fe5871679ba29661..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0148223.json
+++ /dev/null
@@ -1,398 +0,0 @@
-{
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-            "[M+H]+",
-            "[M+H]+"
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-}
\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0148776.json b/data/sample/subformulae_default/MassSpecGymID0148776.json
deleted file mode 100755
index 9b263dcf852bd85240554c1e8ef708f2f2ca681c..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0148776.json
+++ /dev/null
@@ -1,69 +0,0 @@
-{
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0156421.json b/data/sample/subformulae_default/MassSpecGymID0156421.json
deleted file mode 100755
index 18ce3f407272e4c6bbe09c139fe4ef04f455b6ab..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0156421.json
+++ /dev/null
@@ -1,440 +0,0 @@
-{
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0160384.json b/data/sample/subformulae_default/MassSpecGymID0160384.json
deleted file mode 100755
index 929d78e43994fe24164aa60d704561a597fb56fd..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0160384.json
+++ /dev/null
@@ -1,286 +0,0 @@
-{
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0165840.json b/data/sample/subformulae_default/MassSpecGymID0165840.json
deleted file mode 100755
index 09c577165d8a81838a4abd320fa15eb287ecae24..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0165840.json
+++ /dev/null
@@ -1,153 +0,0 @@
-{
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0166617.json b/data/sample/subformulae_default/MassSpecGymID0166617.json
deleted file mode 100755
index cee440def6019f347f478fb80cbe8f01886605bc..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0166617.json
+++ /dev/null
@@ -1,440 +0,0 @@
-{
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0171882.json b/data/sample/subformulae_default/MassSpecGymID0171882.json
deleted file mode 100755
index e53ee415dd9c87d8403cf6960043ccf0731f3af8..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0171882.json
+++ /dev/null
@@ -1,34 +0,0 @@
-{
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0178318.json b/data/sample/subformulae_default/MassSpecGymID0178318.json
deleted file mode 100755
index 026d6bba11929c4db285c4187f9897b253514df7..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0178318.json
+++ /dev/null
@@ -1,41 +0,0 @@
-{
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0178586.json b/data/sample/subformulae_default/MassSpecGymID0178586.json
deleted file mode 100755
index 3527d3b89cf1e30378178b4143e62f6cce8bceca..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0178586.json
+++ /dev/null
@@ -1,258 +0,0 @@
-{
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diff --git a/data/sample/subformulae_default/MassSpecGymID0179242.json b/data/sample/subformulae_default/MassSpecGymID0179242.json
deleted file mode 100755
index 8e4505535ed2006047abebf5859d0bf53642f80b..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0179242.json
+++ /dev/null
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-{
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diff --git a/data/sample/subformulae_default/MassSpecGymID0182978.json b/data/sample/subformulae_default/MassSpecGymID0182978.json
deleted file mode 100755
index e19d4841127e9b981309d4bebefe51e270cc5e05..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0182978.json
+++ /dev/null
@@ -1,265 +0,0 @@
-{
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-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+"
-        ]
-    }
-}
\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0185461.json b/data/sample/subformulae_default/MassSpecGymID0185461.json
deleted file mode 100755
index 25b63cb485d18d9f4395741b15d2bd1a27d17d95..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0185461.json
+++ /dev/null
@@ -1,153 +0,0 @@
-{
-    "cand_form": "C23H42O11",
-    "cand_ion": "[M+H]+",
-    "output_tbl": {
-        "mz": [
-            95.085266,
-            113.095879,
-            109.100983,
-            69.069641,
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-            137.09584,
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-            "C7H12O",
-            "C8H12",
-            "C5H8",
-            "C5H6",
-            "C9H12O",
-            "C4H6O",
-            "C7H8",
-            "C7H4O4",
-            "C6H8O2",
-            "C5H6O2",
-            "C4H8",
-            "C4H6",
-            "C3H4O",
-            "C9H10",
-            "C6H8",
-            "C6H6O",
-            "C4H4O2",
-            "C3H4O2"
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-        "ions": [
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-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+"
-        ]
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-}
\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0192120.json b/data/sample/subformulae_default/MassSpecGymID0192120.json
deleted file mode 100755
index 092b9acd7e349f72e36c97f5fd7e003eb00ea498..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0192120.json
+++ /dev/null
@@ -1,97 +0,0 @@
-{
-    "cand_form": "C24H26N2O6",
-    "cand_ion": "[M+H]+",
-    "output_tbl": {
-        "mz": [
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-            "C9H8O3",
-            "C13H13NO4",
-            "C20H17NO3",
-            "C13H15NO4",
-            "C24H24N2O5"
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-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+"
-        ]
-    }
-}
\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0193514.json b/data/sample/subformulae_default/MassSpecGymID0193514.json
deleted file mode 100755
index 0b7d087243ac2c2af7ab45b8aa9abcf1c2899d28..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0193514.json
+++ /dev/null
@@ -1,153 +0,0 @@
-{
-    "cand_form": "C30H32O12",
-    "cand_ion": "[M+H]+",
-    "output_tbl": {
-        "mz": [
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-            "C13H14O6",
-            "C13H12O5",
-            "C17H18O6",
-            "C17H16O5",
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-            "C6H6O3",
-            "C10H10O3",
-            "C7H6O2",
-            "C6H8O4",
-            "C10H8O3",
-            "C9H8O3",
-            "C6H4O2",
-            "C9H8O",
-            "C5H4O2",
-            "C21H14",
-            "C4H4O2",
-            "C13H10O4"
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-        "ions": [
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-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
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-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+"
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-}
\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0193647.json b/data/sample/subformulae_default/MassSpecGymID0193647.json
deleted file mode 100755
index 082758b2faf08a5f4293e967c82eb2db5500e77b..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0193647.json
+++ /dev/null
@@ -1,230 +0,0 @@
-{
-    "cand_form": "C18H21N3O3",
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-    "output_tbl": {
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-            "C7H5NO",
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-            "C10H7N3O2",
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-            "C13H12N2O2",
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-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+"
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-}
\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0205103.json b/data/sample/subformulae_default/MassSpecGymID0205103.json
deleted file mode 100755
index 46267feac064fada560d3a7c41b321ae6cfeb4e9..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0205103.json
+++ /dev/null
@@ -1,125 +0,0 @@
-{
-    "cand_form": "C25H24N4O3S",
-    "cand_ion": "[M+H]+",
-    "output_tbl": {
-        "mz": [
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-            "C16H13N3O2S",
-            "C6H7N",
-            "C11H10N2O2S",
-            "C18H15N3O3S",
-            "C16H17N3O",
-            "C14H15N3OS",
-            "C7H6N2",
-            "C6H5N",
-            "C17H15N3O3",
-            "C7H6N2S",
-            "C11H9NO2",
-            "C17H15N3O2S",
-            "C12H16N4O3",
-            "C9H7N4O2"
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-        "ions": [
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+"
-        ]
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-}
\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0210637.json b/data/sample/subformulae_default/MassSpecGymID0210637.json
deleted file mode 100755
index 84bf3658e4ef525e458b7a82f74e4cbc33851c12..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0210637.json
+++ /dev/null
@@ -1,426 +0,0 @@
-{
-    "cand_form": "C17H16BrN3O2",
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-            "C10H7BrO",
-            "C11H8BrNO",
-            "C11H7NO",
-            "C11H6BrN",
-            "C5H2O",
-            "C4H4",
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-            "C7H4BrN",
-            "C12H8NO2",
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-            "C12H6BrNO",
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-            "C11H7BrO",
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-        "ions": [
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0211726.json b/data/sample/subformulae_default/MassSpecGymID0211726.json
deleted file mode 100755
index 01a1dadd0be50e28d323d25bccb3b196484e40f3..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0211726.json
+++ /dev/null
@@ -1,307 +0,0 @@
-{
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0214173.json b/data/sample/subformulae_default/MassSpecGymID0214173.json
deleted file mode 100755
index 8789f0c934466bf48ad7e0e789ee0b2bc86ebc30..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0214173.json
+++ /dev/null
@@ -1,223 +0,0 @@
-{
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0214213.json b/data/sample/subformulae_default/MassSpecGymID0214213.json
deleted file mode 100755
index d249391743c0ffc11a94f1670d8695c525d2c7ce..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0214213.json
+++ /dev/null
@@ -1,440 +0,0 @@
-{
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diff --git a/data/sample/subformulae_default/MassSpecGymID0216692.json b/data/sample/subformulae_default/MassSpecGymID0216692.json
deleted file mode 100755
index 3e122c94a37f4ed578a26f5ba703e9905573ea82..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0216692.json
+++ /dev/null
@@ -1,160 +0,0 @@
-{
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0218965.json b/data/sample/subformulae_default/MassSpecGymID0218965.json
deleted file mode 100755
index 826b3a1d210193ed51a6c035407f52736abce1d9..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0218965.json
+++ /dev/null
@@ -1,237 +0,0 @@
-{
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0218985.json b/data/sample/subformulae_default/MassSpecGymID0218985.json
deleted file mode 100755
index ef8a2f273bd421d9331c8a67e3b16cce11862652..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0218985.json
+++ /dev/null
@@ -1,97 +0,0 @@
-{
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0221881.json b/data/sample/subformulae_default/MassSpecGymID0221881.json
deleted file mode 100755
index f796ba8fcad2491c1f0f70b636541a0384e4bca4..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0221881.json
+++ /dev/null
@@ -1,440 +0,0 @@
-{
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-    "output_tbl": {
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-            "C23H18N3O3",
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-            "C19H17N6",
-            "C6H7N2",
-            "C8H8",
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-            "C8H8N2",
-            "C13H9N3O",
-            "C4H5N",
-            "C10H7",
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-            "C11H14NO",
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-        "ions": [
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-            "[M+H]+",
-            "[M+H]+"
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-}
\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0223931.json b/data/sample/subformulae_default/MassSpecGymID0223931.json
deleted file mode 100755
index eaed910b1ee53f192166d7bf5e4c4e1c82ef4784..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0223931.json
+++ /dev/null
@@ -1,41 +0,0 @@
-{
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-            "[M+H]+",
-            "[M+H]+"
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-}
\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0226266.json b/data/sample/subformulae_default/MassSpecGymID0226266.json
deleted file mode 100755
index 607426f0d7d61793425c1599d0d47f0b09ebbbd9..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0226266.json
+++ /dev/null
@@ -1,440 +0,0 @@
-{
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-}
\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0230336.json b/data/sample/subformulae_default/MassSpecGymID0230336.json
deleted file mode 100755
index 64c8c251fb9fd9bfd74f86e977e053faee59a95d..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0230336.json
+++ /dev/null
@@ -1,398 +0,0 @@
-{
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-            "[M+H]+",
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-        ]
-    }
-}
\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0235925.json b/data/sample/subformulae_default/MassSpecGymID0235925.json
deleted file mode 100755
index d9e3e900af252d5817d10d7d824505e4769208ba..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0235925.json
+++ /dev/null
@@ -1,279 +0,0 @@
-{
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-    "cand_ion": "[M+H]+",
-    "output_tbl": {
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0237082.json b/data/sample/subformulae_default/MassSpecGymID0237082.json
deleted file mode 100755
index 32d625ee579cde9cc33c18f2dbea8062015f227d..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0237082.json
+++ /dev/null
@@ -1,62 +0,0 @@
-{
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0237582.json b/data/sample/subformulae_default/MassSpecGymID0237582.json
deleted file mode 100755
index 479813014b545ffae9aad24d3773d0c9ad357627..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0237582.json
+++ /dev/null
@@ -1,69 +0,0 @@
-{
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0237715.json b/data/sample/subformulae_default/MassSpecGymID0237715.json
deleted file mode 100755
index 2e042e5085bc59885370ca54dcd93597953feca2..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0237715.json
+++ /dev/null
@@ -1,125 +0,0 @@
-{
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0238089.json b/data/sample/subformulae_default/MassSpecGymID0238089.json
deleted file mode 100755
index c14ef0ff33321a0ec8522aea52a084a601f53a84..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0238089.json
+++ /dev/null
@@ -1,90 +0,0 @@
-{
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0238409.json b/data/sample/subformulae_default/MassSpecGymID0238409.json
deleted file mode 100755
index 0865147e4e672486f9837d3fd98bd1abf898b3dd..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0238409.json
+++ /dev/null
@@ -1,160 +0,0 @@
-{
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0243301.json b/data/sample/subformulae_default/MassSpecGymID0243301.json
deleted file mode 100755
index eb918838073bd489a2c3ef684c2e71c7c1d7b5b9..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0243301.json
+++ /dev/null
@@ -1,97 +0,0 @@
-{
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0244062.json b/data/sample/subformulae_default/MassSpecGymID0244062.json
deleted file mode 100755
index 467b50418dcb412c4bd1c4857c6fa2fcbd721a05..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0244062.json
+++ /dev/null
@@ -1,279 +0,0 @@
-{
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0244889.json b/data/sample/subformulae_default/MassSpecGymID0244889.json
deleted file mode 100755
index 4fdc1f367c0aaa4bcc002e6da714654967ea554a..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0244889.json
+++ /dev/null
@@ -1,335 +0,0 @@
-{
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-            "C10H7N",
-            "C10H9N2",
-            "C10H9N",
-            "C8H7N",
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-            "C4H8N2O",
-            "C13H10N2O",
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-            "C23H29N3O2",
-            "C12H10N",
-            "C6H8N2O",
-            "C13H12N2O",
-            "C23H26N2O2",
-            "C8H10N2O3",
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-            "[M+H]+",
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-            "[M+H]+",
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-            "[M+H]+",
-            "[M+H]+",
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-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+"
-        ]
-    }
-}
\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0247788.json b/data/sample/subformulae_default/MassSpecGymID0247788.json
deleted file mode 100755
index d3a4e331852960d49530ac9c61b91ca03a81a10f..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0247788.json
+++ /dev/null
@@ -1,440 +0,0 @@
-{
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-    "output_tbl": {
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-            "C20H11FN3OS",
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-            "C11H8FN3",
-            "CH2FN4S",
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-            "C19H8ClN3",
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-            "C17H13FN4",
-            "C11H8ClFN2O",
-            "C12H8FN3OS",
-            "C4H4N",
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-            "C9H8N2",
-            "C6H7NO",
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-            "[M+H]+",
-            "[M+H]+",
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-            "[M+H]+",
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-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+"
-        ]
-    }
-}
\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0250565.json b/data/sample/subformulae_default/MassSpecGymID0250565.json
deleted file mode 100755
index da11335be16d0d0d1cc60a03569d56b784608e0c..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0250565.json
+++ /dev/null
@@ -1,83 +0,0 @@
-{
-    "cand_form": "C8H9NO2",
-    "cand_ion": "[M+H]+",
-    "output_tbl": {
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-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+"
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-}
\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0271110.json b/data/sample/subformulae_default/MassSpecGymID0271110.json
deleted file mode 100755
index b7a96396e5176938f925946a95c17a4da5b678aa..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0271110.json
+++ /dev/null
@@ -1,34 +0,0 @@
-{
-    "cand_form": "C22H33NO4",
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-    "output_tbl": {
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-            "[M+H]+",
-            "[M+H]+"
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-}
\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0336974.json b/data/sample/subformulae_default/MassSpecGymID0336974.json
deleted file mode 100755
index 4b4577d00d3cfc50ff0c0e297e4eef513c3cedd7..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0336974.json
+++ /dev/null
@@ -1,76 +0,0 @@
-{
-    "cand_form": "C42H70O12",
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0355423.json b/data/sample/subformulae_default/MassSpecGymID0355423.json
deleted file mode 100755
index bad4f35a0b1533e852f85bc3301570946452c118..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0355423.json
+++ /dev/null
@@ -1,34 +0,0 @@
-{
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-    "output_tbl": {
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-            "[M+H]+"
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-}
\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0402874.json b/data/sample/subformulae_default/MassSpecGymID0402874.json
deleted file mode 100755
index 6222001376b992a2eb06196a5c36140950d34744..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0402874.json
+++ /dev/null
@@ -1,209 +0,0 @@
-{
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0406091.json b/data/sample/subformulae_default/MassSpecGymID0406091.json
deleted file mode 100755
index 71efdfc60fd2ecb572c29872ac3a19a533b525da..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0406091.json
+++ /dev/null
@@ -1,258 +0,0 @@
-{
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0408338.json b/data/sample/subformulae_default/MassSpecGymID0408338.json
deleted file mode 100755
index 9289dd9acfc859ae1572e8881c91c3926cbbe93a..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0408338.json
+++ /dev/null
@@ -1,342 +0,0 @@
-{
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0408424.json b/data/sample/subformulae_default/MassSpecGymID0408424.json
deleted file mode 100755
index 9e14799ce127e46b4bc5614fcb14062f14ec1c9d..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0408424.json
+++ /dev/null
@@ -1,223 +0,0 @@
-{
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0408428.json b/data/sample/subformulae_default/MassSpecGymID0408428.json
deleted file mode 100755
index 387bcc1d806b615443639a3229f357405af6704c..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0408428.json
+++ /dev/null
@@ -1,286 +0,0 @@
-{
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0411146.json b/data/sample/subformulae_default/MassSpecGymID0411146.json
deleted file mode 100755
index 81fb96a8c9eb875704f42fbade374d1c77d2b8a3..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0411146.json
+++ /dev/null
@@ -1,328 +0,0 @@
-{
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\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0411877.json b/data/sample/subformulae_default/MassSpecGymID0411877.json
deleted file mode 100755
index 31dbdaf7eaf0619bc051e4fec4510532c7168f66..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0411877.json
+++ /dev/null
@@ -1,286 +0,0 @@
-{
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-            "C10HNOP",
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-            "C18H33N",
-            "C33H65O4",
-            "C18H31N",
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-            "[M+H]+",
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-            "[M+H]+",
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-            "[M+H]+",
-            "[M+H]+",
-            "[M+H]+"
-        ]
-    }
-}
\ No newline at end of file
diff --git a/data/sample/subformulae_default/MassSpecGymID0412628.json b/data/sample/subformulae_default/MassSpecGymID0412628.json
deleted file mode 100755
index e3dd7d15c8e74cdaf88f21ec182eb838712926cd..0000000000000000000000000000000000000000
--- a/data/sample/subformulae_default/MassSpecGymID0412628.json
+++ /dev/null
@@ -1,244 +0,0 @@
-{
-    "cand_form": "C48H86NO7P",
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\ No newline at end of file