internal case1	Amino acid	C=CC(C)(C)[C@@]12C[C@H]3c4nc5ccccc5c(=O)n4[C@H](C)C(=O)N3C1N(C(C)=O)c1ccccc12
internal case2	Amino acid	C=CC(C)(C)[C@@]12C[C@H]3c4nc5ccccc5c(=O)n4[C@H](C)C(=O)N3C1Nc1ccccc12
internal case3	Amino acid	C[C@@H]1NC(=O)[C@@H](C[C@@]2(O)C=Nc3ccccc32)n2c1nc1ccccc1c2=O
internal case4	Amino acid	C[C@H]1C(=O)N2c3ccccc3[C@@]3(O)C[C@@H]4C(=O)N[C@](C)(c5nc6ccccc6c(=O)n54)N1[C@@H]23
internal case5	Amino acid	C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1C(=O)N[C@@H](C)c2nc3ccccc3c(=O)n21
internal case6	Amino acid	C[C@@H]1NC(=O)[C@@H](C[C@]2(O)c3ccccc3NC2O)n2c1nc1ccccc1c2=O
internal case7	Amino acid	N=CN[C@@H](CC(=O)O)C(=O)O
internal case8	Amino acid	CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
internal case9	Complex	CC1(C)OC(=O)C[C@@H]2[C@@H](C(=O)O)NC[C@@H]21
internal case10	Complex	C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
internal case11	Complex	C/C(=C/C=C/[C@@H](C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
internal case12	Amino acid	C/C(C=O)=C\CC/C(C)=C/CN[C@@H](CCC(=O)O)C(=O)O
internal case13	Complex	C/C(=C\CC/C(C)=C/CN[C@@H](CCC(=O)O)C(=O)O)CO
internal case14	Amino acid	O=C1CC[C@H](C(=O)O)N1
internal case15	Amino acid	O=c1nc2n(C[C@H](O)[C@H](O)[C@H](O)CO)c3cc(O)ccc3cc-2c(=O)[nH]1
internal case16	Amino acid	C[C@H](OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2nc(=O)[nH]c(=O)c-2cc2ccc(O)cc21)C(=O)O
internal case17	Amino acid	CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CC(=O)NCC(=O)O
internal case18	Amino acid	O=C(O)CCc1c[nH]cn1
internal case19	Amino acid	C=CC(C)(C)C12CC3C(=O)NC(Cc4c[nH]cn4)C(=O)N3C1Nc1ccccc12
internal case20	Amino acid	O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N/C1=C/c1c[nH]cn1
internal case21	Amino acid	Cn1cnc(CC(=O)O)c1
internal case22	Amino acid	Cn1cnc(CC=O)c1
internal case23	Amino acid	Cn1cnc(CCN)c1
internal case24	Amino acid	ONCCc1c[nH]cn1
internal case25	Amino acid	CC(=O)NCCc1c[nH]cn1
internal case26	Amino acid	N[C@@H](CCC(=O)NCCc1c[nH]cn1)C(=O)O
internal case27	Amino acid	CN(C)[C@@H](Cc1c[nH]cn1)C(=O)O
internal case28	Amino acid	C[C@H]1CN[C@H](C(=O)O)[C@H]1O
internal case29	Amino acid	C[C@H]1C=N[C@H](C(=O)O)C1
internal case30	Amino acid	C[C@H](C[C@H](N)C(=O)O)C(O)O
internal case31	Amino acid	CC(C)C(=O)CC(=O)O
internal case32	Amino acid	CC(C)CC(=O)NCCc1c[nH]cn1
internal case33	Amino acid	CC(=O)CCC(N)C(=O)O
internal case34	Amino acid	C[C@H](N)CC[C@@H](N)C(=O)O
internal case35	Amino acid	C/C=C(\C)C(=O)O[C@@H]1CCN2CC3CC(CN4C(=O)CCCC34)C2C1
internal case36	Amino acid	O=C1CCCC2C3CC(CN12)C1CCCCN1C3
internal case37	Amino acid	O=C1C2CC(CN3CCCCC23)C2CCCCN12
internal case38	Amino acid	O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN1
internal case39	Amino acid	O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN1
internal case40	Amino acid	NCCCCCN(O)C(=O)CCC(=O)O
internal case41	Amino acid	CC(=O)N(O)CCCCCN
internal case42	Amino acid	NCCCCCNO
internal case43	Amino acid	NCCCCCNCCCN
internal case44	Amino acid	OC[C@@H]1CCCN2CCCC[C@H]12
internal case45	Amino acid	C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@H](N)C(=O)O
internal case46	Amino acid	C[C@H](CCN)[C@@H](N)C(=O)NCCCC[C@H](N)C(=O)O
internal case47	Amino acid	CC(=O)N(O)CCCC[C@H](N)C(=O)O
internal case48	Amino acid	CC(=O)NCCC[C@H](N)CC(=O)O
internal case49	Amino acid	C[C@H](N)C[C@H](N)CC(=O)O
internal case50	Amino acid	N[C@@H]1CCCCNC1=O
internal case51	Amino acid	C[S+](C)CCCN
internal case52	Amino acid	C=C[C@@](C)(C/C=C/C(C)(C)O)c1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C
internal case53	Amino acid	C=C[C@@](C)(CCC(O)C(=C)C)c1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C
internal case54	Amino acid	C=C[C@@](C)(CCC=C(C)C)c1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C
internal case55	Amino acid	CC(C)[C@H]1C(=O)N[C@H](CO)Cc2c[nH]c3cccc(c23)N1C
internal case56	Amino acid	CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)O
internal case57	Amino acid	O=C1CN[C@H](C(=O)O)C1
internal case58	Amino acid	O=C(O)[C@H]1C[C@@H](O)CN1
internal case59	Amino acid	Cc1nccc2c1[nH]c1cc(O)ccc12
internal case60	Amino acid	CC1=NCCc2c1[nH]c1cc(O)ccc21
internal case61	Amino acid	CNCCc1c[nH]c2ccccc12
internal case62	Amino acid	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
internal case63	Amino acid	Cc1nccc2c1[nH]c1ccccc12
internal case64	Amino acid	C[C@H]1NCCc2c1[nH]c1ccccc21
internal case65	Amino acid	O=C1c2ccccc2-n2c(nc3ccccc3c2=O)[C@@H]2C[C@]3(O)c4ccccc4N[C@@H]3N12
internal case66	Amino acid	O=C1c2ccccc2-n2c(nc3ccccc3c2=O)[C@@H]2C[C@]3(O)c4ccccc4NC3N12
internal case67	Amino acid	N=C(C(=O)O)C(c1c[nH]c2c(Cl)cccc12)C(C(=N)C(=O)O)c1c[nH]c2c(Cl)cccc12
internal case68	Amino acid	N=C(Cc1c[nH]c2c(Cl)cccc12)C(=O)O
internal case69	Amino acid	N[C@@H](Cc1c[nH]c2c(Cl)c(Cl)ccc12)C(=O)O
internal case70	Amino acid	[C-]#[N+]/C=C/c1c[nH]c2ccccc12
internal case71	Amino acid	N=C(C(=O)O)C(c1c[nH]c2ccccc12)C(C(=N)C(=O)O)c1c[nH]c2ccccc12
internal case72	Amino acid	O=C(O)[C@H](O)Cc1c[nH]c2ccccc12
internal case73	Amino acid	CC(C)=CCC1=C(c2c[nH]c3ccccc23)C(=O)C(O)=C(c2c[nH]c3ccccc23)C1=O
internal case74	Amino acid	OC1=C(c2c[nH]c3ccccc23)C(O)C(O)=C(c2c[nH]c3ccccc23)C1O
internal case75	Amino acid	C=CC(C)(C)c1[nH]c2ccccc2c1C1=C(O)C(=O)C(c2c[nH]c3ccccc23)=C(O)C1=O
internal case76	Amino acid	O=C1C(O)=C(c2c[nH]c3ccccc23)C(=O)C(O)=C1c1c[nH]c2ccccc12
internal case77	Amino acid	CC(C(=O)C(=O)O)c1c[nH]c2ccccc12
internal case78	Amino acid	COn1cc(C[C@H](N)C(=O)O)c2ccccc21
internal case79	Amino acid	C=CC(C)(C)[C@]12C[C@@H]3C(=O)Nc4ccccc4C(=O)N3C1N(C(C)=O)c1ccccc12
internal case80	Amino acid	C=CC(C)(C)[C@]12C[C@@H]3C(=O)Nc4ccccc4C(=O)N3C1Nc1ccccc12
internal case81	Complex	CN[C@@H]1Cc2c[nH]c3cccc(c23)[C@H]1CC(C)C=O
internal case82	Complex	CN[C@@H]1Cc2c[nH]c3cccc(c23)[C@H]1/C=C(\C)CO
internal case83	Complex	CN[C@@H](Cc1c[nH]c2cccc(CC=C(C)C)c12)C(=O)O
internal case84	Amino acid	O=C(O)C(=O)Cc1c[nH]c2ccc(O)cc12
internal case85	Amino acid	N[C@@H](CC(=O)c1cc(O)ccc1NC=O)C(=O)O
internal case86	Amino acid	O=C(O)CCc1c[nH]c2ccccc12
internal case87	Cinnamic/Shikimic acid	N[C@@H](CCC(=O)NCCc1ccc(O)cc1)C(=O)O
internal case88	Cinnamic/Shikimic acid	O=C(/C=C/c1ccc(O)cc1)NCCc1ccc(O)cc1
internal case89	Cinnamic/Shikimic acid	COc1cc(/C=C/C(=O)NCCc2ccc(O)cc2)cc(OC)c1O
internal case90	Cinnamic/Shikimic acid	O=C(/C=C/c1ccccc1)NCCc1ccc(O)cc1
internal case91	Cinnamic/Shikimic acid	CN(C)CCc1ccc(O)cc1
internal case92	Amino acid	CNCCc1ccc(O)cc1
internal case93	Cinnamic/Shikimic acid	COc1cc(CC(O)C(=O)O)ccc1O
internal case94	Cinnamic/Shikimic acid	COc1cc(CC(=O)C(=O)O)ccc1O
internal case95	Cinnamic/Shikimic acid	COc1cc(C[C@H](N)C(=O)O)ccc1O
internal case96	Amino acid	CCCC1CNC(C(=O)O)C1
internal case97	Amino acid	O=C(O)/C(O)=C\C=C1/C=NC(C(=O)O)C1
internal case98	Amino acid	N[C@@H](Cc1ccc(C(=O)O)oc1=O)C(=O)O
internal case99	Amino acid	N[C@@H](C/C(C=O)=C/C=C(/O)C(=O)O)C(=O)O
internal case100	Cinnamic/Shikimic acid	O=C(O)C(=O)Cc1ccc(O)c(O)c1
internal case101	Amino acid	O=C(O)CCc1ccc(O)c(O)c1
internal case102	Cinnamic/Shikimic acid	O=C(O)[C@H](Cc1ccc(O)cc1)N(O)O
internal case103	Amino acid	[C-]#[N+]/C=C/c1ccc(O[C@H]2O[C@@H](C)[C@@H](NC(C)=O)[C@@H](O)[C@@H]2O)cc1
internal case104	Amino acid	[C-]#[N+]/C=C/c1ccc(O)cc1
internal case105	Amino acid	[C-]#[N+]c1cc2cc(O)c(O)cc2oc1=O
internal case106	Amino acid	[C-]#[N+]/C(=C/C1=CC(=O)C(=O)C=C1)C(=O)O
internal case107	Amino acid	[C-]#[N+]/C(=C/c1ccc(O)cc1)C(=O)O
internal case108	Cinnamic/Shikimic acid	COc1c(C)cc(C[C@H](N)C(=O)O)cc1O
internal case109	Cinnamic/Shikimic acid	Cc1cc(C[C@H](N)C(=O)O)cc(O)c1O
internal case110	Cinnamic/Shikimic acid	O=C(O)C(O)Cc1cc(I)c(O)c(I)c1
internal case111	Cinnamic/Shikimic acid	O=C(O)C(=O)Cc1cc(I)c(O)c(I)c1
internal case112	Cinnamic/Shikimic acid	N[C@@H](Cc1cc(I)c(Oc2cc(I)c(OS(=O)(=O)O)c(I)c2)c(I)c1)C(=O)O
internal case113	Cinnamic/Shikimic acid	O=C(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
internal case114	Cinnamic/Shikimic acid	O=C(O)Cc1cc(I)c(Oc2cc(I)c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(I)c2)c(I)c1
internal case115	Cinnamic/Shikimic acid	O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1
internal case116	Cinnamic/Shikimic acid	N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
internal case117	Cinnamic/Shikimic acid	N[C@@H](Cc1cc(I)c(Oc2cc(I)c(OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(I)c2)c(I)c1)C(=O)O
internal case118	Cinnamic/Shikimic acid	N[C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)cc1)C(=O)O
internal case119	Cinnamic/Shikimic acid	N[C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
internal case120	Cinnamic/Shikimic acid	N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
internal case121	Amino acid	CC(C)CNO
internal case122	MVA/MEP	CC(C)=C[C@@H]1[C@@H](C=O)C1(C)C
internal case123	MVA/MEP	CC(C)=C[C@@H]1[C@@H](CO)C1(C)C
internal case124	Amino acid	C=CC(C)(CO)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
internal case125	MVA/MEP	C=C[C@]1(C)CO1
internal case126	MVA/MEP	C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)CO
internal case127	Amino acid	CNc1ccccc1C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
internal case128	MVA/MEP	CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@H](O)/C=C(\C)CC/C=C(\C)CCC=C(C)C
internal case129	MVA/MEP	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CCC(C)CCOP(=O)(O)O
internal case130	MVA/MEP	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CCC(C)CCO
internal case131	MVA/MEP	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CO
internal case132	MVA/MEP	Cc1cc2c(cc1O)C(C)(O)C(=O)C=C2C(C)C
internal case133	MVA/MEP	Cc1cc2c(C(C)C)cc(O)c(C)c2cc1O
internal case134	MVA/MEP	COc1c(O)c(C=O)c2c(O)c(-c3c(O)cc4c(C=O)c(O)c(OC)c(C(C)C)c4c3C)c(C)cc2c1C(C)C
internal case135	MVA/MEP	CC(C)=CCC1C(C)=CCC2C(=O)c3c(C=O)c(O)c(O)c(C(C)C)c3C(=O)C21C
internal case136	MVA/MEP	Cc1cc2c3c(c(O)c(O)c(C(C)C)c3c1)CO2
internal case137	MVA/MEP	CC1=C[C@@H]2C(=C(C)CC[C@H]2C(C)C)C(O)C1
internal case138	MVA/MEP	CC1=C2[C@@H](O)C[C@H](C)[C@]23CC[C@@H](C3)C1(C)C
internal case139	MVA/MEP	C[C@@H]1CC[C@H]2C(CO)=C[C@@H]3CC(C)(C)CC312
internal case140	MVA/MEP	C[C@@H]1CC[C@H]2C(C=O)=C[C@@H]3CC(C)(C)C[C@]312
internal case141	MVA/MEP	C[C@@H]1CC[C@H]2C(CO)=C[C@@H]3CC(C)(C)C[C@]312
internal case142	MVA/MEP	CC1(C)C[C@H]2[C@H](C=C(CO)[C@]3(O)[C@H](O)C[C@]23C)C1
internal case143	MVA/MEP	CC1(C)CCC=C([C@@H]2CC=C(CO)CC2)C1
internal case144	MVA/MEP	CC1=CC[C@@H](C2=CCCC(C)(C)C2)CC1
internal case145	MVA/MEP	C=C(C=O)[C@H]1C/C=C(\C)CC/C=C(\C)CC1
internal case146	MVA/MEP	C=C(CO)[C@H]1C/C=C(\C)CC/C=C(\C)CC1
internal case147	MVA/MEP	CC1=CC2OC3C[C@@H](OC(=O)/C=C\C=C\C=C\C(=O)O)[C@@](C)(C34CO4)[C@@]2(C)CC1
internal case148	MVA/MEP	C=C1CC(O)C[C@]1(C)[C@]1(C)CC=C(C)CC1
internal case149	MVA/MEP	C[C@H]1CCC[C@@]2(C)CCC=CC12
internal case150	MVA/MEP	C/C1=C\CC(C)(C)/C=C/C(=O)/C(C)=C/CC1
internal case151	MVA/MEP	C/C1=C\CC(C)(C)/C=C/C(O)/C(C)=C/CC1
internal case152	MVA/MEP	CC(=O)OC1C[C@@H](C)[C@H](C=O)[C@@]2(O)[C@@H]1C(C)(C)C[C@]2(C)C=O
internal case153	MVA/MEP	C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
internal case154	MVA/MEP	C=C(C=O)[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C[C@@H]21
internal case155	MVA/MEP	C=C(CO)[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C[C@@H]21
internal case156	MVA/MEP	C=C(C)[C@@H]1CC[C@@]2(C1)[C@@H](CO)C[C@@H](O)[C@H](O)[C@H]2C
internal case157	MVA/MEP	C=C(C)[C@@H]1CC[C@@]2(C1)C(C)=CC(=O)C[C@H]2C
internal case158	MVA/MEP	C=C(C)[C@@H]1CC[C@@]2(C1)C(C)=CC(O)C[C@H]2C
internal case159	MVA/MEP	C=C1[C@H](C)[C@@]2(C)C(C)=C(C)[C@](C)([C@@H]2C)[C@@H]1C
internal case160	MVA/MEP	CC1(C)CCC[C@@]2(C)[C@H]1CC=C(CO)[C@@H]2CO
internal case161	MVA/MEP	CC1(C)C[C@@H]2[C@@H]1CC[C@@]1(C)CCC[C@]2(O)C1
internal case162	MVA/MEP	CC1(C)[C@@H]2CC[C@@]1(C)[C@](C)(O)C2
internal case163	MVA/MEP	C=C(C)[C@@H]1CC[C@](C)(O)[C@@H](O)C1
internal case164	MVA/MEP	C=C(C)[C@@H]1CCC2(C)OC2C1
internal case165	MVA/MEP	C=C(C)[C@H]1CC=C(C(=O)O)CC1
internal case166	MVA/MEP	C=C(C)[C@H]1CC=C(C=O)CC1
internal case167	MVA/MEP	C=C(C)[C@H]1CC=C(CO)CC1
internal case168	MVA/MEP	C=CC(=C)CC(=O)C=C(C)C
internal case169	MVA/MEP	C=CC(=C)C[C@@H](O)C=C(C)C
internal case170	MVA/MEP	C=CC(=C)C[C@H](O)C=C(C)C
internal case171	MVA/MEP	CC1(C)CC2CC1C(C)(C)C2=O
internal case172	MVA/MEP	C=C1C2CC(C(C)(C)C2)C1(C)C
internal case173	MVA/MEP	CC1(C)C2CCC1C(=O)C2
internal case174	MVA/MEP	C=C1CC2CCC1C2(C)C
internal case175	MVA/MEP	CC1(C)[C@H]2CC[C@]1(C)C(=O)C2
internal case176	MVA/MEP	CC1(C)[C@H]2CC[C@]1(C)[C@H](O)C2
internal case177	MVA/MEP	CC12CCC(C1)C(C)(C)C2=O
internal case178	MVA/MEP	C/C(=C\CC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
internal case179	MVA/MEP	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC[C@H](C)CCCC(C)C
internal case180	MVA/MEP	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
internal case181	MVA/MEP	C/C(=C\CO)CC[C@]1(C)[C@@H](C)CC=C2[C@H]1CCCC2(C)C
internal case182	MVA/MEP	C=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](O)C3=C(C)C[C@H](O)[C@@H](C[C@H]12)C3(C)C
internal case183	MVA/MEP	C=C1[C@@H](OC(C)=O)CC[C@@]2(C)CCC3=C(C)CC[C@@H](C[C@H]12)C3(C)C
internal case184	MVA/MEP	C=C1[C@@H](O)CC[C@@]2(C)CCC3=C(C)[C@@H](O)C[C@@H](C[C@H]12)C3(C)C
internal case185	MVA/MEP	C=C1[C@@H](O)CC[C@@]2(C)CCC3=C(C)CC[C@@H](C[C@H]12)C3(C)C
internal case186	MVA/MEP	CC1(C)C(=O)O[C@@H](O)[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@]1(C)OC13
internal case187	MVA/MEP	CC1=C[C@@]23CC[C@@H]4C(C)(C)C[C@@H](O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3
internal case188	MVA/MEP	C[C@@]12CCC[C@@](C)(C(=O)O)C1CC[C@]13C=C(C(=O)O)[C@H](CCC21)C3
internal case189	MVA/MEP	CC1(C)CCCC2(C)C1CCC13C=C(C(=O)O)C(CCC12)C3
internal case190	MVA/MEP	CC1=C[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3
internal case191	MVA/MEP	C=CC1=CC[C@@H]2[C@H](CCC3C(C)(C)[C@H](O)CC[C@]32C)[C@@H]1C
internal case192	MVA/MEP	C=CC1=C[C@@H](O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)CCC[C@@]23C)[C@@H]1C
internal case193	MVA/MEP	C=CC1=CC[C@@H]2[C@H](CC[C@@H]3C(C)(C)CCC[C@@]23C)[C@@H]1C
internal case194	MVA/MEP	C=C[C@@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@]2(O)CC1
internal case195	MVA/MEP	C=C[C@@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@@H]2CC1
internal case196	MVA/MEP	C=C[C@@]1(C)C=C2CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]2CC1
internal case197	MVA/MEP	C=C1[C@@H](O)CC[C@@H]2[C@]1(C)CC[C@@H]1C[C@@](C)(C(O)CO)CC[C@@]21C
internal case198	MVA/MEP	C=C[C@@]1(C)CC[C@@]2(C)[C@@H]3CCCC(=C)[C@@]3(C)CC[C@@H]2C1
internal case199	MVA/MEP	C/C1=C\[C@H](O)CC(C)(O)/C=C/[C@H](C(C)C)CC/C(C)=C/CC1
internal case200	MVA/MEP	C/C1=C\[C@H](O)C[C@](C)(O)/C=C/[C@H](C(C)C)CC/C(C)=C/CC1
internal case201	MVA/MEP	CC(C)[C@H]1CC[C@]2(C)C[C@H]3[C@@H]([C@H](O)C[C@H]3CO)[C@@](C)(O)C/C=C/12
internal case202	MVA/MEP	CC(C)[C@H]1CC[C@]2(C)C[C@H]3[C@@H]([C@H](O)C[C@H]3C)[C@@](C)(O)C/C=C/12
internal case203	MVA/MEP	CC(C)=CCC/C(C)=C/CC/C(=C/CC/C(C)=C/CO)CO
internal case204	MVA/MEP	CC1=C2C[C@@]3(C)CCC(C(C)C)=C3CC(O)[C@H](C)[C@@H]2CC1
internal case205	MVA/MEP	COC(=O)[C@H]1CCC2=C(C)C(=O)C[C@H]3[C@@H]4C(C)(C)CC[C@]4(C)C[C@]213
internal case206	MVA/MEP	C=C/C=C(\C)CC/C=C(\C)CCC=C(C)C
internal case207	MVA/MEP	CC(C)[C@@H]1CC[C@@]2(C)C[C@H]3[C@@H](CO)C[C@H](O)[C@@H]3[C@](C)(O)C/C=C/12
internal case208	MVA/MEP	CC(C)[C@@H]1CC[C@@]2(C)C[C@H]3[C@@H](C)C[C@H](O)[C@@H]3[C@](C)(O)C/C=C/12
internal case209	MVA/MEP	C=CC1(C)CC[C@@]2(O1)[C@H](C)CC[C@H]1C(C)(C)CCC[C@@]12C
internal case210	Complex	COc1ccc(/C=C/C(=O)c2c(OC)cc(O)c(CC=C(C)C)c2O)cc1
internal case211	Complex	COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(O)cc1
internal case212	Cinnamic/Shikimic acid	O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
internal case213	Cinnamic/Shikimic acid	O=C(CC(=O)c1c(O)cc(O)cc1O)c1ccc(O)cc1
internal case214	Cinnamic/Shikimic acid	O=C1CC(O)(c2ccc(O)cc2)Oc2cc(O)cc(O)c21
internal case215	Cinnamic/Shikimic acid	C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O
internal case216	Cinnamic/Shikimic acid	CC(C)=CCc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O
internal case217	Cinnamic/Shikimic acid	CC(C)=CCc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O
internal case218	Cinnamic/Shikimic acid	Oc1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1
internal case219	Cinnamic/Shikimic acid	OC1=C(c2ccc(O)cc2)Oc2cc(O)cc(O)c2[C@@H]1O
internal case220	Cinnamic/Shikimic acid	Oc1ccc([C@H]2Oc3cc(O)cc(O)c3[C@H](O)[C@@H]2O)cc1
internal case221	Cinnamic/Shikimic acid	O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@H]1O
internal case222	Cinnamic/Shikimic acid	OC[C@H]1O[C@@H](Oc2cc(O)cc3[o+]c(-c4ccc(O)cc4)ccc23)[C@H](O)[C@@H](O)[C@@H]1O
internal case223	Cinnamic/Shikimic acid	Oc1ccc(-c2ccc3c(O)cc(O)cc3[o+]2)cc1
internal case224	Cinnamic/Shikimic acid	Oc1ccc([C@@H]2CC(O)c3c(O)cc(O)cc3O2)cc1
internal case225	Cinnamic/Shikimic acid	COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O
internal case226	Cinnamic/Shikimic acid	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
internal case227	Cinnamic/Shikimic acid	C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
internal case228	Cinnamic/Shikimic acid	O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21
internal case229	Cinnamic/Shikimic acid	COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1
internal case230	Cinnamic/Shikimic acid	O=C1/C(=C/c2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O)c21
internal case231	Cinnamic/Shikimic acid	O=C1/C(=C/Oc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)Oc2cc(O)ccc21
internal case232	Cinnamic/Shikimic acid	O=C1c2ccc(O)cc2OC1C1OC12C=CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C2
internal case233	Cinnamic/Shikimic acid	O=C1/C(=C/c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)Oc2cc(O)ccc21
internal case234	Cinnamic/Shikimic acid	O=C1c2ccc(O)cc2OC1C(O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
internal case235	Cinnamic/Shikimic acid	O=C1c2ccc(O)cc2OC1C(OO)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
internal case236	Cinnamic/Shikimic acid	O=C1/C(=C/Oc2ccc(O)cc2)Oc2cc(O)ccc21
internal case237	Cinnamic/Shikimic acid	O=C1C=CC2(C=C1)OC2C1Oc2cc(O)ccc2C1=O
internal case238	Cinnamic/Shikimic acid	O=C1/C(=C/c2ccc(O)cc2)Oc2cc(O)ccc21
internal case239	Cinnamic/Shikimic acid	O=C1c2ccc(O)cc2OC1C(O)c1ccc(O)cc1
internal case240	MVA/MEP	C=C(C)C(C)CC/C(C)=C\CC/C(C)=C/CC/C=C(/C)CC/C=C(\C)CCC(C)C(=C)C
internal case241	MVA/MEP	CC1CC(C)(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](C(C)(C)O)[C@@H]5CC[C@]43C)[C@@]2(C)C1
internal case242	MVA/MEP	CC(CCC1O[C@@H](O)[C@H](O)[C@@H]1O)C1CC[C@@]2(C)C1CC[C@]1(C)C2CCC2[C@@]3(C)CCCC(C)(C)C3CC[C@]21C
internal case243	MVA/MEP	CC(C)=CCC/C(C)=C/CC[C@@](C)(O)[C@@H]1CC[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]12C
internal case244	MVA/MEP	CC1(C)C2CC[C@]3(C)C(CC=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O
internal case245	MVA/MEP	CC1(C)C2CC[C@]3(C)C(CC=C4C5C[C@@](C)(CO)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O
internal case246	MVA/MEP	CC1(C)CC2C3=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)C1
internal case247	MVA/MEP	CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C2C1
internal case248	MVA/MEP	CC1(C)CC[C@]2(C)CC[C@]3(C)C(=C[C@@H](O)C4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C2C1
internal case249	MVA/MEP	CC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
internal case250	MVA/MEP	CC1(C)CC[C@]2(C)CC[C@]3(C)[C@@]4(O[C@@H]4C[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
internal case251	MVA/MEP	CC1(C)CC[C@]2(C)CC[C@]3(C)C(=C[C@@H](O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
internal case252	MVA/MEP	CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C
internal case253	MVA/MEP	CC(C)=CCCC(C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C[C@]12C
internal case254	MVA/MEP	CC(C)=CCCC(C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C
internal case255	MVA/MEP	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@]1(C)[C@H](CCC=O)/C(=C(/C)CO)CC[C@H]1C
internal case256	MVA/MEP	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@]1(C)[C@H](CCC=O)C(=C(C)C)CC[C@H]1C
internal case257	MVA/MEP	C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
internal case258	MVA/MEP	C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CO)CC[C@H]1C
internal case259	MVA/MEP	CC1(C)CC[C@]2(C)CC[C@]3(C)C4=CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1
internal case260	MVA/MEP	CC1(C)CC[C@]2(C)CC=C3[C@@](C)(CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@@H]2C1
internal case261	MVA/MEP	C[C@H]1C(=O)CC[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@@]21C
internal case262	MVA/MEP	CC1(C)CC[C@]2(C)CC[C@]3(C)C(=C2C1)CC[C@@H]1[C@@]2(C)CC[C@H](O)C(C)(C)[C@@H]2CC[C@]13C
internal case263	MVA/MEP	CC1(C)CC[C@]2(C)CC[C@]3(C)C4=C(CC[C@@]3(C)[C@@H]2C1)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC4
internal case264	MVA/MEP	CC(C)=CCC/C(C)=C/C=C\[C@@H](C)[C@@]1(C)CCC2=C1[C@@H](O)C[C@H]1C(C)(C)[C@@H](O)CC[C@]21C
internal case265	MVA/MEP	CC(C)=CCC/C(C)=C/CC[C@@H](C)[C@@]1(C)CCC2=C1[C@@H](O)C[C@H]1C(C)(C)[C@@H](O)CC[C@]21C
internal case266	MVA/MEP	CC(C)=CCC/C(C)=C/CC[C@@H](C)[C@@]1(C)CCC2=C1CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C
internal case267	MVA/MEP	CC(C)CCC[C@@H](C)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3
internal case268	MVA/MEP	CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C
internal case269	MVA/MEP	C=C(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C
internal case270	MVA/MEP	C=C(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C
internal case271	MVA/MEP	CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C
internal case272	MVA/MEP	CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C
internal case273	MVA/MEP	CC(C)=CCC[C@]1(C)CC[C@]2(C)[C@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@@]2(C)C1
internal case274	MVA/MEP	CC(C)=CCC[C@@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3
internal case275	MVA/MEP	CC(C)=CCC[C@@H](C)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
internal case276	MVA/MEP	CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C
internal case277	MVA/MEP	CC(C)=CCC/C(C)=C1/CC[C@@]2(C)[C@H]1CC[C@@H]1[C@]2(C)CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C
internal case278	MVA/MEP	CC(C)=CCC/C(C)=C/CC[C@H](C)[C@@]1(C)CCC2=C1CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C
internal case279	MVA/MEP	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC[C@@H]1C(C)=CC[C@H](O)C1(C)C
internal case280	MVA/MEP	CC(C)(O)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
internal case281	MVA/MEP	CC(C)=CCC[C@]1(C)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CCC(=O)[C@@H]4C)[C@]3(C)CC[C@@]2(C)C1
internal case282	MVA/MEP	C=C1CC[C@H](O)C(C)(C)[C@@H]1CC/C(C)=C/CCC1=C(C)CC[C@@]2(C)CCC(C)(C)C[C@@H]12
internal case283	MVA/MEP	CC(C)=CCC[C@]1(C)CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H]5CC[C@]4(O5)[C@]3(C)CC[C@@]2(C)C1
internal case284	MVA/MEP	CC1=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CCC1=C(C)CC[C@@]2(C)CC[C@@H](C)[C@H](C)[C@@H]12
internal case285	MVA/MEP	CC1=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CCC1=C(C)CC[C@@]2(C)CCC(C)(C)C[C@@H]12
internal case286	MVA/MEP	CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C
internal case287	Cinnamic/Shikimic acid	O=C(O)/C=C\c1ccc(O)cc1O
internal case288	Other	C=C1Oc2cccc(C(=O)O)c2NC1=O
internal case289	Other	C=C(Oc1cccc(C(=O)O)c1N)C(=O)O
internal case290	Other	N[C@@H]1C(=O)CC=C[C@H]1C(=O)O
internal case291	Other	N[C@H]1C(C(=O)O)=CC=C[C@@H]1O
internal case292	Other	Oc1cc(Cl)c(Cl)cc1Cl
internal case293	Other	O=C(O)CNCC(=O)O
internal case294	AA-MA	C/C=C/C(=O)/C1=C/C(=C2/C=CCCN2)SC[C@H](NC(C)=O)C(=O)O1
internal case295	AA-MA	C/C=C/C=C/C=C/[C@@H](O)/C=C\CCN
internal case296	AA-MA	C/C=C/C=C/C=C/[C@@H](O)C/C=C/CN
internal case297	AA-MA	CC[C@H]1CCC[C@H](O)[C@@H](C)C(=O)/C=C/[C@@H]2[C@@H](C=C[C@@H]3C[C@@H](O)C[C@@H]23)/C=C/C(=O)O1
internal case298	AA-MA	CC[C@H]1CCC[C@H](O)[C@@H](C)C(=O)/C=C/C=C\C[C@H](O)C/C=C/C=C/C=C/C(=O)O1
internal case299	AA-MA	CC[C@H]1CCC[C@H](O)[C@@H](C)C(=O)C/C=C/[C@H](O)C[C@H](O)C/C=C/C=C/C=C/C(=O)O1
internal case300	AA-MA	Cc1cc(O)cc2oc(CC(=O)CC(=O)O)cc(=O)c12
internal case301	AA-MA	COc1cc(-c2c(C)cc(O)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)oc(=O)c1
internal case302	AA-MA	Cc1c(C(=O)O)c(O)cc2cc3cc4cc(O)cc(O)c4c(O)c3c(O)c12
internal case303	AA-MA	CC(=O)c1c(CC(=O)CC(=O)O)cc2cc3cc(O)cc(O)c3c(O)c2c1O
internal case304	AA-MA	CC(=O)CC(=O)c1c(CC(=O)CC(=O)CC(=O)O)cc2cc(O)cc(O)c2c1O
internal case305	AA-MA	Cc1cc(O)cc2c1C(=O)CC(O)(Cc1cc(O)cc(=O)o1)O2
internal case306	AA-MA	Cc1cc(O)c2c(c1)Cc1cccc(O)c1C2=O
internal case307	AA-MA	Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
internal case308	AA-MA	O=C1c2c(O)cccc2[C@@H](C2OC(CO)C(O)C(O)C2O)c2cc(CO)cc(O)c21
internal case309	AA-MA	CC1(O)CC(=O)c2c(Cc3cc(O)cc(=O)o3)cc(O)cc2O1
internal case310	AA-MA	CC[C@H]1CCC[C@H](O)[C@@H](C)[C@H](O)C/C=C/[C@H](O)C[C@H](O)C/C=C/C=C/C=C/C(=O)O1
internal case311	AA-MA	Cc1cc(=O)c2c(O)cc(O)cc2o1
internal case312	AA-MA	Cc1cc(O)cc(O)c1C(=O)Cc1cc(O)cc(=O)o1
internal case313	AA-MA	Cc1cc(O)cc(O)c1-c1cc(O)cc(=O)o1
internal case314	AA-MA	C=CC/C=C\C/C=C\CCCCCCCc1cc(OC)cc(O)c1O
internal case315	AA-MA	C=CC/C=C\C/C=C\CCCCCCCc1cc(OC)cc(OC)c1O
internal case316	AA-MA	C=CC/C=C\C/C=C\CCCCCCCC1=C(O)C(=O)C=C(OC)C1=O
internal case317	AA-MA	CC(=O)C1=C(CC(=O)CC(=O)O)Cc2cccc(O)c2C1=O
internal case318	AA-MA	CC(=O)C1=C(C[C@H](O)CC(=O)O)Cc2cccc(O)c2C1=O
internal case319	AA-MA	CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)O
internal case320	AA-MA	C[C@]1(O)CC(=O)[C@@H]2c3cc4cccc(O)c4c(O)c3C(=O)C[C@]2(O)C1
internal case321	AA-MA	C[C@H]1O[C@@H](c2ccc3cc4c(c(O)c3c2O)C(=O)C[C@]2(O)C[C@@](C)(O)CC(=O)C42)C[C@@H](O)[C@@H]1O
internal case322	AA-MA	CC1=CC(=O)[C@@H]2c3cc4cccc(O)c4c(O)c3C(=O)C[C@]2(O)C1
internal case323	AA-MA	Cc1cc(O)c2c3c(=O)c4cccc(O)c4c(=O)c=3c(=O)c2c1
internal case324	AA-MA	CC(=O)c1c(/C=C(/O)CC(=O)O)cc2cc3cc(O)cc(O)c3c(O)c2c1O
internal case325	AA-MA	Cc1c(C(=O)O)c(O)cc2cc3c(c(O)c12)C(=O)c1c(O)cc(O)cc1C3
internal case326	AA-MA	Cc1c(C(=O)O)c(O)cc2cc3c(c(O)c12)C(=O)c1c(O)cc(O)cc1C3=O
internal case327	AA-MA	COC(=O)c1c(O)cc2cc3c(c(O)c2c1C)C(=O)c1c(O)cc(O)cc1C3=O
internal case328	AA-MA	COc1cc(O)c2c(c1)C(=O)c1cc3cc(O)c(C(=O)O)c(C)c3c(O)c1C2=O
internal case329	AA-MA	Cc1cc(O)cc2cc3c(c(O)c12)C(=O)c1c(O)cc(O)cc1C3=O
internal case330	AA-MA	Cc1cc(O)cc2cc3c(c(O)c12)C(=O)c1c(O)cc(O)cc1C3
internal case331	Cinnamic/Shikimic acid	CC(C)=CCc1c(O)cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c1O
internal case332	Cinnamic/Shikimic acid	O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
internal case333	Cinnamic/Shikimic acid	O=C1c2c(O)cc(O)cc2OC(O)C1c1ccc(O)cc1
internal case334	Cinnamic/Shikimic acid	COc1ccc([C@@H]2C(=O)c3c(O)cc(O)cc3O[C@H]2O)cc1
internal case335	Cinnamic/Shikimic acid	COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1
internal case336	Cinnamic/Shikimic acid	COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O
internal case337	Cinnamic/Shikimic acid	CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3)coc12
internal case338	Cinnamic/Shikimic acid	CC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)ccc1O
internal case339	Cinnamic/Shikimic acid	CC(C)=CCc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O
internal case340	Cinnamic/Shikimic acid	O=c1c(-c2ccc(O)cc2O)coc2cc(O)cc(O)c12
internal case341	Cinnamic/Shikimic acid	O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
internal case342	Cinnamic/Shikimic acid	O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)ccc21
internal case343	Cinnamic/Shikimic acid	O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)ccc21
internal case344	Cinnamic/Shikimic acid	O=C1c2ccc(O)cc2O[C@@H](O)[C@@H]1c1ccc(O)cc1
internal case345	Cinnamic/Shikimic acid	COc1ccc([C@@H]2C(=O)c3ccc(O)cc3O[C@H]2O)cc1
internal case346	Cinnamic/Shikimic acid	COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1
internal case347	Cinnamic/Shikimic acid	COc1ccc(-c2coc3cc(O)ccc3c2=O)c(O)c1
internal case348	Cinnamic/Shikimic acid	COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1O
internal case349	Cinnamic/Shikimic acid	COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1
internal case350	AA-MA	O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12
internal case351	Cinnamic/Shikimic acid	O=C1CC(O)(c2ccc(O)cc2)Oc2cc(O)ccc21
internal case352	Cinnamic/Shikimic acid	O=C(/C=C(\O)c1ccc(O)cc1)c1ccc(O)cc1O
internal case353	Cinnamic/Shikimic acid	COc1cc(O)ccc1C(=O)/C=C(\O)c1ccc(O)cc1
internal case354	Cinnamic/Shikimic acid	COc1cc(O)ccc1/C=C/C(=O)c1ccc(O)cc1
internal case355	Cinnamic/Shikimic acid	O=C1CC(c2ccc(O)cc2)Oc2cc(O)c(O)cc21
internal case356	Cinnamic/Shikimic acid	O=C1c2cc(O)c(O)cc2OC(O)C1c1ccc(O)cc1
internal case357	Cinnamic/Shikimic acid	O=c1c(-c2ccc(O)cc2)coc2cc(O)c(O)cc12
internal case358	Cinnamic/Shikimic acid	COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O
internal case359	Cinnamic/Shikimic acid	O=c1cc(-c2ccc(O)cc2)oc2cc(O)ccc12
internal case360	Cinnamic/Shikimic acid	COc1ccc(C2COc3cc(O)cc(O)c3C2=O)cc1
internal case361	Cinnamic/Shikimic acid	COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)c(O)c1
internal case362	Cinnamic/Shikimic acid	COc1ccc(C2=COc3cc(O)cc(O)c3C2O)cc1
internal case363	Cinnamic/Shikimic acid	COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1
internal case364	Cinnamic/Shikimic acid	COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1O
internal case365	Cinnamic/Shikimic acid	COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1
internal case366	Cinnamic/Shikimic acid	COc1ccc(-c2cc(=O)c3c(O)c(O)c(OC)cc3o2)cc1
internal case367	Cinnamic/Shikimic acid	COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1OC
internal case368	Cinnamic/Shikimic acid	COc1ccc(-c2cc(=O)c3c(O)cc(OC)cc3o2)cc1
