COFORMER.1	COFORMER.2	OUTPUT	SOURCE	Smiles.1.	Smiles.2.	AM1_dipole.1.	AM1_dipole.2.	AM1_E.1.	AM1_E.2.	AM1_Eele.1.	AM1_Eele.2.	AM1_HF.1.	AM1_HF.2.	AM1_HOMO.1.	AM1_HOMO.2.	AM1_IP.1.	AM1_IP.2.	AM1_LUMO.1.	AM1_LUMO.2.	apol.1.	apol.2.	ASA.1.	ASA.2.	ASA_H.1.	ASA_H.2.	ast_fraglike.1.	ast_fraglike.2.	ast_fraglike_ext.1.	ast_fraglike_ext.2.	ast_violation.1.	ast_violation.2.	ast_violation_ext.1.	ast_violation_ext.2.	a_acc.1.	a_acc.2.	a_aro.1.	a_aro.2.	a_count.1.	a_count.2.	a_don.1.	a_don.2.	a_donacc.1.	a_donacc.2.	a_heavy.1.	a_heavy.2.	a_hyd.1.	a_hyd.2.	a_IC.1.	a_IC.2.	a_ICM.1.	a_ICM.2.	a_nC.1.	a_nC.2.	a_nCl.1.	a_nCl.2.	a_nF.2.	a_nH.1.	a_nH.2.	a_nI.2.	a_nN.1.	a_nN.2.	a_nO.1.	a_nO.2.	a_nP.2.	a_nS.1.	a_nS.2.	balabanJ.1.	balabanJ.2.	BCUT_PEOE_0.1.	BCUT_PEOE_0.2.	BCUT_PEOE_1.1.	BCUT_PEOE_1.2.	BCUT_PEOE_2.1.	BCUT_PEOE_2.2.	BCUT_PEOE_3.1.	BCUT_PEOE_3.2.	BCUT_SLOGP_0.1.	BCUT_SLOGP_0.2.	BCUT_SLOGP_1.1.	BCUT_SLOGP_1.2.	BCUT_SLOGP_2.1.	BCUT_SLOGP_2.2.	BCUT_SLOGP_3.1.	BCUT_SLOGP_3.2.	BCUT_SMR_0.1.	BCUT_SMR_0.2.	BCUT_SMR_1.1.	BCUT_SMR_1.2.	BCUT_SMR_2.1.	BCUT_SMR_2.2.	BCUT_SMR_3.1.	BCUT_SMR_3.2.	bpol.1.	bpol.2.	b_1rotN.1.	b_1rotN.2.	b_1rotR.1.	b_1rotR.2.	b_ar.1.	b_ar.2.	b_count.1.	b_count.2.	b_double.1.	b_double.2.	b_heavy.1.	b_heavy.2.	b_max1len.1.	b_max1len.2.	b_rotN.1.	b_rotN.2.	b_rotR.1.	b_rotR.2.	b_single.1.	b_single.2.	b_triple.1.	b_triple.2.	chi0.1.	chi0.2.	chi0v.1.	chi0v.2.	chi0v_C.1.	chi0v_C.2.	chi0_C.1.	chi0_C.2.	chi1.1.	chi1.2.	chi1v.1.	chi1v.2.	chi1v_C.1.	chi1v_C.2.	chi1_C.1.	chi1_C.2.	chiral.1.	chiral.2.	chiral_u.1.	chiral_u.2.	dens.1.	dens.2.	density.1.	density.2.	diameter.1.	diameter.2.	E.1.	E.2.	E_ang.1.	E_ang.2.	E_ele.1.	E_ele.2.	E_nb.1.	E_nb.2.	E_oop.1.	E_oop.2.	E_rele.1.	E_rele.2.	E_rnb.1.	E_rnb.2.	E_rsol.1.	E_rsol.2.	E_rvdw.1.	E_rvdw.2.	E_sol.1.	E_sol.2.	E_str.1.	E_str.2.	E_strain.1.	E_strain.2.	E_tor.1.	E_tor.2.	E_vdw.1.	E_vdw.2.	GCUT_PEOE_0.1.	GCUT_PEOE_0.2.	GCUT_PEOE_1.1.	GCUT_PEOE_1.2.	GCUT_PEOE_2.1.	GCUT_PEOE_2.2.	GCUT_PEOE_3.1.	GCUT_PEOE_3.2.	GCUT_SLOGP_0.1.	GCUT_SLOGP_0.2.	GCUT_SLOGP_1.1.	GCUT_SLOGP_1.2.	GCUT_SLOGP_2.1.	GCUT_SLOGP_2.2.	GCUT_SLOGP_3.1.	GCUT_SLOGP_3.2.	GCUT_SMR_0.1.	GCUT_SMR_0.2.	GCUT_SMR_1.1.	GCUT_SMR_1.2.	GCUT_SMR_2.1.	GCUT_SMR_2.2.	GCUT_SMR_3.1.	GCUT_SMR_3.2.	glob.1.	glob.2.	h_ema.1.	h_ema.2.	h_emd.1.	h_emd.2.	h_emd_C.1.	h_emd_C.2.	h_logD.1.	h_logD.2.	h_logP.1.	h_logP.2.	h_logS.1.	h_logS.2.	h_log_dbo.1.	h_log_dbo.2.	h_log_pbo.1.	h_log_pbo.2.	h_mr.1.	h_mr.2.	h_pavgQ.1.	h_pavgQ.2.	h_pKa.1.	h_pKa.2.	h_pKb.1.	h_pKb.2.	h_pstates.1.	h_pstates.2.	h_pstrain.1.	h_pstrain.2.	Kier1.1.	Kier1.2.	Kier2.1.	Kier2.2.	Kier3.1.	Kier3.2.	KierA1.1.	KierA1.2.	KierA2.1.	KierA2.2.	KierA3.1.	KierA3.2.	KierFlex.1.	KierFlex.2.	lip_acc.1.	lip_acc.2.	lip_don.1.	lip_don.2.	lip_violation.1.	lip_violation.2.	logP.o.w..1.	logP.o.w..2.	logS.1.	logS.2.	MNDO_dipole.1.	MNDO_dipole.2.	MNDO_E.1.	MNDO_E.2.	MNDO_Eele.1.	MNDO_Eele.2.	MNDO_HF.1.	MNDO_HF.2.	MNDO_HOMO.1.	MNDO_HOMO.2.	MNDO_IP.1.	MNDO_IP.2.	MNDO_LUMO.1.	MNDO_LUMO.2.	mr.1.	mr.2.	mutagenic.2.	npr1.1.	npr1.2.	npr2.1.	npr2.2.	opr_brigid.1.	opr_brigid.2.	opr_nring.1.	opr_nring.2.	opr_nrot.1.	opr_nrot.2.	opr_violation.1.	opr_violation.2.	PEOE_PC..1.	PEOE_PC..2.	PEOE_PC..1..1	PEOE_PC..2..1	PEOE_RPC..1.	PEOE_RPC..2.	PEOE_RPC..1..1	PEOE_RPC..2..1	PEOE_VSA.0.1.	PEOE_VSA.0.2.	PEOE_VSA.1.1.	PEOE_VSA.1.2.	PEOE_VSA.2.1.	PEOE_VSA.2.2.	PEOE_VSA.3.1.	PEOE_VSA.3.2.	PEOE_VSA.4.1.	PEOE_VSA.4.2.	PEOE_VSA.5.1.	PEOE_VSA.5.2.	PEOE_VSA.6.1.	PEOE_VSA.6.2.	PEOE_VSA.0.1..1	PEOE_VSA.0.2..1	PEOE_VSA.1.1..1	PEOE_VSA.1.2..1	PEOE_VSA.2.2..1	PEOE_VSA.3.1..1	PEOE_VSA.3.2..1	PEOE_VSA.4.1..1	PEOE_VSA.4.2..1	PEOE_VSA.5.1..1	PEOE_VSA.5.2..1	PEOE_VSA.6.1..1	PEOE_VSA.6.2..1	PEOE_VSA_FHYD.1.	PEOE_VSA_FHYD.2.	PEOE_VSA_FNEG.1.	PEOE_VSA_FNEG.2.	PEOE_VSA_FPNEG.1.	PEOE_VSA_FPNEG.2.	PEOE_VSA_FPOL.1.	PEOE_VSA_FPOL.2.	PEOE_VSA_FPOS.1.	PEOE_VSA_FPOS.2.	PEOE_VSA_FPPOS.1.	PEOE_VSA_FPPOS.2.	PEOE_VSA_HYD.1.	PEOE_VSA_HYD.2.	PEOE_VSA_NEG.1.	PEOE_VSA_NEG.2.	PEOE_VSA_PNEG.1.	PEOE_VSA_PNEG.2.	PEOE_VSA_POL.1.	PEOE_VSA_POL.2.	PEOE_VSA_POS.1.	PEOE_VSA_POS.2.	PEOE_VSA_PPOS.1.	PEOE_VSA_PPOS.2.	petitjean.1.	petitjean.2.	petitjeanSC.1.	petitjeanSC.2.	PM3_dipole.1.	PM3_dipole.2.	PM3_E.1.	PM3_E.2.	PM3_Eele.1.	PM3_Eele.2.	PM3_HF.1.	PM3_HF.2.	PM3_HOMO.1.	PM3_HOMO.2.	PM3_IP.1.	PM3_IP.2.	PM3_LUMO.1.	PM3_LUMO.2.	pmi.1.	pmi.2.	pmi1.1.	pmi1.2.	pmi2.1.	pmi2.2.	pmi3.1.	pmi3.2.	pmiX.1.	pmiX.2.	pmiY.1.	pmiY.2.	pmiZ.1.	pmiZ.2.	Q_VSA_HYD.1.	Q_VSA_HYD.2.	Q_VSA_POS.1.	Q_VSA_POS.2.	radius.1.	radius.2.	reactive.1.	reactive.2.	rgyr.1.	rgyr.2.	rings.1.	rings.2.	rsynth.1.	rsynth.2.	SlogP.1.	SlogP.2.	SlogP_VSA0.1.	SlogP_VSA0.2.	SlogP_VSA1.1.	SlogP_VSA1.2.	SlogP_VSA2.1.	SlogP_VSA2.2.	SlogP_VSA3.1.	SlogP_VSA3.2.	SlogP_VSA4.1.	SlogP_VSA4.2.	SlogP_VSA5.1.	SlogP_VSA5.2.	SlogP_VSA6.1.	SlogP_VSA6.2.	SlogP_VSA7.1.	SlogP_VSA7.2.	SlogP_VSA8.1.	SlogP_VSA8.2.	SlogP_VSA9.1.	SlogP_VSA9.2.	SMR.1.	SMR.2.	SMR_VSA0.1.	SMR_VSA0.2.	SMR_VSA1.1.	SMR_VSA1.2.	SMR_VSA2.1.	SMR_VSA2.2.	SMR_VSA3.1.	SMR_VSA3.2.	SMR_VSA4.1.	SMR_VSA4.2.	SMR_VSA5.1.	SMR_VSA5.2.	SMR_VSA6.1.	SMR_VSA6.2.	SMR_VSA7.1.	SMR_VSA7.2.	std_dim1.1.	std_dim1.2.	std_dim2.1.	std_dim2.2.	std_dim3.1.	std_dim3.2.	TPSA.1.	TPSA.2.	VAdjEq.1.	VAdjEq.2.	VAdjMa.1.	VAdjMa.2.	VDistEq.1.	VDistEq.2.	VDistMa.1.	VDistMa.2.	vdw_area.1.	vdw_area.2.	vdw_vol.1.	vdw_vol.2.	vol.1.	vol.2.	VSA.1.	VSA.2.	vsa_acc.1.	vsa_acc.2.	vsa_don.1.	vsa_don.2.	vsa_hyd.1.	vsa_hyd.2.	vsa_other.1.	vsa_other.2.	vsa_pol.1.	vsa_pol.2.	vsurf_A.1.	vsurf_A.2.	vsurf_CP.1.	vsurf_CP.2.	vsurf_CW1.1.	vsurf_CW1.2.	vsurf_CW2.1.	vsurf_CW2.2.	vsurf_CW3.1.	vsurf_CW3.2.	vsurf_CW4.1.	vsurf_CW4.2.	vsurf_CW5.1.	vsurf_CW5.2.	vsurf_CW6.1.	vsurf_CW6.2.	vsurf_CW7.1.	vsurf_CW7.2.	vsurf_CW8.1.	vsurf_CW8.2.	vsurf_D1.1.	vsurf_D1.2.	vsurf_D2.1.	vsurf_D2.2.	vsurf_D3.1.	vsurf_D3.2.	vsurf_D4.1.	vsurf_D4.2.	vsurf_D5.1.	vsurf_D5.2.	vsurf_D6.1.	vsurf_D6.2.	vsurf_D7.1.	vsurf_D7.2.	vsurf_D8.1.	vsurf_D8.2.	vsurf_DD12.1.	vsurf_DD12.2.	vsurf_DD13.1.	vsurf_DD13.2.	vsurf_DD23.1.	vsurf_DD23.2.	vsurf_DW12.1.	vsurf_DW12.2.	vsurf_DW13.1.	vsurf_DW13.2.	vsurf_DW23.1.	vsurf_DW23.2.	vsurf_EDmin1.1.	vsurf_EDmin1.2.	vsurf_EDmin2.1.	vsurf_EDmin2.2.	vsurf_EDmin3.1.	vsurf_EDmin3.2.	vsurf_EWmin1.1.	vsurf_EWmin1.2.	vsurf_EWmin2.1.	vsurf_EWmin2.2.	vsurf_EWmin3.1.	vsurf_EWmin3.2.	vsurf_G.1.	vsurf_G.2.	vsurf_HB1.1.	vsurf_HB1.2.	vsurf_HB2.1.	vsurf_HB2.2.	vsurf_HB3.1.	vsurf_HB3.2.	vsurf_HB4.1.	vsurf_HB4.2.	vsurf_HB5.1.	vsurf_HB5.2.	vsurf_HB6.1.	vsurf_HB6.2.	vsurf_HB7.1.	vsurf_HB7.2.	vsurf_HB8.1.	vsurf_HB8.2.	vsurf_HL1.1.	vsurf_HL1.2.	vsurf_HL2.1.	vsurf_HL2.2.	vsurf_ID1.1.	vsurf_ID1.2.	vsurf_ID2.1.	vsurf_ID2.2.	vsurf_ID3.1.	vsurf_ID3.2.	vsurf_ID4.1.	vsurf_ID4.2.	vsurf_ID5.1.	vsurf_ID5.2.	vsurf_ID6.1.	vsurf_ID6.2.	vsurf_ID7.1.	vsurf_ID7.2.	vsurf_ID8.1.	vsurf_ID8.2.	vsurf_IW1.1.	vsurf_IW1.2.	vsurf_IW2.1.	vsurf_IW2.2.	vsurf_IW3.1.	vsurf_IW3.2.	vsurf_IW4.1.	vsurf_IW4.2.	vsurf_IW5.1.	vsurf_IW5.2.	vsurf_IW6.1.	vsurf_IW6.2.	vsurf_IW7.1.	vsurf_IW7.2.	vsurf_IW8.1.	vsurf_IW8.2.	vsurf_R.1.	vsurf_R.2.	vsurf_S.1.	vsurf_S.2.	vsurf_V.1.	vsurf_V.2.	vsurf_W1.1.	vsurf_W1.2.	vsurf_W2.1.	vsurf_W2.2.	vsurf_W3.1.	vsurf_W3.2.	vsurf_W4.1.	vsurf_W4.2.	vsurf_W5.1.	vsurf_W5.2.	vsurf_W6.1.	vsurf_W6.2.	vsurf_W7.1.	vsurf_W7.2.	vsurf_W8.1.	vsurf_W8.2.	vsurf_Wp1.1.	vsurf_Wp1.2.	vsurf_Wp2.1.	vsurf_Wp2.2.	vsurf_Wp3.1.	vsurf_Wp3.2.	vsurf_Wp4.1.	vsurf_Wp4.2.	vsurf_Wp5.1.	vsurf_Wp5.2.	vsurf_Wp6.1.	vsurf_Wp6.2.	vsurf_Wp7.1.	vsurf_Wp8.1.	Weight.1.	Weight.2.	weinerPath.1.	weinerPath.2.	weinerPol.1.	weinerPol.2.	zagreb.1.	zagreb.2.
Nicotinamide	2-nitrobenzoic acid	Yes	OP	O=C(N)c1cnccc1	O=[N+]([O-])c1c(C(=O)O)cccc1	4.8440557	6.3540125	-36547.211	-56506.293	-151481.92	-253935.31	-5.6299901	-56.293678	-10.21356	-10.89665	10.21356	10.89665	-0.53390002	-1.31308	17.562757	19.961966	287.13	315.18402	287.13	315.18402	1	1	1	1	0	0	0	0	2	2	6	6	15	17	1	2	3	4	9	12	5	7	25.583809	30.225744	1.7055873	1.7779849	6	7	0	0	0	6	5	0	2	1	1	4	0	0	0	2.2906082	2.5854459	-2.1589699	-2.1301708	-0.62381202	-0.58933073	0.68211764	0.65857124	2.1664906	2.2703171	-2.4583852	-2.1223109	-0.56439537	-0.50704771	0.71842331	0.7210108	2.1893809	2.3255181	-1.8447622	-1.8805166	-0.46526816	-0.43030608	0.83030713	0.7895571	2.4712925	2.5042048	8.1772423	7.6800351	1	2	0.11111111	0.16666667	6	6	15	17	1	2	9	12	2	1	1	2	0.11111111	0.16666667	8	9	0	0	6.6902347	9.1378279	4.7422132	5.9285731	3.309401	3.809401	3.9831276	4.5604777	4.3045306	5.6258979	2.5032139	3.0938363	1.4940169	2.0773504	2.1498299	2.9831634	0	0	0	0	1.0438205	1.2310865	0.76294214	0.89415747	5	5	2.1806922	20.702192	1.8031515	7.2294078	-15.657108	-14.847375	-10.385981	-1.4736782	3.56E-14	0.000189208	0	0	5.67E+13	1.69E+12	-0.86210203	-4.4527168	5.67E+13	1.69E+12	-16.605875	-14.593345	5.5696397	3.2006845	5.1829023	18.743385	5.193882	11.745589	5.2711272	13.373696	-0.81681919	-0.72897232	-0.40731949	-0.46389544	0.11174672	0.12072768	1.91699	2.0788631	-1.3703494	-0.85474324	-0.32095507	-0.31031492	0.17140639	0.18724751	1.9537442	2.1476982	-0.42865223	-0.49113667	-0.21854979	-0.21994182	0.22733672	0.23353656	2.2028608	2.3203974	0	0.030673778	3.9407897	5.0317793	6.7967381	5.4978933	2.1418805	2.5286608	0.27291435	1.2734691	0.2737259	1.5423065	-1.0169427	-2.0915129	0	0	4.265945	5.4038501	3.4637413	4.1094437	0.001891031	-0.99922603	14	3.8890491	9.7224798	14	1.0138421	1.0063382	0.001128433	4.2709265	7.1111112	10.083333	3.2396693	4.296875	2	2.4930749	4.2856274	6.7430162	1.8080455	2.7548637	1.0337174	1.5457405	0.86095661	1.5480075	3	5	2	1	0	0	-0.384	1.516	-0.37886	-2.14451	4.6365943	5.8332024	-36619.691	-56673.402	-151000.75	-252318.98	-3.0801301	-48.662449	-10.03063	-10.63893	10.03063	10.63893	-0.69957	-1.2446899	3.4348791	3.9593544	1	0.23988311	0.50363976	0.76011688	0.56691289	6	6	1	1	1	2	0	0	0.98551351	1.2613411	-0.98551351	-1.2613411	0.25465542	0.23611037	0.37119555	0.25950474	33.491833	12.254904	19.270084	21.089579	0	2.2085397	17.238026	0	0	10.324173	12.949531	21.408051	0	0	24.509808	12.254904	0	24.509808	0	0	0	0	0	19.249496	47.497971	6.6511192	7.7675405	0.70868194	0.4539279	0.37800288	0.57766032	0.19421594	0.34689355	0.29131806	0.54607213	0.62199712	0.42233968	0.097102135	0.19917855	94.50975	72.317734	50.410423	92.03022	25.900616	55.265511	38.850147	86.997734	82.949471	67.285248	12.949531	31.732224	0.40000001	0.40000001	0.66666669	0.66666669	4.7397022	6.0714993	-32771.039	-51663.715	-145999.69	-246172.5	-6.7729001	-68.8899	-9.90623	-10.9046	9.90623	10.9046	-0.71257001	-1.28169	542.41687	852.42932	130.11665	414.6886	412.30026	466.78662	542.41687	823.38336	197.73007	384.44003	344.68683	436.20477	0	31.784515	133.35989	159.31546	133.35989	159.31546	3	3	0	1	2.1074669	2.2584734	1	1	0.55555558	0	0.1805	1.293	32.897186	0	22.044313	14.83108	0	0	0	76.320236	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	2.7567475	3.27549	4.0055699	23.862217	30.947832	16.78553	0	0	76.320236	3.185575	3.185575	32.897186	2.7567475	69.71508	70.572739	5.2587838	7.7454643	0	0	2.0420659	1.9347379	1.3025495	1.6330873	0	0.33884865	55.98	83.120003	0.7642045	0.65002245	4.1699252	4.5849624	2.1498685	2.2819316	6.0047355	6.8899331	133.35989	159.31546	160.07373	186.90221	117	135.75	140.42427	162.56578	19.249496	0	17.742489	0	74.424538	76.170105	12.949531	48.639549	36.991985	27.133842	3.612499	4.733634	0.12377411	0.14361867	3.1890612	2.9683447	2.6258137	2.4274874	1.7104517	1.6398383	0.82549554	0.84196991	0.39533731	0.32915705	0.1482152	0.073528334	0.046091057	0.003252617	0.008380407	0	355.625	418.5	204	226.25	144.875	163.375	123.125	132.375	105.625	111.625	83.875	85.75	55.125	47.625	32.75	24.125	0.5	7.0887237	0.5	6.8738637	0.70710677	0.70710677	0.5	0.5	0.5	0.70710677	0.70710677	0.5	-2.1149278	-2.2728889	-2.1048591	-2.2499936	-2.0799923	-2.2314031	-6.5161648	-5.4909844	-6.3657374	-5.2129159	-6.2265058	-4.9392242	1.1464545	1.1661441	201.25	191.625	234.25	283	169.375	231.875	66.875	91.5	29.25	28.25	9.5	7	3.125	0.25	0.75	0	0.24158758	0.17750573	0.082233503	0.052880075	1.2038836	1.4815019	1.099201	1.5059248	1.2631916	1.6592076	1.4756734	2.1005094	1.5990992	2.3891401	1.5005269	2.4459577	0.68904907	1.637305	0.50602162	0.90588033	0.5398705	0.45692596	1.2330121	1.4336166	1.7755965	2.0111544	2.220608	2.5311062	2.3615866	3.0805688	2.9910653	4.1225567	4.9012961	4.9418616	5.0911222	0	1.2177508	1.2744392	252.72003	291.3046	307.75	371.25	743.75	769.375	462.375	482.625	235	260	86.25	95.375	35	29	10.125	7	3.125	0.25	0.75	0	542.5	577.75	228.125	199.625	65.625	28.125	19.375	3.875	5.75	0.75	0.625	0	0	0	122.127	167.12	88	188	9	16	40	56
Nicotinamide	3-nitrobenzoic acid	No	OP	O=C(N)c1cnccc1	O=[N+]([O-])c1cc(C(=O)O)ccc1	4.8440557	3.3179007	-36547.211	-56512.535	-151481.92	-246337.03	-5.6299901	-62.5326	-10.21356	-10.97054	10.21356	10.97054	-0.53390002	-1.46244	17.562757	19.961966	287.13	319.88965	287.13	319.88965	1	1	1	1	0	0	0	0	2	2	6	6	15	17	1	2	3	4	9	12	5	7	25.583809	30.225744	1.7055873	1.7779849	6	7	0	0	0	6	5	0	2	1	1	4	0	0	0	2.2906082	2.4419808	-2.1589699	-2.1325345	-0.62381202	-0.60297489	0.68211764	0.66774911	2.1664906	2.246711	-2.4583852	-2.1157587	-0.56439537	-0.52026588	0.71842331	0.73094034	2.1893809	2.3240469	-1.8447622	-1.8773893	-0.46526816	-0.44095275	0.83030713	0.80073094	2.4712925	2.4975996	8.1772423	7.6800351	1	2	0.11111111	0.16666667	6	6	15	17	1	2	9	12	2	1	1	2	0.11111111	0.16666667	8	9	0	0	6.6902347	9.1378279	4.7422132	5.9285731	3.309401	3.809401	3.9831276	4.5604777	4.3045306	5.6090608	2.5032139	3.0878534	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0438205	1.2276951	0.76294214	0.89415747	5	6	2.1806922	30.820707	1.8031515	7.124001	-15.657108	2.9053838	-10.385981	12.996028	3.56E-14	-1.11E-14	0	0	5.67E+13	5.45E+11	-0.86210203	-3.4078498	5.67E+13	5.45E+11	-16.605875	-12.262068	5.5696397	3.0656977	5.1829023	13.737476	5.193882	7.6349802	5.2711272	10.090644	-0.81681919	-0.71262687	-0.40731949	-0.46935239	0.11174672	0.14153688	1.91699	2.0649443	-1.3703494	-0.85437024	-0.32095507	-0.35036027	0.17140639	0.19577299	1.9537442	2.1428103	-0.42865223	-0.49121353	-0.21854979	-0.22698547	0.22733672	0.23925696	2.2028608	2.3130014	0	0	3.9407897	5.1219287	6.7967381	5.8744531	2.1418805	2.9842839	0.27291435	1.1375784	0.2737259	1.4041466	-1.0169427	-2.000941	0	0	4.265945	5.3978744	3.4637413	4.1086416	0.001891031	-0.99786597	14	4.3301258	9.7224798	14	1.0138421	1.0153724	0.001128433	3.6662633	7.1111112	10.083333	3.2396693	4.296875	2	2.7777777	4.2856274	6.7430162	1.8080455	2.7548637	1.0337174	1.7222602	0.86095661	1.5480075	3	5	2	1	0	0	-0.384	1.5549999	-0.37886	-2.14451	4.6365943	4.4463406	-36619.691	-56674.18	-151000.75	-244828.23	-3.0801301	-49.441441	-10.03063	-10.68432	10.03063	10.68432	-0.69957	-1.50894	3.4348791	3.955616	1	0.23988311	0.24543263	0.76011688	0.75456738	6	6	1	1	1	2	0	0	0.98551351	1.2066463	-0.98551351	-1.2066463	0.25465542	0.2415372	0.37119555	0.27140298	33.491833	24.509808	19.270084	23.298119	0	0	17.238026	0	0	10.324173	12.949531	21.408051	0	0	24.509808	12.254904	0	12.254904	0	0	0	0	0	19.249496	47.497971	6.6511192	7.7675405	0.70868194	0.4539279	0.37800288	0.50073808	0.19421594	0.34689355	0.29131806	0.54607213	0.62199712	0.49926195	0.097102135	0.19917855	94.50975	72.317734	50.410423	79.775314	25.900616	55.265511	38.850147	86.997734	82.949471	79.540146	12.949531	31.732224	0.40000001	0.5	0.66666669	1	4.7397022	3.3706806	-32771.039	-51668.234	-145999.69	-239102.72	-6.7729001	-73.060822	-9.90623	-10.94373	9.90623	10.94373	-0.71257001	-1.4852	542.41687	1093.5754	130.11665	268.39908	412.30026	825.17633	542.41687	1093.5754	197.73007	271.76022	344.68683	821.81525	0	0	133.35989	159.31546	133.35989	159.31546	3	3	0	1	2.1074669	2.5580566	1	1	0.55555558	0.75	0.1805	1.293	32.897186	0	22.044313	14.83108	0	0	0	76.320236	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	2.7567475	3.27549	4.0055699	23.862217	30.947832	16.78553	0	0	76.320236	3.185575	3.185575	32.897186	2.7567475	69.71508	70.572739	5.2587838	7.7454643	0	0	2.0420659	2.1152375	1.3025495	1.5793339	0	0	55.98	83.120003	0.7642045	0.65002245	4.1699252	4.5849624	2.1498685	2.4735358	6.0047355	6.8644905	133.35989	159.31546	160.07373	186.90221	117	136.125	140.42427	163.06297	19.249496	0	17.742489	0	74.424538	76.170105	12.949531	48.639549	36.991985	27.133842	3.612499	3.2753377	0.12377411	0.15226351	3.1890612	3.0238528	2.6258137	2.639766	1.7104517	1.9439275	0.82549554	0.7341072	0.39533731	0.31604984	0.1482152	0.10906146	0.046091057	0.020932784	0.008380407	0	355.625	460.25	204	262.625	144.875	185	123.125	146.25	105.625	118.5	83.875	93.625	55.125	66.875	32.75	44.75	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.5	0.5	0.5	1	0.70710677	0.5	-2.1149278	-2.3460646	-2.1048591	-2.3408315	-2.0799923	-2.3273988	-6.5161648	-5.8162389	-6.3657374	-5.7057824	-6.2265058	-5.6180167	1.1464545	1.1805353	201.25	219	234.25	314.375	169.375	246.375	66.875	82.875	29.25	28.75	9.5	10	3.125	1.875	0.75	0	0.24158758	0.15945946	0.082233503	0.068376072	1.2038836	0.70992792	1.099201	0.65453178	1.2631916	0.68254882	1.4756734	0.78135705	1.5990992	0.88077247	1.5005269	0.78107303	0.68904907	0.51429343	0.50602162	0.61047041	0.5398705	0.27809304	1.2330121	0.56661576	1.7755965	0.93701535	2.220608	1.9095407	2.3615866	2.6019382	2.9910653	3.4157531	4.9012961	3.7768512	5.0911222	0	1.2177508	1.2615823	252.72003	296.15588	307.75	373.625	743.75	822.75	462.375	529.125	235	276.5	86.25	86.75	35	29.5	10.125	10	3.125	1.875	0.75	0	542.5	603.75	228.125	214.75	65.625	30.125	19.375	3.875	5.75	0.75	0.625	0	0	0	122.127	167.12	88	197	9	15	40	56
Nicotinamide	4-nitrobenzoic acid	Yes	OP	O=C(N)c1cnccc1	O=[N+]([O-])c1ccc(C(=O)O)cc1	4.8440557	3.4239056	-36547.211	-56511.996	-151481.92	-244269.45	-5.6299901	-61.994289	-10.21356	-10.89753	10.21356	10.89753	-0.53390002	-1.73095	17.562757	19.961966	287.13	321.18588	287.13	321.18588	1	1	1	1	0	0	0	0	2	2	6	6	15	17	1	2	3	4	9	12	5	7	25.583809	30.225744	1.7055873	1.7779849	6	7	0	0	0	6	5	0	2	1	1	4	0	0	0	2.2906082	2.3313606	-2.1589699	-2.1332881	-0.62381202	-0.61680239	0.68211764	0.68517178	2.1664906	2.2399044	-2.4583852	-2.1139612	-0.56439537	-0.52472401	0.71842331	0.75765908	2.1893809	2.3236077	-1.8447622	-1.8764277	-0.46526816	-0.4641057	0.83030713	0.82216877	2.4712925	2.4956498	8.1772423	7.6800351	1	2	0.11111111	0.16666667	6	6	15	17	1	2	9	12	2	1	1	2	0.11111111	0.16666667	8	9	0	0	6.6902347	9.1378279	4.7422132	5.9285731	3.309401	3.809401	3.9831276	4.5604777	4.3045306	5.6090608	2.5032139	3.0878534	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0438205	1.2154181	0.76294214	0.89415747	5	7	2.1806922	36.625065	1.8031515	7.1043973	-15.657108	9.0390482	-10.385981	19.180468	3.56E-14	-2.77E-14	0	0	5.67E+13	1.97E+12	-0.86210203	-4.0104113	5.67E+13	1.97E+12	-16.605875	-12.274323	5.5696397	3.1228781	5.1829023	13.744118	5.193882	7.2173209	5.2711272	10.14142	-0.81681919	-0.69639415	-0.40731949	-0.46420157	0.11174672	0.13456658	1.91699	2.0592437	-1.3703494	-0.85413015	-0.32095507	-0.32735738	0.17140639	0.19468829	1.9537442	2.1402073	-0.42865223	-0.49112451	-0.21854979	-0.23003867	0.22733672	0.24034032	2.2028608	2.3093266	0	0	3.9407897	5.1395617	6.7967381	5.9470911	2.1418805	3.0759397	0.27291435	1.1095557	0.2737259	1.3800148	-1.0169427	-1.9843236	0	0	4.265945	5.401701	3.4637413	4.1091552	0.001891031	-0.99738365	14	4.4188299	9.7224798	14	1.0138421	1.0183356	0.001128433	3.5447857	7.1111112	10.083333	3.2396693	4.296875	2	2.7777777	4.2856274	6.7430162	1.8080455	2.7548637	1.0337174	1.7222602	0.86095661	1.5480075	3	5	2	1	0	0	-0.384	1.518	-0.37886	-2.14451	4.6365943	3.910464	-36619.691	-56675.496	-151000.75	-242876.14	-3.0801301	-50.748821	-10.03063	-10.61972	10.03063	10.61972	-0.69957	-1.43768	3.4348791	3.955616	1	0.23988311	0.13843702	0.76011688	0.86156297	6	6	1	1	1	2	0	0	0.98551351	1.1885309	-0.98551351	-1.1885309	0.25465542	0.24504295	0.37119555	0.27554139	33.491833	26.718348	19.270084	21.089579	0	0	17.238026	0	0	10.324173	12.949531	21.408051	0	0	24.509808	24.509808	0	0	0	0	0	0	0	19.249496	47.497971	6.6511192	7.7675405	0.70868194	0.4539279	0.37800288	0.50073808	0.19421594	0.34689355	0.29131806	0.54607213	0.62199712	0.49926195	0.097102135	0.19917855	94.50975	72.317734	50.410423	79.775314	25.900616	55.265511	38.850147	86.997734	82.949471	79.540146	12.949531	31.732224	0.40000001	0.42857143	0.66666669	0.75	4.7397022	3.7504435	-32771.039	-51667.707	-145999.69	-236947.09	-6.7729001	-72.882149	-9.90623	-10.89008	9.90623	10.89008	-0.71257001	-1.69427	542.41687	1226.1533	130.11665	169.74501	412.30026	1056.4083	542.41687	1226.1533	197.73007	351.8157	344.68683	874.33759	0	0	133.35989	159.31546	133.35989	159.31546	3	4	0	0	2.1074669	2.708683	1	1	0.55555558	0	0.1805	1.293	32.897186	0	22.044313	14.83108	0	0	0	76.320236	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	2.7567475	3.27549	4.0055699	23.862217	30.947832	16.78553	0	0	76.320236	3.185575	3.185575	32.897186	2.7567475	69.71508	70.572739	5.2587838	7.7454643	0	0	2.0420659	2.3501408	1.3025495	1.33769	0	0	55.98	83.120003	0.7642045	0.65002245	4.1699252	4.5849624	2.1498685	2.6133058	6.0047355	6.8320513	133.35989	159.31546	160.07373	186.90221	117	137.5	140.42427	162.22215	19.249496	0	17.742489	0	74.424538	76.170105	12.949531	48.639549	36.991985	27.133842	3.612499	2.8021433	0.12377411	0.17614825	3.1890612	3.0802639	2.6258137	2.7987235	1.7104517	2.2440007	0.82549554	0.69288176	0.39533731	0.25789443	0.1482152	0.047577064	0.046091057	0.005552572	0.008380407	0	355.625	448.5	204	259.125	144.875	182.75	123.125	138	105.625	103.375	83.875	81.375	55.125	62.375	32.75	46.625	0.5	0.5	0.5	0.5	0.70710677	1	0.5	1	0.5	1.118034	0.70710677	0.5	-2.1149278	-2.3162749	-2.1048591	-2.3135495	-2.0799923	-2.3052547	-6.5161648	-5.3163619	-6.3657374	-5.2465367	-6.2265058	-5.1376472	1.1464545	1.1819232	201.25	232.875	234.25	346.875	169.375	270.875	66.875	72.125	29.25	22.5	9.5	3.375	3.125	0.625	0.75	0	0.24158758	0.12859097	0.082233503	0.025362318	1.2038836	0.52892375	1.099201	0.50073993	1.2631916	0.42470616	1.4756734	0.30174422	1.5990992	0.28244919	1.5005269	0.24912761	0.68904907	0.41721895	0.50602162	0.64258498	0.5398705	0.1815457	1.2330121	0.15522556	1.7755965	0.24244481	2.220608	1.3889649	2.3615866	2.397295	2.9910653	4.231811	4.9012961	6.3769078	5.0911222	0	1.2177508	1.2547381	252.72003	293.98566	307.75	368.875	743.75	843.625	462.375	569.875	235	295.5	86.25	76	35	23.5	10.125	3.5	3.125	0.625	0.75	0	542.5	610.75	228.125	223	65.625	24.625	19.375	3.875	5.75	1	0.625	0.125	0	0	122.127	167.12	88	206	9	15	40	56
Nicotinamide	2-hydroxybenzoic acid	Yes	OP	O=C(N)c1cnccc1	O=C(O)c1c(O)cccc1	4.8440557	2.2092648	-36547.211	-44749.195	-151481.92	-188477.86	-5.6299901	-113.93039	-10.21356	-9.4849396	10.21356	9.4849396	-0.53390002	-0.57546002	17.562757	18.726757	287.13	297.78552	287.13	297.78552	1	1	1	1	0	0	0	0	2	3	6	6	15	16	1	3	3	6	9	10	5	6	25.583809	24.083853	1.7055873	1.5052408	6	7	0	0	0	6	6	0	2	0	1	3	0	0	0	2.2906082	2.4522195	-2.1589699	-2.1709793	-0.62381202	-0.62934113	0.68211764	0.68945879	2.1664906	2.1936312	-2.4583852	-2.1012006	-0.56439537	-0.55085629	0.71842331	0.7430222	2.1893809	2.3323722	-1.8447622	-1.8643987	-0.46526816	-0.4516463	0.83030713	0.82462782	2.4712925	2.4917603	8.1772423	7.517242	1	1	0.11111111	0.1	6	6	15	16	1	1	9	10	2	1	1	1	0.11111111	0.1	8	9	0	0	6.6902347	7.5604777	4.7422132	5.1120768	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.7152143	2.5032139	2.728688	1.4940169	2.0773504	2.1498299	2.9831634	0	0	0	0	1.0438205	1.1161374	0.76294214	0.80527097	5	5	2.1806922	9.8512259	1.8031515	5.6355033	-15.657108	-14.146286	-10.385981	-8.6827421	3.56E-14	9.16E-07	0	0	5.67E+13	2.94E+10	-0.86210203	-2.8619123	5.67E+13	2.94E+10	-16.605875	-11.879991	5.5696397	3.4456532	5.1829023	17.286829	5.193882	9.4528112	5.2711272	5.4635439	-0.81681919	-0.75821775	-0.40731949	-0.48944166	0.11174672	0.15040919	1.91699	1.9886007	-1.3703494	-0.85426527	-0.32095507	-0.35058248	0.17140639	0.1821873	1.9537442	2.1185956	-0.42865223	-0.42783704	-0.21854979	-0.23844305	0.22733672	0.25775439	2.2028608	2.2727766	0	0.017509794	3.9407897	3.0430934	6.7967381	6.6146646	2.1418805	1.6588919	0.27291435	0.64015943	0.2737259	0.90837193	-1.0169427	-1.2585945	0	0	4.265945	4.4170513	3.4637413	3.6347482	0.001891031	-1.0069259	14	4.9767804	9.7224798	14	1.0138421	1.1925596	0.001128433	2.792654	7.1111112	8.1000004	3.2396693	3.4082839	2	1.9911112	4.2856274	5.5951948	1.8080455	2.2441437	1.0337174	1.2599444	0.86095661	1.2556422	3	3	2	2	0	0	-0.384	1.273	-0.37886	-0.99233001	4.6365943	1.5429585	-36619.691	-44891.316	-151000.75	-187387.88	-3.0801301	-114.00329	-10.03063	-9.2571297	10.03063	9.2571297	-0.69957	-0.34658	3.4348791	3.5745182	0	0.23988311	0.34659702	0.76011688	0.69053531	6	6	1	1	1	1	0	0	0.98551351	1.1435173	-0.98551351	-1.1435173	0.25465542	0.25686762	0.37119555	0.31399009	33.491833	0	19.270084	27.728603	0	0	17.238026	0	0	20.648346	12.949531	14.708499	0	0	24.509808	24.509808	0	24.509808	0	0	0	0	0	19.249496	13.566921	6.6511192	15.535081	0.70868194	0.54351544	0.37800288	0.55324155	0.19421594	0.20609452	0.29131806	0.45648456	0.62199712	0.44675845	0.097102135	0.25039005	94.50975	76.748222	50.410423	78.12162	25.900616	29.102001	38.850147	64.458847	82.949471	63.085449	12.949531	35.356846	0.40000001	0.40000001	0.66666669	0.66666669	4.7397022	2.0402913	-32771.039	-41581.129	-145999.69	-184630.39	-6.7729001	-112.35474	-9.90623	-9.3831501	9.90623	9.3831501	-0.71257001	-0.57612002	542.41687	630.51788	130.11665	214.55222	412.30026	427.45859	542.41687	619.02496	197.73007	249.78767	344.68683	367.12866	0	13.601581	133.35989	141.20706	133.35989	141.20706	3	3	0	0	2.1074669	2.1365707	1	1	0.55555558	0.69999999	0.1805	1.0904	32.897186	25.385227	22.044313	7.7454643	0	0	0	25.385227	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	5.2434282	3.27549	3.5066099	23.862217	23.862217	16.78553	25.385227	0	25.385227	3.185575	8.4290028	32.897186	0	69.71508	70.572739	5.2587838	7.7454643	0	0	2.0420659	1.9955703	1.3025495	1.4570894	0	0.264063	55.98	57.529999	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.1508632	6.0047355	6.3392239	133.35989	141.20706	160.07373	171.52238	117	123.75	140.42427	146.84282	19.249496	0	17.742489	0	74.424538	73.901039	12.949531	14.708499	36.991985	40.700764	3.612499	4.1316624	0.12377411	0.12891091	3.1890612	3.0399685	2.6258137	2.3863378	1.7104517	1.3811328	0.82549554	0.76460892	0.39533731	0.37496516	0.1482152	0.10444269	0.046091057	0.003713427	0.008380407	0	355.625	369.625	204	202.75	144.875	151.75	123.125	131.625	105.625	114	83.875	93.375	55.125	50.625	32.75	21	0.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.1149278	-2.1349969	-2.1048591	-2.1030979	-2.0799923	-2.0548558	-6.5161648	-5.5056005	-6.3657374	-5.1245027	-6.2265058	-5.0873437	1.1464545	1.1524351	201.25	216.375	234.25	266	169.375	181.875	66.875	79.125	29.25	29	9.5	7.75	3.125	0.375	0.75	0	0.24158758	0.19686985	0.082233503	0.05887939	1.2038836	1.4700758	1.099201	1.4189216	1.2631916	1.5765135	1.4756734	1.8721858	1.5990992	2.0826175	1.5005269	1.9935706	0.68904907	1.0258491	0.50602162	0.1923407	0.5398705	0.5624491	1.2330121	1.5517383	1.7755965	2.2290576	2.220608	2.5174792	2.3615866	2.5570891	2.9910653	3.3663187	4.9012961	4.9499621	5.0911222	0	1.2177508	1.2391664	252.72003	265.80368	307.75	329.375	743.75	701.75	462.375	412.75	235	210.5	86.25	85.375	35	29.875	10.125	7.75	3.125	0.375	0.75	0	542.5	485.375	228.125	146.75	65.625	28.625	19.375	6.25	5.75	0.875	0.625	0	0	0	122.127	138.12199	88	114	9	12	40	46
Nicotinamide	3-hydroxybenzoic acid	Yes	OP	O=C(N)c1cnccc1	O=C(O)c1cc(O)ccc1	4.8440557	2.8390241	-36547.211	-44746.445	-151481.92	-185038.89	-5.6299901	-111.17833	-10.21356	-9.5076303	10.21356	9.5076303	-0.53390002	-0.58082002	17.562757	18.726757	287.13	299.6662	287.13	299.6662	1	1	1	1	0	0	0	0	2	3	6	6	15	16	1	3	3	6	9	10	5	6	25.583809	24.083853	1.7055873	1.5052408	6	7	0	0	0	6	6	0	2	0	1	3	0	0	0	2.2906082	2.3725212	-2.1589699	-2.1706212	-0.62381202	-0.63017851	0.68211764	0.6902262	2.1664906	2.1850998	-2.4583852	-2.1028779	-0.56439537	-0.55156702	0.71842331	0.75999343	2.1893809	2.3307672	-1.8447622	-1.8625317	-0.46526816	-0.46554083	0.83030713	0.82842892	2.4712925	2.4875474	8.1772423	7.517242	1	1	0.11111111	0.1	6	6	15	16	1	1	9	10	2	1	1	1	0.11111111	0.1	8	9	0	0	6.6902347	7.5604777	4.7422132	5.1120768	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.6983771	2.5032139	2.7227049	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0438205	1.0994786	0.76294214	0.80527097	5	5	2.1806922	2.8016026	1.8031515	5.4474435	-15.657108	-19.48101	-10.385981	-14.115073	3.56E-14	5.48E-15	0	0	5.67E+13	9.16E+09	-0.86210203	-3.4495621	5.67E+13	9.16E+09	-16.605875	-14.33236	5.5696397	3.3937416	5.1829023	11.861645	5.193882	8.075491	5.2711272	5.3659377	-0.81681919	-0.76410663	-0.40731949	-0.49608746	0.11174672	0.1732516	1.91699	1.9832846	-1.3703494	-0.85417759	-0.32095507	-0.40398043	0.17140639	0.19417298	1.9537442	2.1149628	-0.42865223	-0.4296048	-0.21854979	-0.24104726	0.22733672	0.27034467	2.2028608	2.269201	0	0	3.9407897	3.1215293	6.7967381	6.6013584	2.1418805	1.8601425	0.27291435	0.6070686	0.2737259	0.87450016	-1.0169427	-1.2297851	0	0	4.265945	4.4001555	3.4637413	3.6324797	0.001891031	-0.99912733	14	4.6395445	9.7224798	14	1.0138421	1.0527486	0.001128433	3.2449009	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.2856274	5.5951948	1.8080455	2.2441437	1.0337174	1.4463648	0.86095661	1.2556422	3	3	2	2	0	0	-0.384	1.312	-0.37886	-0.99233001	4.6365943	2.723069	-36619.691	-44890.02	-151000.75	-184430.08	-3.0801301	-112.70806	-10.03063	-9.2323599	10.03063	9.2323599	-0.69957	-0.60861999	3.4348791	3.5707798	0	0.23988311	0.26277322	0.76011688	0.73722678	6	6	1	1	1	1	0	0	0.98551351	1.1050156	-0.98551351	-1.1050156	0.25465542	0.26363117	0.37119555	0.32561678	33.491833	2.2085397	19.270084	25.520063	0	0	17.238026	0	0	20.648346	12.949531	14.708499	0	0	24.509808	36.764713	0	12.254904	0	0	0	0	0	19.249496	13.566921	6.6511192	15.535081	0.70868194	0.54351544	0.37800288	0.55324155	0.19421594	0.20609452	0.29131806	0.45648456	0.62199712	0.44675845	0.097102135	0.25039005	94.50975	76.748222	50.410423	78.12162	25.900616	29.102001	38.850147	64.458847	82.949471	63.085449	12.949531	35.356846	0.40000001	0.40000001	0.66666669	0.66666669	4.7397022	2.7731206	-32771.039	-41579.406	-145999.69	-180683.84	-6.7729001	-110.63077	-9.90623	-9.5241804	9.90623	9.5241804	-0.71257001	-0.59915	542.41687	723.80609	130.11665	190.19685	412.30026	533.60925	542.41687	723.80609	197.73007	208.28195	344.68683	515.52417	0	0	133.35989	141.20706	133.35989	141.20706	3	3	0	0	2.1074669	2.2891786	1	1	0.55555558	0	0.1805	1.0904	32.897186	25.385227	22.044313	7.7454643	0	0	0	25.385227	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	5.2434282	3.27549	3.5066099	23.862217	23.862217	16.78553	25.385227	0	25.385227	3.185575	8.4290028	32.897186	0	69.71508	70.572739	5.2587838	7.7454643	0	0	2.0420659	2.1080084	1.3025495	1.4566977	0	0	55.98	57.529999	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.2245147	6.0047355	6.3255587	133.35989	141.20706	160.07373	171.52238	117	125.625	140.42427	149.19888	19.249496	0	17.742489	0	74.424538	73.901039	12.949531	14.708499	36.991985	40.700764	3.612499	3.5663154	0.12377411	0.13785452	3.1890612	3.062412	2.6258137	2.5383334	1.7104517	1.494061	0.82549554	0.70181119	0.39533731	0.34213299	0.1482152	0.10855518	0.046091057	0.005017896	0.008380407	0	355.625	377.75	204	215	144.875	155	123.125	130.5	105.625	110.5	83.875	90.875	55.125	56.125	32.75	29.125	0.5	0.5	0.5	6.5	0.70710677	6.5192022	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.1149278	-2.0596762	-2.1048591	-2.0423212	-2.0799923	-2.0259612	-6.5161648	-5.46488	-6.3657374	-5.2530823	-6.2265058	-5.2429376	1.1464545	1.1661102	201.25	213	234.25	269.25	169.375	182.5	66.875	68.875	29.25	28	9.5	7.875	3.125	0.5	0.75	0	0.24158758	0.1967742	0.082233503	0.062260535	1.2038836	1.049677	1.099201	0.97983366	1.2631916	1.0842074	1.4756734	1.2758275	1.5990992	1.4623747	1.5005269	1.4710184	0.68904907	0.8534463	0.50602162	0.56801653	0.5398705	0.44627661	1.2330121	1.108584	1.7755965	1.7599983	2.220608	2.2664952	2.3615866	2.4883437	2.9910653	3.1609869	4.9012961	5.3158832	5.0911222	0	1.2177508	1.2267995	252.72003	269.90964	307.75	331.125	743.75	721.125	462.375	435.125	235	210.125	86.25	76.5	35	30.5	10.125	8.125	3.125	0.5	0.75	0	542.5	508.125	228.125	165.875	65.625	27.625	19.375	7.625	5.75	2.5	0.625	0.25	0	0	122.127	138.12199	88	117	9	11	40	46
Nicotinamide	4-hydroxybenzoic acid	Yes	OP	O=C(N)c1cnccc1	O=C(O)c1ccc(O)cc1	4.8440557	1.9462641	-36547.211	-44748.18	-151481.92	-184306.38	-5.6299901	-112.91412	-10.21356	-9.60781	10.21356	9.60781	-0.53390002	-0.48146999	17.562757	18.726757	287.13	301.81879	287.13	301.81879	1	1	1	1	0	0	0	0	2	3	6	6	15	16	1	3	3	6	9	10	5	6	25.583809	24.083853	1.7055873	1.5052408	6	7	0	0	0	6	6	0	2	0	1	3	0	0	0	2.2906082	2.3101141	-2.1589699	-2.1704814	-0.62381202	-0.64125836	0.68211764	0.70453465	2.1664906	2.1825616	-2.4583852	-2.103312	-0.56439537	-0.53807992	0.71842331	0.80591482	2.1893809	2.3302937	-1.8447622	-1.8619499	-0.46526816	-0.49986199	0.83030713	0.85431087	2.4712925	2.4863067	8.1772423	7.517242	1	1	0.11111111	0.1	6	6	15	16	1	1	9	10	2	1	1	1	0.11111111	0.1	8	9	0	0	6.6902347	7.5604777	4.7422132	5.1120768	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.6983771	2.5032139	2.7227049	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0438205	1.0983857	0.76294214	0.80527097	5	6	2.1806922	6.2560349	1.8031515	5.5695858	-15.657108	-16.003515	-10.385981	-10.624135	3.56E-14	7.13E-14	0	0	5.67E+13	1.45E+09	-0.86210203	-2.6427453	5.67E+13	1.45E+09	-16.605875	-14.307468	5.5696397	3.3848412	5.1829023	11.998507	5.193882	7.9257431	5.2711272	5.3793807	-0.81681919	-0.76520085	-0.40731949	-0.49077448	0.11174672	0.15806064	1.91699	1.9810377	-1.3703494	-0.85407144	-0.32095507	-0.3547875	0.17140639	0.16445385	1.9537442	2.1131144	-0.42865223	-0.4296844	-0.21854979	-0.23703328	0.22733672	0.25962123	2.2028608	2.2674515	0	0	3.9407897	3.1222901	6.7967381	6.7117357	2.1418805	1.9519131	0.27291435	0.58162862	0.2737259	0.85147381	-1.0169427	-1.2127537	0	0	4.265945	4.4138756	3.4637413	3.6343219	0.001891031	-0.99062496	14	5.2714386	9.7224798	14	1.0138421	1.1828648	0.001128433	2.3891377	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.2856274	5.5951948	1.8080455	2.2441437	1.0337174	1.4463648	0.86095661	1.2556422	3	3	2	2	0	0	-0.384	1.275	-0.37886	-0.99233001	4.6365943	1.9109356	-36619.691	-44891.781	-151000.75	-183665.55	-3.0801301	-114.46594	-10.03063	-9.3487902	10.03063	9.3487902	-0.69957	-0.53271002	3.4348791	3.5707798	0	0.23988311	0.17094104	0.76011688	0.82905895	6	6	1	1	1	1	0	0	0.98551351	1.1020565	-0.98551351	-1.1020565	0.25465542	0.26426756	0.37119555	0.32650965	33.491833	2.2085397	19.270084	25.520063	0	0	17.238026	0	0	20.648346	12.949531	14.708499	0	0	24.509808	49.019615	0	0	0	0	0	0	0	19.249496	13.566921	6.6511192	15.535081	0.70868194	0.54351544	0.37800288	0.55324155	0.19421594	0.20609452	0.29131806	0.45648456	0.62199712	0.44675845	0.097102135	0.25039005	94.50975	76.748222	50.410423	78.12162	25.900616	29.102001	38.850147	64.458847	82.949471	63.085449	12.949531	35.356846	0.40000001	0.5	0.66666669	1	4.7397022	1.9509354	-32771.039	-41580.711	-145999.69	-179973.73	-6.7729001	-111.9367	-9.90623	-9.5935497	9.90623	9.5935497	-0.71257001	-0.49816	542.41687	772.58942	130.11665	132.06725	412.30026	640.52216	542.41687	772.58942	197.73007	231.91406	344.68683	540.67535	0	0	133.35989	141.20706	133.35989	141.20706	3	3	0	0	2.1074669	2.3650644	1	1	0.55555558	0.69999999	0.1805	1.0904	32.897186	25.385227	22.044313	7.7454643	0	0	0	25.385227	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	5.2434282	3.27549	3.5066099	23.862217	23.862217	16.78553	25.385227	0	25.385227	3.185575	8.4290028	32.897186	0	69.71508	70.572739	5.2587838	7.7454643	0	0	2.0420659	2.2261798	1.3025495	1.3198532	0	0	55.98	57.529999	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.3442218	6.0047355	6.3056221	133.35989	141.20706	160.07373	171.52238	117	125.75	140.42427	149.03252	19.249496	0	17.742489	0	74.424538	73.901039	12.949531	14.708499	36.991985	40.700764	3.612499	2.4117165	0.12377411	0.15394704	3.1890612	3.1048694	2.6258137	2.7387249	1.7104517	1.6164911	0.82549554	0.68607146	0.39533731	0.28325644	0.1482152	0.068641849	0.046091057	0.004217042	0.008380407	0	355.625	368.75	204	213.5	144.875	153.625	123.125	125.25	105.625	101.625	83.875	81.25	55.125	55.25	32.75	31	0.5	0.5	0.5	6.5	0.70710677	6.5192022	0.5	1.118034	0.5	1	0.70710677	0.5	-2.1149278	-2.0457997	-2.1048591	-2.0325243	-2.0799923	-2.0230308	-6.5161648	-5.2618818	-6.3657374	-5.1788659	-6.2265058	-5.0612154	1.1464545	1.1655921	201.25	221.625	234.25	297.75	169.375	186	66.875	62.625	29.25	23	9.5	5.125	3.125	0.5	0.75	0	0.24158758	0.15947925	0.082233503	0.041916169	1.2038836	0.52295333	1.099201	0.56555277	1.2631916	0.60903949	1.4756734	0.61203992	1.5990992	0.68574673	1.5005269	0.67236489	0.68904907	0.55517715	0.50602162	0.67586619	0.5398705	0.17141619	1.2330121	0.43332669	1.7755965	0.93094522	2.220608	1.3895357	2.3615866	1.8079216	2.9910653	2.7622209	4.9012961	5.6503105	5.0911222	0	1.2177508	1.2242482	252.72003	268.43005	307.75	328.625	743.75	732.625	462.375	462.625	235	214.125	86.25	70	35	24.5	10.125	5.25	3.125	0.5	0.75	0	542.5	511	228.125	164.875	65.625	28.125	19.375	7.375	5.75	1.5	0.625	0.125	0	0	122.127	138.12199	88	120	9	11	40	46
Nicotinamide	2-fluorobenzoic acid	Yes	OP	O=C(N)c1cnccc1	Fc1c(C(=O)O)cccc1	4.8440557	3.5717735	-36547.211	-48221.813	-151481.92	-191094.77	-5.6299901	-109.65884	-10.21356	-9.9384804	10.21356	9.9384804	-0.53390002	-0.72428	17.562757	17.814964	287.13	292.99442	287.13	292.99442	1	1	1	1	0	0	0	0	2	2	6	6	15	15	1	2	3	4	9	10	5	7	25.583809	25.342234	1.7055873	1.6894822	6	7	0	0	1	6	5	0	2	0	1	2	0	0	0	2.2906082	2.4522195	-2.1589699	-2.1363075	-0.62381202	-0.64855653	0.68211764	0.67737442	2.1664906	2.1923816	-2.4583852	-2.115344	-0.56439537	-0.52190381	0.71842331	0.78134865	2.1893809	2.2570982	-1.8447622	-1.8477132	-0.46526816	-0.46572989	0.83030713	0.83215553	2.4712925	2.4719689	8.1772423	7.6270351	1	1	0.11111111	0.1	6	6	15	15	1	1	9	10	2	1	1	1	0.11111111	0.1	8	8	0	0	6.6902347	7.5604777	4.7422132	5.0428276	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.7152143	2.5032139	2.6940634	1.4940169	2.0773504	2.1498299	2.9831634	0	0	0	0	1.0438205	1.1449479	0.76294214	0.84333068	5	5	2.1806922	9.7888842	1.8031515	5.6225281	-15.657108	-13.546141	-10.385981	-5.9350109	3.56E-14	0.000302362	0	0	5.67E+13	1.16E+12	-0.86210203	-2.1986952	5.67E+13	1.16E+12	-16.605875	-9.9654894	5.5696397	3.0358975	5.1829023	13.035922	5.193882	7.0651665	5.2711272	7.6111298	-0.81681919	-0.73418385	-0.40731949	-0.45513391	0.11174672	0.098670796	1.91699	1.9634243	-1.3703494	-0.85425341	-0.32095507	-0.30614787	0.17140639	0.22882183	1.9537442	2.0450544	-0.42865223	-0.40479973	-0.21854979	-0.22427261	0.22733672	0.21918669	2.2028608	2.2342744	0	4.38E-08	3.9407897	2.5859711	6.7967381	4.9909692	2.1418805	2.0728431	0.27291435	1.258094	0.2737259	1.5438982	-1.0169427	-1.7199037	0	0	4.265945	4.3627906	3.4637413	3.4875305	0.001891031	-0.99850035	14	4.1766448	9.7224798	14	1.0138421	1.0113137	0.001128433	3.8765707	7.1111112	8.1000004	3.2396693	3.4082839	2	1.9911112	4.2856274	5.4760385	1.8080455	2.1897676	1.0337174	1.2263077	0.86095661	1.1991251	3	2	2	1	0	0	-0.384	1.734	-0.37886	-1.64926	4.6365943	3.7041655	-36619.691	-48182.938	-151000.75	-190225.47	-3.0801301	-110.5838	-10.03063	-9.8157701	10.03063	9.8157701	-0.69957	-0.76341999	3.4348791	3.5022712	0	0.23988311	0.35098252	0.76011688	0.64901757	6	6	1	1	1	1	0	0	0.98551351	0.98304206	-0.98551351	-0.98304206	0.25465542	0.29909348	0.37119555	0.33306968	33.491833	0	19.270084	19.270084	0	9.0208454	17.238026	0	0	10.324173	12.949531	14.708499	0	0	24.509808	24.509808	0	24.509808	0	0	0	0	11.908636	19.249496	13.566921	6.6511192	7.7675405	0.70868194	0.5701943	0.37800288	0.60671842	0.19421594	0.24518032	0.29131806	0.4298057	0.62199712	0.39328158	0.097102135	0.18462536	94.50975	77.310547	50.410423	82.262711	25.900616	33.243095	38.850147	58.275768	82.949471	53.323601	12.949531	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	4.7397022	3.5102615	-32771.039	-44598.461	-145999.69	-184929.5	-6.7729001	-106.93041	-9.90623	-10.14955	9.90623	10.14955	-0.71257001	-0.79751003	542.41687	639.79236	130.11665	224.55592	412.30026	415.23648	542.41687	639.79236	197.73007	248.80649	344.68683	388.52008	0	2.4658139	133.35989	135.58632	133.35989	135.58632	3	3	0	0	2.1074669	2.1368809	1	1	0.55555558	0.69999999	0.1805	1.5239	32.897186	0	22.044313	7.7454643	0	9.1210184	0	25.385227	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	14.960114	3.27549	3.3359301	23.862217	23.862217	16.78553	14.960114	0	34.506245	3.185575	3.185575	32.897186	0	69.71508	70.572739	5.2587838	7.7454643	0	0	2.0420659	2.0368905	1.3025495	1.3882616	0	0.000426387	55.98	37.299999	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.1508632	6.0047355	6.3392239	133.35989	135.58632	160.07373	166.14241	117	122.375	140.42427	145.16074	19.249496	0	17.742489	0	74.424538	86.372002	12.949531	14.708499	36.991985	27.133842	3.612499	5.1482549	0.12377411	0.18801424	3.1890612	3.005841	2.6258137	2.3081424	1.7104517	1.4474674	0.82549554	0.71343935	0.39533731	0.24446034	0.1482152	0.061988842	0.046091057	0.00883751	0.008380407	0	355.625	364.125	204	197.875	144.875	147.5	123.125	127.75	105.625	110.625	83.875	87.5	55.125	43.875	32.75	21.75	0.5	0.5	0.5	6.5192022	0.70710677	6.5383482	0.5	1.118034	0.5	0.70710677	0.70710677	0.5	-2.1149278	-2.025424	-2.1048591	-2.0213542	-2.0799923	-2.0208437	-6.5161648	-5.3025527	-6.3657374	-5.250453	-6.2265058	-5.1961884	1.1464545	1.1511935	201.25	192.75	234.25	256.875	169.375	178.25	66.875	66	29.25	19.5	9.5	4.625	3.125	0.75	0.75	0	0.24158758	0.13559322	0.082233503	0.036203522	1.2038836	1.5293995	1.099201	1.4493333	1.2631916	1.6374543	1.4756734	1.9597934	1.5990992	2.1422534	1.5005269	2.0369756	0.68904907	0.94104624	0.50602162	0.77318722	0.5398705	0.54732639	1.2330121	1.6216826	1.7755965	2.2356074	2.220608	2.8066139	2.3615866	3.5671251	2.9910653	4.6777091	4.9012961	5.0500412	5.0911222	0	1.2177508	1.2318112	252.72003	261.80963	307.75	322.5	743.75	662.25	462.375	380.875	235	194.125	86.25	69.625	35	20	10.125	4.625	3.125	0.75	0.75	0	542.5	469.5	228.125	124	65.625	15.875	19.375	3.625	5.75	0.5	0.625	0	0	0	122.127	140.11299	88	114	9	12	40	46
Nicotinamide	3-fluorobenzoic acid	No	OP	O=C(N)c1cnccc1	Fc1cc(C(=O)O)ccc1	4.8440557	2.7588096	-36547.211	-48224.105	-151481.92	-187610.88	-5.6299901	-111.95262	-10.21356	-9.9506302	10.21356	9.9506302	-0.53390002	-0.75435001	17.562757	17.814964	287.13	296.91403	287.13	296.91403	1	1	1	1	0	0	0	0	2	2	6	6	15	15	1	2	3	4	9	10	5	7	25.583809	25.342234	1.7055873	1.6894822	6	7	0	0	1	6	5	0	2	0	1	2	0	0	0	2.2906082	2.3725212	-2.1589699	-2.1381588	-0.62381202	-0.65131921	0.68211764	0.67745996	2.1664906	2.1840715	-2.4583852	-2.1111095	-0.56439537	-0.52545899	0.71842331	0.79445976	2.1893809	2.2575018	-1.8447622	-1.8475949	-0.46526816	-0.4656294	0.83030713	0.83216125	2.4712925	2.4722297	8.1772423	7.6270351	1	1	0.11111111	0.1	6	6	15	15	1	1	9	10	2	1	1	1	0.11111111	0.1	8	8	0	0	6.6902347	7.5604777	4.7422132	5.0428276	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.6983771	2.5032139	2.6880803	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0438205	1.1472917	0.76294214	0.84333068	5	5	2.1806922	7.71557	1.8031515	5.5147858	-15.657108	-14.059291	-10.385981	-8.6335773	3.56E-14	0.000625788	0	0	5.67E+13	7.35E+09	-0.86210203	-2.6109505	5.67E+13	7.35E+09	-16.605875	-8.1731081	5.5696397	2.8957577	5.1829023	10.782965	5.193882	7.9379778	5.2711272	5.4257135	-0.81681919	-0.72163403	-0.40731949	-0.46268457	0.11174672	0.10673767	1.91699	1.9602948	-1.3703494	-0.85412097	-0.32095507	-0.30538699	0.17140639	0.24338162	1.9537442	2.0452645	-0.42865223	-0.40541816	-0.21854979	-0.22428694	0.22733672	0.21918418	2.2028608	2.2343802	0	1.13E-07	3.9407897	2.6463332	6.7967381	5.2190413	2.1418805	2.3515117	0.27291435	1.1821883	0.2737259	1.4543204	-1.0169427	-1.6537409	0	0	4.265945	4.3519249	3.4637413	3.4860716	0.001891031	-0.99716264	14	4.4541459	9.7224798	14	1.0138421	1.0196649	0.001128433	3.4964387	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.2856274	5.4760385	1.8080455	2.1897676	1.0337174	1.4077512	0.86095661	1.1991251	3	2	2	1	0	0	-0.384	1.773	-0.37886	-1.64926	4.6365943	2.5570166	-36619.691	-48185.258	-151000.75	-186910.69	-3.0801301	-112.90647	-10.03063	-9.8275404	10.03063	9.8275404	-0.69957	-0.65065002	3.4348791	3.4985328	0	0.23988311	0.25354403	0.76011688	0.74645615	6	6	1	1	1	1	0	0	0.98551351	0.93940121	-0.98551351	-0.93940121	0.25465542	0.31011641	0.37119555	0.34861428	33.491833	2.2085397	19.270084	17.061544	0	9.0208454	17.238026	0	0	10.324173	12.949531	14.708499	0	0	24.509808	36.764713	0	12.254904	0	0	0	0	11.908636	19.249496	13.566921	6.6511192	7.7675405	0.70868194	0.5701943	0.37800288	0.60671842	0.19421594	0.24518032	0.29131806	0.4298057	0.62199712	0.39328158	0.097102135	0.18462536	94.50975	77.310547	50.410423	82.262711	25.900616	33.243095	38.850147	58.275768	82.949471	53.323601	12.949531	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	4.7397022	2.734513	-32771.039	-44600.344	-145999.69	-181687.03	-6.7729001	-108.81251	-9.90623	-10.16468	9.90623	10.16468	-0.71257001	-0.82251	542.41687	743.23785	130.11665	188.4435	412.30026	554.79443	542.41687	743.23779	197.73007	343.15234	344.68683	398.17014	0	1.9153807	133.35989	135.58632	133.35989	135.58632	3	3	0	0	2.1074669	2.3031631	1	1	0.55555558	0	0.1805	1.5239	32.897186	0	22.044313	7.7454643	0	9.1210184	0	25.385227	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	14.960114	3.27549	3.3359301	23.862217	23.862217	16.78553	14.960114	0	34.506245	3.185575	3.185575	32.897186	0	69.71508	70.572739	5.2587838	7.7454643	0	0	2.0420659	2.0484056	1.3025495	1.3794743	0	0.000688231	55.98	37.299999	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.2245147	6.0047355	6.3255587	133.35989	135.58632	160.07373	166.14241	117	122.125	140.42427	146.39922	19.249496	0	17.742489	0	74.424538	86.372002	12.949531	14.708499	36.991985	27.133842	3.612499	4.8538713	0.12377411	0.17197098	3.1890612	3.0586987	2.6258137	2.540555	1.7104517	1.7358768	0.82549554	0.68097872	0.39533731	0.22886795	0.1482152	0.065369934	0.046091057	0.000932172	0.008380407	0	355.625	337.125	204	185	144.875	133.125	123.125	111.875	105.625	92	83.875	73.5	55.125	41.125	32.75	23.625	0.5	0.5	0.5	6.5	0.70710677	6.5192022	0.5	0.5	0.5	1	0.70710677	1.118034	-2.1149278	-2.0117712	-2.1048591	-2.0055261	-2.0799923	-2.0019245	-6.5161648	-5.2233052	-6.3657374	-4.9830217	-6.2265058	-4.9325185	1.1464545	1.1562792	201.25	221.625	234.25	309.375	169.375	207.75	66.875	63.625	29.25	17.75	9.5	5.125	3.125	0.125	0.75	0	0.24158758	0.14178404	0.082233503	0.046927374	1.2038836	1.2022094	1.099201	1.1247599	1.2631916	1.3050123	1.4756734	1.5460664	1.5990992	1.6596867	1.5005269	1.5717483	0.68904907	0.84843987	0.50602162	0.82332677	0.5398705	0.56060904	1.2330121	1.1239061	1.7755965	1.5259557	2.220608	2.6362422	2.3615866	4.0091686	2.9910653	4.8239865	4.9012961	5.6107435	5.0911222	0	1.2177508	1.2286075	252.72003	263.91666	307.75	324.25	743.75	693	462.375	436.25	235	221.625	86.25	67.625	35	18.875	10.125	5.25	3.125	0.125	0.75	0	542.5	471.375	228.125	126.875	65.625	13.875	19.375	4	5.75	1.125	0.625	0.125	0	0	122.127	140.11299	88	117	9	11	40	46
Nicotinamide	4-fluorobenzoic acid	Yes	OP	O=C(N)c1cnccc1	Fc1ccc(C(=O)O)cc1	4.8440557	1.2798125	-36547.211	-48225.148	-151481.92	-186939	-5.6299901	-112.99735	-10.21356	-10.03742	10.21356	10.03742	-0.53390002	-0.77661997	17.562757	17.814964	287.13	296.60992	287.13	296.60992	1	1	1	1	0	0	0	0	2	2	6	6	15	15	1	2	3	4	9	10	5	7	25.583809	25.342234	1.7055873	1.6894822	6	7	0	0	1	6	5	0	2	0	1	2	0	0	0	2.2906082	2.3101141	-2.1589699	-2.1387479	-0.62381202	-0.64731956	0.68211764	0.68122798	2.1664906	2.1815917	-2.4583852	-2.1100173	-0.56439537	-0.53844631	0.71842331	0.8084963	2.1893809	2.2576365	-1.8447622	-1.8475577	-0.46526816	-0.46555173	0.83030713	0.83218861	2.4712925	2.472306	8.1772423	7.6270351	1	1	0.11111111	0.1	6	6	15	15	1	1	9	10	2	1	1	1	0.11111111	0.1	8	8	0	0	6.6902347	7.5604777	4.7422132	5.0428276	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.6983771	2.5032139	2.6880803	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0438205	1.154381	0.76294214	0.84333068	5	6	2.1806922	13.501907	1.8031515	5.5992026	-15.657108	-8.1875992	-10.385981	-2.7631946	3.56E-14	7.51E-05	0	0	5.67E+13	1.95E+10	-0.86210203	-2.413111	5.67E+13	1.95E+10	-16.605875	-8.1007566	5.5696397	2.9608829	5.1829023	10.824347	5.193882	7.7049408	5.2711272	5.4244051	-0.81681919	-0.70597446	-0.40731949	-0.44709918	0.11174672	0.11224816	1.91699	1.959313	-1.3703494	-0.85415035	-0.32095507	-0.31214628	0.17140639	0.22895479	1.9537442	2.0453751	-0.42865223	-0.40573141	-0.21854979	-0.22442247	0.22733672	0.21901943	2.2028608	2.2344239	0	1.48E-08	3.9407897	2.6693251	6.7967381	5.285675	2.1418805	2.4476423	0.27291435	1.151463	0.2737259	1.4324014	-1.0169427	-1.6386769	0	0	4.265945	4.3606024	3.4637413	3.4872365	0.001891031	-0.9959709	14	4.6069608	9.7224798	14	1.0138421	1.0265855	0.001128433	3.2873797	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.2856274	5.4760385	1.8080455	2.1897676	1.0337174	1.4077512	0.86095661	1.1991251	3	2	2	1	0	0	-0.384	1.7359999	-0.37886	-1.64926	4.6365943	1.2538329	-36619.691	-48184.191	-151000.75	-186299.98	-3.0801301	-111.83905	-10.03063	-9.9239998	10.03063	9.9239998	-0.69957	-0.90851998	3.4348791	3.4985328	0	0.23988311	0.16581666	0.76011688	0.83418334	6	6	1	1	1	1	0	0	0.98551351	0.93617487	-0.98551351	-0.93617487	0.25465542	0.31109351	0.37119555	0.34981659	33.491833	2.2085397	19.270084	17.061544	0	9.0208454	17.238026	0	0	10.324173	12.949531	14.708499	0	0	24.509808	49.019615	0	0	0	0	0	0	11.908636	19.249496	13.566921	6.6511192	7.7675405	0.70868194	0.5701943	0.37800288	0.60671842	0.19421594	0.24518032	0.29131806	0.4298057	0.62199712	0.39328158	0.097102135	0.18462536	94.50975	77.310547	50.410423	82.262711	25.900616	33.243095	38.850147	58.275768	82.949471	53.323601	12.949531	25.032671	0.40000001	0.5	0.66666669	1	4.7397022	1.2300187	-32771.039	-44600.992	-145999.69	-181037.22	-6.7729001	-109.4613	-9.90623	-10.21745	9.90623	10.21745	-0.71257001	-0.82739002	542.41687	793.34906	130.11665	131.55049	412.30026	661.79858	542.41687	793.34906	197.73007	654.57642	344.68683	137.09248	0	1.6801511	133.35989	135.58632	133.35989	135.58632	3	3	0	0	2.1074669	2.3795397	1	1	0.55555558	0.69999999	0.1805	1.5239	32.897186	0	22.044313	7.7454643	0	9.1210184	0	25.385227	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	14.960114	3.27549	3.3359301	23.862217	23.862217	16.78553	14.960114	0	34.506245	3.185575	3.185575	32.897186	0	69.71508	70.572739	5.2587838	7.7454643	0	0	2.0420659	2.062712	1.3025495	1.3615068	0	0.000251138	55.98	37.299999	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.3442218	6.0047355	6.3056221	133.35989	135.58632	160.07373	166.14241	117	121.375	140.42427	146.41153	19.249496	0	17.742489	0	74.424538	86.372002	12.949531	14.708499	36.991985	27.133842	3.612499	4.5199099	0.12377411	0.18479002	3.1890612	3.0801761	2.6258137	2.6882861	1.7104517	1.8111663	0.82549554	0.62099952	0.39533731	0.21466331	0.1482152	0.059320621	0.046091057	0.002844139	0.008380407	0	355.625	333.5	204	187.875	144.875	133.125	123.125	108	105.625	86	83.875	66.25	55.125	42.375	32.75	23.875	0.5	0.5	0.5	6.5	0.70710677	6.5192022	0.5	1.118034	0.5	0.70710677	0.70710677	0.5	-2.1149278	-2.0114191	-2.1048591	-2.0016785	-2.0799923	-1.9963641	-6.5161648	-5.1852365	-6.3657374	-5.075253	-6.2265058	-5.0715823	1.1464545	1.1588001	201.25	226.875	234.25	324.625	169.375	209.125	66.875	54.625	29.25	15.875	9.5	4.375	3.125	0.375	0.75	0	0.24158758	0.12769952	0.082233503	0.041666668	1.2038836	0.1317993	1.099201	0.10576729	1.2631916	0.16802034	1.4756734	0.12198638	1.5990992	0.1343191	1.5005269	0.21387638	0.68904907	0.53024578	0.50602162	0.9152056	0.5398705	0.52898407	1.2330121	0.60130906	1.7755965	0.93889904	2.220608	2.8003414	2.3615866	4.4373584	2.9910653	5.1800461	4.9012961	5.7185602	5.0911222	0	1.2177508	1.2230924	252.72003	263.26709	307.75	322	743.75	701.25	462.375	453.625	235	223	86.25	58.375	35	17	10.125	4.5	3.125	0.375	0.75	0	542.5	474.375	228.125	129	65.625	13.875	19.375	3.75	5.75	1.125	0.625	0.125	0	0	122.127	140.11299	88	120	9	11	40	46
Nicotinamide	2-aminobenzoic acid	Yes	OP	O=C(N)c1cnccc1	O=C(O)c1c(N)cccc1	4.8440557	1.8702676	-36547.211	-42454.48	-151481.92	-185919.45	-5.6299901	-72.664513	-10.21356	-8.6809797	10.21356	8.6809797	-0.53390002	-0.24627	17.562757	19.691551	287.13	305.10773	287.13	305.10773	1	1	1	1	0	0	0	0	2	2	6	6	15	17	1	3	3	5	9	10	5	6	25.583809	28.183899	1.7055873	1.6578765	6	7	0	0	0	6	7	0	2	1	1	2	0	0	0	2.2906082	2.4522195	-2.1589699	-2.2257819	-0.62381202	-0.59424585	0.68211764	0.65435815	2.1664906	2.2051375	-2.4583852	-2.3451076	-0.56439537	-0.50715613	0.71842331	0.72391689	2.1893809	2.3097734	-1.8447622	-1.8886629	-0.46526816	-0.43132955	0.83030713	0.78920317	2.4712925	2.5302718	8.1772423	7.950449	1	1	0.11111111	0.1	6	6	15	17	1	1	9	10	2	2	1	1	0.11111111	0.1	8	10	0	0	6.6902347	7.5604777	4.7422132	5.2422132	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.7152143	2.5032139	2.7937562	1.4940169	2.0773504	2.1498299	2.9831634	0	0	0	0	1.0438205	1.0713906	0.76294214	0.77186263	5	5	2.1806922	11.882461	1.8031515	5.2541871	-15.657108	-12.142561	-10.385981	-7.1354923	3.56E-14	7.66E-05	0	0	5.67E+13	1.76E+12	-0.86210203	-1.5653607	5.67E+13	1.76E+12	-16.605875	-13.181899	5.5696397	4.1367579	5.1829023	15.999376	5.193882	9.6269312	5.2711272	5.0070691	-0.81681919	-0.80815661	-0.40731949	-0.44099873	0.11174672	0.11981144	1.91699	2.0233982	-1.3703494	-1.3344121	-0.32095507	-0.31003183	0.17140639	0.18864295	1.9537442	2.1306241	-0.42865223	-0.40645686	-0.21854979	-0.22021709	0.22733672	0.22727992	2.2028608	2.3249345	0	0.018886067	3.9407897	3.1770711	6.7967381	7.2799649	2.1418805	1.1760571	0.27291435	0.36359277	0.2737259	0.62380129	-1.0169427	-1.1724628	0	0	4.265945	4.4804263	3.4637413	3.7950916	0.001891031	-0.98924792	14	5.0361872	9.7224798	14	1.0138421	1.061231	0.001128433	2.7022099	7.1111112	8.1000004	3.2396693	3.4082839	2	1.9911112	4.2856274	5.2554688	1.8080455	2.0894046	1.0337174	1.1643749	0.86095661	1.09808	3	3	2	3	0	0	-0.384	0.90899998	-0.37886	-1.07516	4.6365943	1.8446927	-36619.691	-42564.742	-151000.75	-184861.63	-3.0801301	-66.260918	-10.03063	-9.1402903	10.03063	9.1402903	-0.69957	-0.21468	3.4348791	3.7460229	0	0.23988311	0.35185105	0.76011688	0.68967968	6	6	1	1	1	1	0	0	0.98551351	1.1003499	-0.98551351	-1.1003499	0.25465542	0.26604795	0.37119555	0.29758841	33.491833	6.6995511	19.270084	19.270084	0	17.238026	17.238026	0	0	10.324173	12.949531	14.708499	0	0	24.509808	24.509808	0	24.509808	0	0	0	0	0	19.249496	13.566921	6.6511192	14.418659	0.70868194	0.63497496	0.37800288	0.53017259	0.19421594	0.19267774	0.29131806	0.36502501	0.62199712	0.46982741	0.097102135	0.17234728	94.50975	92.22728	50.410423	77.005196	25.900616	27.98558	38.850147	53.018253	82.949471	68.240334	12.949531	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	4.7397022	1.567044	-32771.039	-38905.734	-145999.69	-180499.42	-6.7729001	-67.67437	-9.90623	-8.8607302	9.90623	8.8607302	-0.71257001	-0.31031001	542.41687	637.51495	130.11665	219.74718	412.30026	430.73666	542.41687	624.54602	197.73007	270.51535	344.68683	351.68195	0	15.31763	133.35989	145.24553	133.35989	145.24553	3	3	0	0	2.1074669	2.1560869	1	1	0.55555558	0.69999999	0.1805	0.96700001	32.897186	32.897186	22.044313	7.7454643	0	0	0	25.385227	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	2.7567475	3.27549	3.7813699	23.862217	23.862217	16.78553	0	0	25.385227	3.185575	3.185575	32.897186	2.7567475	69.71508	103.46992	5.2587838	7.7454643	0	0	2.0420659	1.9412261	1.3025495	1.6122683	0	0.26677608	55.98	63.32	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.1508632	6.0047355	6.3392239	133.35989	145.24553	160.07373	177.67151	117	128	140.42427	152.8701	19.249496	0	17.742489	17.742489	74.424538	72.142067	12.949531	14.708499	36.991985	44.876331	3.612499	4.5642428	0.12377411	0.1270265	3.1890612	3.0349832	2.6258137	2.4157138	1.7104517	1.4106352	0.82549554	0.73106235	0.39533731	0.38597935	0.1482152	0.11208623	0.046091057	0.003856244	0.008380407	0	355.625	381.5	204	213.125	144.875	156.25	123.125	133.625	105.625	114.875	83.875	93	55.125	49.5	32.75	21.625	0.5	0.5	0.5	1.8708287	0.70710677	1.6583124	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.1149278	-2.1963334	-2.1048591	-2.1713998	-2.0799923	-2.1259847	-6.5161648	-5.2711887	-6.3657374	-5.0976734	-6.2265058	-5.0094485	1.1464545	1.1555315	201.25	150	234.25	182.75	169.375	131.5	66.875	60.5	29.25	25.75	9.5	7.375	3.125	0.375	0.75	0	0.24158758	0.2032	0.082233503	0.061739944	1.2038836	1.4094908	1.099201	1.2912601	1.2631916	1.4732922	1.4756734	1.7919354	1.5990992	2.0148771	1.5005269	1.9865204	0.68904907	1.0077485	0.50602162	0.26915452	0.5398705	0.61110789	1.2330121	1.5868884	1.7755965	2.2980375	2.220608	2.7796276	2.3615866	3.0924757	2.9910653	3.7266517	4.9012961	4.9489498	5.0911222	0	1.2177508	1.2451557	252.72003	270.54849	307.75	336.875	743.75	713.125	462.375	425.5	235	210.625	86.25	82.625	35	31.75	10.125	8.25	3.125	0.375	0.75	0	542.5	563.125	228.125	242.75	65.625	79.125	19.375	22.125	5.75	6	0.625	0.875	0	0	122.127	137.138	88	114	9	12	40	46
Nicotinamide	3-aminobenzoic acid	No	OP	O=C(N)c1cnccc1	O=C(O)c1cc(N)ccc1	4.8440557	2.8235953	-36547.211	-42450.945	-151481.92	-182610.55	-5.6299901	-69.129768	-10.21356	-8.8744297	10.21356	8.8744297	-0.53390002	-0.37266001	17.562757	19.691551	287.13	307.95233	287.13	307.95233	1	1	1	1	0	0	0	0	2	2	6	6	15	17	1	3	3	5	9	10	5	6	25.583809	28.183899	1.7055873	1.6578765	6	7	0	0	0	6	7	0	2	1	1	2	0	0	0	2.2906082	2.3725212	-2.1589699	-2.2243841	-0.62381202	-0.60842574	0.68211764	0.6635344	2.1664906	2.194077	-2.4583852	-2.3323245	-0.56439537	-0.52041966	0.71842331	0.7329824	2.1893809	2.3085787	-1.8447622	-1.8851075	-0.46526816	-0.44178835	0.83030713	0.80050927	2.4712925	2.5197377	8.1772423	7.950449	1	1	0.11111111	0.1	6	6	15	17	1	1	9	10	2	2	1	1	0.11111111	0.1	8	10	0	0	6.6902347	7.5604777	4.7422132	5.2422132	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.6983771	2.5032139	2.7877734	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0438205	1.0630852	0.76294214	0.77186263	5	5	2.1806922	-3.5188699	1.8031515	5.1283588	-15.657108	-25.130825	-10.385981	-19.734068	3.56E-14	-1.07E-14	0	0	5.67E+13	3.93E+11	-0.86210203	-2.1319139	5.67E+13	3.93E+11	-16.605875	-13.772816	5.5696397	3.9759228	5.1829023	13.154058	5.193882	7.1109176	5.2711272	5.3967566	-0.81681919	-0.81248587	-0.40731949	-0.45185375	0.11174672	0.13860972	1.91699	2.0153043	-1.3703494	-1.334286	-0.32095507	-0.35029814	0.17140639	0.19603482	1.9537442	2.1265452	-0.42865223	-0.40850979	-0.21854979	-0.2271615	0.22733672	0.23892207	2.2028608	2.3171277	0	0	3.9407897	3.269845	6.7967381	6.923811	2.1418805	1.3208628	0.27291435	0.40784252	0.2737259	0.67444617	-1.0169427	-1.1955163	0	0	4.265945	4.4573636	3.4637413	3.7919948	0.001891031	-0.99421871	14	4.7645416	9.7224798	14	1.0138421	1.0361959	0.001128433	3.0721152	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.2856274	5.2554688	1.8080455	2.0894046	1.0337174	1.336655	0.86095661	1.09808	3	3	2	3	0	0	-0.384	0.94800001	-0.37886	-1.07516	4.6365943	1.6595087	-36619.691	-42565.363	-151000.75	-181809.77	-3.0801301	-66.88147	-10.03063	-9.0825996	10.03063	9.0825996	-0.69957	-0.25091001	3.4348791	3.7422845	0	0.23988311	0.25764006	0.76011688	0.74235994	6	6	1	1	1	1	0	0	0.98551351	1.0728149	-0.98551351	-1.0728149	0.25465542	0.27151474	0.37119555	0.30526143	33.491833	8.9080906	19.270084	17.061544	0	17.238026	17.238026	0	0	10.324173	12.949531	14.708499	0	0	24.509808	36.764713	0	12.254904	0	0	0	0	0	19.249496	13.566921	6.6511192	14.418659	0.70868194	0.63497496	0.37800288	0.53017259	0.19421594	0.19267774	0.29131806	0.36502501	0.62199712	0.46982741	0.097102135	0.17234728	94.50975	92.22728	50.410423	77.005196	25.900616	27.98558	38.850147	53.018253	82.949471	68.240334	12.949531	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	4.7397022	2.4577556	-32771.039	-38906.242	-145999.69	-177505.06	-6.7729001	-68.182098	-9.90623	-8.90376	9.90623	8.90376	-0.71257001	-0.47222999	542.41687	726.69794	130.11665	187.2265	412.30026	539.47144	542.41687	726.69794	197.73007	211.38631	344.68683	515.31165	0	0	133.35989	145.24553	133.35989	145.24553	3	3	0	0	2.1074669	2.3019617	1	1	0.55555558	0	0.1805	0.96700001	32.897186	32.897186	22.044313	7.7454643	0	0	0	25.385227	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	2.7567475	3.27549	3.7813699	23.862217	23.862217	16.78553	0	0	25.385227	3.185575	3.185575	32.897186	2.7567475	69.71508	103.46992	5.2587838	7.7454643	0	0	2.0420659	2.1958089	1.3025495	1.4683417	0	0	55.98	63.32	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.2245147	6.0047355	6.3255587	133.35989	145.24553	160.07373	177.67151	117	129	140.42427	156.02254	19.249496	0	17.742489	17.742489	74.424538	72.142067	12.949531	14.708499	36.991985	44.876331	3.612499	3.5392623	0.12377411	0.1304931	3.1890612	3.0948782	2.6258137	2.6385663	1.7104517	1.6105855	0.82549554	0.72747195	0.39533731	0.33414441	0.1482152	0.088530593	0.046091057	0.007518175	0.008380407	0	355.625	387.375	204	222	144.875	156.75	123.125	130.75	105.625	111.5	83.875	90.375	55.125	60.875	32.75	34.5	0.5	0.5	0.5	6.5	0.70710677	6.5192022	0.5	1.118034	0.5	0.5	0.70710677	1.2247449	-2.1149278	-2.1110818	-2.1048591	-2.084789	-2.0799923	-2.0673547	-6.5161648	-5.3455315	-6.3657374	-5.1439247	-6.2265058	-5.1188793	1.1464545	1.1644319	201.25	161.375	234.25	195.375	169.375	140.375	66.875	53	29.25	20.375	9.5	6	3.125	0.625	0.75	0	0.24158758	0.18181819	0.082233503	0.052581262	1.2038836	1.0307541	1.099201	0.97279978	1.2631916	1.031307	1.4756734	1.2106674	1.5990992	1.3224846	1.5005269	1.2855564	0.68904907	0.8422876	0.50602162	0.79268152	0.5398705	0.50145614	1.2330121	1.0152763	1.7755965	1.606954	2.220608	2.1374953	2.3615866	2.5181036	2.9910653	3.5447412	4.9012961	5.3354154	5.0911222	0	1.2177508	1.2380788	252.72003	273.71036	307.75	338.875	743.75	758.625	462.375	464.875	235	224.125	86.25	79.875	35	28.5	10.125	6.875	3.125	0.625	0.75	0	542.5	597.25	228.125	269.5	65.625	83.75	19.375	26.875	5.75	8.125	0.625	0.875	0	0	122.127	137.138	88	117	9	11	40	46
Nicotinamide	4-aminobenzoic acid	Yes	OP	O=C(N)c1cnccc1	O=C(O)c1ccc(N)cc1	4.8440557	4.0504847	-36547.211	-42452.867	-151481.92	-181920.14	-5.6299901	-70.638008	-10.21356	-8.9059801	10.21356	8.9059801	-0.53390002	-0.25279999	17.562757	19.691551	287.13	308.88821	287.13	308.88821	1	1	1	1	0	0	0	0	2	2	6	6	15	17	1	3	3	5	9	10	5	6	25.583809	28.183899	1.7055873	1.6578765	6	7	0	0	0	6	7	0	2	1	1	2	0	0	0	2.2906082	2.3101141	-2.1589699	-2.223964	-0.62381202	-0.62573951	0.68211764	0.67825997	2.1664906	2.1908302	-2.4583852	-2.3297117	-0.56439537	-0.52494848	0.71842331	0.75860375	2.1893809	2.308213	-1.8447622	-1.8840221	-0.46526816	-0.46451047	0.83030713	0.82201415	2.4712925	2.5166364	8.1772423	7.950449	1	1	0.11111111	0.1	6	6	15	17	1	1	9	10	2	2	1	1	0.11111111	0.1	8	10	0	0	6.6902347	7.5604777	4.7422132	5.2422132	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.6983771	2.5032139	2.7877734	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0438205	1.045857	0.76294214	0.77186263	5	6	2.1806922	0.019747263	1.8031515	5.1323423	-15.657108	-21.753401	-10.385981	-16.358482	3.56E-14	-1.91E-14	0	0	5.67E+13	2.09E+12	-0.86210203	-2.5087388	5.67E+13	2.09E+12	-16.605875	-13.870193	5.5696397	3.9932096	5.1829023	12.997119	5.193882	7.2526774	5.2711272	5.3949175	-0.81681919	-0.81289911	-0.40731949	-0.45636684	0.11174672	0.13205342	1.91699	2.0114808	-1.3703494	-1.3342681	-0.32095507	-0.32696947	0.17140639	0.19589595	1.9537442	2.1242905	-0.42865223	-0.40779942	-0.21854979	-0.23028746	0.22733672	0.2393512	2.2028608	2.3133037	0	0	3.9407897	3.2420282	6.7967381	7.2391391	2.1418805	1.4276567	0.27291435	0.33934745	0.2737259	0.60905409	-1.0169427	-1.1538885	0	0	4.265945	4.4764018	3.4637413	3.7945511	0.001891031	-0.98533946	14	5.172564	9.7224798	14	1.0138421	1.0794569	0.001128433	2.5173626	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.2856274	5.2554688	1.8080455	2.0894046	1.0337174	1.336655	0.86095661	1.09808	3	3	2	3	0	0	-0.384	0.91100001	-0.37886	-1.07516	4.6365943	3.0173845	-36619.691	-42564.711	-151000.75	-181238.53	-3.0801301	-66.230087	-10.03063	-9.1469202	10.03063	9.1469202	-0.69957	-0.47637001	3.4348791	3.7422845	1	0.23988311	0.17291833	0.76011688	0.82708168	6	6	1	1	1	1	0	0	0.98551351	1.0707543	-0.98551351	-1.0707543	0.25465542	0.27199236	0.37119555	0.30584934	33.491833	8.9080906	19.270084	17.061544	0	17.238026	17.238026	0	0	10.324173	12.949531	14.708499	0	0	24.509808	49.019615	0	0	0	0	0	0	0	19.249496	13.566921	6.6511192	14.418659	0.70868194	0.63497496	0.37800288	0.53017259	0.19421594	0.19267774	0.29131806	0.36502501	0.62199712	0.46982741	0.097102135	0.17234728	94.50975	92.22728	50.410423	77.005196	25.900616	27.98558	38.850147	53.018253	82.949471	68.240334	12.949531	25.032671	0.40000001	0.5	0.66666669	1	4.7397022	3.2461085	-32771.039	-38907.234	-145999.69	-176835.44	-6.7729001	-69.177269	-9.90623	-8.9711599	9.90623	8.9711599	-0.71257001	-0.45027	542.41687	770.69543	130.11665	133.26738	412.30026	637.42804	542.41687	770.69543	197.73007	234.86349	344.68683	535.83197	0	0	133.35989	145.24553	133.35989	145.24553	3	3	0	0	2.1074669	2.3706229	1	1	0.55555558	0.69999999	0.1805	0.96700001	32.897186	32.897186	22.044313	7.7454643	0	0	0	25.385227	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	2.7567475	3.27549	3.7813699	23.862217	23.862217	16.78553	0	0	25.385227	3.185575	3.185575	32.897186	2.7567475	69.71508	103.46992	5.2587838	7.7454643	0	0	2.0420659	2.3353014	1.3025495	1.3196912	0	0	55.98	63.32	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.3442218	6.0047355	6.3056221	133.35989	145.24553	160.07373	177.67151	117	131.125	140.42427	155.002	19.249496	0	17.742489	17.742489	74.424538	72.142067	12.949531	14.708499	36.991985	44.876331	3.612499	2.3384914	0.12377411	0.150443	3.1890612	3.1309018	2.6258137	2.8100748	1.7104517	1.6948563	0.82549554	0.69907188	0.39533731	0.2994253	0.1482152	0.047826093	0.046091057	0.005983073	0.008380407	0	355.625	383.625	204	223	144.875	158.25	123.125	128.125	105.625	103.25	83.875	85.625	55.125	60.75	32.75	36.5	0.5	0.5	0.5	6.5192022	0.70710677	6.5	0.5	1	0.5	1.118034	0.70710677	0.5	-2.1149278	-2.0921612	-2.1048591	-2.0799642	-2.0799923	-2.0517123	-6.5161648	-5.3155527	-6.3657374	-5.2474322	-6.2265058	-5.1388597	1.1464545	1.1727194	201.25	165.875	234.25	216.5	169.375	146.125	66.875	46.875	29.25	17	9.5	2.25	3.125	0.625	0.75	0	0.24158758	0.16192733	0.082233503	0.027317073	1.2038836	0.69692993	1.099201	0.73060381	1.2631916	0.748124	1.4756734	0.79286695	1.5990992	0.80904996	1.5005269	0.83284754	0.68904907	0.77597016	0.50602162	0.7875818	0.5398705	0.17122865	1.2330121	0.14983687	1.7755965	0.59652144	2.220608	1.2198519	2.3615866	1.5963459	2.9910653	3.8181264	4.9012961	5.6351671	5.0911222	0	1.2177508	1.2235585	252.72003	273.07642	307.75	334.125	743.75	771.875	462.375	490.125	235	226.875	86.25	73.25	35	25.625	10.125	3.5	3.125	0.625	0.75	0	542.5	606	228.125	273.625	65.625	80.75	19.375	26.375	5.75	8.625	0.625	1.25	0	0	122.127	137.138	88	120	9	11	40	46
Nicotinamide	2-methoxybenzoic acid	No	OP	O=C(N)c1cnccc1	O=C(O)c1c(OC)cccc1	4.8440557	3.1574333	-36547.211	-48324.402	-151481.92	-221177.33	-5.6299901	-102.34621	-10.21356	-9.3670101	10.21356	9.3670101	-0.53390002	-0.38256001	17.562757	21.820345	287.13	327.28217	287.13	327.28217	1	1	1	1	0	0	0	0	2	3	6	6	15	19	1	2	3	5	9	11	5	7	25.583809	27.955736	1.7055873	1.4713545	6	8	0	0	0	6	8	0	2	0	1	3	0	0	0	2.2906082	2.4881821	-2.1589699	-2.2511232	-0.62381202	-0.62891197	0.68211764	0.63345999	2.1664906	2.2366581	-2.4583852	-2.2597575	-0.56439537	-0.55017483	0.71842331	0.73633301	2.1893809	2.3484578	-1.8447622	-1.9703829	-0.46526816	-0.44316489	0.83030713	0.81056511	2.4712925	2.5265718	8.1772423	11.619656	1	2	0.11111111	0.18181819	6	6	15	19	1	1	9	11	2	2	1	2	0.11111111	0.18181819	8	12	0	0	6.6902347	8.2675848	4.7422132	6.0731111	3.309401	4.809401	3.9831276	5.5604777	4.3045306	5.2532187	2.5032139	3.1174536	1.4940169	2.0773504	2.1498299	2.9831634	0	0	0	0	1.0438205	1.063979	0.76294214	0.76807731	5	5	2.1806922	23.69462	1.8031515	5.4289856	-15.657108	-6.9940023	-10.385981	7.835784	3.56E-14	3.23E-14	0	0	5.67E+13	3.05E+09	-0.86210203	-4.1448755	5.67E+13	3.05E+09	-16.605875	-12.710287	5.5696397	3.426358	5.1829023	20.13913	5.193882	7.0034924	5.2711272	14.829786	-0.81681919	-0.78573012	-0.40731949	-0.45487303	0.11174672	0.062414531	1.91699	2.0656576	-1.3703494	-0.88776058	-0.32095507	-0.34250471	0.17140639	0.15613264	1.9537442	2.1825528	-0.42865223	-0.48360059	-0.21854979	-0.21768676	0.22733672	0.17267431	2.2028608	2.3459651	0	0.019303005	3.9407897	3.1315875	6.7967381	5.8998499	2.1418805	3.0536287	0.27291435	1.0414505	0.2737259	1.3450027	-1.0169427	-1.6396352	0	0	4.265945	4.4173875	3.4637413	4.089179	0.001891031	-0.99641997	14	4.5554442	9.7224798	14	1.0138421	1.0240217	0.001128433	3.3578286	7.1111112	9.090909	3.2396693	4.1326532	2	2.2145329	4.2856274	6.5231295	1.8080455	2.8546913	1.0337174	1.4780163	0.86095661	1.6928656	3	3	2	1	0	0	-0.384	1.5369999	-0.37886	-1.40466	4.6365943	2.7926965	-36619.691	-48481.934	-151000.75	-220130.25	-3.0801301	-101.58044	-10.03063	-9.2286301	10.03063	9.2286301	-0.69957	-0.48047	3.4348791	4.0857267	0	0.23988311	0.44416329	0.76011688	0.56017053	6	6	1	1	1	2	0	0	0.98551351	1.1313336	-0.98551351	-1.1313336	0.25465542	0.25964084	0.37119555	0.30683586	33.491833	24.997658	19.270084	40.524761	0	0	17.238026	0	0	10.324173	12.949531	14.708499	0	0	24.509808	24.509808	0	24.509808	0	0	0	0	0	19.249496	13.566921	6.6511192	10.271297	0.70868194	0.7009362	0.37800288	0.44585112	0.19421594	0.14587718	0.29131806	0.2990638	0.62199712	0.55414891	0.097102135	0.1531866	94.50975	114.54204	50.410423	72.857834	25.900616	23.838217	38.850147	48.870888	82.949471	90.555092	12.949531	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	4.7397022	2.856827	-32771.039	-45012.008	-145999.69	-216300.42	-6.7729001	-100.15726	-9.90623	-9.4291296	9.90623	9.4291296	-0.71257001	-0.45504001	542.41687	791.20441	130.11665	350.66409	412.30026	442.25107	542.41687	789.49365	197.73007	415.52991	344.68683	373.84937	0	1.8251319	133.35989	163.41292	133.35989	163.41292	3	3	0	0	2.1074669	2.2803936	1	1	0.55555558	0.72727275	0.1805	1.3934	32.897186	10.999887	22.044313	7.7454643	0	0	0	25.385227	27.047791	27.047791	0	35.383869	0	0	69.71508	70.572739	0	0	0	5.2434282	3.27549	3.9953301	23.862217	23.862217	16.78553	10.999887	0	25.385227	3.185575	8.4290028	32.897186	0	69.71508	70.572739	5.2587838	7.7454643	0	35.383869	2.0420659	2.0663366	1.3025495	1.7645204	0	0.28708699	55.98	46.529999	0.7642045	0.68403846	4.1699252	4.4594316	2.1498685	2.2482128	6.0047355	6.6247077	133.35989	163.41292	160.07373	198.09073	117	143	140.42427	167.94308	19.249496	2.503756	17.742489	0	74.424538	109.55946	12.949531	14.708499	36.991985	29.637598	3.612499	5.1111073	0.12377411	0.23003766	3.1890612	2.86061	2.6258137	2.0033534	1.7104517	1.1049311	0.82549554	0.47816193	0.39533731	0.23604259	0.1482152	0.089371555	0.046091057	0.009937301	0.008380407	0	355.625	464.25	204	261.25	144.875	199.75	123.125	179.25	105.625	160.375	83.875	122	55.125	64.25	32.75	31.75	0.5	0.5	0.5	2	0.70710677	1.5	0.5	0.5	0.5	0.70710677	0.70710677	1.118034	-2.1149278	-2.1626208	-2.1048591	-2.1466377	-2.0799923	-2.1210837	-6.5161648	-5.4193163	-6.3657374	-5.3647571	-6.2265058	-5.3303561	1.1464545	1.1698717	201.25	170.875	234.25	198.875	169.375	141.75	66.875	54.875	29.25	21.375	9.5	7.75	3.125	0.75	0.75	0	0.24158758	0.11138923	0.082233503	0.043235704	1.2038836	1.1539232	1.099201	1.1115481	1.2631916	1.2038478	1.4756734	1.4218197	1.5990992	1.6339142	1.5005269	1.7205881	0.68904907	1.1415124	0.50602162	0.51193792	0.5398705	0.57301962	1.2330121	1.9471911	1.7755965	3.0087571	2.220608	3.6416967	2.3615866	3.9495811	2.9910653	4.3131318	4.9012961	5.1684556	5.0911222	0	1.2177508	1.2708062	252.72003	292.4325	307.75	371.625	743.75	679.375	462.375	343.25	235	160.625	86.25	58.375	35	22.25	10.125	7.75	3.125	0.75	0.75	0	542.5	508.5	228.125	144.375	65.625	18.875	19.375	3.5	5.75	0.875	0.625	0	0	0	122.127	152.149	88	150	9	14	40	50
Nicotinamide	3-methoxybenzoic acid	Yes	OP	O=C(N)c1cnccc1	O=C(O)c1cc(OC)ccc1	4.8440557	2.1607454	-36547.211	-48327.379	-151481.92	-217159.03	-5.6299901	-105.00012	-10.21356	-9.3951397	10.21356	9.3951397	-0.53390002	-0.50316	17.562757	21.820345	287.13	332.83936	287.13	332.83936	1	1	1	1	0	0	0	0	2	3	6	6	15	19	1	2	3	5	9	11	5	7	25.583809	27.955736	1.7055873	1.4713545	6	8	0	0	0	6	8	0	2	0	1	3	0	0	0	2.2906082	2.3716021	-2.1589699	-2.2502959	-0.62381202	-0.62943429	0.68211764	0.64335066	2.1664906	2.2220354	-2.4583852	-2.2509913	-0.56439537	-0.55103028	0.71842331	0.71053165	2.1893809	2.3467748	-1.8447622	-1.9672123	-0.46526816	-0.42657	0.83030713	0.80596524	2.4712925	2.5173752	8.1772423	11.619656	1	2	0.11111111	0.18181819	6	6	15	19	1	1	9	11	2	2	1	2	0.11111111	0.18181819	8	12	0	0	6.6902347	8.2675848	4.7422132	6.0731111	3.309401	4.809401	3.9831276	5.5604777	4.3045306	5.236382	2.5032139	3.1114707	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0438205	1.0630498	0.76294214	0.76807731	5	6	2.1806922	12.824686	1.8031515	5.3133817	-15.657108	-15.592318	-10.385981	-3.8112648	3.56E-14	0.000249591	0	0	5.67E+13	5.04E+11	-0.86210203	-4.885263	5.67E+13	5.04E+11	-16.605875	-9.6909275	5.5696397	3.3902967	5.1829023	16.627472	5.193882	7.932023	5.2711272	11.781053	-0.81681919	-0.78871047	-0.40731949	-0.46836436	0.11174672	0.071942084	1.91699	2.054704	-1.3703494	-0.88700759	-0.32095507	-0.39612186	0.17140639	0.15877338	1.9537442	2.1763473	-0.42865223	-0.48330703	-0.21854979	-0.21785948	0.22733672	0.18108861	2.2028608	2.3372076	0	0.019178271	3.9407897	3.2094586	6.7967381	5.9829812	2.1418805	3.1417384	0.27291435	1.0063033	0.2737259	1.2851322	-1.0169427	-1.5992471	0	0	4.265945	4.400394	3.4637413	4.0868974	0.001891031	-0.99604809	14	4.5985265	9.7224798	14	1.0138421	1.0261482	0.001128433	3.2989113	7.1111112	9.090909	3.2396693	4.1326532	2	2.5	4.2856274	6.5231295	1.8080455	2.8546913	1.0337174	1.6685418	0.86095661	1.6928656	3	3	2	1	0	0	-0.384	1.576	-0.37886	-1.40466	4.6365943	2.1354787	-36619.691	-48484.105	-151000.75	-215672.8	-3.0801301	-103.76401	-10.03063	-9.2091799	10.03063	9.2091799	-0.69957	-0.56172001	3.4348791	4.0819883	0	0.23988311	0.31464759	0.76011688	0.68898523	6	6	1	1	1	2	0	0	0.98551351	1.0925919	-0.98551351	-1.0925919	0.25465542	0.26662898	0.37119555	0.31840932	33.491833	27.206198	19.270084	38.316223	0	0	17.238026	0	0	10.324173	12.949531	14.708499	0	0	24.509808	36.764713	0	12.254904	0	0	0	0	0	19.249496	13.566921	6.6511192	10.271297	0.70868194	0.7009362	0.37800288	0.44585112	0.19421594	0.14587718	0.29131806	0.2990638	0.62199712	0.55414891	0.097102135	0.1531866	94.50975	114.54204	50.410423	72.857834	25.900616	23.838217	38.850147	48.870888	82.949471	90.555092	12.949531	25.032671	0.40000001	0.5	0.66666669	1	4.7397022	2.1592958	-32771.039	-45015.559	-145999.69	-212287.98	-6.7729001	-103.70963	-9.90623	-9.4424	9.90623	9.4424	-0.71257001	-0.53454	542.41687	893.9718	130.11665	280.77606	412.30026	614.81659	542.41687	892.35095	197.73007	292.03146	344.68683	600.23785	0	1.7024596	133.35989	163.41292	133.35989	163.41292	3	3	0	0	2.1074669	2.4239707	1	1	0.55555558	0.090909094	0.1805	1.3934	32.897186	10.999887	22.044313	7.7454643	0	0	0	25.385227	27.047791	27.047791	0	35.383869	0	0	69.71508	70.572739	0	0	0	5.2434282	3.27549	3.9953301	23.862217	23.862217	16.78553	10.999887	0	25.385227	3.185575	8.4290028	32.897186	0	69.71508	70.572739	5.2587838	7.7454643	0	35.383869	2.0420659	2.067975	1.3025495	1.7646123	0	0.28638485	55.98	46.529999	0.7642045	0.68403846	4.1699252	4.4594316	2.1498685	2.4086046	6.0047355	6.6027679	133.35989	163.41292	160.07373	198.09073	117	143.125	140.42427	169.26813	19.249496	2.503756	17.742489	0	74.424538	109.55946	12.949531	14.708499	36.991985	29.637598	3.612499	4.6526527	0.12377411	0.24250837	3.1890612	2.9091244	2.6258137	2.2161102	1.7104517	1.3343885	0.82549554	0.53487939	0.39533731	0.20117687	0.1482152	0.053149614	0.046091057	0.002084447	0.008380407	0	355.625	423.875	204	243.25	144.875	182.875	123.125	156.125	105.625	125.75	83.875	93	55.125	51.5	32.75	28.5	0.5	6.5192022	0.5	0.5	0.70710677	6.5	0.5	0.5	0.5	0.70710677	0.70710677	0.86602539	-2.1149278	-2.1148362	-2.1048591	-2.1107414	-2.0799923	-2.1074567	-6.5161648	-5.2262897	-6.3657374	-5.2119718	-6.2265058	-4.9579058	1.1464545	1.1783911	201.25	196.75	234.25	261.125	169.375	170.75	66.875	56.25	29.25	17.25	9.5	4.5	3.125	0.25	0.75	0	0.24158758	0.099111415	0.082233503	0.028823059	1.2038836	0.71256977	1.099201	0.6711812	1.2631916	0.85984683	1.4756734	0.99331605	1.5990992	1.0828745	1.5005269	0.97747338	0.68904907	0.56085849	0.50602162	0.28942308	0.5398705	0.50524002	1.2330121	1.1552228	1.7755965	1.7107339	2.220608	2.5303166	2.3615866	3.8264737	2.9910653	5.054924	4.9012961	5.6704912	5.0911222	0	1.2177508	1.2664098	252.72003	296.80362	307.75	375.875	743.75	713	462.375	403.375	235	187.375	86.25	59.875	35	18.125	10.125	4.5	3.125	0.25	0.75	0	542.5	516.25	228.125	142.25	65.625	16.625	19.375	3.625	5.75	0.875	0.625	0	0	0	122.127	152.149	88	156	9	13	40	50
Nicotinamide	4-methoxybenzoic acid	No	OP	O=C(N)c1cnccc1	O=C(O)c1ccc(OC)cc1	4.8440557	3.5508871	-36547.211	-48328.68	-151481.92	-215069.89	-5.6299901	-106.62489	-10.21356	-9.4773397	10.21356	9.4773397	-0.53390002	-0.40463999	17.562757	21.820345	287.13	333.41901	287.13	333.41901	1	1	1	1	0	0	0	0	2	3	6	6	15	19	1	2	3	5	9	11	5	7	25.583809	27.955736	1.7055873	1.4713545	6	8	0	0	0	6	8	0	2	0	1	3	0	0	0	2.2906082	2.2813592	-2.1589699	-2.2500479	-0.62381202	-0.63945007	0.68211764	0.65272903	2.1664906	2.2176831	-2.4583852	-2.2489605	-0.56439537	-0.53807992	0.71842331	0.69683492	2.1893809	2.3462913	-1.8447622	-1.9663763	-0.46526816	-0.41864678	0.83030713	0.80024457	2.4712925	2.5146284	8.1772423	11.619656	1	2	0.11111111	0.18181819	6	6	15	19	1	1	9	11	2	2	1	2	0.11111111	0.18181819	8	12	0	0	6.6902347	8.2675848	4.7422132	6.0731111	3.309401	4.809401	3.9831276	5.5604777	4.3045306	5.236382	2.5032139	3.1114707	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0438205	1.0584278	0.76294214	0.76807731	5	7	2.1806922	16.575975	1.8031515	5.4562054	-15.657108	-11.712344	-10.385981	0.070090547	3.56E-14	0.000192666	0	0	5.67E+13	1.32E+09	-0.86210203	-6.1862235	5.67E+13	1.32E+09	-16.605875	-9.4307775	5.5696397	3.3286722	5.1829023	16.637571	5.193882	7.7208147	5.2711272	11.782434	-0.81681919	-0.78913039	-0.40731949	-0.45096987	0.11174672	0.083411135	1.91699	2.0495265	-1.3703494	-0.88680965	-0.32095507	-0.34336516	0.17140639	0.16445385	1.9537442	2.1731272	-0.42865223	-0.48339725	-0.21854979	-0.21605732	0.22733672	0.19305076	2.2028608	2.3327622	0	0.012564219	3.9407897	3.2090039	6.7967381	6.0659175	2.1418805	3.267777	0.27291435	0.97750384	0.2737259	1.2700218	-1.0169427	-1.586045	0	0	4.265945	4.4141722	3.4637413	4.0887475	0.001891031	-0.99350101	14	4.8156781	9.7224798	14	1.0138421	1.0399863	0.001128433	3.0023496	7.1111112	9.090909	3.2396693	4.1326532	2	2.5	4.2856274	6.5231295	1.8080455	2.8546913	1.0337174	1.6685418	0.86095661	1.6928656	3	3	2	1	0	0	-0.384	1.539	-0.37886	-1.40466	4.6365943	3.3272574	-36619.691	-48485.883	-151000.75	-213863.75	-3.0801301	-105.30401	-10.03063	-9.2849903	10.03063	9.2849903	-0.69957	-0.49022999	3.4348791	4.0819883	0	0.23988311	0.14800239	0.76011688	0.85513669	6	6	1	1	1	2	0	0	0.98551351	1.0896252	-0.98551351	-1.0896252	0.25465542	0.26728249	0.37119555	0.31929502	33.491833	27.206198	19.270084	38.316223	0	0	17.238026	0	0	10.324173	12.949531	14.708499	0	0	24.509808	49.019615	0	0	0	0	0	0	0	19.249496	13.566921	6.6511192	10.271297	0.70868194	0.7009362	0.37800288	0.44585112	0.19421594	0.14587718	0.29131806	0.2990638	0.62199712	0.55414891	0.097102135	0.1531866	94.50975	114.54204	50.410423	72.857834	25.900616	23.838217	38.850147	48.870888	82.949471	90.555092	12.949531	25.032671	0.40000001	0.42857143	0.66666669	0.75	4.7397022	3.3044326	-32771.039	-45016.66	-145999.69	-210358.31	-6.7729001	-104.63957	-9.90623	-9.5180998	9.90623	9.5180998	-0.71257001	-0.45664001	542.41687	1021.3279	130.11665	150.92209	412.30026	872.00629	542.41687	1019.7274	197.73007	251.43427	344.68683	768.27417	0	1.6194813	133.35989	163.41292	133.35989	163.41292	3	4	0	0	2.1074669	2.5908844	1	1	0.55555558	0.72727275	0.1805	1.3934	32.897186	10.999887	22.044313	7.7454643	0	0	0	25.385227	27.047791	27.047791	0	35.383869	0	0	69.71508	70.572739	0	0	0	5.2434282	3.27549	3.9953301	23.862217	23.862217	16.78553	10.999887	0	25.385227	3.185575	8.4290028	32.897186	0	69.71508	70.572739	5.2587838	7.7454643	0	35.383869	2.0420659	2.554352	1.3025495	1.3203362	0	0.28631788	55.98	46.529999	0.7642045	0.68403846	4.1699252	4.4594316	2.1498685	2.5410447	6.0047355	6.5738969	133.35989	163.41292	160.07373	198.09073	117	143.75	140.42427	168.82259	19.249496	2.503756	17.742489	0	74.424538	109.55946	12.949531	14.708499	36.991985	29.637598	3.612499	5.2732921	0.12377411	0.23011217	3.1890612	2.9489603	2.6258137	2.304764	1.7104517	1.3859372	0.82549554	0.54140872	0.39533731	0.19918504	0.1482152	0.055058561	0.046091057	0.002110697	0.008380407	0	355.625	426.75	204	246.25	144.875	185.25	123.125	157.5	105.625	131	83.875	95	55.125	59.75	32.75	34.375	0.5	6.5	0.5	0.5	0.70710677	6.5192022	0.5	0.5	0.5	1.118034	0.70710677	1.2247449	-2.1149278	-2.1016572	-2.1048591	-2.0780852	-2.0799923	-2.0722976	-6.5161648	-5.3577099	-6.3657374	-5.27703	-6.2265058	-4.9581866	1.1464545	1.1770983	201.25	212.125	234.25	273.875	169.375	179.5	66.875	55.375	29.25	16.875	9.5	4.875	3.125	0.25	0.75	0	0.24158758	0.096491225	0.082233503	0.031746034	1.2038836	0.92673951	1.099201	0.93176979	1.2631916	1.1992441	1.4756734	1.4596764	1.5990992	1.7185616	1.5005269	1.2064549	0.68904907	0.53066885	0.50602162	0.41722259	0.5398705	0.61663437	1.2330121	1.4657971	1.7755965	2.1147196	2.220608	3.1490932	2.3615866	4.119379	2.9910653	5.5440536	4.9012961	5.786396	5.0911222	0	1.2177508	1.265407	252.72003	295.35953	307.75	373.75	743.75	733	462.375	425.375	235	194.5	86.25	59.5	35	17.875	10.125	5	3.125	0.25	0.75	0	542.5	520.875	228.125	151.5	65.625	15	19.375	4.125	5.75	1	0.625	0.125	0	0	122.127	152.149	88	162	9	13	40	50
Nicotinamide	2-methylbenzoic acid	Yes	OP	O=C(N)c1cnccc1	O=C(O)c1c(C)cccc1	4.8440557	2.0754995	-36547.211	-40947.34	-151481.92	-183842.44	-5.6299901	-74.286819	-10.21356	-9.7182503	10.21356	9.7182503	-0.53390002	-0.42807001	17.562757	21.018345	287.13	310.29349	287.13	310.29349	1	1	1	1	0	0	0	0	2	2	6	6	15	18	1	2	3	4	9	10	5	7	25.583809	25.058651	1.7055873	1.3921472	6	8	0	0	0	6	8	0	2	0	1	2	0	0	0	2.2906082	2.4522195	-2.1589699	-2.2797725	-0.62381202	-0.56033242	0.68211764	0.61995232	2.1664906	2.2670164	-2.4583852	-2.1894598	-0.56439537	-0.46596941	0.71842331	0.70075631	2.1893809	2.3782842	-1.8447622	-1.9935818	-0.46526816	-0.41206786	0.83030713	0.75466013	2.4712925	2.5643148	8.1772423	9.7036562	1	1	0.11111111	0.1	6	6	15	18	1	1	9	10	2	2	1	1	0.11111111	0.1	8	11	0	0	6.6902347	7.5604777	4.7422132	5.6648631	3.309401	4.809401	3.9831276	5.5604777	4.3045306	4.7152143	2.5032139	3.0050812	1.4940169	2.5773504	2.1498299	3.5605135	0	0	0	0	1.0438205	1.0085185	0.76294214	0.72640705	5	5	2.1806922	19.987438	1.8031515	4.0141187	-15.657108	-7.3988876	-10.385981	6.5214858	3.56E-14	2.79E-05	0	0	5.67E+13	3.45E+11	-0.86210203	-2.6635847	5.67E+13	3.45E+11	-16.605875	-8.4712286	5.5696397	3.1056345	5.1829023	16.3368	5.193882	6.3461704	5.2711272	13.920373	-0.81681919	-0.75107515	-0.40731949	-0.3916522	0.11174672	0.089873739	1.91699	2.0788174	-1.3703494	-0.85420024	-0.32095507	-0.27715388	0.17140639	0.16344237	1.9537442	2.1849043	-0.42865223	-0.47890645	-0.21854979	-0.20201433	0.22733672	0.19390401	2.2028608	2.3655367	0	0.024352735	3.9407897	2.2959795	6.7967381	4.9241247	2.1418805	2.0987177	0.27291435	1.5691592	0.2737259	1.8346711	-1.0169427	-1.8587286	0	0	4.265945	4.2130008	3.4637413	3.881639	0.001891031	-0.99526489	14	4.6773944	9.7224798	14	1.0138421	1.0305265	0.001128433	3.191117	7.1111112	8.1000004	3.2396693	3.4082839	2	1.9911112	4.2856274	5.5951948	1.8080455	2.2441437	1.0337174	1.2599444	0.86095661	1.2556422	3	2	2	1	0	0	-0.384	1.8789999	-0.37886	-1.8282	4.6365943	2.0656672	-36619.691	-41061.328	-151000.75	-182549.69	-3.0801301	-70.775902	-10.03063	-9.61905	10.03063	9.61905	-0.69957	-0.42188999	3.4348791	3.9064074	0	0.23988311	0.34902626	0.76011688	0.65637058	6	6	1	1	1	1	0	0	0.98551351	0.8926658	-0.98551351	-0.8926658	0.25465542	0.32653949	0.37119555	0.36685961	33.491833	15.004698	19.270084	17.061544	0	0	17.238026	0	0	10.324173	12.949531	14.708499	0	0	24.509808	33.211121	0	36.764713	0	0	0	0	0	19.249496	13.566921	6.6511192	7.7675405	0.70868194	0.68757242	0.37800288	0.6152603	0.19421594	0.14375429	0.29131806	0.31242761	0.62199712	0.3847397	0.097102135	0.16867331	94.50975	102.04208	50.410423	91.310295	25.900616	21.334461	38.850147	46.367134	82.949471	57.098915	12.949531	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	4.7397022	1.8891366	-32771.039	-38253.258	-145999.69	-179469.69	-6.7729001	-73.368767	-9.90623	-9.7938099	9.90623	9.7938099	-0.71257001	-0.37024	542.41687	639.83118	130.11665	222.7169	412.30026	418.83618	542.41687	638.10931	197.73007	279.03186	344.68683	359.04367	0	1.7556747	133.35989	148.40921	133.35989	148.40921	3	3	0	0	2.1074669	2.1678233	1	1	0.55555558	0	0.1805	1.69322	32.897186	0	22.044313	7.7454643	0	0	0	25.385227	27.047791	30.233366	0	0	0	0	69.71508	70.572739	0	0	0	33.326015	3.27549	3.8138299	23.862217	23.862217	16.78553	0	0	25.385227	3.185575	6.37115	32.897186	0	69.71508	70.572739	5.2587838	7.7454643	0	33.326015	2.0420659	1.8932508	1.3025495	1.6978197	0	0.29544866	55.98	37.299999	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.1508632	6.0047355	6.3392239	133.35989	148.40921	160.07373	187.42935	117	135	140.42427	157.06467	19.249496	0	17.742489	0	74.424538	97.059509	12.949531	14.708499	36.991985	27.133842	3.612499	5.5805168	0.12377411	0.35614181	3.1890612	2.9065828	2.6258137	2.1691134	1.7104517	1.0694467	0.82549554	0.3900691	0.39533731	0.15779102	0.1482152	0.047549129	0.046091057	0.004625205	0.008380407	0	355.625	435.875	204	246	144.875	183.125	123.125	158.75	105.625	128.25	83.875	100.75	55.125	51.875	32.75	24.625	0.5	6.5954528	0.5	1.118034	0.70710677	6.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	-2.1149278	-2.0997777	-2.1048591	-2.0973504	-2.0799923	-2.0967	-6.5161648	-5.3786516	-6.3657374	-5.3726673	-6.2265058	-5.1760702	1.1464545	1.1370149	201.25	156.375	234.25	206.625	169.375	118.625	66.875	37.875	29.25	13.375	9.5	4.125	3.125	0.5	0.75	0	0.24158758	0.079180889	0.082233503	0.026771653	1.2038836	1.176206	1.099201	1.0688057	1.2631916	1.1692849	1.4756734	1.4372983	1.5990992	1.7653873	1.5005269	1.8103273	0.68904907	0.85320377	0.50602162	0.083212785	0.5398705	0.55269569	1.2330121	1.9401083	1.7755965	3.12429	2.220608	4.0044117	2.3615866	4.4140959	2.9910653	5.0327959	4.9012961	4.9722948	5.0911222	0	1.2177508	1.2842474	252.72003	274.18784	307.75	352.125	743.75	636.875	462.375	327.375	235	135.25	86.25	41.625	35	14.5	10.125	4.25	3.125	0.5	0.75	0	542.5	480.5	228.125	120.75	65.625	16.625	19.375	3.75	5.75	1.125	0.625	0.125	0	0	122.127	136.14999	88	114	9	12	40	46
Nicotinamide	3-methylbenzoic acid	Yes	OP	O=C(N)c1cnccc1	O=C(O)c1cc(C)ccc1	4.8440557	2.3457303	-36547.211	-40948.426	-151481.92	-180549.94	-5.6299901	-75.372688	-10.21356	-9.7344103	10.21356	9.7344103	-0.53390002	-0.41685	17.562757	21.018345	287.13	317.61407	287.13	317.61407	1	1	1	1	0	0	0	0	2	2	6	6	15	18	1	2	3	4	9	10	5	7	25.583809	25.058651	1.7055873	1.3921472	6	8	0	0	0	6	8	0	2	0	1	2	0	0	0	2.2906082	2.3725212	-2.1589699	-2.2788603	-0.62381202	-0.58781713	0.68211764	0.63755804	2.1664906	2.2490211	-2.4583852	-2.1679499	-0.56439537	-0.49177468	0.71842331	0.69904935	2.1893809	2.3768134	-1.8447622	-1.9890242	-0.46526816	-0.41819134	0.83030713	0.77312249	2.4712925	2.5513504	8.1772423	9.7036562	1	1	0.11111111	0.1	6	6	15	18	1	1	9	10	2	2	1	1	0.11111111	0.1	8	11	0	0	6.6902347	7.5604777	4.7422132	5.6648631	3.309401	4.809401	3.9831276	5.5604777	4.3045306	4.6983771	2.5032139	2.9990981	1.4940169	2.5713673	2.1498299	3.5436769	0	0	0	0	1.0438205	0.9928897	0.76294214	0.72640705	5	5	2.1806922	7.792253	1.8031515	3.9879444	-15.657108	-11.523096	-10.385981	-5.6796594	3.56E-14	-1.23E-14	0	0	5.67E+13	8.05E+10	-0.86210203	-2.7728186	5.67E+13	8.05E+10	-16.605875	-9.4918451	5.5696397	3.0237281	5.1829023	11.097814	5.193882	6.4602399	5.2711272	5.8434367	-0.81681919	-0.75899488	-0.40731949	-0.41007844	0.11174672	0.10367339	1.91699	2.0669293	-1.3703494	-0.85414499	-0.32095507	-0.29831246	0.17140639	0.1732959	1.9537442	2.1786354	-0.42865223	-0.47910434	-0.21854979	-0.21368495	0.22733672	0.20724915	2.2028608	2.3551476	0	0.017204659	3.9407897	2.2947936	6.7967381	4.9187646	2.1418805	2.0916965	0.27291435	1.5755579	0.2737259	1.8365581	-1.0169427	-1.85755	0	0	4.265945	4.2130013	3.4637413	3.881639	0.001891031	-0.99534577	14	4.6698728	9.7224798	14	1.0138421	1.03008	0.001128433	3.2013936	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.2856274	5.5951948	1.8080455	2.2441437	1.0337174	1.4463648	0.86095661	1.2556422	3	2	2	1	0	0	-0.384	1.918	-0.37886	-1.8282	4.6365943	2.2537937	-36619.691	-41063.898	-151000.75	-179690.89	-3.0801301	-73.346039	-10.03063	-9.6451597	10.03063	9.6451597	-0.69957	-0.52237999	3.4348791	3.902669	0	0.23988311	0.26179397	0.76011688	0.74254757	6	6	1	1	1	1	0	0	0.98551351	0.89071107	-0.98551351	-0.89071107	0.25465542	0.32697934	0.37119555	0.36767191	33.491833	15.004698	19.270084	17.061544	0	0	17.238026	0	0	10.324173	12.949531	14.708499	0	0	24.509808	45.466026	0	24.509808	0	0	0	0	0	19.249496	13.566921	6.6511192	7.7675405	0.70868194	0.68757242	0.37800288	0.6152603	0.19421594	0.14375429	0.29131806	0.31242761	0.62199712	0.3847397	0.097102135	0.16867331	94.50975	102.04208	50.410423	91.310295	25.900616	21.334461	38.850147	46.367134	82.949471	57.098915	12.949531	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	4.7397022	2.2536807	-32771.039	-38255.441	-145999.69	-176494	-6.7729001	-75.553513	-9.90623	-9.8126602	9.90623	9.8126602	-0.71257001	-0.49136001	542.41687	729.58112	130.11665	190.58623	412.30026	540.57526	542.41687	728.00079	197.73007	212.19759	344.68683	515.80316	0	1.5804119	133.35989	148.40921	133.35989	148.40921	3	3	0	0	2.1074669	2.3148773	1	1	0.55555558	0	0.1805	1.69322	32.897186	0	22.044313	7.7454643	0	0	0	25.385227	27.047791	30.233366	0	0	0	0	69.71508	70.572739	0	0	0	33.326015	3.27549	3.8138299	23.862217	23.862217	16.78553	0	0	25.385227	3.185575	6.37115	32.897186	0	69.71508	70.572739	5.2587838	7.7454643	0	33.326015	2.0420659	2.249748	1.3025495	1.4591824	0	0.29509166	55.98	37.299999	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.2245147	6.0047355	6.3255587	133.35989	148.40921	160.07373	187.42935	117	137.125	140.42427	160.46295	19.249496	0	17.742489	0	74.424538	97.059509	12.949531	14.708499	36.991985	27.133842	3.612499	5.4185605	0.12377411	0.24381192	3.1890612	2.8977411	2.6258137	2.0171468	1.7104517	1.1084774	0.82549554	0.46454155	0.39533731	0.19880664	0.1482152	0.048538003	0.046091057	0.005392788	0.008380407	0	355.625	426.125	204	243.125	144.875	188.125	123.125	166.625	105.625	148	83.875	105.625	55.125	55.625	32.75	28.5	0.5	0.5	0.5	6.5	0.70710677	6.5192022	0.5	1.118034	0.5	0.5	0.70710677	0.70710677	-2.1149278	-2.0585947	-2.1048591	-2.0443769	-2.0799923	-2.033746	-6.5161648	-5.2037349	-6.3657374	-5.1845617	-6.2265058	-5.1748896	1.1464545	1.1645131	201.25	179	234.25	214.125	169.375	140.375	66.875	46.75	29.25	17.25	9.5	3.875	3.125	0.625	0.75	0	0.24158758	0.095016614	0.082233503	0.023255814	1.2038836	1.2504904	1.099201	1.1990354	1.2631916	1.3696629	1.4756734	1.6648248	1.5990992	1.8764578	1.5005269	1.6103327	0.68904907	0.91204768	0.50602162	0.55457705	0.5398705	0.66302377	1.2330121	2.1146455	1.7755965	3.0531223	2.220608	3.6885462	2.3615866	4.0723929	2.9910653	5.2195187	4.9012961	5.391602	5.0911222	0	1.2177508	1.2614437	252.72003	284.19815	307.75	358.5	743.75	662.5	462.375	344	235	155.25	86.25	50.625	35	17.875	10.125	3.875	3.125	0.625	0.75	0	542.5	483.5	228.125	129.875	65.625	14.875	19.375	3.875	5.75	0.625	0.625	0	0	0	122.127	136.14999	88	117	9	11	40	46
Nicotinamide	4-methylbenzoic acid	Yes	OP	O=C(N)c1cnccc1	O=C(O)c1ccc(C)cc1	4.8440557	2.7964301	-36547.211	-40948.895	-151481.92	-179797.78	-5.6299901	-75.838829	-10.21356	-9.8258801	10.21356	9.8258801	-0.53390002	-0.46404999	17.562757	21.018345	287.13	320.60037	287.13	320.60037	1	1	1	1	0	0	0	0	2	2	6	6	15	18	1	2	3	4	9	10	5	7	25.583809	25.058651	1.7055873	1.3921472	6	8	0	0	0	6	8	0	2	0	1	2	0	0	0	2.2906082	2.3101141	-2.1589699	-2.27864	-0.62381202	-0.60994148	0.68211764	0.6534192	2.1664906	2.2438807	-2.4583852	-2.1616442	-0.56439537	-0.51458442	0.71842331	0.71033216	2.1893809	2.3764119	-1.8447622	-1.9878585	-0.46526816	-0.42967278	0.83030713	0.79046726	2.4712925	2.5476093	8.1772423	9.7036562	1	1	0.11111111	0.1	6	6	15	18	1	1	9	10	2	2	1	1	0.11111111	0.1	8	11	0	0	6.6902347	7.5604777	4.7422132	5.6648631	3.309401	4.809401	3.9831276	5.5604777	4.3045306	4.6983771	2.5032139	2.9990981	1.4940169	2.5713673	2.1498299	3.5436769	0	0	0	0	1.0438205	0.99926603	0.76294214	0.72640705	5	6	2.1806922	7.6625547	1.8031515	4.0178943	-15.657108	-11.703471	-10.385981	-5.8218293	3.56E-14	4.68E-14	0	0	5.67E+13	1.30E+10	-0.86210203	-2.8278949	5.67E+13	1.30E+10	-16.605875	-9.5515213	5.5696397	2.993613	5.1829023	11.088458	5.193882	6.4728765	5.2711272	5.8816419	-0.81681919	-0.76092237	-0.40731949	-0.42253673	0.11174672	0.10562832	1.91699	2.061069	-1.3703494	-0.8541218	-0.32095507	-0.30489099	0.17140639	0.17916173	1.9537442	2.1751938	-0.42865223	-0.47876453	-0.21854979	-0.22336918	0.22733672	0.21619597	2.2028608	2.349946	0	0.014920024	3.9407897	2.2947257	6.7967381	4.9204535	2.1418805	2.0932884	0.27291435	1.5752028	0.2737259	1.8361248	-1.0169427	-1.8569556	0	0	4.265945	4.2130013	3.4637413	3.881639	0.001891031	-0.99534994	14	4.6694822	9.7224798	14	1.0138421	1.030057	0.001128433	3.2019267	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.2856274	5.5951948	1.8080455	2.2441437	1.0337174	1.4463648	0.86095661	1.2556422	3	2	2	1	0	0	-0.384	1.881	-0.37886	-1.8282	4.6365943	2.3255525	-36619.691	-41064.078	-151000.75	-178928.86	-3.0801301	-73.524628	-10.03063	-9.7383804	10.03063	9.7383804	-0.69957	-0.59603	3.4348791	3.902669	0	0.23988311	0.17459813	0.76011688	0.8294971	6	6	1	1	1	1	0	0	0.98551351	0.89049762	-0.98551351	-0.89049762	0.25465542	0.32704854	0.37119555	0.36776012	33.491833	15.004698	19.270084	17.061544	0	0	17.238026	0	0	10.324173	12.949531	14.708499	0	0	24.509808	43.257484	0	26.718348	0	0	0	0	0	19.249496	13.566921	6.6511192	7.7675405	0.70868194	0.68757242	0.37800288	0.6152603	0.19421594	0.14375429	0.29131806	0.31242761	0.62199712	0.3847397	0.097102135	0.16867331	94.50975	102.04208	50.410423	91.310295	25.900616	21.334461	38.850147	46.367134	82.949471	57.098915	12.949531	25.032671	0.40000001	0.5	0.66666669	1	4.7397022	2.6035209	-32771.039	-38255.641	-145999.69	-175803.05	-6.7729001	-75.754318	-9.90623	-9.8654499	9.90623	9.8654499	-0.71257001	-0.52181	542.41687	773.37054	130.11665	134.75313	412.30026	640.19769	542.41687	771.79022	197.73007	252.89268	344.68683	518.8974	0	1.5804119	133.35989	148.40921	133.35989	148.40921	3	3	0	0	2.1074669	2.3833344	1	1	0.55555558	0	0.1805	1.69322	32.897186	0	22.044313	7.7454643	0	0	0	25.385227	27.047791	30.233366	0	0	0	0	69.71508	70.572739	0	0	0	33.326015	3.27549	3.8138299	23.862217	23.862217	16.78553	0	0	25.385227	3.185575	6.37115	32.897186	0	69.71508	70.572739	5.2587838	7.7454643	0	33.326015	2.0420659	2.4158368	1.3025495	1.2841228	0	0.29508856	55.98	37.299999	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.3442218	6.0047355	6.3056221	133.35989	148.40921	160.07373	187.42935	117	136.25	140.42427	159.22061	19.249496	0	17.742489	0	74.424538	97.059509	12.949531	14.708499	36.991985	27.133842	3.612499	5.8408322	0.12377411	0.2500667	3.1890612	2.9188821	2.6258137	2.0845656	1.7104517	1.1145234	0.82549554	0.45748779	0.39533731	0.19994889	0.1482152	0.043704011	0.046091057	0.007484135	0.008380407	0	355.625	432.375	204	246.25	144.875	187.75	123.125	165.625	105.625	146.875	83.875	107.5	55.125	59.75	32.75	30.25	0.5	0.5	0.5	6.5	0.70710677	6.5192022	0.5	1	0.5	0.5	0.70710677	1.118034	-2.1149278	-2.0467517	-2.1048591	-2.0392938	-2.0799923	-2.0254707	-6.5161648	-5.25459	-6.3657374	-5.2545552	-6.2265058	-5.1517811	1.1464545	1.1657606	201.25	186.75	234.25	220.75	169.375	140.5	66.875	46.625	29.25	16.875	9.5	3.25	3.125	0.875	0.75	0	0.24158758	0.095872171	0.082233503	0.020377358	1.2038836	1.2561911	1.099201	1.2327484	1.2631916	1.5230179	1.4756734	1.818468	1.5990992	2.0462432	1.5005269	1.5046934	0.68904907	0.83231711	0.50602162	0.59155208	0.5398705	0.71614516	1.2330121	2.1535623	1.7755965	3.2272201	2.220608	3.9904416	2.3615866	4.3184867	2.9910653	5.2282104	4.9012961	5.6099572	5.0911222	0	1.2177508	1.2577461	252.72003	283.44354	307.75	356.5	743.75	671.125	462.375	351.5	235	154.625	86.25	50.375	35	18	10.125	3.375	3.125	0.875	0.75	0	542.5	484.375	228.125	130.75	65.625	14.125	19.375	3.75	5.75	1.125	0.625	0.125	0	0	122.127	136.14999	88	120	9	11	40	46
Nicotinamide	2-nitrobenzamide	No	OP	O=C(N)c1cnccc1	O=[N+]([O-])c1c(C(=O)N)cccc1	4.8440557	6.6256027	-36547.211	-54203.668	-151481.92	-251577.67	-5.6299901	-6.9549298	-10.21356	-10.74602	10.21356	10.74602	-0.53390002	-1.1318901	17.562757	20.926758	287.13	322.53464	287.13	322.53464	1	1	1	1	0	0	0	0	2	1	6	6	15	18	1	1	3	2	9	12	5	7	25.583809	33.142502	1.7055873	1.8412502	6	7	0	0	0	6	6	0	2	2	1	3	0	0	0	2.2906082	2.5854459	-2.1589699	-2.1676178	-0.62381202	-0.58470666	0.68211764	0.64413494	2.1664906	2.2776952	-2.4583852	-2.4576108	-0.56439537	-0.50321871	0.71842331	0.70968896	2.1893809	2.3234222	-1.8447622	-1.8986244	-0.46526816	-0.43669635	0.83030713	0.78885633	2.4712925	2.5275078	8.1772423	8.1132421	1	2	0.11111111	0.16666667	6	6	15	18	1	2	9	12	2	2	1	2	0.11111111	0.16666667	8	10	0	0	6.6902347	9.1378279	4.7422132	6.0587096	3.309401	3.809401	3.9831276	4.5604777	4.3045306	5.6258979	2.5032139	3.1589048	1.4940169	2.0773504	2.1498299	2.9831634	0	0	0	0	1.0438205	1.1898729	0.76294214	0.86057937	5	5	2.1806922	14.293278	1.8031515	5.4124789	-15.657108	-16.835554	-10.385981	-5.8081474	3.56E-14	0.000129204	0	0	5.67E+13	2.29E+09	-0.86210203	-3.4751968	5.67E+13	2.29E+09	-16.605875	-17.98315	5.5696397	3.9738874	5.1829023	12.146917	5.193882	10.71493	5.2711272	11.027407	-0.81681919	-0.8160646	-0.40731949	-0.44559866	0.11174672	0.090237387	1.91699	2.1032467	-1.3703494	-1.3703469	-0.32095507	-0.27061343	0.17140639	0.16303998	1.9537442	2.1583867	-0.42865223	-0.49122706	-0.21854979	-0.20506467	0.22733672	0.22058716	2.2028608	2.3523178	0	0.044073656	3.9407897	4.7687407	6.7967381	7.1835566	2.1418805	2.3787475	0.27291435	1.1213793	0.2737259	1.1213793	-1.0169427	-1.890115	0	0	4.265945	5.4585238	3.4637413	4.2686186	0.001891031	0	14	14	9.7224798	14	1.0138421	1	0.001128433	0	7.1111112	10.083333	3.2396693	4.296875	2	2.4930749	4.2856274	6.4012899	1.8080455	2.5998101	1.0337174	1.4517874	0.86095661	1.3868449	3	5	2	2	0	0	-0.384	0.78200001	-0.37886	-2.4272299	4.6365943	6.4592452	-36619.691	-54342.645	-151000.75	-249873.31	-3.0801301	3.5044701	-10.03063	-10.57882	10.03063	10.57882	-0.69957	-1.26643	3.4348791	4.1123996	1	0.23988311	0.49915338	0.76011688	0.57900065	6	6	1	1	1	2	0	0	0.98551351	1.308681	-0.98551351	-1.308681	0.25465542	0.21652886	0.37119555	0.27942193	33.491833	12.254904	19.270084	21.089579	0	2.2085397	17.238026	17.238026	0	0	12.949531	19.649082	0	0	24.509808	12.254904	0	24.509808	0	0	0	0	0	19.249496	47.497971	6.6511192	6.6511192	0.70868194	0.54823142	0.37800288	0.5565449	0.19421594	0.33148324	0.29131806	0.45176858	0.62199712	0.44345507	0.097102135	0.12028533	94.50975	89.555756	50.410423	90.913803	25.900616	54.14909	38.850147	73.798172	82.949471	72.440132	12.949531	19.649082	0.40000001	0.40000001	0.66666669	0.66666669	4.7397022	6.2563767	-32771.039	-48984.035	-145999.69	-243008.92	-6.7729001	-19.508221	-9.90623	-10.04003	9.90623	10.04003	-0.71257001	-1.21279	542.41687	851.1109	130.11665	408.85794	412.30026	474.26108	542.41687	819.10278	197.73007	407.45297	344.68683	407.30618	0	36.351753	133.35989	163.35393	133.35989	163.35393	3	3	0	1	2.1074669	2.2633994	1	1	0.55555558	0.083333336	0.1805	0.69370002	32.897186	32.897186	22.044313	12.344399	0	0	0	50.935009	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	2.7567475	3.27549	4.1614299	23.862217	30.947832	16.78553	0	0	50.935009	3.185575	3.185575	32.897186	35.653934	69.71508	70.572739	5.2587838	5.2587838	0	0	2.0420659	1.9847109	1.3025495	1.6159436	0	0.41666481	55.98	88.910004	0.7642045	0.65002245	4.1699252	4.5849624	2.1498685	2.2819316	6.0047355	6.8899331	133.35989	163.35393	160.07373	193.05133	117	139.625	140.42427	166.9099	19.249496	13.566921	17.742489	17.742489	74.424538	76.170105	12.949531	46.880581	36.991985	31.30941	3.612499	5.0558538	0.12377411	0.123343	3.1890612	2.9921572	2.6258137	2.4681861	1.7104517	1.6658821	0.82549554	0.87965935	0.39533731	0.38592207	0.1482152	0.1280261	0.046091057	0.044424273	0.008380407	0.010351541	355.625	428.5	204	229.875	144.875	165.25	123.125	140	105.625	117.25	83.875	91.75	55.125	54	32.75	27.625	0.5	1.8708287	0.5	0.5	0.70710677	1.5	0.5	0.70710677	0.5	0.5	0.70710677	0.5	-2.1149278	-2.2940843	-2.1048591	-2.2879503	-2.0799923	-2.2837274	-6.5161648	-6.5603542	-6.3657374	-6.4750438	-6.2265058	-6.4028258	1.1464545	1.168588	201.25	160.875	234.25	221.625	169.375	192.75	66.875	84.375	29.25	29.5	9.5	10.25	3.125	3.75	0.75	0.875	0.24158758	0.22163388	0.082233503	0.08392857	1.2038836	1.5142655	1.099201	1.5502462	1.2631916	1.7583662	1.4756734	2.0697594	1.5990992	2.3855202	1.5005269	2.4948964	0.68904907	1.5629469	0.50602162	0.85627556	0.5398705	0.60167998	1.2330121	1.5141116	1.7755965	2.1461599	2.220608	2.6936998	2.3615866	3.3766644	2.9910653	4.0972476	4.9012961	5.150949	5.0911222	4.9618278	1.2177508	1.2784475	252.72003	294.98669	307.75	377.125	743.75	801.875	462.375	509.625	235	278	86.25	108.25	35	36.625	10.125	11.75	3.125	3.75	0.75	0.875	542.5	641	228.125	288	65.625	85.25	19.375	23.875	5.75	7.125	0.625	1.5	0	0	122.127	166.136	88	188	9	16	40	56
Nicotinamide	3-nitrobenzamide	Yes	OP	O=C(N)c1cnccc1	O=[N+]([O-])c1cc(C(=O)N)ccc1	4.8440557	1.6988782	-36547.211	-54207.766	-151481.92	-243884.5	-5.6299901	-11.21342	-10.21356	-10.84908	10.21356	10.84908	-0.53390002	-1.3331	17.562757	20.926758	287.13	323.77954	287.13	323.77954	1	1	1	1	0	0	0	0	2	1	6	6	15	18	1	1	3	2	9	12	5	7	25.583809	33.142502	1.7055873	1.8412502	6	7	0	0	0	6	6	0	2	2	1	3	0	0	0	2.2906082	2.4419808	-2.1589699	-2.173847	-0.62381202	-0.62150639	0.68211764	0.67570043	2.1664906	2.25317	-2.4583852	-2.4579301	-0.56439537	-0.55475259	0.71842331	0.71831417	2.1893809	2.3223822	-1.8447622	-1.8940754	-0.46526816	-0.46047983	0.83030713	0.82815611	2.4712925	2.5200059	8.1772423	8.1132421	1	2	0.11111111	0.16666667	6	6	15	18	1	2	9	12	2	2	1	2	0.11111111	0.16666667	8	10	0	0	6.6902347	9.1378279	4.7422132	6.0587096	3.309401	3.809401	3.9831276	4.5604777	4.3045306	5.6090608	2.5032139	3.1529217	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0438205	1.1782695	0.76294214	0.86057937	5	6	2.1806922	24.679375	1.8031515	5.3885832	-15.657108	-0.70969123	-10.385981	8.9730453	3.56E-14	4.72E-14	0	0	5.67E+13	2.36E+12	-0.86210203	-2.6661816	5.67E+13	2.36E+12	-16.605875	-14.872872	5.5696397	3.9061027	5.1829023	7.9298868	5.193882	6.411644	5.2711272	9.6827364	-0.81681919	-0.81673664	-0.40731949	-0.45229775	0.11174672	0.10782415	1.91699	2.0880406	-1.3703494	-1.3703321	-0.32095507	-0.30003044	0.17140639	0.17246847	1.9537442	2.1528516	-0.42865223	-0.49124217	-0.21854979	-0.21768905	0.22733672	0.22797954	2.2028608	2.3436308	0	0	3.9407897	4.8324347	6.7967381	7.4588933	2.1418805	2.7959349	0.27291435	1.0204688	0.2737259	1.0204688	-1.0169427	-1.8200525	0	0	4.265945	5.452817	3.4637413	4.2678523	0.001891031	0	14	14	9.7224798	14	1.0138421	1	0.001128433	0	7.1111112	10.083333	3.2396693	4.296875	2	2.7777777	4.2856274	6.4012899	1.8080455	2.5998101	1.0337174	1.6175778	0.86095661	1.3868449	3	5	2	2	0	0	-0.384	0.82099998	-0.37886	-2.4272299	4.6365943	4.3118911	-36619.691	-54342.438	-151000.75	-242604.73	-3.0801301	3.4693201	-10.03063	-10.63514	10.03063	10.63514	-0.69957	-1.46163	3.4348791	4.1086617	1	0.23988311	0.24669982	0.76011688	0.75330019	6	6	1	1	1	2	0	0	0.98551351	1.2539902	-0.98551351	-1.2539902	0.25465542	0.21679081	0.37119555	0.2917538	33.491833	26.718348	19.270084	21.089579	0	0	17.238026	17.238026	0	12.949531	12.949531	6.6995511	0	0	24.509808	12.254904	0	12.254904	0	0	0	0	0	19.249496	47.497971	6.6511192	6.6511192	0.70868194	0.54823142	0.37800288	0.48152435	0.19421594	0.33148324	0.29131806	0.45176858	0.62199712	0.51847565	0.097102135	0.12028533	94.50975	89.555756	50.410423	78.658897	25.900616	54.14909	38.850147	73.798172	82.949471	84.69503	12.949531	19.649082	0.40000001	0.5	0.66666669	1	4.7397022	1.7068863	-32771.039	-48986.438	-145999.69	-236079.95	-6.7729001	-22.33033	-9.90623	-10.13313	9.90623	10.13313	-0.71257001	-1.4018	542.41687	1092.3618	130.11665	269.48547	412.30026	822.8764	542.41687	1092.3618	197.73007	646.61633	344.68683	445.74557	0	0	133.35989	163.35393	133.35989	163.35393	3	3	0	1	2.1074669	2.5641971	1	1	0.55555558	0.83333331	0.1805	0.69370002	32.897186	32.897186	22.044313	12.344399	0	0	0	50.935009	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	2.7567475	3.27549	4.1614299	23.862217	30.947832	16.78553	0	0	50.935009	3.185575	3.185575	32.897186	35.653934	69.71508	70.572739	5.2587838	5.2587838	0	0	2.0420659	2.1412246	1.3025495	1.5986793	0	0	55.98	88.910004	0.7642045	0.65002245	4.1699252	4.5849624	2.1498685	2.4735358	6.0047355	6.8644905	133.35989	163.35393	160.07373	193.05133	117	141	140.42427	166.01479	19.249496	13.566921	17.742489	17.742489	74.424538	76.170105	12.949531	46.880581	36.991985	31.30941	3.612499	3.694813	0.12377411	0.1511718	3.1890612	3.0448763	2.6258137	2.6669593	1.7104517	1.9885854	0.82549554	0.75326246	0.39533731	0.33807263	0.1482152	0.13816914	0.046091057	0.053839933	0.008380407	0.010915558	355.625	475.625	204	274.75	144.875	193.25	123.125	153	105.625	122.875	83.875	99.375	55.125	74.375	32.75	50.125	0.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.5	0.5	0.70710677	0.70710677	0.5	-2.1149278	-2.3575728	-2.1048591	-2.3566287	-2.0799923	-2.3411868	-6.5161648	-6.4468808	-6.3657374	-6.4282165	-6.2265058	-6.37819	1.1464545	1.1805631	201.25	194.25	234.25	262.125	169.375	204.875	66.875	71.375	29.25	27.5	9.5	10.875	3.125	4.125	0.75	0.875	0.24158758	0.17464425	0.082233503	0.080065362	1.2038836	0.57567871	1.099201	0.5267629	1.2631916	0.5408482	1.4756734	0.61664093	1.5990992	0.73467475	1.5005269	0.62274456	0.68904907	0.22062442	0.50602162	0.32326806	0.5398705	0.50560689	1.2330121	0.78861183	1.7755965	1.1112779	2.220608	2.2359369	2.3615866	3.1721296	2.9910653	4.4620953	4.9012961	4.9775376	5.0911222	5.9688025	1.2177508	1.2664576	252.72003	298.47034	307.75	378	743.75	851.875	462.375	552.25	235	288	86.25	93.125	35	33.75	10.125	12.25	3.125	4.125	0.75	0.875	542.5	657.625	228.125	290.125	65.625	83.125	19.375	21.75	5.75	6.25	0.625	1.375	0	0	122.127	166.136	88	197	9	15	40	56
Nicotinamide	4-nitrobenzamide	Yes	OP	O=C(N)c1cnccc1	O=[N+]([O-])c1ccc(C(=O)N)cc1	4.8440557	4.8000274	-36547.211	-54207.488	-151481.92	-241813.5	-5.6299901	-10.93392	-10.21356	-10.79514	10.21356	10.79514	-0.53390002	-1.4876699	17.562757	20.926758	287.13	324.35437	287.13	324.35437	1	1	1	1	0	0	0	0	2	1	6	6	15	18	1	1	3	2	9	12	5	7	25.583809	33.142502	1.7055873	1.8412502	6	7	0	0	0	6	6	0	2	2	1	3	0	0	0	2.2906082	2.3313606	-2.1589699	-2.1757815	-0.62381202	-0.64740723	0.68211764	0.69959992	2.1664906	2.2460606	-2.4583852	-2.4579799	-0.56439537	-0.56862271	0.71842331	0.73025155	2.1893809	2.3220718	-1.8447622	-1.8926876	-0.46526816	-0.48018011	0.83030713	0.85949534	2.4712925	2.5178497	8.1772423	8.1132421	1	2	0.11111111	0.16666667	6	6	15	18	1	2	9	12	2	2	1	2	0.11111111	0.16666667	8	10	0	0	6.6902347	9.1378279	4.7422132	6.0587096	3.309401	3.809401	3.9831276	4.5604777	4.3045306	5.6090608	2.5032139	3.1529217	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0438205	1.1761841	0.76294214	0.86057937	5	7	2.1806922	30.504381	1.8031515	5.3559251	-15.657108	5.5444455	-10.385981	15.26415	3.56E-14	9.53E-15	0	0	5.67E+13	7.41E+09	-0.86210203	-2.7887733	5.67E+13	7.41E+09	-16.605875	-15.445604	5.5696397	3.9600785	5.1829023	7.9010439	5.193882	5.9242277	5.2711272	9.7197046	-0.81681919	-0.81670791	-0.40731949	-0.4464919	0.11174672	0.11016829	1.91699	2.0816998	-1.3703494	-1.37033	-0.32095507	-0.30069253	0.17140639	0.17799145	1.9537442	2.1499765	-0.42865223	-0.49113113	-0.21854979	-0.22696163	0.22733672	0.23406	2.2028608	2.3393211	0	0	3.9407897	4.8434176	6.7967381	7.5103564	2.1418805	2.8808727	0.27291435	1.0043944	0.2737259	1.0043944	-1.0169427	-1.8078282	0	0	4.265945	5.4564285	3.4637413	4.2683372	0.001891031	0	14	14	9.7224798	14	1.0138421	1	0.001128433	0	7.1111112	10.083333	3.2396693	4.296875	2	2.7777777	4.2856274	6.4012899	1.8080455	2.5998101	1.0337174	1.6175778	0.86095661	1.3868449	3	5	2	2	0	0	-0.384	0.78399998	-0.37886	-2.4272299	4.6365943	4.4349551	-36619.691	-54344.547	-151000.75	-240511.95	-3.0801301	1.3591599	-10.03063	-10.57996	10.03063	10.57996	-0.69957	-1.35111	3.4348791	4.1086617	1	0.23988311	0.13974147	0.76011688	0.86025852	6	6	1	1	1	2	0	0	0.98551351	1.2364148	-0.98551351	-1.2364148	0.25465542	0.21931531	0.37119555	0.29590288	33.491833	26.718348	19.270084	21.089579	0	0	17.238026	17.238026	0	12.949531	12.949531	6.6995511	0	0	24.509808	24.509808	0	0	0	0	0	0	0	19.249496	47.497971	6.6511192	6.6511192	0.70868194	0.54823142	0.37800288	0.48152435	0.19421594	0.33148324	0.29131806	0.45176858	0.62199712	0.51847565	0.097102135	0.12028533	94.50975	89.555756	50.410423	78.658897	25.900616	54.14909	38.850147	73.798172	82.949471	84.69503	12.949531	19.649082	0.40000001	0.42857143	0.66666669	0.75	4.7397022	4.4665523	-32771.039	-48985.449	-145999.69	-233897.09	-6.7729001	-21.339161	-9.90623	-10.20824	9.90623	10.20824	-0.71257001	-1.60325	542.41687	1222.7729	130.11665	170.87209	412.30026	1051.9009	542.41687	1222.7729	197.73007	352.40723	344.68683	870.36572	0	0	133.35989	163.35393	133.35989	163.35393	3	4	0	1	2.1074669	2.7129455	1	1	0.55555558	0.083333336	0.1805	0.69370002	32.897186	32.897186	22.044313	12.344399	0	0	0	50.935009	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	2.7567475	3.27549	4.1614299	23.862217	30.947832	16.78553	0	0	50.935009	3.185575	3.185575	32.897186	35.653934	69.71508	70.572739	5.2587838	5.2587838	0	0	2.0420659	2.401618	1.3025495	1.3493451	0	0	55.98	88.910004	0.7642045	0.65002245	4.1699252	4.5849624	2.1498685	2.6133058	6.0047355	6.8320513	133.35989	163.35393	160.07373	193.05133	117	141.25	140.42427	164.69667	19.249496	13.566921	17.742489	17.742489	74.424538	76.170105	12.949531	46.880581	36.991985	31.30941	3.612499	3.5784836	0.12377411	0.16889441	3.1890612	3.1004405	2.6258137	2.827431	1.7104517	2.2697856	0.82549554	0.70395321	0.39533731	0.27885354	0.1482152	0.09179344	0.046091057	0.040896963	0.008380407	0.007388825	355.625	465.875	204	272.5	144.875	188.875	123.125	143.25	105.625	110.375	83.875	86.625	55.125	71.375	32.75	52.5	0.5	0.5	0.5	0.5	0.70710677	1	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.1149278	-2.3218033	-2.1048591	-2.3133585	-2.0799923	-2.3071356	-6.5161648	-6.5177035	-6.3657374	-6.3663292	-6.2265058	-6.2670679	1.1464545	1.180208	201.25	196.25	234.25	284.5	169.375	231.75	66.875	61.625	29.25	22.25	9.5	7	3.125	2.875	0.75	0.75	0.24158758	0.1482462	0.082233503	0.05322862	1.2038836	0.46934873	1.099201	0.40426195	1.2631916	0.34260961	1.4756734	0.26820734	1.5990992	0.24410039	1.5005269	0.33411768	0.68904907	0.30066925	0.50602162	0.34473112	0.5398705	0.38709337	1.2330121	0.38656434	1.7755965	0.47702849	2.220608	1.8248966	2.3615866	3.3124638	2.9910653	5.7887697	4.9012961	6.4371548	5.0911222	6.2822728	1.2177508	1.2640395	252.72003	297.06348	307.75	375.5	743.75	879	462.375	598.375	235	310.875	86.25	80.875	35	28	10.125	7.625	3.125	2.875	0.75	0.75	542.5	682.75	228.125	313.875	65.625	79.125	19.375	19.25	5.75	5.75	0.625	0.625	0	0	122.127	166.136	88	206	9	15	40	56
Nicotinamide	2-hydroxybenzamide	Yes	OP	O=C(N)c1cnccc1	O=C(N)c1c(O)cccc1	4.8440557	3.8896804	-36547.211	-42444.27	-151481.92	-186099.22	-5.6299901	-62.451	-10.21356	-9.2981997	10.21356	9.2981997	-0.53390002	-0.26249	17.562757	19.691551	287.13	304.73099	287.13	304.73099	1	1	1	1	0	0	0	0	2	2	6	6	15	17	1	2	3	4	9	10	5	6	25.583809	28.183899	1.7055873	1.6578765	6	7	0	0	0	6	7	0	2	1	1	2	0	0	0	2.2906082	2.4522195	-2.1589699	-2.2027767	-0.62381202	-0.65055907	0.68211764	0.69603491	2.1664906	2.2059813	-2.4583852	-2.4557157	-0.56439537	-0.58408511	0.71842331	0.73457515	2.1893809	2.3302615	-1.8447622	-1.8849934	-0.46526816	-0.47917178	0.83030713	0.85186768	2.4712925	2.5167747	8.1772423	7.950449	1	1	0.11111111	0.1	6	6	15	17	1	1	9	10	2	2	1	1	0.11111111	0.1	8	10	0	0	6.6902347	7.5604777	4.7422132	5.2422132	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.7152143	2.5032139	2.7937562	1.4940169	2.0773504	2.1498299	2.9831634	0	0	0	0	1.0438205	1.0745387	0.76294214	0.77186263	5	5	2.1806922	2.1701744	1.8031515	3.8158994	-15.657108	-18.695351	-10.385981	-14.114732	3.56E-14	-9.68E-08	0	0	5.67E+13	6.13E+11	-0.86210203	-1.8096623	5.67E+13	6.13E+11	-16.605875	-14.03807	5.5696397	4.2734489	5.1829023	10.281421	5.193882	8.1955576	5.2711272	4.5806184	-0.81681919	-0.81692779	-0.40731949	-0.45078516	0.11174672	0.11772886	1.91699	2.0157318	-1.3703494	-1.3703424	-0.32095507	-0.31586617	0.17140639	0.16726157	1.9537442	2.1292465	-0.42865223	-0.43142635	-0.21854979	-0.22720179	0.22733672	0.24721609	2.2028608	2.3062906	0	0.033031844	3.9407897	2.7533557	6.7967381	8.1365528	2.1418805	1.5079808	0.27291435	0.55775636	0.2737259	0.54074097	-1.0169427	-1.0849361	0	0	4.265945	4.4700727	3.4637413	3.7937014	0.001891031	-0.17911328	14	7.6611552	9.7224798	14	1.0138421	1.6000682	0.001128433	0.11766513	7.1111112	8.1000004	3.2396693	3.4082839	2	1.9911112	4.2856274	5.2554688	1.8080455	2.0894046	1.0337174	1.1643749	0.86095661	1.09808	3	3	2	3	0	0	-0.384	0.53899997	-0.37886	-1.27505	4.6365943	3.0096235	-36619.691	-42560.477	-151000.75	-185013.75	-3.0801301	-61.48032	-10.03063	-9.22682	10.03063	9.22682	-0.69957	-0.25106999	3.4348791	3.7460229	0	0.23988311	0.34968573	0.76011688	0.70147949	6	6	1	1	1	1	0	0	0.98551351	1.1908956	-0.98551351	-1.1908956	0.25465542	0.21159612	0.37119555	0.3071546	33.491833	0	19.270084	27.728603	0	0	17.238026	17.238026	0	10.324173	12.949531	12.949531	0	0	24.509808	24.509808	0	24.509808	0	0	0	0	0	19.249496	13.566921	6.6511192	14.418659	0.70868194	0.64708531	0.37800288	0.53017259	0.19421594	0.19267774	0.29131806	0.35291472	0.62199712	0.46982741	0.097102135	0.16023697	94.50975	93.986244	50.410423	77.005196	25.900616	27.98558	38.850147	51.259285	82.949471	68.240334	12.949531	23.273705	0.40000001	0.40000001	0.66666669	0.66666669	4.7397022	3.7320609	-32771.039	-38898.391	-145999.69	-181160.22	-6.7729001	-60.322788	-9.90623	-9.3098297	9.90623	9.3098297	-0.71257001	-0.30709001	542.41687	631.0509	130.11665	215.16501	412.30026	431.62714	542.41687	615.30969	197.73007	245.57936	344.68683	367.08542	0	18.386112	133.35989	145.24553	133.35989	145.24553	3	3	0	0	2.1074669	2.1451285	1	1	0.55555558	0.80000001	0.1805	0.49110001	32.897186	58.282413	22.044313	5.2587838	0	0	0	0	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	5.2434282	3.27549	3.6624701	23.862217	23.862217	16.78553	25.385227	0	0	3.185575	8.4290028	32.897186	32.897186	69.71508	70.572739	5.2587838	5.2587838	0	0	2.0420659	2.0326231	1.3025495	1.4519049	0	0.36942244	55.98	63.32	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.1508632	6.0047355	6.3392239	133.35989	145.24553	160.07373	177.67151	117	127.625	140.42427	151.4581	19.249496	13.566921	17.742489	17.742489	74.424538	73.901039	12.949531	12.949531	36.991985	44.876331	3.612499	4.5806756	0.12377411	0.12456848	3.1890612	3.0559583	2.6258137	2.4315512	1.7104517	1.4358132	0.82549554	0.78242755	0.39533731	0.39143828	0.1482152	0.14135075	0.046091057	0.045144577	0.008380407	0.010051499	355.625	376.75	204	211.125	144.875	154	123.125	135.75	105.625	117.625	83.875	95.25	55.125	53.125	32.75	23.5	0.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.5	0.5	0.70710677	0.70710677	0.5	-2.1149278	-2.2211437	-2.1048591	-2.2143619	-2.0799923	-2.207124	-6.5161648	-6.5745268	-6.3657374	-6.5252652	-6.2265058	-6.4645014	1.1464545	1.1542665	201.25	170.375	234.25	202	169.375	137.5	66.875	64.75	29.25	27.875	9.5	9.75	3.125	3.375	0.75	0.875	0.24158758	0.22808442	0.082233503	0.080110498	1.2038836	1.462903	1.099201	1.3723232	1.2631916	1.568203	1.4756734	1.8491687	1.5990992	2.0280559	1.5005269	1.9423763	0.68904907	1.0128306	0.50602162	0.58150959	0.5398705	0.67278636	1.2330121	1.6649978	1.7755965	2.3938844	2.220608	2.7805481	2.3615866	3.0448198	2.9910653	3.8510437	4.9012961	5.2324581	5.0911222	5.078651	1.2177508	1.2449766	252.72003	269.58337	307.75	335.625	743.75	728.75	462.375	437.5	235	221.375	86.25	91	35	35.125	10.125	10.875	3.125	3.375	0.75	0.875	542.5	558.375	228.125	235.5	65.625	83.875	19.375	26.25	5.75	7.25	0.625	1.125	0	0	122.127	137.138	88	114	9	12	40	46
Nicotinamide	4-hydroxybenzamide	Yes	OP	O=C(N)c1cnccc1	O=C(N)c1ccc(O)cc1	4.8440557	2.4667902	-36547.211	-42442.207	-151481.92	-181896.86	-5.6299901	-60.39048	-10.21356	-9.4400101	10.21356	9.4400101	-0.53390002	-0.2448	17.562757	19.691551	287.13	304.56046	287.13	304.56046	1	1	1	1	0	0	0	0	2	2	6	6	15	17	1	2	3	4	9	10	5	6	25.583809	28.183899	1.7055873	1.6578765	6	7	0	0	0	6	7	0	2	1	1	2	0	0	0	2.2906082	2.3101141	-2.1589699	-2.201519	-0.62381202	-0.66262192	0.68211764	0.69965345	2.1664906	2.1946325	-2.4583852	-2.4577262	-0.56439537	-0.59936774	0.71842331	0.76334256	2.1893809	2.3288004	-1.8447622	-1.8815364	-0.46526816	-0.48963791	0.83030713	0.8535735	2.4712925	2.5106704	8.1772423	7.950449	1	1	0.11111111	0.1	6	6	15	17	1	1	9	10	2	2	1	1	0.11111111	0.1	8	10	0	0	6.6902347	7.5604777	4.7422132	5.2422132	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.6983771	2.5032139	2.7877734	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0438205	1.0651495	0.76294214	0.77186263	5	6	2.1806922	1.1548611	1.8031515	3.8026736	-15.657108	-19.90638	-10.385981	-14.8869	3.56E-14	-9.10E-15	0	0	5.67E+13	4.59E+09	-0.86210203	-1.9877877	5.67E+13	4.59E+09	-16.605875	-16.98628	5.5696397	4.3589072	5.1829023	6.0690908	5.193882	7.8801799	5.2711272	5.0194798	-0.81681919	-0.81690359	-0.40731949	-0.46728563	0.11174672	0.1303679	1.91699	2.0074322	-1.3703494	-1.3703295	-0.32095507	-0.33330122	0.17140639	0.16353467	1.9537442	2.1231315	-0.42865223	-0.4320704	-0.21854979	-0.23780872	0.22733672	0.26457673	2.2028608	2.3000646	0	0	3.9407897	2.8099585	6.7967381	8.1847572	2.1418805	1.7553785	0.27291435	0.51300567	0.2737259	0.50539142	-1.0169427	-1.0513862	0	0	4.265945	4.4669895	3.4637413	3.7932873	0.001891031	-0.074717127	14	8.0928545	9.7224798	14	1.0138421	1.3043088	0.001128433	0.046295639	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.2856274	5.2554688	1.8080455	2.0894046	1.0337174	1.336655	0.86095661	1.09808	3	3	2	3	0	0	-0.384	0.54100001	-0.37886	-1.27505	4.6365943	2.6091383	-36619.691	-42557.301	-151000.75	-181207.13	-3.0801301	-58.82032	-10.03063	-9.2710896	10.03063	9.2710896	-0.69957	-0.41249999	3.4348791	3.7422845	0	0.23988311	0.17250219	0.76011688	0.82749778	6	6	1	1	1	1	0	0	0.98551351	1.1499745	-0.98551351	-1.1499745	0.25465542	0.21696487	0.37119555	0.31814507	33.491833	2.2085397	19.270084	25.520063	0	0	17.238026	17.238026	0	23.273705	12.949531	0	0	0	24.509808	49.019615	0	0	0	0	0	0	0	19.249496	13.566921	6.6511192	14.418659	0.70868194	0.64708531	0.37800288	0.53017259	0.19421594	0.19267774	0.29131806	0.35291472	0.62199712	0.46982741	0.097102135	0.16023697	94.50975	93.986244	50.410423	77.005196	25.900616	27.98558	38.850147	51.259285	82.949471	68.240334	12.949531	23.273705	0.40000001	0.5	0.66666669	1	4.7397022	2.6525288	-32771.039	-38897.949	-145999.69	-176888.45	-6.7729001	-59.891529	-9.90623	-9.4503202	9.90623	9.4503202	-0.71257001	-0.33405	542.41687	771.78412	130.11665	133.13446	412.30026	638.64972	542.41687	771.78412	197.73007	232.62904	344.68683	539.15509	0	0	133.35989	145.24553	133.35989	145.24553	3	3	0	0	2.1074669	2.3722968	1	1	0.55555558	0.80000001	0.1805	0.49110001	32.897186	58.282413	22.044313	5.2587838	0	0	0	0	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	5.2434282	3.27549	3.6624701	23.862217	23.862217	16.78553	25.385227	0	0	3.185575	8.4290028	32.897186	32.897186	69.71508	70.572739	5.2587838	5.2587838	0	0	2.0420659	2.2811782	1.3025495	1.3244445	0	0	55.98	63.32	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.3442218	6.0047355	6.3056221	133.35989	145.24553	160.07373	177.67151	117	128.75	140.42427	151.72018	19.249496	13.566921	17.742489	17.742489	74.424538	73.901039	12.949531	12.949531	36.991985	44.876331	3.612499	3.1693769	0.12377411	0.14660178	3.1890612	3.1302712	2.6258137	2.7731299	1.7104517	1.6676271	0.82549554	0.70472854	0.39533731	0.31393161	0.1482152	0.10489894	0.046091057	0.042204056	0.008380407	0.005407197	355.625	385.875	204	224.75	144.875	160.625	123.125	130.75	105.625	107.25	83.875	88.375	55.125	63.875	32.75	36.25	0.5	2.0615528	0.5	2.236068	0.70710677	0.5	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.1149278	-2.0701549	-2.1048591	-2.0639992	-2.0799923	-2.0584099	-6.5161648	-6.2391572	-6.3657374	-6.1932583	-6.2265058	-6.0607018	1.1464545	1.1636132	201.25	182.5	234.25	226.5	169.375	145.75	66.875	52	29.25	23.625	9.5	8.5	3.125	3.375	0.75	0.625	0.24158758	0.18832685	0.082233503	0.070745699	1.2038836	0.4272157	1.099201	0.44155416	1.2631916	0.49758145	1.4756734	0.53041881	1.5990992	0.52117985	1.5005269	0.46271065	0.68904907	0.278988	0.50602162	0.59329468	0.5398705	0.40512177	1.2330121	0.67505395	1.7755965	1.2627724	2.220608	1.8525373	2.3615866	2.6920204	2.9910653	4.7330136	4.9012961	5.6137309	5.0911222	5.6866541	1.2177508	1.2339022	252.72003	271.29379	307.75	334.75	743.75	765.875	462.375	486.625	235	226.375	86.25	75	35	30.25	10.125	9.25	3.125	3.375	0.75	0.625	542.5	583.375	228.125	260.125	65.625	80.625	19.375	23	5.75	6.625	0.625	0.75	0	0	122.127	137.138	88	120	9	11	40	46
Nicotinamide	3-fluorobenzamide	No	OP	O=C(N)c1cnccc1	Fc1cc(C(=O)N)ccc1	4.8440557	4.4164662	-36547.211	-45919.102	-151481.92	-185219.08	-5.6299901	-60.394169	-10.21356	-9.8544302	10.21356	9.8544302	-0.53390002	-0.41973001	17.562757	18.779758	287.13	302.57086	287.13	302.57086	1	1	1	1	0	0	0	0	2	1	6	6	15	16	1	1	3	2	9	10	5	7	25.583809	28.838741	1.7055873	1.8024213	6	7	0	0	1	6	6	0	2	1	1	1	0	0	0	2.2906082	2.3725212	-2.1589699	-2.1795719	-0.62381202	-0.68838459	0.68211764	0.68023324	2.1664906	2.1964631	-2.4583852	-2.4584787	-0.56439537	-0.51509184	0.71842331	0.77546245	2.1893809	2.2551029	-1.8447622	-1.8710064	-0.46526816	-0.49955964	0.83030713	0.85429859	2.4712925	2.4999037	8.1772423	8.0602417	1	1	0.11111111	0.1	6	6	15	16	1	1	9	10	2	2	1	1	0.11111111	0.1	8	9	0	0	6.6902347	7.5604777	4.7422132	5.1729641	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.6983771	2.5032139	2.7531488	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0438205	1.1108104	0.76294214	0.80752075	5	5	2.1806922	1.4656918	1.8031515	3.8225718	-15.657108	-17.946651	-10.385981	-13.723841	3.56E-14	0.000605328	0	0	5.67E+13	1.47E+10	-0.86210203	-1.1501082	5.67E+13	1.47E+10	-16.605875	-11.24796	5.5696397	3.8103621	5.1829023	4.6808038	5.193882	7.5559936	5.2711272	4.2228112	-0.81681919	-0.81678796	-0.40731949	-0.44621044	0.11174672	0.073166974	1.91699	1.9877093	-1.3703494	-1.3703325	-0.32095507	-0.25552505	0.17140639	0.21281806	1.9537442	2.0563865	-0.42865223	-0.42886415	-0.21854979	-0.21586189	0.22733672	0.19327648	2.2028608	2.2691174	0	0.013010414	3.9407897	2.3481956	6.7967381	6.7825165	2.1418805	2.1605244	0.27291435	1.0793904	0.2737259	1.0793904	-1.0169427	-1.4772167	0	0	4.265945	4.4066896	3.4637413	3.6452587	0.001891031	0	14	14	9.7224798	14	1.0138421	1	0.001128433	0	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.2856274	5.1411953	1.8080455	2.0375628	1.0337174	1.3000227	0.86095661	1.0475509	3	2	2	2	0	0	-0.384	1.039	-0.37886	-1.93198	4.6365943	3.6127582	-36619.691	-45854.246	-151000.75	-184585.7	-3.0801301	-60.72636	-10.03063	-9.78195	10.03063	9.78195	-0.69957	-0.53845	3.4348791	3.6606224	0	0.23988311	0.25841072	0.76011688	0.75827903	6	6	1	1	1	1	0	0	0.98551351	0.98730266	-0.98551351	-0.98730266	0.25465542	0.25279963	0.37119555	0.37056294	33.491833	2.2085397	19.270084	17.061544	0	9.0208454	17.238026	17.238026	0	12.949531	12.949531	0	0	0	24.509808	36.764713	0	12.254904	0	0	0	0	11.908636	19.249496	13.566921	6.6511192	6.6511192	0.70868194	0.67716181	0.37800288	0.58117402	0.19421594	0.23009294	0.29131806	0.32283816	0.62199712	0.41882598	0.097102135	0.092745222	94.50975	94.548569	50.410423	81.146294	25.900616	32.126675	38.850147	45.076206	82.949471	58.478485	12.949531	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	4.7397022	4.1265817	-32771.039	-41918.426	-145999.69	-178435.5	-6.7729001	-57.612	-9.90623	-9.90271	9.90623	9.90271	-0.71257001	-0.47849	542.41687	742.46002	130.11665	190.27182	412.30026	558.33264	542.41687	736.31555	197.73007	334.21799	344.68683	397.04257	0	11.199457	133.35989	139.62477	133.35989	139.62477	3	3	0	0	2.1074669	2.3100836	1	1	0.55555558	0.1	0.1805	0.92460001	32.897186	32.897186	22.044313	5.2587838	0	9.1210184	0	0	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	14.960114	3.27549	3.4917901	23.862217	23.862217	16.78553	14.960114	0	9.1210184	3.185575	3.185575	32.897186	32.897186	69.71508	70.572739	5.2587838	5.2587838	0	0	2.0420659	2.0998321	1.3025495	1.3622534	0	0.23951356	55.98	43.09	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.2245147	6.0047355	6.3255587	133.35989	139.62477	160.07373	172.29155	117	125.25	140.42427	149.68489	19.249496	13.566921	17.742489	17.742489	74.424538	86.372002	12.949531	12.949531	36.991985	31.30941	3.612499	4.9249148	0.12377411	0.14684255	3.1890612	3.0816863	2.6258137	2.5808988	1.7104517	1.7375124	0.82549554	0.71154869	0.39533731	0.27687454	0.1482152	0.11850154	0.046091057	0.04018487	0.008380407	0.00894129	355.625	349.125	204	195.875	144.875	139.125	123.125	116.375	105.625	95.625	83.875	76.125	55.125	45.625	32.75	25.625	0.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.5	0.5	0.70710677	0.70710677	0.5	-2.1149278	-2.1330264	-2.1048591	-2.1328228	-2.0799923	-2.1126509	-6.5161648	-6.7033072	-6.3657374	-6.5436726	-6.2265058	-6.3851299	1.1464545	1.1535875	201.25	182.5	234.25	240.875	169.375	171.875	66.875	54	29.25	19.375	9.5	8.5	3.125	3.125	0.75	0.75	0.24158758	0.1868823	0.082233503	0.081632651	1.2038836	1.1817287	1.099201	1.1879597	1.2631916	1.3527604	1.4756734	1.6029252	1.5990992	1.7755625	1.5005269	1.6766498	0.68904907	1.1896778	0.50602162	1.0805539	0.5398705	0.77492368	1.2330121	1.2737231	1.7755965	1.7210966	2.220608	2.9694695	2.3615866	4.2259054	2.9910653	4.9202313	4.9012961	5.6075969	5.0911222	5.4369473	1.2177508	1.2415198	252.72003	267.61554	307.75	332.25	743.75	726.875	462.375	466	235	238.875	86.25	75.375	35	26	10.125	9.5	3.125	3.125	0.75	0.75	542.5	544.375	228.125	225.125	65.625	67	19.375	21.375	5.75	6.625	0.625	1	0	0	122.127	139.129	88	117	9	11	40	46
Nicotinamide	4-fluorobenzamide	No	OP	O=C(N)c1cnccc1	Fc1ccc(C(=O)N)cc1	4.8440557	3.203939	-36547.211	-45919.805	-151481.92	-184524.64	-5.6299901	-61.094421	-10.21356	-9.86199	10.21356	9.86199	-0.53390002	-0.46634001	17.562757	18.779758	287.13	303.58441	287.13	303.58441	1	1	1	1	0	0	0	0	2	1	6	6	15	16	1	1	3	2	9	10	5	7	25.583809	28.838741	1.7055873	1.8024213	6	7	0	0	1	6	6	0	2	1	1	1	0	0	0	2.2906082	2.3101141	-2.1589699	-2.1809549	-0.62381202	-0.64028955	0.68211764	0.70537823	2.1664906	2.1939373	-2.4583852	-2.4582746	-0.56439537	-0.53807992	0.71842331	0.80591482	2.1893809	2.2552028	-1.8447622	-1.870954	-0.46526816	-0.49986199	0.83030713	0.85431087	2.4712925	2.4999866	8.1772423	8.0602417	1	1	0.11111111	0.1	6	6	15	16	1	1	9	10	2	2	1	1	0.11111111	0.1	8	9	0	0	6.6902347	7.5604777	4.7422132	5.1729641	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.6983771	2.5032139	2.7531488	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0438205	1.118625	0.76294214	0.80752075	5	6	2.1806922	7.1345716	1.8031515	3.7964928	-15.657108	-12.210882	-10.385981	-7.9921207	3.56E-14	0.000320187	0	0	5.67E+13	1.98E+09	-0.86210203	-1.1568439	5.67E+13	1.98E+09	-16.605875	-11.132439	5.5696397	3.8902905	5.1829023	4.6158848	5.193882	7.439589	5.2711272	4.2187614	-0.81681919	-0.81678236	-0.40731949	-0.42274049	0.11174672	0.083852582	1.91699	1.9866716	-1.3703494	-1.370327	-0.32095507	-0.26386139	0.17140639	0.19742072	1.9537442	2.0564928	-0.42865223	-0.42888248	-0.21854979	-0.21605732	0.22733672	0.19305076	2.2028608	2.2691667	0	0.012737607	3.9407897	2.3620028	6.7967381	6.818965	2.1418805	2.2499313	0.27291435	1.068455	0.2737259	1.068455	-1.0169427	-1.4678738	0	0	4.265945	4.4143071	3.4637413	3.6462815	0.001891031	0	14	14	9.7224798	14	1.0138421	1	0.001128433	0	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.2856274	5.1411953	1.8080455	2.0375628	1.0337174	1.3000227	0.86095661	1.0475509	3	2	2	2	0	0	-0.384	1.002	-0.37886	-1.93198	4.6365943	2.9925811	-36619.691	-45854.699	-151000.75	-183894.05	-3.0801301	-61.112549	-10.03063	-9.8385401	10.03063	9.8385401	-0.69957	-0.58873999	3.4348791	3.6606224	0	0.23988311	0.16856758	0.76011688	0.84480917	6	6	1	1	1	1	0	0	0.98551351	0.98409289	-0.98551351	-0.98409289	0.25465542	0.25353727	0.37119555	0.37177253	33.491833	2.2085397	19.270084	17.061544	0	9.0208454	17.238026	17.238026	0	12.949531	12.949531	0	0	0	24.509808	49.019615	0	0	0	0	0	0	11.908636	19.249496	13.566921	6.6511192	6.6511192	0.70868194	0.67716181	0.37800288	0.58117402	0.19421594	0.23009294	0.29131806	0.32283816	0.62199712	0.41882598	0.097102135	0.092745222	94.50975	94.548569	50.410423	81.146294	25.900616	32.126675	38.850147	45.076206	82.949471	58.478485	12.949531	12.949531	0.40000001	0.5	0.66666669	1	4.7397022	3.1406932	-32771.039	-41918.805	-145999.69	-177800.31	-6.7729001	-57.989578	-9.90623	-9.8834496	9.90623	9.8834496	-0.71257001	-0.49904999	542.41687	792.63965	130.11665	132.72563	412.30026	665.1803	542.41687	787.37335	197.73007	650.1153	344.68683	111.38602	0	31.1383	133.35989	139.62477	133.35989	139.62477	3	3	0	0	2.1074669	2.3868716	1	1	0.55555558	0.80000001	0.1805	0.92460001	32.897186	32.897186	22.044313	5.2587838	0	9.1210184	0	0	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	14.960114	3.27549	3.4917901	23.862217	23.862217	16.78553	14.960114	0	9.1210184	3.185575	3.185575	32.897186	32.897186	69.71508	70.572739	5.2587838	5.2587838	0	0	2.0420659	2.1110718	1.3025495	1.3484192	0	0.23825771	55.98	43.09	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.3442218	6.0047355	6.3056221	133.35989	139.62477	160.07373	172.29155	117	124.375	140.42427	149.40187	19.249496	13.566921	17.742489	17.742489	74.424538	86.372002	12.949531	12.949531	36.991985	31.30941	3.612499	4.568294	0.12377411	0.16484201	3.1890612	3.0992005	2.6258137	2.7293446	1.7104517	1.7850584	0.82549554	0.6602568	0.39533731	0.25925651	0.1482152	0.11003666	0.046091057	0.044519778	0.008380407	0.010078293	355.625	348.875	204	197.5	144.875	142.25	123.125	114	105.625	95.875	83.875	76.75	55.125	51.75	32.75	27.625	0.5	2.6925824	0.5	2.9154758	0.70710677	0.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	-2.1149278	-1.9891332	-2.1048591	-1.9867303	-2.0799923	-1.985678	-6.5161648	-6.658145	-6.3657374	-6.6081691	-6.2265058	-6.4288044	1.1464545	1.1579359	201.25	189	234.25	262	169.375	166.5	66.875	46.875	29.25	17	9.5	7.875	3.125	3.375	0.75	0.75	0.24158758	0.17135325	0.082233503	0.077850878	1.2038836	0.29789823	1.099201	0.31162587	1.2631916	0.27473885	1.4756734	0.30035618	1.5990992	0.31552923	1.5005269	0.36928648	0.68904907	0.85033143	0.50602162	0.94210261	0.5398705	0.73290032	1.2330121	0.84890312	1.7755965	1.2187068	2.220608	3.1337507	2.3615866	4.5908208	2.9910653	5.2666216	4.9012961	5.7461066	5.0911222	5.5868449	1.2177508	1.2334358	252.72003	267.13998	307.75	329.5	743.75	735	462.375	483.875	235	234	86.25	68.125	35	24.375	10.125	8.875	3.125	3.375	0.75	0.75	542.5	546	228.125	221.875	65.625	67.5	19.375	21.25	5.75	7.375	0.625	1	0	0	122.127	139.129	88	120	9	11	40	46
Nicotinamide	2-aminobenzamide	No	OP	O=C(N)c1cnccc1	O=C(N)c1c(N)cccc1	4.8440557	2.2189722	-36547.211	-40148.902	-151481.92	-183499.97	-5.6299901	-20.53467	-10.21356	-8.63622	10.21356	8.63622	-0.53390002	0.053100001	17.562757	20.656343	287.13	308.10962	287.13	308.10962	1	1	1	1	0	0	0	0	2	1	6	6	15	18	1	2	3	3	9	10	5	6	25.583809	29.407166	1.7055873	1.6337314	6	7	0	0	0	6	8	0	2	2	1	1	0	0	0	2.2906082	2.4522195	-2.1589699	-2.2480648	-0.62381202	-0.58885878	0.68211764	0.64241576	2.1664906	2.2159851	-2.4583852	-2.4759295	-0.56439537	-0.50403792	0.71842331	0.71410692	2.1893809	2.3075993	-1.8447622	-1.9053283	-0.46526816	-0.43794417	0.83030713	0.78835034	2.4712925	2.5501466	8.1772423	8.3836555	1	1	0.11111111	0.1	6	6	15	18	1	1	9	10	2	2	1	1	0.11111111	0.1	8	11	0	0	6.6902347	7.5604777	4.7422132	5.3723497	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.7152143	2.5032139	2.8588247	1.4940169	2.0773504	2.1498299	2.9831634	0	0	0	0	1.0438205	1.0295198	0.76294214	0.7406894	5	5	2.1806922	6.3706112	1.8031515	3.4829121	-15.657108	-16.029202	-10.385981	-11.524814	3.56E-14	-1.05E-05	0	0	5.67E+13	1.60E+10	-0.86210203	-1.43739	5.67E+13	1.60E+10	-16.605875	-15.792413	5.5696397	4.9415522	5.1829023	8.9780388	5.193882	9.4709711	5.2711272	4.5043888	-0.81681919	-0.81865031	-0.40731949	-0.39763567	0.11174672	0.088898718	1.91699	2.0497088	-1.3703494	-1.3712355	-0.32095507	-0.27037066	0.17140639	0.16414806	1.9537442	2.1414514	-0.42865223	-0.42923671	-0.21854979	-0.20552336	0.22733672	0.20823753	2.2028608	2.3566337	0	0.032059215	3.9407897	2.8666456	6.7967381	8.6487761	2.1418805	1.0265099	0.27291435	0.30501065	0.2737259	0.30501065	-1.0169427	-1.0237041	0	0	4.265945	4.5330167	3.4637413	3.9539866	0.001891031	0	14	14	9.7224798	14	1.0138421	1	0.001128433	0	7.1111112	8.1000004	3.2396693	3.4082839	2	1.9911112	4.2856274	4.929759	1.8080455	1.9419332	1.0337174	1.0737507	0.86095661	0.95732629	3	3	2	4	0	0	-0.384	0.175	-0.37886	-1.35788	4.6365943	2.6798637	-36619.691	-40233.883	-151000.75	-182483.59	-3.0801301	-14.18499	-10.03063	-9.05373	10.03063	9.05373	-0.69957	-0.13756	3.4348791	3.8726499	1	0.23988311	0.35404745	0.76011688	0.69511789	6	6	1	1	1	1	0	0	0.98551351	1.147725	-0.98551351	-1.147725	0.25465542	0.21869878	0.37119555	0.31873158	33.491833	6.6995511	19.270084	19.270084	0	17.238026	17.238026	17.238026	0	0	12.949531	12.949531	0	0	24.509808	24.509808	0	24.509808	0	0	0	0	0	19.249496	13.566921	6.6511192	13.302238	0.70868194	0.73326886	0.37800288	0.50835174	0.19421594	0.17998688	0.29131806	0.26673114	0.62199712	0.49164829	0.097102135	0.086744271	94.50975	109.4653	50.410423	75.888779	25.900616	26.86916	38.850147	39.818691	82.949471	73.395218	12.949531	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	4.7397022	2.4189439	-32771.039	-36224.391	-145999.69	-177306	-6.7729001	-17.047489	-9.90623	-8.7795601	9.90623	8.7795601	-0.71257001	-0.05291	542.41687	637.98816	130.11665	220.45862	412.30026	432.83667	542.41687	622.68097	197.73007	254.52158	344.68683	365.53561	0	17.930964	133.35989	149.284	133.35989	149.284	3	3	0	0	2.1074669	2.1646671	1	1	0.55555558	0.80000001	0.1805	0.36770001	32.897186	65.794373	22.044313	5.2587838	0	0	0	0	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	2.7567475	3.27549	3.9372301	23.862217	23.862217	16.78553	0	0	0	3.185575	3.185575	32.897186	35.653934	69.71508	103.46992	5.2587838	5.2587838	0	0	2.0420659	1.984935	1.3025495	1.6106752	0	0.35540438	55.98	69.110001	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.1508632	6.0047355	6.3392239	133.35989	149.284	160.07373	183.82065	117	132.25	140.42427	157.31451	19.249496	13.566921	17.742489	35.484978	74.424538	72.142067	12.949531	12.949531	36.991985	49.051899	3.612499	4.9430699	0.12377411	0.12181619	3.1890612	3.0457585	2.6258137	2.4584846	1.7104517	1.4624206	0.82549554	0.74552757	0.39533731	0.40909031	0.1482152	0.16227962	0.046091057	0.046907317	0.008380407	0.009688074	355.625	391.75	204	223.125	144.875	161.125	123.125	141.75	105.625	121.875	83.875	99.5	55.125	58.5	32.75	26.625	0.5	1.5	0.5	1.8708287	0.70710677	0.5	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.1149278	-2.289876	-2.1048591	-2.2656791	-2.0799923	-2.2632754	-6.5161648	-6.5443988	-6.3657374	-6.4676003	-6.2265058	-6.3844833	1.1464545	1.1543583	201.25	107.75	234.25	119.75	169.375	86.75	66.875	46.625	29.25	26.375	9.5	11.375	3.125	3.375	0.75	0.75	0.24158758	0.2412723	0.082233503	0.093474425	1.2038836	1.3850446	1.099201	1.2607645	1.2631916	1.4270899	1.4756734	1.713975	1.5990992	1.9282697	1.5005269	1.8566084	0.68904907	0.81833237	0.50602162	0.40691942	0.5398705	0.70068598	1.2330121	1.6926985	1.7755965	2.4731805	2.220608	3.0386999	2.3615866	3.532249	2.9910653	4.1434016	4.9012961	5.2007809	5.0911222	5.1734214	1.2177508	1.2566659	252.72003	274.73492	307.75	345.25	743.75	744.5	462.375	452.375	235	225.125	86.25	88.25	35	38.875	10.125	13.25	3.125	3.375	0.75	0.75	542.5	636.75	228.125	332.625	65.625	138.375	19.375	41.625	5.75	12.5	0.625	1.875	0	0	122.127	136.15399	88	114	9	12	40	46
Nicotinamide	3-aminobenzamide	No	OP	O=C(N)c1cnccc1	O=C(N)c1cc(N)ccc1	4.8440557	2.9128702	-36547.211	-40146.035	-151481.92	-180242.09	-5.6299901	-17.667191	-10.21356	-8.7824402	10.21356	8.7824402	-0.53390002	-0.016759999	17.562757	20.656343	287.13	309.42484	287.13	309.42484	1	1	1	1	0	0	0	0	2	1	6	6	15	18	1	2	3	3	9	10	5	6	25.583809	29.407166	1.7055873	1.6337314	6	7	0	0	0	6	8	0	2	2	1	1	0	0	0	2.2906082	2.3725212	-2.1589699	-2.2426498	-0.62381202	-0.62760341	0.68211764	0.67294776	2.1664906	2.2047243	-2.4583852	-2.4631865	-0.56439537	-0.55508518	0.71842331	0.72158754	2.1893809	2.3067453	-1.8447622	-1.9001088	-0.46526816	-0.46194521	0.83030713	0.82784945	2.4712925	2.5379484	8.1772423	8.3836555	1	1	0.11111111	0.1	6	6	15	18	1	1	9	10	2	2	1	1	0.11111111	0.1	8	11	0	0	6.6902347	7.5604777	4.7422132	5.3723497	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.6983771	2.5032139	2.8528416	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0438205	1.0246773	0.76294214	0.7406894	5	5	2.1806922	-8.358572	1.8031515	3.4305058	-15.657108	-28.715572	-10.385981	-23.698578	3.56E-14	1.13E-14	0	0	5.67E+13	3.17E+09	-0.86210203	-3.3980589	5.67E+13	3.17E+09	-16.605875	-16.74366	5.5696397	4.786902	5.1829023	7.1527019	5.193882	7.1225986	5.2711272	5.0169935	-0.81681919	-0.81848097	-0.40731949	-0.41643015	0.11174672	0.10439644	1.91699	2.0406981	-1.3703494	-1.3703313	-0.32095507	-0.29977974	0.17140639	0.17295158	1.9537442	2.1367977	-0.42865223	-0.42874932	-0.21854979	-0.21806337	0.22733672	0.22748029	2.2028608	2.3474839	0	0	3.9407897	2.9605122	6.7967381	8.4000216	2.1418805	1.1327678	0.27291435	0.3272489	0.2737259	0.3272489	-1.0169427	-1.0333688	0	0	4.265945	4.5120902	3.4637413	3.9511769	0.001891031	0	14	14	9.7224798	14	1.0138421	1	0.001128433	0	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.2856274	4.929759	1.8080455	1.9419332	1.0337174	1.232622	0.86095661	0.95732629	3	3	2	4	0	0	-0.384	0.214	-0.37886	-1.35788	4.6365943	2.9622891	-36619.691	-40231.828	-151000.75	-179540.73	-3.0801301	-12.05693	-10.03063	-9.0565796	10.03063	9.0565796	-0.69957	-0.2687	3.4348791	3.8689115	1	0.23988311	0.2592518	0.76011688	0.74074817	6	6	1	1	1	1	0	0	0.98551351	1.1207165	-0.98551351	-1.1207165	0.25465542	0.22267117	0.37119555	0.32645026	33.491833	8.9080906	19.270084	17.061544	0	17.238026	17.238026	17.238026	0	12.949531	12.949531	0	0	0	24.509808	36.764713	0	12.254904	0	0	0	0	0	19.249496	13.566921	6.6511192	13.302238	0.70868194	0.73326886	0.37800288	0.50835174	0.19421594	0.17998688	0.29131806	0.26673114	0.62199712	0.49164829	0.097102135	0.086744271	94.50975	109.4653	50.410423	75.888779	25.900616	26.86916	38.850147	39.818691	82.949471	73.395218	12.949531	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	4.7397022	3.3761637	-32771.039	-36223.77	-145999.69	-174455.06	-6.7729001	-16.428181	-9.90623	-8.8336496	9.90623	8.8336496	-0.71257001	-0.29469001	542.41687	726.82916	130.11665	188.43179	412.30026	538.3974	542.41687	726.82916	197.73007	201.24573	344.68683	525.58344	0	0	133.35989	149.284	133.35989	149.284	3	3	0	0	2.1074669	2.3104734	1	1	0.55555558	0.1	0.1805	0.36770001	32.897186	65.794373	22.044313	5.2587838	0	0	0	0	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	2.7567475	3.27549	3.9372301	23.862217	23.862217	16.78553	0	0	0	3.185575	3.185575	32.897186	35.653934	69.71508	103.46992	5.2587838	5.2587838	0	0	2.0420659	2.2819862	1.3025495	1.4450009	0	0	55.98	69.110001	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.2245147	6.0047355	6.3255587	133.35989	149.284	160.07373	183.82065	117	132.875	140.42427	157.33577	19.249496	13.566921	17.742489	35.484978	74.424538	72.142067	12.949531	12.949531	36.991985	49.051899	3.612499	3.8083701	0.12377411	0.12455545	3.1890612	3.1180155	2.6258137	2.6794379	1.7104517	1.6518432	0.82549554	0.74670166	0.39533731	0.36872867	0.1482152	0.1253714	0.046091057	0.040583614	0.008380407	0.007031963	355.625	402.75	204	235.125	144.875	166	123.125	137	105.625	116	83.875	97.125	55.125	68	32.75	40	0.5	0.5	0.5	6.5192022	0.70710677	6.5	0.5	0.5	0.5	0.5	0.70710677	1	-2.1149278	-2.130549	-2.1048591	-2.1158719	-2.0799923	-2.086416	-6.5161648	-6.4716015	-6.3657374	-6.3655396	-6.2265058	-6.1932883	1.1464545	1.1638968	201.25	115.25	234.25	127.75	169.375	99.375	66.875	43.375	29.25	21.5	9.5	9.5	3.125	3	0.75	0.625	0.24158758	0.20557229	0.082233503	0.077554747	1.2038836	0.99976277	1.099201	0.91752177	1.2631916	0.9850108	1.4756734	1.1728066	1.5990992	1.2709842	1.5005269	1.2141224	0.68904907	0.62740135	0.50602162	0.53619069	0.5398705	0.48903179	1.2330121	1.0544099	1.7755965	1.7602912	2.220608	2.3844273	2.3615866	2.8466473	2.9910653	4.1100221	4.9012961	5.5357985	5.0911222	5.4688854	1.2177508	1.2454638	252.72003	276.60376	307.75	344.5	743.75	790.75	462.375	490.75	235	237.75	86.25	86.875	35	34.125	10.125	10.625	3.125	3	0.75	0.625	542.5	675.5	228.125	363	65.625	138.375	19.375	43.5	5.75	12.625	0.625	1.125	0	0	122.127	136.15399	88	117	9	11	40	46
Nicotinamide	4-aminobenzamide	Yes	OP	O=C(N)c1cnccc1	O=C(N)c1ccc(N)cc1	4.8440557	4.4805217	-36547.211	-40146.586	-151481.92	-179483.05	-5.6299901	-10.32704	-10.21356	-8.7868795	10.21356	8.7868795	-0.53390002	-0.032740001	17.562757	20.656343	287.13	312.63528	287.13	312.63528	1	1	1	1	0	0	0	0	2	1	6	6	15	18	1	2	3	3	9	10	5	6	25.583809	29.407166	1.7055873	1.6337314	6	7	0	0	0	6	8	0	2	2	1	1	0	0	0	2.2906082	2.3101141	-2.1589699	-2.2409937	-0.62381202	-0.65709436	0.68211764	0.6985597	2.1664906	2.2014573	-2.4583852	-2.4608822	-0.56439537	-0.56988186	0.71842331	0.73287308	2.1893809	2.3064835	-1.8447622	-1.8985142	-0.46526816	-0.48230898	0.83030713	0.85955071	2.4712925	2.5343852	8.1772423	8.3836555	1	1	0.11111111	0.1	6	6	15	18	1	1	9	10	2	2	1	1	0.11111111	0.1	8	11	0	0	6.6902347	7.5604777	4.7422132	5.3723497	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.6983771	2.5032139	2.8528416	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0438205	1.0217936	0.76294214	0.7406894	5	6	2.1806922	-5.0843997	1.8031515	3.3151786	-15.657108	-25.536432	-10.385981	-20.521086	3.56E-14	7.51E-14	0	0	5.67E+13	7.04E+09	-0.86210203	-1.4797304	5.67E+13	7.04E+09	-16.605875	-16.780739	5.5696397	4.7982702	5.1829023	6.7852702	5.193882	7.3232369	5.2711272	5.0153461	-0.81681919	-0.81820464	-0.40731949	-0.42756274	0.11174672	0.1055593	1.91699	2.0364206	-1.3703494	-1.3704008	-0.32095507	-0.30048057	0.17140639	0.17859694	1.9537442	2.1343236	-0.42865223	-0.42876142	-0.21854979	-0.22719409	0.22733672	0.23269668	2.2028608	2.3429961	0	0	3.9407897	2.9153798	6.7967381	8.605938	2.1418805	1.2316905	0.27291435	0.29679665	0.2737259	0.29679665	-1.0169427	-1.0096807	0	0	4.265945	4.5291176	3.4637413	3.9534633	0.001891031	0	14	14	9.7224798	14	1.0138421	1	0.001128433	0	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.2856274	4.929759	1.8080455	1.9419332	1.0337174	1.232622	0.86095661	0.95732629	3	3	2	4	0	0	-0.384	0.177	-0.37886	-1.35788	4.6365943	2.9372461	-36619.691	-40234.129	-151000.75	-178776.42	-3.0801301	-14.45479	-10.03063	-9.0775003	10.03063	9.0775003	-0.69957	-0.19419999	3.4348791	3.8689115	1	0.23988311	0.17424335	0.76011688	0.82575667	6	6	1	1	1	1	0	0	0.98551351	1.1186724	-0.98551351	-1.1186724	0.25465542	0.22303516	0.37119555	0.32704726	33.491833	8.9080906	19.270084	17.061544	0	17.238026	17.238026	17.238026	0	12.949531	12.949531	0	0	0	24.509808	49.019615	0	0	0	0	0	0	0	19.249496	13.566921	6.6511192	13.302238	0.70868194	0.73326886	0.37800288	0.50835174	0.19421594	0.17998688	0.29131806	0.26673114	0.62199712	0.49164829	0.097102135	0.086744271	94.50975	109.4653	50.410423	75.888779	25.900616	26.86916	38.850147	39.818691	82.949471	73.395218	12.949531	12.949531	0.40000001	0.5	0.66666669	1	4.7397022	4.1594172	-32771.039	-36224.359	-145999.69	-173775.84	-6.7729001	-17.015091	-9.90623	-8.8759699	9.90623	8.8759699	-0.71257001	-0.28913999	542.41687	770.76691	130.11665	134.30101	412.30026	636.46588	542.41687	770.76691	197.73007	235.88615	344.68683	534.88074	0	0	133.35989	149.284	133.35989	149.284	3	3	0	0	2.1074669	2.3792841	1	1	0.55555558	0.80000001	0.1805	0.36770001	32.897186	65.794373	22.044313	5.2587838	0	0	0	0	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	2.7567475	3.27549	3.9372301	23.862217	23.862217	16.78553	0	0	0	3.185575	3.185575	32.897186	35.653934	69.71508	103.46992	5.2587838	5.2587838	0	0	2.0420659	2.3901646	1.3025495	1.3323669	0	0	55.98	69.110001	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.3442218	6.0047355	6.3056221	133.35989	149.284	160.07373	183.82065	117	133.25	140.42427	157.70715	19.249496	13.566921	17.742489	35.484978	74.424538	72.142067	12.949531	12.949531	36.991985	49.051899	3.612499	3.2090032	0.12377411	0.14659829	3.1890612	3.1553359	2.6258137	2.8464582	1.7104517	1.7411575	0.82549554	0.72103351	0.39533731	0.32198253	0.1482152	0.10467169	0.046091057	0.037697069	0.008380407	0.011020286	355.625	401.625	204	235.625	144.875	167.375	123.125	135.25	105.625	111	83.875	89.875	55.125	68.5	32.75	42.25	0.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.1149278	-2.1138227	-2.1048591	-2.0892086	-2.0799923	-2.088433	-6.5161648	-6.6319566	-6.3657374	-6.5329041	-6.2265058	-6.4730902	1.1464545	1.168901	201.25	126.25	234.25	151.375	169.375	103.875	66.875	37.25	29.25	16.625	9.5	8	3.125	2.75	0.75	0.875	0.24158758	0.17176998	0.082233503	0.071164511	1.2038836	0.61077356	1.099201	0.60461211	1.2631916	0.65250081	1.4756734	0.68821162	1.5990992	0.66166556	1.5005269	0.66872382	0.68904907	0.54130256	0.50602162	0.57792807	0.5398705	0.089084595	1.2330121	0.31494364	1.7755965	0.89099669	2.220608	1.6247994	2.3615866	2.5816176	2.9910653	4.516726	4.9012961	5.7285838	5.0911222	5.6036353	1.2177508	1.2357669	252.72003	275.84085	307.75	340.875	743.75	805.625	462.375	518.75	235	238.125	86.25	79.625	35	28.75	10.125	9.625	3.125	2.75	0.75	0.875	542.5	679.375	228.125	367.375	65.625	134.25	19.375	42.375	5.75	12.125	0.625	1.625	0	0	122.127	136.15399	88	120	9	11	40	46
Nicotinamide	2-methoxybenzamide	No	OP	O=C(N)c1cnccc1	O=C(N)c1c(OC)cccc1	4.8440557	2.995384	-36547.211	-46021.211	-151481.92	-220117.41	-5.6299901	-52.575859	-10.21356	-9.8292398	10.21356	9.8292398	-0.53390002	-0.22973999	17.562757	22.785137	287.13	331.2854	287.13	331.2854	1	1	1	1	0	0	0	0	2	2	6	6	15	20	1	1	3	3	9	11	5	7	25.583809	31.909237	1.7055873	1.5954618	6	8	0	0	0	6	9	0	2	1	1	2	0	0	0	2.2906082	2.4881821	-2.1589699	-2.2654669	-0.62381202	-0.60670066	0.68211764	0.59648627	2.1664906	2.243989	-2.4583852	-2.4597352	-0.56439537	-0.52045107	0.71842331	0.70086473	2.1893809	2.3465519	-1.8447622	-1.9759095	-0.46526816	-0.42278418	0.83030713	0.77380407	2.4712925	2.5452759	8.1772423	12.052863	1	2	0.11111111	0.18181819	6	6	15	20	1	1	9	11	2	2	1	2	0.11111111	0.18181819	8	13	0	0	6.6902347	8.2675848	4.7422132	6.203248	3.309401	4.809401	3.9831276	5.5604777	4.3045306	5.2532187	2.5032139	3.1825221	1.4940169	2.0773504	2.1498299	2.9831634	0	0	0	0	1.0438205	1.0205232	0.76294214	0.7401346	5	5	2.1806922	9.1858606	1.8031515	3.6539509	-15.657108	-17.504257	-10.385981	-12.714058	3.56E-14	7.42E-05	0	0	5.67E+13	2.90E+11	-0.86210203	-5.1534839	5.67E+13	2.90E+11	-16.605875	-10.024281	5.5696397	4.1390438	5.1829023	9.4207306	5.193882	14.10685	5.2711272	4.7901993	-0.81681919	-0.81727076	-0.40731949	-0.41602466	0.11174672	0.041961316	1.91699	2.090493	-1.3703494	-1.3703688	-0.32095507	-0.30818439	0.17140639	0.14831755	1.9537442	2.1930437	-0.42865223	-0.48356402	-0.21854979	-0.20568039	0.22733672	0.16514039	2.2028608	2.3768101	0	0.11476196	3.9407897	2.8410974	6.7967381	7.4527621	2.1418805	2.8699589	0.27291435	0.96922112	0.2737259	0.96922112	-1.0169427	-1.462338	0	0	4.265945	4.470387	3.4637413	4.2481294	0.001891031	0	14	14	9.7224798	14	1.0138421	1	0.001128433	0	7.1111112	9.090909	3.2396693	4.1326532	2	2.2145329	4.2856274	6.1692924	1.8080455	2.6813617	1.0337174	1.3794875	0.86095661	1.5038276	3	3	2	2	0	0	-0.384	0.80299997	-0.37886	-1.68738	4.6365943	3.8320785	-36619.691	-46155.191	-151000.75	-217576.3	-3.0801301	-52.745579	-10.03063	-9.2454205	10.03063	9.2454205	-0.69957	-0.1874	3.4348791	4.2549458	0	0.23988311	0.4524762	0.76011688	0.65973771	6	6	1	1	1	2	0	0	0.98551351	1.178712	-0.98551351	-1.178712	0.25465542	0.2137899	0.37119555	0.31032941	33.491833	24.997658	19.270084	40.524761	0	0	17.238026	17.238026	0	0	12.949531	12.949531	0	0	24.509808	24.509808	0	24.509808	0	0	0	0	0	19.249496	13.566921	6.6511192	9.1548758	0.70868194	0.78697503	0.37800288	0.42843127	0.19421594	0.1356919	0.29131806	0.21302497	0.62199712	0.57156873	0.097102135	0.077333078	94.50975	131.78006	50.410423	71.741409	25.900616	22.721796	38.850147	35.671326	82.949471	95.709976	12.949531	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	4.7397022	3.1997139	-32771.039	-42331.336	-145999.69	-213919.22	-6.7729001	-46.415001	-9.90623	-9.5819902	9.90623	9.5819902	-0.71257001	-0.27965	542.41687	748.55542	130.11665	320.70947	412.30026	467.61383	542.41687	708.78748	197.73007	284.96066	344.68683	415.4754	0	48.119312	133.35989	167.45139	133.35989	167.45139	3	3	0	0	2.1074669	2.2252886	1	1	0.55555558	0.81818181	0.1805	0.79409999	32.897186	43.897076	22.044313	5.2587838	0	0	0	0	27.047791	27.047791	0	35.383869	0	0	69.71508	70.572739	0	0	0	5.2434282	3.27549	4.1511898	23.862217	23.862217	16.78553	10.999887	0	0	3.185575	8.4290028	32.897186	32.897186	69.71508	70.572739	5.2587838	5.2587838	0	35.383869	2.0420659	2.0149269	1.3025495	1.5749452	0	0.68258744	55.98	52.32	0.7642045	0.68403846	4.1699252	4.4594316	2.1498685	2.2482128	6.0047355	6.6247077	133.35989	167.45139	160.07373	204.23987	117	148.125	140.42427	175.71942	19.249496	16.070677	17.742489	17.742489	74.424538	109.55946	12.949531	12.949531	36.991985	33.813168	3.612499	4.0601296	0.12377411	0.15315774	3.1890612	2.8882437	2.6258137	2.047636	1.7104517	1.1467565	0.82549554	0.61992443	0.39533731	0.33780265	0.1482152	0.17412442	0.046091057	0.06564714	0.008380407	0.014935332	355.625	429.625	204	243.625	144.875	187.125	123.125	170.625	105.625	153.375	83.875	119.25	55.125	54.875	32.75	21.125	0.5	6.9462218	0.5	0.5	0.70710677	6.9641943	0.5	0.5	0.5	5.6789083	0.70710677	5.8736701	-2.1149278	-2.1979072	-2.1048591	-2.1844244	-2.0799923	-2.1637459	-6.5161648	-6.5606351	-6.3657374	-6.5491452	-6.2265058	-6.4149785	1.1464545	1.1639451	201.25	158.875	234.25	169.75	169.375	120.625	66.875	58.25	29.25	28	9.5	14.625	3.125	5.625	0.75	1.25	0.24158758	0.18704075	0.082233503	0.090842493	1.2038836	1.1345094	1.099201	1.0050646	1.2631916	1.1391844	1.4756734	1.3472755	1.5990992	1.5076864	1.5005269	1.6306984	0.68904907	0.93731308	0.50602162	0.82503015	0.5398705	0.69701868	1.2330121	1.8703523	1.7755965	2.5844564	2.220608	2.8060052	2.3615866	2.9317362	2.9910653	3.2543135	4.9012961	3.5785017	5.0911222	3.3773339	1.2177508	1.290599	252.72003	297.052	307.75	383.375	743.75	716	462.375	387.75	235	194.875	86.25	81.125	35	35	10.125	15.5	3.125	5.625	0.75	1.25	542.5	557.125	228.125	218	65.625	74.25	19.375	22.875	5.75	7	0.625	0.875	0	0	122.127	151.16499	88	150	9	14	40	50
Nicotinamide	3-methoxybenzamide	No	OP	O=C(N)c1cnccc1	O=C(N)c1cc(OC)ccc1	4.8440557	2.4372683	-36547.211	-46021.992	-151481.92	-214664.83	-5.6299901	-53.3853	-10.21356	-9.2864799	10.21356	9.2864799	-0.53390002	-0.23553	17.562757	22.785137	287.13	336.28265	287.13	336.28265	1	1	1	1	0	0	0	0	2	2	6	6	15	20	1	1	3	3	9	11	5	7	25.583809	31.909237	1.7055873	1.5954618	6	8	0	0	0	6	9	0	2	1	1	2	0	0	0	2.2906082	2.3716021	-2.1589699	-2.2609313	-0.62381202	-0.6138984	0.68211764	0.58952153	2.1664906	2.2287364	-2.4583852	-2.4584732	-0.56439537	-0.53748995	0.71842331	0.68307871	2.1893809	2.3453846	-1.8447622	-1.9707453	-0.46526816	-0.42037818	0.83030713	0.77024698	2.4712925	2.5346987	8.1772423	12.052863	1	2	0.11111111	0.18181819	6	6	15	20	1	1	9	11	2	2	1	2	0.11111111	0.18181819	8	13	0	0	6.6902347	8.2675848	4.7422132	6.203248	3.309401	4.809401	3.9831276	5.5604777	4.3045306	5.236382	2.5032139	3.1765389	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0438205	1.0222485	0.76294214	0.7401346	5	6	2.1806922	6.3951464	1.8031515	3.5340168	-15.657108	-19.41781	-10.385981	-7.9871197	3.56E-14	9.01E-05	0	0	5.67E+13	4.57E+10	-0.86210203	-5.2762184	5.67E+13	4.57E+10	-16.605875	-12.224558	5.5696397	4.1874585	5.1829023	10.522232	5.193882	6.6607008	5.2711272	11.43069	-0.81681919	-0.81699502	-0.40731949	-0.43150508	0.11174672	0.04745524	1.91699	2.0783234	-1.3703494	-1.3703276	-0.32095507	-0.34432814	0.17140639	0.14298879	1.9537442	2.1860728	-0.42865223	-0.48338237	-0.21854979	-0.20834	0.22733672	0.16043587	2.2028608	2.3665345	0	0.014320168	3.9407897	2.9072011	6.7967381	7.5155182	2.1418805	2.940567	0.27291435	0.92007327	0.2737259	0.92007327	-1.0169427	-1.4282674	0	0	4.265945	4.4551148	3.4637413	4.2460785	0.001891031	0	14	14	9.7224798	14	1.0138421	1	0.001128433	0	7.1111112	9.090909	3.2396693	4.1326532	2	2.5	4.2856274	6.1692924	1.8080455	2.6813617	1.0337174	1.557312	0.86095661	1.5038276	3	3	2	2	0	0	-0.384	0.84200001	-0.37886	-1.68738	4.6365943	2.4007616	-36619.691	-46150.121	-151000.75	-213193.36	-3.0801301	-47.803028	-10.03063	-9.1571102	10.03063	9.1571102	-0.69957	-0.40705001	3.4348791	4.2512074	0	0.23988311	0.29971701	0.76011688	0.70388353	6	6	1	1	1	2	0	0	0.98551351	1.1404934	-0.98551351	-1.1404934	0.25465542	0.21883751	0.37119555	0.3207891	33.491833	27.206198	19.270084	38.316223	0	0	17.238026	17.238026	0	12.949531	12.949531	0	0	0	24.509808	36.764713	0	12.254904	0	0	0	0	0	19.249496	13.566921	6.6511192	9.1548758	0.70868194	0.78697503	0.37800288	0.42843127	0.19421594	0.1356919	0.29131806	0.21302497	0.62199712	0.57156873	0.097102135	0.077333078	94.50975	131.78006	50.410423	71.741409	25.900616	22.721796	38.850147	35.671326	82.949471	95.709976	12.949531	12.949531	0.40000001	0.5	0.66666669	1	4.7397022	2.4602141	-32771.039	-42333.41	-145999.69	-209065.2	-6.7729001	-52.27676	-9.90623	-9.3828201	9.90623	9.3828201	-0.71257001	-0.35644999	542.41687	902.12683	130.11665	269.89685	412.30026	633.85114	542.41687	900.50568	197.73007	277.06885	344.68683	623.40216	0	1.6558236	133.35989	167.45139	133.35989	167.45139	3	3	0	0	2.1074669	2.442914	1	1	0.55555558	0.18181819	0.1805	0.79409999	32.897186	43.897076	22.044313	5.2587838	0	0	0	0	27.047791	27.047791	0	35.383869	0	0	69.71508	70.572739	0	0	0	5.2434282	3.27549	4.1511898	23.862217	23.862217	16.78553	10.999887	0	0	3.185575	8.4290028	32.897186	32.897186	69.71508	70.572739	5.2587838	5.2587838	0	35.383869	2.0420659	2.3334084	1.3025495	1.5964022	0	0.27923176	55.98	52.32	0.7642045	0.68403846	4.1699252	4.4594316	2.1498685	2.4086046	6.0047355	6.6027679	133.35989	167.45139	160.07373	204.23987	117	147.875	140.42427	170.41339	19.249496	16.070677	17.742489	17.742489	74.424538	109.55946	12.949531	12.949531	36.991985	33.813168	3.612499	5.0051484	0.12377411	0.19775978	3.1890612	2.941407	2.6258137	2.2728724	1.7104517	1.3862908	0.82549554	0.56084126	0.39533731	0.23217136	0.1482152	0.092002586	0.046091057	0.033553623	0.008380407	0.005790888	355.625	439	204	256.125	144.875	193.125	123.125	163	105.625	131.375	83.875	98.25	55.125	57.875	32.75	33	0.5	6.5	0.5	6.5192022	0.70710677	0.5	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.1149278	-2.1421161	-2.1048591	-2.1287825	-2.0799923	-2.1233294	-6.5161648	-6.4073396	-6.3657374	-6.3706994	-6.2265058	-6.1575761	1.1464545	1.1720406	201.25	153.5	234.25	192.25	169.375	135.25	66.875	47.125	29.25	17.75	9.5	7.125	3.125	2.875	0.75	0.625	0.24158758	0.1223301	0.082233503	0.048312884	1.2038836	0.6557731	1.099201	0.57908589	1.2631916	0.65317345	1.4756734	0.77698535	1.5990992	0.94503182	1.5005269	0.96026289	0.68904907	0.76151299	0.50602162	0.48754361	0.5398705	0.68025154	1.2330121	1.3320113	1.7755965	2.0154154	2.220608	2.9007404	2.3615866	4.3531113	2.9910653	5.1898084	4.9012961	5.6365938	5.0911222	5.6027002	1.2177508	1.2812666	252.72003	298.92297	307.75	383	743.75	743.25	462.375	430.375	235	202.875	86.25	67	35	23.625	10.125	7.875	3.125	2.875	0.75	0.625	542.5	589.75	228.125	238.125	65.625	67.625	19.375	19.875	5.75	5.875	0.625	0.75	0	0	122.127	151.16499	88	156	9	13	40	50
Nicotinamide	4-methoxybenzamide	No	OP	O=C(N)c1cnccc1	O=C(N)c1ccc(OC)cc1	4.8440557	2.7908022	-36547.211	-46022.719	-151481.92	-212638.92	-5.6299901	-54.113819	-10.21356	-9.3162498	10.21356	9.3162498	-0.53390002	-0.16508999	17.562757	22.785137	287.13	335.47723	287.13	335.47723	1	1	1	1	0	0	0	0	2	2	6	6	15	20	1	1	3	3	9	11	5	7	25.583809	31.909237	1.7055873	1.5954618	6	8	0	0	0	6	9	0	2	1	1	2	0	0	0	2.2906082	2.2813592	-2.1589699	-2.259567	-0.62381202	-0.60869431	0.68211764	0.61790943	2.1664906	2.2241788	-2.4583852	-2.4582722	-0.56439537	-0.52005011	0.71842331	0.67466301	2.1893809	2.3450496	-1.8447622	-1.9693396	-0.46526816	-0.4403376	0.83030713	0.78541851	2.4712925	2.5315619	8.1772423	12.052863	1	2	0.11111111	0.18181819	6	6	15	20	1	1	9	11	2	2	1	2	0.11111111	0.18181819	8	13	0	0	6.6902347	8.2675848	4.7422132	6.203248	3.309401	4.809401	3.9831276	5.5604777	4.3045306	5.236382	2.5032139	3.1765389	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0438205	1.0443177	0.76294214	0.7401346	5	7	2.1806922	11.421377	1.8031515	3.6022806	-15.657108	-15.469931	-10.385981	-4.0764575	3.56E-14	3.76E-14	0	0	5.67E+13	3.32E+09	-0.86210203	-5.5599508	5.67E+13	3.32E+09	-16.605875	-11.852871	5.5696397	4.2032394	5.1829023	10.610707	5.193882	7.6923141	5.2711272	11.393473	-0.81681919	-0.81698471	-0.40731949	-0.42801765	0.11174672	0.055204235	1.91699	2.0724409	-1.3703494	-1.3703341	-0.32095507	-0.3240791	0.17140639	0.14551947	1.9537442	2.1824493	-0.42865223	-0.48338148	-0.21854979	-0.20907372	0.22733672	0.16667524	2.2028608	2.3612549	0	0.010801971	3.9407897	2.8965302	6.7967381	7.5536389	2.1418805	3.0559096	0.27291435	0.91999841	0.2737259	0.91999841	-1.0169427	-1.4228939	0	0	4.265945	4.4672742	3.4637413	4.2477112	0.001891031	0	14	14	9.7224798	14	1.0138421	1	0.001128433	0	7.1111112	9.090909	3.2396693	4.1326532	2	2.5	4.2856274	6.1692924	1.8080455	2.6813617	1.0337174	1.557312	0.86095661	1.5038276	3	3	2	2	0	0	-0.384	0.80500001	-0.37886	-1.68738	4.6365943	2.9642148	-36619.691	-46151.426	-151000.75	-211369.16	-3.0801301	-49.903641	-10.03063	-9.2033005	10.03063	9.2033005	-0.69957	-0.37575999	3.4348791	4.2512074	0	0.23988311	0.14604449	0.76011688	0.85708708	6	6	1	1	1	2	0	0	0.98551351	1.1375433	-0.98551351	-1.1375433	0.25465542	0.21933587	0.37119555	0.32162181	33.491833	27.206198	19.270084	38.316223	0	0	17.238026	17.238026	0	12.949531	12.949531	0	0	0	24.509808	49.019615	0	0	0	0	0	0	0	19.249496	13.566921	6.6511192	9.1548758	0.70868194	0.78697503	0.37800288	0.42843127	0.19421594	0.1356919	0.29131806	0.21302497	0.62199712	0.57156873	0.097102135	0.077333078	94.50975	131.78006	50.410423	71.741409	25.900616	22.721796	38.850147	35.671326	82.949471	95.709976	12.949531	12.949531	0.40000001	0.42857143	0.66666669	0.75	4.7397022	2.9696717	-32771.039	-42333.941	-145999.69	-207259.55	-6.7729001	-52.806019	-9.90623	-9.3819904	9.90623	9.3819904	-0.71257001	-0.28814	542.41687	1021.5976	130.11665	148.96545	412.30026	874.22925	542.41687	1020.0005	197.73007	240.87384	344.68683	779.1087	0	1.6150984	133.35989	167.45139	133.35989	167.45139	3	4	0	0	2.1074669	2.5996466	1	1	0.55555558	0.81818181	0.1805	0.79409999	32.897186	43.897076	22.044313	5.2587838	0	0	0	0	27.047791	27.047791	0	35.383869	0	0	69.71508	70.572739	0	0	0	5.2434282	3.27549	4.1511898	23.862217	23.862217	16.78553	10.999887	0	0	3.185575	8.4290028	32.897186	32.897186	69.71508	70.572739	5.2587838	5.2587838	0	35.383869	2.0420659	2.6823459	1.3025495	1.248961	0	0.27878299	55.98	52.32	0.7642045	0.68403846	4.1699252	4.4594316	2.1498685	2.5410447	6.0047355	6.5738969	133.35989	167.45139	160.07373	204.23987	117	144.75	140.42427	171.24382	19.249496	16.070677	17.742489	17.742489	74.424538	109.55946	12.949531	12.949531	36.991985	33.813168	3.612499	5.7777185	0.12377411	0.19744363	3.1890612	2.9825158	2.6258137	2.3541722	1.7104517	1.4364007	0.82549554	0.55877298	0.39533731	0.23032868	0.1482152	0.086978264	0.046091057	0.033950612	0.008380407	0.004726995	355.625	443.375	204	259.25	144.875	192.75	123.125	160.75	105.625	135.75	83.875	101.875	55.125	65.5	32.75	39.625	0.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.1149278	-2.1104138	-2.1048591	-2.1099284	-2.0799923	-2.0933106	-6.5161648	-6.4074283	-6.3657374	-6.3240848	-6.2265058	-6.3221684	1.1464545	1.1757103	201.25	168.875	234.25	204.875	169.375	141	66.875	45.5	29.25	17.125	9.5	7.875	3.125	2.5	0.75	0.5	0.24158758	0.11997406	0.082233503	0.052099533	1.2038836	0.69625354	1.099201	0.69731128	1.2631916	0.99574584	1.4756734	1.2582181	1.5990992	1.4440287	1.5005269	0.87712914	0.68904907	0.088403128	0.50602162	0.41167235	0.5398705	0.82210129	1.2330121	1.6333593	1.7755965	2.3517029	2.220608	3.4187515	2.3615866	4.7999978	2.9910653	5.8536463	4.9012961	6.1035085	5.0911222	6.0469999	1.2177508	1.2733648	252.72003	298.0293	307.75	379.5	743.75	765.625	462.375	449.875	235	206.625	86.25	65.5	35	23.125	10.125	8.375	3.125	2.5	0.75	0.5	542.5	596.75	228.125	245	65.625	65.625	19.375	20	5.75	6	0.625	0.5	0	0	122.127	151.16499	88	162	9	13	40	50
Nicotinamide	2-methylbenzamide	No	OP	O=C(N)c1cnccc1	O=C(N)c1c(C)cccc1	4.8440557	3.3556333	-36547.211	-38641.793	-151481.92	-181376.33	-5.6299901	-22.184971	-10.21356	-9.5841103	10.21356	9.5841103	-0.53390002	-0.076520003	17.562757	21.983137	287.13	316.92264	287.13	316.92264	1	1	1	1	0	0	0	0	2	1	6	6	15	19	1	1	3	2	9	10	5	7	25.583809	28.181297	1.7055873	1.4832262	6	8	0	0	0	6	9	0	2	1	1	1	0	0	0	2.2906082	2.4522195	-2.1589699	-2.2949464	-0.62381202	-0.52643955	0.68211764	0.58827847	2.1664906	2.2725887	-2.4583852	-2.4642794	-0.56439537	-0.42567736	0.71842331	0.6819995	2.1893809	2.3768928	-1.8447622	-2.0001154	-0.46526816	-0.3971394	0.83030713	0.72206765	2.4712925	2.5794847	8.1772423	10.136863	1	1	0.11111111	0.1	6	6	15	19	1	1	9	10	2	2	1	1	0.11111111	0.1	8	12	0	0	6.6902347	7.5604777	4.7422132	5.7949996	3.309401	4.809401	3.9831276	5.5604777	4.3045306	4.7152143	2.5032139	3.0701497	1.4940169	2.5773504	2.1498299	3.5605135	0	0	0	0	1.0438205	0.98571372	0.76294214	0.6982491	5	5	2.1806922	9.7442207	1.8031515	2.2760367	-15.657108	-11.468521	-10.385981	-3.2829742	3.56E-14	0.000135167	0	0	5.67E+13	2.68E+11	-0.86210203	-2.0331864	5.67E+13	2.68E+11	-16.605875	-11.72131	5.5696397	4.0835924	5.1829023	6.7316403	5.193882	6.6674309	5.2711272	8.1855469	-0.81681919	-0.81704086	-0.40731949	-0.34146017	0.11174672	0.060865533	1.91699	2.103482	-1.3703494	-1.3703308	-0.32095507	-0.22331063	0.17140639	0.1405925	1.9537442	2.1954825	-0.42865223	-0.4791854	-0.21854979	-0.18358403	0.22733672	0.16048983	2.2028608	2.3959639	0	0.041193821	3.9407897	1.9822016	6.7967381	6.4323268	2.1418805	1.8845091	0.27291435	1.4805064	0.2737259	1.4805064	-1.0169427	-1.6933185	0	0	4.265945	4.2678919	3.4637413	4.040843	0.001891031	0	14	14	9.7224798	14	1.0138421	1	0.001128433	0	7.1111112	8.1000004	3.2396693	3.4082839	2	1.9911112	4.2856274	5.2554688	1.8080455	2.0894046	1.0337174	1.1643749	0.86095661	1.09808	3	2	2	2	0	0	-0.384	1.145	-0.37886	-2.11092	4.6365943	3.5351949	-36619.691	-38732.316	-151000.75	-180127.56	-3.0801301	-20.58934	-10.03063	-9.59478	10.03063	9.59478	-0.69957	-0.18227001	3.4348791	4.0626645	0	0.23988311	0.35455284	0.76011688	0.68002295	6	6	1	1	1	1	0	0	0.98551351	0.94060105	-0.98551351	-0.94060105	0.25465542	0.26552799	0.37119555	0.38895503	33.491833	15.004698	19.270084	17.061544	0	0	17.238026	17.238026	0	12.949531	12.949531	0	0	0	24.509808	33.211121	0	36.764713	0	0	0	0	0	19.249496	13.566921	6.6511192	6.6511192	0.70868194	0.78243309	0.37800288	0.59163827	0.19421594	0.13262282	0.29131806	0.21756692	0.62199712	0.40836176	0.097102135	0.084944107	94.50975	119.2801	50.410423	90.193871	25.900616	20.21804	38.850147	33.167572	82.949471	62.253799	12.949531	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	4.7397022	3.375421	-32771.039	-35571.645	-145999.69	-176212.33	-6.7729001	-22.473249	-9.90623	-9.6924801	9.90623	9.6924801	-0.71257001	-0.080159999	542.41687	640.38373	130.11665	223.19135	412.30026	428.07513	542.41687	629.50098	197.73007	270.05072	344.68683	357.47525	0	12.857742	133.35989	152.44768	133.35989	152.44768	3	3	0	0	2.1074669	2.1766391	1	1	0.55555558	0.1	0.1805	1.09392	32.897186	32.897186	22.044313	5.2587838	0	0	0	0	27.047791	30.233366	0	0	0	0	69.71508	70.572739	0	0	0	33.326015	3.27549	3.9696901	23.862217	23.862217	16.78553	0	0	0	3.185575	6.37115	32.897186	32.897186	69.71508	70.572739	5.2587838	5.2587838	0	33.326015	2.0420659	1.934359	1.3025495	1.6966461	0	0.39260253	55.98	43.09	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.1508632	6.0047355	6.3392239	133.35989	152.44768	160.07373	193.57848	117	137.125	140.42427	161.5265	19.249496	13.566921	17.742489	17.742489	74.424538	97.059509	12.949531	12.949531	36.991985	31.30941	3.612499	5.5076456	0.12377411	0.24896024	3.1890612	2.9334712	2.6258137	2.1369221	1.7104517	1.086759	0.82549554	0.48707041	0.39533731	0.22500554	0.1482152	0.093774132	0.046091057	0.036886763	0.008380407	0.007750335	355.625	443.75	204	248.5	144.875	188.625	123.125	166.875	105.625	143.125	83.875	116.875	55.125	61.25	32.75	27.125	0.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.70710677	0.5	0.5	0.70710677	0.5	-2.1149278	-2.1767681	-2.1048591	-2.1647606	-2.0799923	-2.1616585	-6.5161648	-6.4895892	-6.3657374	-6.4377151	-6.2265058	-6.4141817	1.1464545	1.1453627	201.25	130.75	234.25	146.5	169.375	86.625	66.875	33.875	29.25	14.375	9.5	6.375	3.125	2.75	0.75	0.5	0.24158758	0.11398277	0.082233503	0.046441946	1.2038836	1.0956171	1.099201	0.9639799	1.2631916	1.0772038	1.4756734	1.3586004	1.5990992	1.5964013	1.5005269	1.5651569	0.68904907	0.63523316	0.50602162	0.51671469	0.5398705	0.77928686	1.2330121	2.1253989	1.7755965	3.1520483	2.220608	3.8580523	2.3615866	4.4489665	2.9910653	5.0633683	4.9012961	5.224546	5.0911222	5.0328765	1.2177508	1.2822367	252.72003	279.39459	307.75	358.25	743.75	679.625	462.375	359.25	235	157.5	86.25	56	35	21.5	10.125	7.75	3.125	2.75	0.75	0.5	542.5	548.875	228.125	212.75	65.625	70.875	19.375	22.125	5.75	7.125	0.625	1.375	0	0	122.127	135.166	88	114	9	12	40	46
Nicotinamide	3-methylbenzamide	No	OP	O=C(N)c1cnccc1	O=C(N)c1cc(C)ccc1	4.8440557	3.3975573	-36547.211	-38642.844	-151481.92	-178162.97	-5.6299901	-23.237789	-10.21356	-9.6496096	10.21356	9.6496096	-0.53390002	-0.17439	17.562757	21.983137	287.13	320.50458	287.13	320.50458	1	1	1	1	0	0	0	0	2	1	6	6	15	19	1	1	3	2	9	10	5	7	25.583809	28.181297	1.7055873	1.4832262	6	8	0	0	0	6	9	0	2	1	1	1	0	0	0	2.2906082	2.3725212	-2.1589699	-2.2890062	-0.62381202	-0.57894164	0.68211764	0.6277042	2.1664906	2.2538128	-2.4583852	-2.459646	-0.56439537	-0.47437739	0.71842331	0.69100052	2.1893809	2.3759024	-1.8447622	-1.992982	-0.46526816	-0.43203786	0.83030713	0.77357233	2.4712925	2.564034	8.1772423	10.136863	1	1	0.11111111	0.1	6	6	15	19	1	1	9	10	2	2	1	1	0.11111111	0.1	8	12	0	0	6.6902347	7.5604777	4.7422132	5.7949996	3.309401	4.809401	3.9831276	5.5604777	4.3045306	4.6983771	2.5032139	3.0641665	1.4940169	2.5713673	2.1498299	3.5436769	0	0	0	0	1.0438205	0.96289223	0.76294214	0.6982491	5	5	2.1806922	1.9848717	1.8031515	2.1835983	-15.657108	-15.04337	-10.385981	-9.5909004	3.56E-14	6.37E-15	0	0	5.67E+13	6.33E+11	-0.86210203	-3.3202224	5.67E+13	6.33E+11	-16.605875	-12.476346	5.5696397	3.9855051	5.1829023	5.2123423	5.193882	5.4066691	5.2711272	5.4524698	-0.81681919	-0.81707257	-0.40731949	-0.36714935	0.11174672	0.069303557	1.91699	2.090143	-1.3703494	-1.3703432	-0.32095507	-0.24521233	0.17140639	0.1510638	1.9537442	2.1883729	-0.42865223	-0.47907156	-0.21854979	-0.20004645	0.22733672	0.17579947	2.2028608	2.3837216	0	0.015019448	3.9407897	1.9816669	6.7967381	6.4235063	2.1418805	1.8736858	0.27291435	1.4830941	0.2737259	1.4830941	-1.0169427	-1.6928421	0	0	4.265945	4.2678924	3.4637413	4.040843	0.001891031	0	14	14	9.7224798	14	1.0138421	1	0.001128433	0	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.2856274	5.2554688	1.8080455	2.0894046	1.0337174	1.336655	0.86095661	1.09808	3	2	2	2	0	0	-0.384	1.184	-0.37886	-2.11092	4.6365943	3.4425669	-36619.691	-38729.516	-151000.75	-177262.45	-3.0801301	-17.79425	-10.03063	-9.6228704	10.03063	9.6228704	-0.69957	-0.39816001	3.4348791	4.0589261	0	0.23988311	0.26342458	0.76011688	0.74091768	6	6	1	1	1	1	0	0	0.98551351	0.93862975	-0.98551351	-0.93862975	0.25465542	0.26582408	0.37119555	0.38977951	33.491833	15.004698	19.270084	17.061544	0	0	17.238026	17.238026	0	12.949531	12.949531	0	0	0	24.509808	45.466026	0	24.509808	0	0	0	0	0	19.249496	13.566921	6.6511192	6.6511192	0.70868194	0.78243309	0.37800288	0.59163827	0.19421594	0.13262282	0.29131806	0.21756692	0.62199712	0.40836176	0.097102135	0.084944107	94.50975	119.2801	50.410423	90.193871	25.900616	20.21804	38.850147	33.167572	82.949471	62.253799	12.949531	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	4.7397022	3.3851993	-32771.039	-35572.828	-145999.69	-173424.64	-6.7729001	-23.6556	-9.90623	-9.6903696	9.90623	9.6903696	-0.71257001	-0.31608999	542.41687	729.42969	130.11665	191.73344	412.30026	539.27649	542.41687	727.84949	197.73007	213.15866	344.68683	514.69073	0	1.5803201	133.35989	152.44768	133.35989	152.44768	3	3	0	0	2.1074669	2.3230469	1	1	0.55555558	0.1	0.1805	1.09392	32.897186	32.897186	22.044313	5.2587838	0	0	0	0	27.047791	30.233366	0	0	0	0	69.71508	70.572739	0	0	0	33.326015	3.27549	3.9696901	23.862217	23.862217	16.78553	0	0	0	3.185575	6.37115	32.897186	32.897186	69.71508	70.572739	5.2587838	5.2587838	0	33.326015	2.0420659	2.343612	1.3025495	1.432463	0	0.28721869	55.98	43.09	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.2245147	6.0047355	6.3255587	133.35989	152.44768	160.07373	193.57848	117	140.375	140.42427	162.81767	19.249496	13.566921	17.742489	17.742489	74.424538	97.059509	12.949531	12.949531	36.991985	31.30941	3.612499	5.8931985	0.12377411	0.22512236	3.1890612	2.9285431	2.6258137	2.0772357	1.7104517	1.1664014	0.82549554	0.48307699	0.39533731	0.22631633	0.1482152	0.091122448	0.046091057	0.037723511	0.008380407	0.002318737	355.625	439.625	204	255.25	144.875	194	123.125	170.875	105.625	147	83.875	104	55.125	58.375	32.75	31.875	0.5	6.5	0.5	0.5	0.70710677	6.5192022	0.5	0.5	0.5	0.5	0.70710677	1	-2.1149278	-2.0950401	-2.1048591	-2.0781298	-2.0799923	-2.0758641	-6.5161648	-6.4584117	-6.3657374	-6.4049492	-6.2265058	-5.9722304	1.1464545	1.1572834	201.25	135.125	234.25	145.375	169.375	101.75	66.875	38.5	29.25	16.25	9.5	7.25	3.125	3	0.75	0.25	0.24158758	0.11340206	0.082233503	0.045354791	1.2038836	1.1332322	1.099201	1.0308877	1.2631916	1.256081	1.4756734	1.5414611	1.5990992	1.802081	1.5005269	1.5866282	0.68904907	0.74815756	0.50602162	0.46073383	0.5398705	0.91160041	1.2330121	2.3083344	1.7755965	3.3034763	2.220608	4.1188235	2.3615866	4.6437812	2.9910653	5.2100401	4.9012961	5.532908	5.0911222	5.4720721	1.2177508	1.2791324	252.72003	286.81549	307.75	366.875	743.75	691.75	462.375	368.375	235	167.5	86.25	57.375	35	22	10.125	7.75	3.125	3	0.75	0.25	542.5	556.625	228.125	223	65.625	65.75	19.375	18.875	5.75	5.75	0.625	0.5	0	0	122.127	135.166	88	117	9	11	40	46
Nicotinamide	4-methylbenzamide	No	OP	O=C(N)c1cnccc1	O=C(N)c1ccc(C)cc1	4.8440557	3.805017	-36547.211	-38643.016	-151481.92	-177404.09	-5.6299901	-23.245331	-10.21356	-9.65347	10.21356	9.65347	-0.53390002	-0.21768001	17.562757	21.983137	287.13	321.11249	287.13	321.11249	1	1	1	1	0	0	0	0	2	1	6	6	15	19	1	1	3	2	9	10	5	7	25.583809	28.181297	1.7055873	1.4832262	6	8	0	0	0	6	9	0	2	1	1	1	0	0	0	2.2906082	2.3101141	-2.1589699	-2.2873402	-0.62381202	-0.64700824	0.68211764	0.69764048	2.1664906	2.2483799	-2.4583852	-2.4589057	-0.56439537	-0.53807992	0.71842331	0.69487619	2.1893809	2.3756328	-1.8447622	-1.9910978	-0.46526816	-0.47558349	0.83030713	0.85431087	2.4712925	2.5595021	8.1772423	10.136863	1	1	0.11111111	0.1	6	6	15	19	1	1	9	10	2	2	1	1	0.11111111	0.1	8	12	0	0	6.6902347	7.5604777	4.7422132	5.7949996	3.309401	4.809401	3.9831276	5.5604777	4.3045306	4.6983771	2.5032139	3.0641665	1.4940169	2.5713673	2.1498299	3.5436769	0	0	0	0	1.0438205	0.96289223	0.76294214	0.6982491	5	6	2.1806922	1.7620943	1.8031515	2.2089384	-15.657108	-15.279956	-10.385981	-9.8216419	3.56E-14	4.26E-14	0	0	5.67E+13	3.92E+09	-0.86210203	-1.7270333	5.67E+13	3.92E+09	-16.605875	-12.511865	5.5696397	3.9617312	5.1829023	5.1879759	5.193882	5.4130669	5.2711272	5.4583135	-0.81681919	-0.8170014	-0.40731949	-0.38691753	0.11174672	0.080421023	1.91699	2.0835216	-1.3703494	-1.3703294	-0.32095507	-0.26386139	0.17140639	0.16445385	1.9537442	2.1845284	-0.42865223	-0.47882202	-0.21854979	-0.21605732	0.22733672	0.19305076	2.2028608	2.3775785	0	0.013499177	3.9407897	1.9816463	6.7967381	6.4246197	2.1418805	1.8747274	0.27291435	1.4827996	0.2737259	1.4827996	-1.0169427	-1.6924021	0	0	4.265945	4.2678924	3.4637413	4.040843	0.001891031	0	14	14	9.7224798	14	1.0138421	1	0.001128433	0	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.2856274	5.2554688	1.8080455	2.0894046	1.0337174	1.336655	0.86095661	1.09808	3	2	2	2	0	0	-0.384	1.147	-0.37886	-2.11092	4.6365943	3.4966872	-36619.691	-38729.77	-151000.75	-176482.55	-3.0801301	-18.04668	-10.03063	-9.6500702	10.03063	9.6500702	-0.69957	-0.46908	3.4348791	4.0589261	0	0.23988311	0.17617375	0.76011688	0.82792163	6	6	1	1	1	1	0	0	0.98551351	0.93841612	-0.98551351	-0.93841612	0.25465542	0.26587591	0.37119555	0.38986835	33.491833	15.004698	19.270084	17.061544	0	0	17.238026	17.238026	0	12.949531	12.949531	0	0	0	24.509808	43.257484	0	26.718348	0	0	0	0	0	19.249496	13.566921	6.6511192	6.6511192	0.70868194	0.78243309	0.37800288	0.59163827	0.19421594	0.13262282	0.29131806	0.21756692	0.62199712	0.40836176	0.097102135	0.084944107	94.50975	119.2801	50.410423	90.193871	25.900616	20.21804	38.850147	33.167572	82.949471	62.253799	12.949531	12.949531	0.40000001	0.5	0.66666669	1	4.7397022	3.7616386	-32771.039	-35572.949	-145999.69	-172734.45	-6.7729001	-23.77895	-9.90623	-9.6449203	9.90623	9.6449203	-0.71257001	-0.34959999	542.41687	773.29382	130.11665	135.95567	412.30026	638.9184	542.41687	771.71356	197.73007	253.41277	344.68683	518.30072	0	1.5803201	133.35989	152.44768	133.35989	152.44768	3	3	0	0	2.1074669	2.3918753	1	1	0.55555558	0.1	0.1805	1.09392	32.897186	32.897186	22.044313	5.2587838	0	0	0	0	27.047791	30.233366	0	0	0	0	69.71508	70.572739	0	0	0	33.326015	3.27549	3.9696901	23.862217	23.862217	16.78553	0	0	0	3.185575	6.37115	32.897186	32.897186	69.71508	70.572739	5.2587838	5.2587838	0	33.326015	2.0420659	2.4720409	1.3025495	1.3010706	0	0.28721645	55.98	43.09	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.3442218	6.0047355	6.3056221	133.35989	152.44768	160.07373	193.57848	117	140.375	140.42427	162.1768	19.249496	13.566921	17.742489	17.742489	74.424538	97.059509	12.949531	12.949531	36.991985	31.30941	3.612499	6.2479401	0.12377411	0.23329835	3.1890612	2.9396281	2.6258137	2.1289504	1.7104517	1.164983	0.82549554	0.48218927	0.39533731	0.22758242	0.1482152	0.094376348	0.046091057	0.038869463	0.008380407	0.003747573	355.625	446.5	204	259.75	144.875	195.75	123.125	173.25	105.625	152.875	83.875	114.625	55.125	67.75	32.75	36	0.5	2.0615528	0.5	0.5	0.70710677	1.5811388	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.1149278	-2.0697124	-2.1048591	-2.0691376	-2.0799923	-2.0578001	-6.5161648	-6.3207417	-6.3657374	-6.2385993	-6.2265058	-5.9944386	1.1464545	1.162964	201.25	143.25	234.25	150.625	169.375	99.875	66.875	36.75	29.25	16.125	9.5	8	3.125	3.25	0.75	0.25	0.24158758	0.11302682	0.082233503	0.05050505	1.2038836	1.1418591	1.099201	1.1099908	1.2631916	1.4421363	1.4756734	1.7202605	1.5990992	1.9524918	1.5005269	1.4032946	0.68904907	0.52573556	0.50602162	0.54823792	0.5398705	0.93121225	1.2330121	2.3865438	1.7755965	3.502857	2.220608	4.3332839	2.3615866	4.8114443	2.9910653	5.4735327	4.9012961	5.5899043	5.0911222	5.3257923	1.2177508	1.26926	252.72003	286.58432	307.75	363.75	743.75	701.375	462.375	377.625	235	166.125	86.25	56.375	35	22.125	10.125	8.75	3.125	3.25	0.75	0.25	542.5	558.125	228.125	227	65.625	66.25	19.375	19.625	5.75	6	0.625	0.75	0	0	122.127	135.166	88	120	9	11	40	46
Isonicotinamide	2-nitrobenzoic acid	Yes	OP	O=C(N)c1ccncc1	O=[N+]([O-])c1c(C(=O)O)cccc1	3.1545868	6.3540125	-36546.145	-56506.293	-151345.59	-253935.31	-4.5694799	-56.293678	-10.21976	-10.89665	10.21976	10.89665	-0.51112998	-1.31308	17.562757	19.961966	287.94858	315.18402	287.94858	315.18402	1	1	1	1	0	0	0	0	2	2	6	6	15	17	1	2	3	4	9	12	5	7	25.583809	30.225744	1.7055873	1.7779849	6	7	0	0	0	6	5	0	2	1	1	4	0	0	0	2.2906082	2.5854459	-2.1626735	-2.1301708	-0.64675891	-0.58933073	0.70923918	0.65857124	2.1680353	2.2703171	-2.4582243	-2.1223109	-0.58549821	-0.50704771	0.73035002	0.7210108	2.1906376	2.3255181	-1.8471736	-1.8805166	-0.48682365	-0.43030608	0.86233366	0.7895571	2.4756575	2.5042048	8.1772423	7.6800351	1	2	0.11111111	0.16666667	6	6	15	17	1	2	9	12	2	1	1	2	0.11111111	0.16666667	8	9	0	0	6.6902347	9.1378279	4.7422132	5.9285731	3.309401	3.809401	3.9831276	4.5604777	4.3045306	5.6258979	2.5032139	3.0938363	1.4940169	2.0773504	2.1498299	2.9831634	0	0	0	0	1.0528189	1.2310865	0.76294214	0.89415747	5	5	-5.13521	20.702192	1.8569208	7.2294078	-22.490772	-14.847375	-17.18115	-1.4736782	2.81E-14	0.000189208	0	0	2.21E+12	1.69E+12	-0.82283026	-4.4527168	2.21E+12	1.69E+12	-17.182325	-14.593345	5.5511127	3.2006845	5.5670547	18.743385	4.6379066	11.745589	5.3096232	13.373696	-0.81688458	-0.72897232	-0.41175073	-0.46389544	0.11678357	0.12072768	1.9215317	2.0788631	-1.3703232	-0.85474324	-0.3335329	-0.31031492	0.17726839	0.18724751	1.9581957	2.1476982	-0.42887276	-0.49113667	-0.22810394	-0.21994182	0.23386315	0.23353656	2.2078826	2.3203974	0	0.030673778	3.9632449	5.0317793	6.7784739	5.4978933	2.127924	2.5286608	0.26833132	1.2734691	0.27069318	1.5423065	-1.0127903	-2.0915129	0	0	4.2663474	5.4038501	3.4637954	4.1094437	0.005501278	-0.99922603	14	3.8890491	9.2571411	14	1.0346963	1.0063382	0.003288722	4.2709265	7.1111112	10.083333	3.2396693	4.296875	2	2.4930749	4.2856274	6.7430162	1.8080455	2.7548637	1.0337174	1.5457405	0.86095661	1.5480075	3	5	2	1	0	0	-0.38299999	1.516	-0.37886	-2.14451	2.9759419	5.8332024	-36622.426	-56673.402	-150930.77	-252318.98	-5.90412	-48.662449	-10.00198	-10.63893	10.00198	10.63893	-0.50810999	-1.2446899	3.4348791	3.9593544	1	0.2379508	0.50363976	0.7620492	0.56691289	6	6	1	1	1	2	0	0	0.95946878	1.2613411	-0.95946878	-1.2613411	0.26013952	0.23611037	0.38131279	0.25950474	35.700371	12.254904	17.061544	21.089579	0	2.2085397	17.238026	0	12.949531	10.324173	0	21.408051	0	0	24.509808	12.254904	0	24.509808	0	0	0	0	0	19.249496	47.497971	6.6511192	7.7675405	0.70868194	0.4539279	0.37800288	0.57766032	0.19421594	0.34689355	0.29131806	0.54607213	0.62199712	0.42233968	0.097102135	0.19917855	94.50975	72.317734	50.410423	92.03022	25.900616	55.265511	38.850147	86.997734	82.949471	67.285248	12.949531	31.732224	0.40000001	0.40000001	0.66666669	0.66666669	2.9847274	6.0714993	-32770.703	-51663.715	-145947.98	-246172.5	-6.4352298	-68.8899	-9.9619398	-10.9046	9.9619398	10.9046	-0.71767998	-1.28169	545.29352	852.42932	129.75302	414.6886	415.54047	466.78662	545.29352	823.38336	414.22763	384.44003	131.06584	436.20477	0	31.784515	133.35989	159.31546	133.35989	159.31546	3	3	0	1	2.1130478	2.2584734	1	1	0.22222222	0	0.1805	1.293	32.897186	0	22.044313	14.83108	0	0	0	76.320236	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	2.7567475	3.27549	4.0055699	23.862217	30.947832	16.78553	0	0	76.320236	3.185575	3.185575	32.897186	2.7567475	69.71508	70.572739	5.2587838	7.7454643	0	0	1.9654809	1.9347379	1.383481	1.6330873	0	0.33884865	55.98	83.120003	0.7642045	0.65002245	4.1699252	4.5849624	2.1498685	2.2819316	6.0047355	6.8899331	133.35989	159.31546	160.07373	186.90221	116	135.75	141.16335	162.56578	19.249496	0	17.742489	0	74.424538	76.170105	12.949531	48.639549	36.991985	27.133842	1.8363346	4.733634	0.12389466	0.14361867	3.1951678	2.9683447	2.728617	2.4274874	1.7559854	1.6398383	0.77794498	0.84196991	0.38342059	0.32915705	0.15781385	0.073528334	0.041431524	0.003252617	0.005872347	0	357.625	418.5	205.5	226.25	147.375	163.375	122.375	132.375	102.375	111.625	80.5	85.75	56.375	47.625	33.875	24.125	0.5	7.0887237	2.0615528	6.8738637	2	0.70710677	0.5	0.5	1.2247449	0.70710677	1.118034	0.5	-2.0988441	-2.2728889	-2.0875463	-2.2499936	-2.0758243	-2.2314031	-6.2950196	-5.4909844	-6.1876097	-5.2129159	-6.1370187	-4.9392242	1.1453547	1.1661441	200.375	191.625	241.125	283	163.25	231.875	63	91.5	27.625	28.25	10.75	7	3	0.25	0.75	0	0.22561494	0.17750573	0.091930538	0.052880075	0.5360198	1.4815019	0.51857251	1.5059248	0.59486264	1.6592076	0.69166225	2.1005094	0.69911987	2.3891401	0.63890427	2.4459577	0.4563272	1.637305	0.59152639	0.90588033	0.087374888	0.45692596	0.36282271	1.4336166	0.68349004	2.0111544	0.96321017	2.5311062	1.2623281	3.0805688	2.3495386	4.1225567	4.7665029	4.9418616	5.0637331	0	1.2199094	1.2744392	252.88762	291.3046	308.5	371.25	745.25	769.375	469.75	482.625	230.125	260	82.875	95.375	33.25	29	11.25	7	3	0.25	0.75	0	544.875	577.75	228.625	199.625	66.875	28.125	19.875	3.875	5.625	0.75	0.5	0	0	0	122.127	167.12	88	188	9	16	40	56
Isonicotinamide	3-nitrobenzoic acid	Yes	OP	O=C(N)c1ccncc1	O=[N+]([O-])c1cc(C(=O)O)ccc1	3.1545868	3.3179007	-36546.145	-56512.535	-151345.59	-246337.03	-4.5694799	-62.5326	-10.21976	-10.97054	10.21976	10.97054	-0.51112998	-1.46244	17.562757	19.961966	287.94858	319.88965	287.94858	319.88965	1	1	1	1	0	0	0	0	2	2	6	6	15	17	1	2	3	4	9	12	5	7	25.583809	30.225744	1.7055873	1.7779849	6	7	0	0	0	6	5	0	2	1	1	4	0	0	0	2.2906082	2.4419808	-2.1626735	-2.1325345	-0.64675891	-0.60297489	0.70923918	0.66774911	2.1680353	2.246711	-2.4582243	-2.1157587	-0.58549821	-0.52026588	0.73035002	0.73094034	2.1906376	2.3240469	-1.8471736	-1.8773893	-0.48682365	-0.44095275	0.86233366	0.80073094	2.4756575	2.4975996	8.1772423	7.6800351	1	2	0.11111111	0.16666667	6	6	15	17	1	2	9	12	2	1	1	2	0.11111111	0.16666667	8	9	0	0	6.6902347	9.1378279	4.7422132	5.9285731	3.309401	3.809401	3.9831276	4.5604777	4.3045306	5.6090608	2.5032139	3.0878534	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0528189	1.2276951	0.76294214	0.89415747	5	6	-5.13521	30.820707	1.8569208	7.124001	-22.490772	2.9053838	-17.18115	12.996028	2.81E-14	-1.11E-14	0	0	2.21E+12	5.45E+11	-0.82283026	-3.4078498	2.21E+12	5.45E+11	-17.182325	-12.262068	5.5511127	3.0656977	5.5670547	13.737476	4.6379066	7.6349802	5.3096232	10.090644	-0.81688458	-0.71262687	-0.41175073	-0.46935239	0.11678357	0.14153688	1.9215317	2.0649443	-1.3703232	-0.85437024	-0.3335329	-0.35036027	0.17726839	0.19577299	1.9581957	2.1428103	-0.42887276	-0.49121353	-0.22810394	-0.22698547	0.23386315	0.23925696	2.2078826	2.3130014	0	0	3.9632449	5.1219287	6.7784739	5.8744531	2.127924	2.9842839	0.26833132	1.1375784	0.27069318	1.4041466	-1.0127903	-2.000941	0	0	4.2663474	5.3978744	3.4637954	4.1086416	0.005501278	-0.99786597	14	4.3301258	9.2571411	14	1.0346963	1.0153724	0.003288722	3.6662633	7.1111112	10.083333	3.2396693	4.296875	2	2.7777777	4.2856274	6.7430162	1.8080455	2.7548637	1.0337174	1.7222602	0.86095661	1.5480075	3	5	2	1	0	0	-0.38299999	1.5549999	-0.37886	-2.14451	2.9759419	4.4463406	-36622.426	-56674.18	-150930.77	-244828.23	-5.90412	-49.441441	-10.00198	-10.68432	10.00198	10.68432	-0.50810999	-1.50894	3.4348791	3.955616	1	0.2379508	0.24543263	0.7620492	0.75456738	6	6	1	1	1	2	0	0	0.95946878	1.2066463	-0.95946878	-1.2066463	0.26013952	0.2415372	0.38131279	0.27140298	35.700371	24.509808	17.061544	23.298119	0	0	17.238026	0	12.949531	10.324173	0	21.408051	0	0	24.509808	12.254904	0	12.254904	0	0	0	0	0	19.249496	47.497971	6.6511192	7.7675405	0.70868194	0.4539279	0.37800288	0.50073808	0.19421594	0.34689355	0.29131806	0.54607213	0.62199712	0.49926195	0.097102135	0.19917855	94.50975	72.317734	50.410423	79.775314	25.900616	55.265511	38.850147	86.997734	82.949471	79.540146	12.949531	31.732224	0.40000001	0.5	0.66666669	1	2.9847274	3.3706806	-32770.703	-51668.234	-145947.98	-239102.72	-6.4352298	-73.060822	-9.9619398	-10.94373	9.9619398	10.94373	-0.71767998	-1.4852	545.29352	1093.5754	129.75302	268.39908	415.54047	825.17633	545.29352	1093.5754	414.22763	271.76022	131.06584	821.81525	0	0	133.35989	159.31546	133.35989	159.31546	3	3	0	1	2.1130478	2.5580566	1	1	0.22222222	0.75	0.1805	1.293	32.897186	0	22.044313	14.83108	0	0	0	76.320236	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	2.7567475	3.27549	4.0055699	23.862217	30.947832	16.78553	0	0	76.320236	3.185575	3.185575	32.897186	2.7567475	69.71508	70.572739	5.2587838	7.7454643	0	0	1.9654809	2.1152375	1.383481	1.5793339	0	0	55.98	83.120003	0.7642045	0.65002245	4.1699252	4.5849624	2.1498685	2.4735358	6.0047355	6.8644905	133.35989	159.31546	160.07373	186.90221	116	136.125	141.16335	163.06297	19.249496	0	17.742489	0	74.424538	76.170105	12.949531	48.639549	36.991985	27.133842	1.8363346	3.2753377	0.12389466	0.15226351	3.1951678	3.0238528	2.728617	2.639766	1.7559854	1.9439275	0.77794498	0.7341072	0.38342059	0.31604984	0.15781385	0.10906146	0.041431524	0.020932784	0.005872347	0	357.625	460.25	205.5	262.625	147.375	185	122.375	146.25	102.375	118.5	80.5	93.625	56.375	66.875	33.875	44.75	0.5	0.5	2.0615528	0.70710677	2	0.5	0.5	0.5	1.2247449	1	1.118034	0.5	-2.0988441	-2.3460646	-2.0875463	-2.3408315	-2.0758243	-2.3273988	-6.2950196	-5.8162389	-6.1876097	-5.7057824	-6.1370187	-5.6180167	1.1453547	1.1805353	200.375	219	241.125	314.375	163.25	246.375	63	82.875	27.625	28.75	10.75	10	3	1.875	0.75	0	0.22561494	0.15945946	0.091930538	0.068376072	0.5360198	0.70992792	0.51857251	0.65453178	0.59486264	0.68254882	0.69166225	0.78135705	0.69911987	0.88077247	0.63890427	0.78107303	0.4563272	0.51429343	0.59152639	0.61047041	0.087374888	0.27809304	0.36282271	0.56661576	0.68349004	0.93701535	0.96321017	1.9095407	1.2623281	2.6019382	2.3495386	3.4157531	4.7665029	3.7768512	5.0637331	0	1.2199094	1.2615823	252.88762	296.15588	308.5	373.625	745.25	822.75	469.75	529.125	230.125	276.5	82.875	86.75	33.25	29.5	11.25	10	3	1.875	0.75	0	544.875	603.75	228.625	214.75	66.875	30.125	19.875	3.875	5.625	0.75	0.5	0	0	0	122.127	167.12	88	197	9	15	40	56
Isonicotinamide	4-nitrobenzoic acid	Yes	OP	O=C(N)c1ccncc1	O=[N+]([O-])c1ccc(C(=O)O)cc1	3.1545868	3.4239056	-36546.145	-56511.996	-151345.59	-244269.45	-4.5694799	-61.994289	-10.21976	-10.89753	10.21976	10.89753	-0.51112998	-1.73095	17.562757	19.961966	287.94858	321.18588	287.94858	321.18588	1	1	1	1	0	0	0	0	2	2	6	6	15	17	1	2	3	4	9	12	5	7	25.583809	30.225744	1.7055873	1.7779849	6	7	0	0	0	6	5	0	2	1	1	4	0	0	0	2.2906082	2.3313606	-2.1626735	-2.1332881	-0.64675891	-0.61680239	0.70923918	0.68517178	2.1680353	2.2399044	-2.4582243	-2.1139612	-0.58549821	-0.52472401	0.73035002	0.75765908	2.1906376	2.3236077	-1.8471736	-1.8764277	-0.48682365	-0.4641057	0.86233366	0.82216877	2.4756575	2.4956498	8.1772423	7.6800351	1	2	0.11111111	0.16666667	6	6	15	17	1	2	9	12	2	1	1	2	0.11111111	0.16666667	8	9	0	0	6.6902347	9.1378279	4.7422132	5.9285731	3.309401	3.809401	3.9831276	4.5604777	4.3045306	5.6090608	2.5032139	3.0878534	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0528189	1.2154181	0.76294214	0.89415747	5	7	-5.13521	36.625065	1.8569208	7.1043973	-22.490772	9.0390482	-17.18115	19.180468	2.81E-14	-2.77E-14	0	0	2.21E+12	1.97E+12	-0.82283026	-4.0104113	2.21E+12	1.97E+12	-17.182325	-12.274323	5.5511127	3.1228781	5.5670547	13.744118	4.6379066	7.2173209	5.3096232	10.14142	-0.81688458	-0.69639415	-0.41175073	-0.46420157	0.11678357	0.13456658	1.9215317	2.0592437	-1.3703232	-0.85413015	-0.3335329	-0.32735738	0.17726839	0.19468829	1.9581957	2.1402073	-0.42887276	-0.49112451	-0.22810394	-0.23003867	0.23386315	0.24034032	2.2078826	2.3093266	0	0	3.9632449	5.1395617	6.7784739	5.9470911	2.127924	3.0759397	0.26833132	1.1095557	0.27069318	1.3800148	-1.0127903	-1.9843236	0	0	4.2663474	5.401701	3.4637954	4.1091552	0.005501278	-0.99738365	14	4.4188299	9.2571411	14	1.0346963	1.0183356	0.003288722	3.5447857	7.1111112	10.083333	3.2396693	4.296875	2	2.7777777	4.2856274	6.7430162	1.8080455	2.7548637	1.0337174	1.7222602	0.86095661	1.5480075	3	5	2	1	0	0	-0.38299999	1.518	-0.37886	-2.14451	2.9759419	3.910464	-36622.426	-56675.496	-150930.77	-242876.14	-5.90412	-50.748821	-10.00198	-10.61972	10.00198	10.61972	-0.50810999	-1.43768	3.4348791	3.955616	1	0.2379508	0.13843702	0.7620492	0.86156297	6	6	1	1	1	2	0	0	0.95946878	1.1885309	-0.95946878	-1.1885309	0.26013952	0.24504295	0.38131279	0.27554139	35.700371	26.718348	17.061544	21.089579	0	0	17.238026	0	12.949531	10.324173	0	21.408051	0	0	24.509808	24.509808	0	0	0	0	0	0	0	19.249496	47.497971	6.6511192	7.7675405	0.70868194	0.4539279	0.37800288	0.50073808	0.19421594	0.34689355	0.29131806	0.54607213	0.62199712	0.49926195	0.097102135	0.19917855	94.50975	72.317734	50.410423	79.775314	25.900616	55.265511	38.850147	86.997734	82.949471	79.540146	12.949531	31.732224	0.40000001	0.42857143	0.66666669	0.75	2.9847274	3.7504435	-32770.703	-51667.707	-145947.98	-236947.09	-6.4352298	-72.882149	-9.9619398	-10.89008	9.9619398	10.89008	-0.71767998	-1.69427	545.29352	1226.1533	129.75302	169.74501	415.54047	1056.4083	545.29352	1226.1533	414.22763	351.8157	131.06584	874.33759	0	0	133.35989	159.31546	133.35989	159.31546	3	4	0	0	2.1130478	2.708683	1	1	0.22222222	0	0.1805	1.293	32.897186	0	22.044313	14.83108	0	0	0	76.320236	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	2.7567475	3.27549	4.0055699	23.862217	30.947832	16.78553	0	0	76.320236	3.185575	3.185575	32.897186	2.7567475	69.71508	70.572739	5.2587838	7.7454643	0	0	1.9654809	2.3501408	1.383481	1.33769	0	0	55.98	83.120003	0.7642045	0.65002245	4.1699252	4.5849624	2.1498685	2.6133058	6.0047355	6.8320513	133.35989	159.31546	160.07373	186.90221	116	137.5	141.16335	162.22215	19.249496	0	17.742489	0	74.424538	76.170105	12.949531	48.639549	36.991985	27.133842	1.8363346	2.8021433	0.12389466	0.17614825	3.1951678	3.0802639	2.728617	2.7987235	1.7559854	2.2440007	0.77794498	0.69288176	0.38342059	0.25789443	0.15781385	0.047577064	0.041431524	0.005552572	0.005872347	0	357.625	448.5	205.5	259.125	147.375	182.75	122.375	138	102.375	103.375	80.5	81.375	56.375	62.375	33.875	46.625	0.5	0.5	2.0615528	0.5	2	1	0.5	1	1.2247449	1.118034	1.118034	0.5	-2.0988441	-2.3162749	-2.0875463	-2.3135495	-2.0758243	-2.3052547	-6.2950196	-5.3163619	-6.1876097	-5.2465367	-6.1370187	-5.1376472	1.1453547	1.1819232	200.375	232.875	241.125	346.875	163.25	270.875	63	72.125	27.625	22.5	10.75	3.375	3	0.625	0.75	0	0.22561494	0.12859097	0.091930538	0.025362318	0.5360198	0.52892375	0.51857251	0.50073993	0.59486264	0.42470616	0.69166225	0.30174422	0.69911987	0.28244919	0.63890427	0.24912761	0.4563272	0.41721895	0.59152639	0.64258498	0.087374888	0.1815457	0.36282271	0.15522556	0.68349004	0.24244481	0.96321017	1.3889649	1.2623281	2.397295	2.3495386	4.231811	4.7665029	6.3769078	5.0637331	0	1.2199094	1.2547381	252.88762	293.98566	308.5	368.875	745.25	843.625	469.75	569.875	230.125	295.5	82.875	76	33.25	23.5	11.25	3.5	3	0.625	0.75	0	544.875	610.75	228.625	223	66.875	24.625	19.875	3.875	5.625	1	0.5	0.125	0	0	122.127	167.12	88	206	9	15	40	56
Isonicotinamide	2-hydroxybenzoic acid	Yes	OP	O=C(N)c1ccncc1	O=C(O)c1c(O)cccc1	3.1545868	2.2092648	-36546.145	-44749.195	-151345.59	-188477.86	-4.5694799	-113.93039	-10.21976	-9.4849396	10.21976	9.4849396	-0.51112998	-0.57546002	17.562757	18.726757	287.94858	297.78552	287.94858	297.78552	1	1	1	1	0	0	0	0	2	3	6	6	15	16	1	3	3	6	9	10	5	6	25.583809	24.083853	1.7055873	1.5052408	6	7	0	0	0	6	6	0	2	0	1	3	0	0	0	2.2906082	2.4522195	-2.1626735	-2.1709793	-0.64675891	-0.62934113	0.70923918	0.68945879	2.1680353	2.1936312	-2.4582243	-2.1012006	-0.58549821	-0.55085629	0.73035002	0.7430222	2.1906376	2.3323722	-1.8471736	-1.8643987	-0.48682365	-0.4516463	0.86233366	0.82462782	2.4756575	2.4917603	8.1772423	7.517242	1	1	0.11111111	0.1	6	6	15	16	1	1	9	10	2	1	1	1	0.11111111	0.1	8	9	0	0	6.6902347	7.5604777	4.7422132	5.1120768	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.7152143	2.5032139	2.728688	1.4940169	2.0773504	2.1498299	2.9831634	0	0	0	0	1.0528189	1.1161374	0.76294214	0.80527097	5	5	-5.13521	9.8512259	1.8569208	5.6355033	-22.490772	-14.146286	-17.18115	-8.6827421	2.81E-14	9.16E-07	0	0	2.21E+12	2.94E+10	-0.82283026	-2.8619123	2.21E+12	2.94E+10	-17.182325	-11.879991	5.5511127	3.4456532	5.5670547	17.286829	4.6379066	9.4528112	5.3096232	5.4635439	-0.81688458	-0.75821775	-0.41175073	-0.48944166	0.11678357	0.15040919	1.9215317	1.9886007	-1.3703232	-0.85426527	-0.3335329	-0.35058248	0.17726839	0.1821873	1.9581957	2.1185956	-0.42887276	-0.42783704	-0.22810394	-0.23844305	0.23386315	0.25775439	2.2078826	2.2727766	0	0.017509794	3.9632449	3.0430934	6.7784739	6.6146646	2.127924	1.6588919	0.26833132	0.64015943	0.27069318	0.90837193	-1.0127903	-1.2585945	0	0	4.2663474	4.4170513	3.4637954	3.6347482	0.005501278	-1.0069259	14	4.9767804	9.2571411	14	1.0346963	1.1925596	0.003288722	2.792654	7.1111112	8.1000004	3.2396693	3.4082839	2	1.9911112	4.2856274	5.5951948	1.8080455	2.2441437	1.0337174	1.2599444	0.86095661	1.2556422	3	3	2	2	0	0	-0.38299999	1.273	-0.37886	-0.99233001	2.9759419	1.5429585	-36622.426	-44891.316	-150930.77	-187387.88	-5.90412	-114.00329	-10.00198	-9.2571297	10.00198	9.2571297	-0.50810999	-0.34658	3.4348791	3.5745182	0	0.2379508	0.34659702	0.7620492	0.69053531	6	6	1	1	1	1	0	0	0.95946878	1.1435173	-0.95946878	-1.1435173	0.26013952	0.25686762	0.38131279	0.31399009	35.700371	0	17.061544	27.728603	0	0	17.238026	0	12.949531	20.648346	0	14.708499	0	0	24.509808	24.509808	0	24.509808	0	0	0	0	0	19.249496	13.566921	6.6511192	15.535081	0.70868194	0.54351544	0.37800288	0.55324155	0.19421594	0.20609452	0.29131806	0.45648456	0.62199712	0.44675845	0.097102135	0.25039005	94.50975	76.748222	50.410423	78.12162	25.900616	29.102001	38.850147	64.458847	82.949471	63.085449	12.949531	35.356846	0.40000001	0.40000001	0.66666669	0.66666669	2.9847274	2.0402913	-32770.703	-41581.129	-145947.98	-184630.39	-6.4352298	-112.35474	-9.9619398	-9.3831501	9.9619398	9.3831501	-0.71767998	-0.57612002	545.29352	630.51788	129.75302	214.55222	415.54047	427.45859	545.29352	619.02496	414.22763	249.78767	131.06584	367.12866	0	13.601581	133.35989	141.20706	133.35989	141.20706	3	3	0	0	2.1130478	2.1365707	1	1	0.22222222	0.69999999	0.1805	1.0904	32.897186	25.385227	22.044313	7.7454643	0	0	0	25.385227	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	5.2434282	3.27549	3.5066099	23.862217	23.862217	16.78553	25.385227	0	25.385227	3.185575	8.4290028	32.897186	0	69.71508	70.572739	5.2587838	7.7454643	0	0	1.9654809	1.9955703	1.383481	1.4570894	0	0.264063	55.98	57.529999	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.1508632	6.0047355	6.3392239	133.35989	141.20706	160.07373	171.52238	116	123.75	141.16335	146.84282	19.249496	0	17.742489	0	74.424538	73.901039	12.949531	14.708499	36.991985	40.700764	1.8363346	4.1316624	0.12389466	0.12891091	3.1951678	3.0399685	2.728617	2.3863378	1.7559854	1.3811328	0.77794498	0.76460892	0.38342059	0.37496516	0.15781385	0.10444269	0.041431524	0.003713427	0.005872347	0	357.625	369.625	205.5	202.75	147.375	151.75	122.375	131.625	102.375	114	80.5	93.375	56.375	50.625	33.875	21	0.5	0.5	2.0615528	0.5	2	0.70710677	0.5	0.5	1.2247449	0.5	1.118034	0.70710677	-2.0988441	-2.1349969	-2.0875463	-2.1030979	-2.0758243	-2.0548558	-6.2950196	-5.5056005	-6.1876097	-5.1245027	-6.1370187	-5.0873437	1.1453547	1.1524351	200.375	216.375	241.125	266	163.25	181.875	63	79.125	27.625	29	10.75	7.75	3	0.375	0.75	0	0.22561494	0.19686985	0.091930538	0.05887939	0.5360198	1.4700758	0.51857251	1.4189216	0.59486264	1.5765135	0.69166225	1.8721858	0.69911987	2.0826175	0.63890427	1.9935706	0.4563272	1.0258491	0.59152639	0.1923407	0.087374888	0.5624491	0.36282271	1.5517383	0.68349004	2.2290576	0.96321017	2.5174792	1.2623281	2.5570891	2.3495386	3.3663187	4.7665029	4.9499621	5.0637331	0	1.2199094	1.2391664	252.88762	265.80368	308.5	329.375	745.25	701.75	469.75	412.75	230.125	210.5	82.875	85.375	33.25	29.875	11.25	7.75	3	0.375	0.75	0	544.875	485.375	228.625	146.75	66.875	28.625	19.875	6.25	5.625	0.875	0.5	0	0	0	122.127	138.12199	88	114	9	12	40	46
Isonicotinamide	3-hydroxybenzoic acid	Yes	OP	O=C(N)c1ccncc1	O=C(O)c1cc(O)ccc1	3.1545868	2.8390241	-36546.145	-44746.445	-151345.59	-185038.89	-4.5694799	-111.17833	-10.21976	-9.5076303	10.21976	9.5076303	-0.51112998	-0.58082002	17.562757	18.726757	287.94858	299.6662	287.94858	299.6662	1	1	1	1	0	0	0	0	2	3	6	6	15	16	1	3	3	6	9	10	5	6	25.583809	24.083853	1.7055873	1.5052408	6	7	0	0	0	6	6	0	2	0	1	3	0	0	0	2.2906082	2.3725212	-2.1626735	-2.1706212	-0.64675891	-0.63017851	0.70923918	0.6902262	2.1680353	2.1850998	-2.4582243	-2.1028779	-0.58549821	-0.55156702	0.73035002	0.75999343	2.1906376	2.3307672	-1.8471736	-1.8625317	-0.48682365	-0.46554083	0.86233366	0.82842892	2.4756575	2.4875474	8.1772423	7.517242	1	1	0.11111111	0.1	6	6	15	16	1	1	9	10	2	1	1	1	0.11111111	0.1	8	9	0	0	6.6902347	7.5604777	4.7422132	5.1120768	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.6983771	2.5032139	2.7227049	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0528189	1.0994786	0.76294214	0.80527097	5	5	-5.13521	2.8016026	1.8569208	5.4474435	-22.490772	-19.48101	-17.18115	-14.115073	2.81E-14	5.48E-15	0	0	2.21E+12	9.16E+09	-0.82283026	-3.4495621	2.21E+12	9.16E+09	-17.182325	-14.33236	5.5511127	3.3937416	5.5670547	11.861645	4.6379066	8.075491	5.3096232	5.3659377	-0.81688458	-0.76410663	-0.41175073	-0.49608746	0.11678357	0.1732516	1.9215317	1.9832846	-1.3703232	-0.85417759	-0.3335329	-0.40398043	0.17726839	0.19417298	1.9581957	2.1149628	-0.42887276	-0.4296048	-0.22810394	-0.24104726	0.23386315	0.27034467	2.2078826	2.269201	0	0	3.9632449	3.1215293	6.7784739	6.6013584	2.127924	1.8601425	0.26833132	0.6070686	0.27069318	0.87450016	-1.0127903	-1.2297851	0	0	4.2663474	4.4001555	3.4637954	3.6324797	0.005501278	-0.99912733	14	4.6395445	9.2571411	14	1.0346963	1.0527486	0.003288722	3.2449009	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.2856274	5.5951948	1.8080455	2.2441437	1.0337174	1.4463648	0.86095661	1.2556422	3	3	2	2	0	0	-0.38299999	1.312	-0.37886	-0.99233001	2.9759419	2.723069	-36622.426	-44890.02	-150930.77	-184430.08	-5.90412	-112.70806	-10.00198	-9.2323599	10.00198	9.2323599	-0.50810999	-0.60861999	3.4348791	3.5707798	0	0.2379508	0.26277322	0.7620492	0.73722678	6	6	1	1	1	1	0	0	0.95946878	1.1050156	-0.95946878	-1.1050156	0.26013952	0.26363117	0.38131279	0.32561678	35.700371	2.2085397	17.061544	25.520063	0	0	17.238026	0	12.949531	20.648346	0	14.708499	0	0	24.509808	36.764713	0	12.254904	0	0	0	0	0	19.249496	13.566921	6.6511192	15.535081	0.70868194	0.54351544	0.37800288	0.55324155	0.19421594	0.20609452	0.29131806	0.45648456	0.62199712	0.44675845	0.097102135	0.25039005	94.50975	76.748222	50.410423	78.12162	25.900616	29.102001	38.850147	64.458847	82.949471	63.085449	12.949531	35.356846	0.40000001	0.40000001	0.66666669	0.66666669	2.9847274	2.7731206	-32770.703	-41579.406	-145947.98	-180683.84	-6.4352298	-110.63077	-9.9619398	-9.5241804	9.9619398	9.5241804	-0.71767998	-0.59915	545.29352	723.80609	129.75302	190.19685	415.54047	533.60925	545.29352	723.80609	414.22763	208.28195	131.06584	515.52417	0	0	133.35989	141.20706	133.35989	141.20706	3	3	0	0	2.1130478	2.2891786	1	1	0.22222222	0	0.1805	1.0904	32.897186	25.385227	22.044313	7.7454643	0	0	0	25.385227	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	5.2434282	3.27549	3.5066099	23.862217	23.862217	16.78553	25.385227	0	25.385227	3.185575	8.4290028	32.897186	0	69.71508	70.572739	5.2587838	7.7454643	0	0	1.9654809	2.1080084	1.383481	1.4566977	0	0	55.98	57.529999	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.2245147	6.0047355	6.3255587	133.35989	141.20706	160.07373	171.52238	116	125.625	141.16335	149.19888	19.249496	0	17.742489	0	74.424538	73.901039	12.949531	14.708499	36.991985	40.700764	1.8363346	3.5663154	0.12389466	0.13785452	3.1951678	3.062412	2.728617	2.5383334	1.7559854	1.494061	0.77794498	0.70181119	0.38342059	0.34213299	0.15781385	0.10855518	0.041431524	0.005017896	0.005872347	0	357.625	377.75	205.5	215	147.375	155	122.375	130.5	102.375	110.5	80.5	90.875	56.375	56.125	33.875	29.125	0.5	0.5	2.0615528	6.5	2	6.5192022	0.5	0.5	1.2247449	0.5	1.118034	0.70710677	-2.0988441	-2.0596762	-2.0875463	-2.0423212	-2.0758243	-2.0259612	-6.2950196	-5.46488	-6.1876097	-5.2530823	-6.1370187	-5.2429376	1.1453547	1.1661102	200.375	213	241.125	269.25	163.25	182.5	63	68.875	27.625	28	10.75	7.875	3	0.5	0.75	0	0.22561494	0.1967742	0.091930538	0.062260535	0.5360198	1.049677	0.51857251	0.97983366	0.59486264	1.0842074	0.69166225	1.2758275	0.69911987	1.4623747	0.63890427	1.4710184	0.4563272	0.8534463	0.59152639	0.56801653	0.087374888	0.44627661	0.36282271	1.108584	0.68349004	1.7599983	0.96321017	2.2664952	1.2623281	2.4883437	2.3495386	3.1609869	4.7665029	5.3158832	5.0637331	0	1.2199094	1.2267995	252.88762	269.90964	308.5	331.125	745.25	721.125	469.75	435.125	230.125	210.125	82.875	76.5	33.25	30.5	11.25	8.125	3	0.5	0.75	0	544.875	508.125	228.625	165.875	66.875	27.625	19.875	7.625	5.625	2.5	0.5	0.25	0	0	122.127	138.12199	88	117	9	11	40	46
Isonicotinamide	4-hydroxybenzoic acid	Yes	OP	O=C(N)c1ccncc1	O=C(O)c1ccc(O)cc1	3.1545868	1.9462641	-36546.145	-44748.18	-151345.59	-184306.38	-4.5694799	-112.91412	-10.21976	-9.60781	10.21976	9.60781	-0.51112998	-0.48146999	17.562757	18.726757	287.94858	301.81879	287.94858	301.81879	1	1	1	1	0	0	0	0	2	3	6	6	15	16	1	3	3	6	9	10	5	6	25.583809	24.083853	1.7055873	1.5052408	6	7	0	0	0	6	6	0	2	0	1	3	0	0	0	2.2906082	2.3101141	-2.1626735	-2.1704814	-0.64675891	-0.64125836	0.70923918	0.70453465	2.1680353	2.1825616	-2.4582243	-2.103312	-0.58549821	-0.53807992	0.73035002	0.80591482	2.1906376	2.3302937	-1.8471736	-1.8619499	-0.48682365	-0.49986199	0.86233366	0.85431087	2.4756575	2.4863067	8.1772423	7.517242	1	1	0.11111111	0.1	6	6	15	16	1	1	9	10	2	1	1	1	0.11111111	0.1	8	9	0	0	6.6902347	7.5604777	4.7422132	5.1120768	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.6983771	2.5032139	2.7227049	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0528189	1.0983857	0.76294214	0.80527097	5	6	-5.13521	6.2560349	1.8569208	5.5695858	-22.490772	-16.003515	-17.18115	-10.624135	2.81E-14	7.13E-14	0	0	2.21E+12	1.45E+09	-0.82283026	-2.6427453	2.21E+12	1.45E+09	-17.182325	-14.307468	5.5511127	3.3848412	5.5670547	11.998507	4.6379066	7.9257431	5.3096232	5.3793807	-0.81688458	-0.76520085	-0.41175073	-0.49077448	0.11678357	0.15806064	1.9215317	1.9810377	-1.3703232	-0.85407144	-0.3335329	-0.3547875	0.17726839	0.16445385	1.9581957	2.1131144	-0.42887276	-0.4296844	-0.22810394	-0.23703328	0.23386315	0.25962123	2.2078826	2.2674515	0	0	3.9632449	3.1222901	6.7784739	6.7117357	2.127924	1.9519131	0.26833132	0.58162862	0.27069318	0.85147381	-1.0127903	-1.2127537	0	0	4.2663474	4.4138756	3.4637954	3.6343219	0.005501278	-0.99062496	14	5.2714386	9.2571411	14	1.0346963	1.1828648	0.003288722	2.3891377	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.2856274	5.5951948	1.8080455	2.2441437	1.0337174	1.4463648	0.86095661	1.2556422	3	3	2	2	0	0	-0.38299999	1.275	-0.37886	-0.99233001	2.9759419	1.9109356	-36622.426	-44891.781	-150930.77	-183665.55	-5.90412	-114.46594	-10.00198	-9.3487902	10.00198	9.3487902	-0.50810999	-0.53271002	3.4348791	3.5707798	0	0.2379508	0.17094104	0.7620492	0.82905895	6	6	1	1	1	1	0	0	0.95946878	1.1020565	-0.95946878	-1.1020565	0.26013952	0.26426756	0.38131279	0.32650965	35.700371	2.2085397	17.061544	25.520063	0	0	17.238026	0	12.949531	20.648346	0	14.708499	0	0	24.509808	49.019615	0	0	0	0	0	0	0	19.249496	13.566921	6.6511192	15.535081	0.70868194	0.54351544	0.37800288	0.55324155	0.19421594	0.20609452	0.29131806	0.45648456	0.62199712	0.44675845	0.097102135	0.25039005	94.50975	76.748222	50.410423	78.12162	25.900616	29.102001	38.850147	64.458847	82.949471	63.085449	12.949531	35.356846	0.40000001	0.5	0.66666669	1	2.9847274	1.9509354	-32770.703	-41580.711	-145947.98	-179973.73	-6.4352298	-111.9367	-9.9619398	-9.5935497	9.9619398	9.5935497	-0.71767998	-0.49816	545.29352	772.58942	129.75302	132.06725	415.54047	640.52216	545.29352	772.58942	414.22763	231.91406	131.06584	540.67535	0	0	133.35989	141.20706	133.35989	141.20706	3	3	0	0	2.1130478	2.3650644	1	1	0.22222222	0.69999999	0.1805	1.0904	32.897186	25.385227	22.044313	7.7454643	0	0	0	25.385227	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	5.2434282	3.27549	3.5066099	23.862217	23.862217	16.78553	25.385227	0	25.385227	3.185575	8.4290028	32.897186	0	69.71508	70.572739	5.2587838	7.7454643	0	0	1.9654809	2.2261798	1.383481	1.3198532	0	0	55.98	57.529999	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.3442218	6.0047355	6.3056221	133.35989	141.20706	160.07373	171.52238	116	125.75	141.16335	149.03252	19.249496	0	17.742489	0	74.424538	73.901039	12.949531	14.708499	36.991985	40.700764	1.8363346	2.4117165	0.12389466	0.15394704	3.1951678	3.1048694	2.728617	2.7387249	1.7559854	1.6164911	0.77794498	0.68607146	0.38342059	0.28325644	0.15781385	0.068641849	0.041431524	0.004217042	0.005872347	0	357.625	368.75	205.5	213.5	147.375	153.625	122.375	125.25	102.375	101.625	80.5	81.25	56.375	55.25	33.875	31	0.5	0.5	2.0615528	6.5	2	6.5192022	0.5	1.118034	1.2247449	1	1.118034	0.5	-2.0988441	-2.0457997	-2.0875463	-2.0325243	-2.0758243	-2.0230308	-6.2950196	-5.2618818	-6.1876097	-5.1788659	-6.1370187	-5.0612154	1.1453547	1.1655921	200.375	221.625	241.125	297.75	163.25	186	63	62.625	27.625	23	10.75	5.125	3	0.5	0.75	0	0.22561494	0.15947925	0.091930538	0.041916169	0.5360198	0.52295333	0.51857251	0.56555277	0.59486264	0.60903949	0.69166225	0.61203992	0.69911987	0.68574673	0.63890427	0.67236489	0.4563272	0.55517715	0.59152639	0.67586619	0.087374888	0.17141619	0.36282271	0.43332669	0.68349004	0.93094522	0.96321017	1.3895357	1.2623281	1.8079216	2.3495386	2.7622209	4.7665029	5.6503105	5.0637331	0	1.2199094	1.2242482	252.88762	268.43005	308.5	328.625	745.25	732.625	469.75	462.625	230.125	214.125	82.875	70	33.25	24.5	11.25	5.25	3	0.5	0.75	0	544.875	511	228.625	164.875	66.875	28.125	19.875	7.375	5.625	1.5	0.5	0.125	0	0	122.127	138.12199	88	120	9	11	40	46
Isonicotinamide	2-fluorobenzoic acid	Yes	OP	O=C(N)c1ccncc1	Fc1c(C(=O)O)cccc1	3.1545868	3.5717735	-36546.145	-48221.813	-151345.59	-191094.77	-4.5694799	-109.65884	-10.21976	-9.9384804	10.21976	9.9384804	-0.51112998	-0.72428	17.562757	17.814964	287.94858	292.99442	287.94858	292.99442	1	1	1	1	0	0	0	0	2	2	6	6	15	15	1	2	3	4	9	10	5	7	25.583809	25.342234	1.7055873	1.6894822	6	7	0	0	1	6	5	0	2	0	1	2	0	0	0	2.2906082	2.4522195	-2.1626735	-2.1363075	-0.64675891	-0.64855653	0.70923918	0.67737442	2.1680353	2.1923816	-2.4582243	-2.115344	-0.58549821	-0.52190381	0.73035002	0.78134865	2.1906376	2.2570982	-1.8471736	-1.8477132	-0.48682365	-0.46572989	0.86233366	0.83215553	2.4756575	2.4719689	8.1772423	7.6270351	1	1	0.11111111	0.1	6	6	15	15	1	1	9	10	2	1	1	1	0.11111111	0.1	8	8	0	0	6.6902347	7.5604777	4.7422132	5.0428276	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.7152143	2.5032139	2.6940634	1.4940169	2.0773504	2.1498299	2.9831634	0	0	0	0	1.0528189	1.1449479	0.76294214	0.84333068	5	5	-5.13521	9.7888842	1.8569208	5.6225281	-22.490772	-13.546141	-17.18115	-5.9350109	2.81E-14	0.000302362	0	0	2.21E+12	1.16E+12	-0.82283026	-2.1986952	2.21E+12	1.16E+12	-17.182325	-9.9654894	5.5511127	3.0358975	5.5670547	13.035922	4.6379066	7.0651665	5.3096232	7.6111298	-0.81688458	-0.73418385	-0.41175073	-0.45513391	0.11678357	0.098670796	1.9215317	1.9634243	-1.3703232	-0.85425341	-0.3335329	-0.30614787	0.17726839	0.22882183	1.9581957	2.0450544	-0.42887276	-0.40479973	-0.22810394	-0.22427261	0.23386315	0.21918669	2.2078826	2.2342744	0	4.38E-08	3.9632449	2.5859711	6.7784739	4.9909692	2.127924	2.0728431	0.26833132	1.258094	0.27069318	1.5438982	-1.0127903	-1.7199037	0	0	4.2663474	4.3627906	3.4637954	3.4875305	0.005501278	-0.99850035	14	4.1766448	9.2571411	14	1.0346963	1.0113137	0.003288722	3.8765707	7.1111112	8.1000004	3.2396693	3.4082839	2	1.9911112	4.2856274	5.4760385	1.8080455	2.1897676	1.0337174	1.2263077	0.86095661	1.1991251	3	2	2	1	0	0	-0.38299999	1.734	-0.37886	-1.64926	2.9759419	3.7041655	-36622.426	-48182.938	-150930.77	-190225.47	-5.90412	-110.5838	-10.00198	-9.8157701	10.00198	9.8157701	-0.50810999	-0.76341999	3.4348791	3.5022712	0	0.2379508	0.35098252	0.7620492	0.64901757	6	6	1	1	1	1	0	0	0.95946878	0.98304206	-0.95946878	-0.98304206	0.26013952	0.29909348	0.38131279	0.33306968	35.700371	0	17.061544	19.270084	0	9.0208454	17.238026	0	12.949531	10.324173	0	14.708499	0	0	24.509808	24.509808	0	24.509808	0	0	0	0	11.908636	19.249496	13.566921	6.6511192	7.7675405	0.70868194	0.5701943	0.37800288	0.60671842	0.19421594	0.24518032	0.29131806	0.4298057	0.62199712	0.39328158	0.097102135	0.18462536	94.50975	77.310547	50.410423	82.262711	25.900616	33.243095	38.850147	58.275768	82.949471	53.323601	12.949531	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	2.9847274	3.5102615	-32770.703	-44598.461	-145947.98	-184929.5	-6.4352298	-106.93041	-9.9619398	-10.14955	9.9619398	10.14955	-0.71767998	-0.79751003	545.29352	639.79236	129.75302	224.55592	415.54047	415.23648	545.29352	639.79236	414.22763	248.80649	131.06584	388.52008	0	2.4658139	133.35989	135.58632	133.35989	135.58632	3	3	0	0	2.1130478	2.1368809	1	1	0.22222222	0.69999999	0.1805	1.5239	32.897186	0	22.044313	7.7454643	0	9.1210184	0	25.385227	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	14.960114	3.27549	3.3359301	23.862217	23.862217	16.78553	14.960114	0	34.506245	3.185575	3.185575	32.897186	0	69.71508	70.572739	5.2587838	7.7454643	0	0	1.9654809	2.0368905	1.383481	1.3882616	0	0.000426387	55.98	37.299999	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.1508632	6.0047355	6.3392239	133.35989	135.58632	160.07373	166.14241	116	122.375	141.16335	145.16074	19.249496	0	17.742489	0	74.424538	86.372002	12.949531	14.708499	36.991985	27.133842	1.8363346	5.1482549	0.12389466	0.18801424	3.1951678	3.005841	2.728617	2.3081424	1.7559854	1.4474674	0.77794498	0.71343935	0.38342059	0.24446034	0.15781385	0.061988842	0.041431524	0.00883751	0.005872347	0	357.625	364.125	205.5	197.875	147.375	147.5	122.375	127.75	102.375	110.625	80.5	87.5	56.375	43.875	33.875	21.75	0.5	0.5	2.0615528	6.5192022	2	6.5383482	0.5	1.118034	1.2247449	0.70710677	1.118034	0.5	-2.0988441	-2.025424	-2.0875463	-2.0213542	-2.0758243	-2.0208437	-6.2950196	-5.3025527	-6.1876097	-5.250453	-6.1370187	-5.1961884	1.1453547	1.1511935	200.375	192.75	241.125	256.875	163.25	178.25	63	66	27.625	19.5	10.75	4.625	3	0.75	0.75	0	0.22561494	0.13559322	0.091930538	0.036203522	0.5360198	1.5293995	0.51857251	1.4493333	0.59486264	1.6374543	0.69166225	1.9597934	0.69911987	2.1422534	0.63890427	2.0369756	0.4563272	0.94104624	0.59152639	0.77318722	0.087374888	0.54732639	0.36282271	1.6216826	0.68349004	2.2356074	0.96321017	2.8066139	1.2623281	3.5671251	2.3495386	4.6777091	4.7665029	5.0500412	5.0637331	0	1.2199094	1.2318112	252.88762	261.80963	308.5	322.5	745.25	662.25	469.75	380.875	230.125	194.125	82.875	69.625	33.25	20	11.25	4.625	3	0.75	0.75	0	544.875	469.5	228.625	124	66.875	15.875	19.875	3.625	5.625	0.5	0.5	0	0	0	122.127	140.11299	88	114	9	12	40	46
Isonicotinamide	3-fluorobenzoic acid	Yes	OP	O=C(N)c1ccncc1	Fc1cc(C(=O)O)ccc1	3.1545868	2.7588096	-36546.145	-48224.105	-151345.59	-187610.88	-4.5694799	-111.95262	-10.21976	-9.9506302	10.21976	9.9506302	-0.51112998	-0.75435001	17.562757	17.814964	287.94858	296.91403	287.94858	296.91403	1	1	1	1	0	0	0	0	2	2	6	6	15	15	1	2	3	4	9	10	5	7	25.583809	25.342234	1.7055873	1.6894822	6	7	0	0	1	6	5	0	2	0	1	2	0	0	0	2.2906082	2.3725212	-2.1626735	-2.1381588	-0.64675891	-0.65131921	0.70923918	0.67745996	2.1680353	2.1840715	-2.4582243	-2.1111095	-0.58549821	-0.52545899	0.73035002	0.79445976	2.1906376	2.2575018	-1.8471736	-1.8475949	-0.48682365	-0.4656294	0.86233366	0.83216125	2.4756575	2.4722297	8.1772423	7.6270351	1	1	0.11111111	0.1	6	6	15	15	1	1	9	10	2	1	1	1	0.11111111	0.1	8	8	0	0	6.6902347	7.5604777	4.7422132	5.0428276	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.6983771	2.5032139	2.6880803	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0528189	1.1472917	0.76294214	0.84333068	5	5	-5.13521	7.71557	1.8569208	5.5147858	-22.490772	-14.059291	-17.18115	-8.6335773	2.81E-14	0.000625788	0	0	2.21E+12	7.35E+09	-0.82283026	-2.6109505	2.21E+12	7.35E+09	-17.182325	-8.1731081	5.5511127	2.8957577	5.5670547	10.782965	4.6379066	7.9379778	5.3096232	5.4257135	-0.81688458	-0.72163403	-0.41175073	-0.46268457	0.11678357	0.10673767	1.9215317	1.9602948	-1.3703232	-0.85412097	-0.3335329	-0.30538699	0.17726839	0.24338162	1.9581957	2.0452645	-0.42887276	-0.40541816	-0.22810394	-0.22428694	0.23386315	0.21918418	2.2078826	2.2343802	0	1.13E-07	3.9632449	2.6463332	6.7784739	5.2190413	2.127924	2.3515117	0.26833132	1.1821883	0.27069318	1.4543204	-1.0127903	-1.6537409	0	0	4.2663474	4.3519249	3.4637954	3.4860716	0.005501278	-0.99716264	14	4.4541459	9.2571411	14	1.0346963	1.0196649	0.003288722	3.4964387	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.2856274	5.4760385	1.8080455	2.1897676	1.0337174	1.4077512	0.86095661	1.1991251	3	2	2	1	0	0	-0.38299999	1.773	-0.37886	-1.64926	2.9759419	2.5570166	-36622.426	-48185.258	-150930.77	-186910.69	-5.90412	-112.90647	-10.00198	-9.8275404	10.00198	9.8275404	-0.50810999	-0.65065002	3.4348791	3.4985328	0	0.2379508	0.25354403	0.7620492	0.74645615	6	6	1	1	1	1	0	0	0.95946878	0.93940121	-0.95946878	-0.93940121	0.26013952	0.31011641	0.38131279	0.34861428	35.700371	2.2085397	17.061544	17.061544	0	9.0208454	17.238026	0	12.949531	10.324173	0	14.708499	0	0	24.509808	36.764713	0	12.254904	0	0	0	0	11.908636	19.249496	13.566921	6.6511192	7.7675405	0.70868194	0.5701943	0.37800288	0.60671842	0.19421594	0.24518032	0.29131806	0.4298057	0.62199712	0.39328158	0.097102135	0.18462536	94.50975	77.310547	50.410423	82.262711	25.900616	33.243095	38.850147	58.275768	82.949471	53.323601	12.949531	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	2.9847274	2.734513	-32770.703	-44600.344	-145947.98	-181687.03	-6.4352298	-108.81251	-9.9619398	-10.16468	9.9619398	10.16468	-0.71767998	-0.82251	545.29352	743.23785	129.75302	188.4435	415.54047	554.79443	545.29352	743.23779	414.22763	343.15234	131.06584	398.17014	0	1.9153807	133.35989	135.58632	133.35989	135.58632	3	3	0	0	2.1130478	2.3031631	1	1	0.22222222	0	0.1805	1.5239	32.897186	0	22.044313	7.7454643	0	9.1210184	0	25.385227	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	14.960114	3.27549	3.3359301	23.862217	23.862217	16.78553	14.960114	0	34.506245	3.185575	3.185575	32.897186	0	69.71508	70.572739	5.2587838	7.7454643	0	0	1.9654809	2.0484056	1.383481	1.3794743	0	0.000688231	55.98	37.299999	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.2245147	6.0047355	6.3255587	133.35989	135.58632	160.07373	166.14241	116	122.125	141.16335	146.39922	19.249496	0	17.742489	0	74.424538	86.372002	12.949531	14.708499	36.991985	27.133842	1.8363346	4.8538713	0.12389466	0.17197098	3.1951678	3.0586987	2.728617	2.540555	1.7559854	1.7358768	0.77794498	0.68097872	0.38342059	0.22886795	0.15781385	0.065369934	0.041431524	0.000932172	0.005872347	0	357.625	337.125	205.5	185	147.375	133.125	122.375	111.875	102.375	92	80.5	73.5	56.375	41.125	33.875	23.625	0.5	0.5	2.0615528	6.5	2	6.5192022	0.5	0.5	1.2247449	1	1.118034	1.118034	-2.0988441	-2.0117712	-2.0875463	-2.0055261	-2.0758243	-2.0019245	-6.2950196	-5.2233052	-6.1876097	-4.9830217	-6.1370187	-4.9325185	1.1453547	1.1562792	200.375	221.625	241.125	309.375	163.25	207.75	63	63.625	27.625	17.75	10.75	5.125	3	0.125	0.75	0	0.22561494	0.14178404	0.091930538	0.046927374	0.5360198	1.2022094	0.51857251	1.1247599	0.59486264	1.3050123	0.69166225	1.5460664	0.69911987	1.6596867	0.63890427	1.5717483	0.4563272	0.84843987	0.59152639	0.82332677	0.087374888	0.56060904	0.36282271	1.1239061	0.68349004	1.5259557	0.96321017	2.6362422	1.2623281	4.0091686	2.3495386	4.8239865	4.7665029	5.6107435	5.0637331	0	1.2199094	1.2286075	252.88762	263.91666	308.5	324.25	745.25	693	469.75	436.25	230.125	221.625	82.875	67.625	33.25	18.875	11.25	5.25	3	0.125	0.75	0	544.875	471.375	228.625	126.875	66.875	13.875	19.875	4	5.625	1.125	0.5	0.125	0	0	122.127	140.11299	88	117	9	11	40	46
Isonicotinamide	4-fluorobenzoic acid	Yes	OP	O=C(N)c1ccncc1	Fc1ccc(C(=O)O)cc1	3.1545868	1.2798125	-36546.145	-48225.148	-151345.59	-186939	-4.5694799	-112.99735	-10.21976	-10.03742	10.21976	10.03742	-0.51112998	-0.77661997	17.562757	17.814964	287.94858	296.60992	287.94858	296.60992	1	1	1	1	0	0	0	0	2	2	6	6	15	15	1	2	3	4	9	10	5	7	25.583809	25.342234	1.7055873	1.6894822	6	7	0	0	1	6	5	0	2	0	1	2	0	0	0	2.2906082	2.3101141	-2.1626735	-2.1387479	-0.64675891	-0.64731956	0.70923918	0.68122798	2.1680353	2.1815917	-2.4582243	-2.1100173	-0.58549821	-0.53844631	0.73035002	0.8084963	2.1906376	2.2576365	-1.8471736	-1.8475577	-0.48682365	-0.46555173	0.86233366	0.83218861	2.4756575	2.472306	8.1772423	7.6270351	1	1	0.11111111	0.1	6	6	15	15	1	1	9	10	2	1	1	1	0.11111111	0.1	8	8	0	0	6.6902347	7.5604777	4.7422132	5.0428276	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.6983771	2.5032139	2.6880803	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0528189	1.154381	0.76294214	0.84333068	5	6	-5.13521	13.501907	1.8569208	5.5992026	-22.490772	-8.1875992	-17.18115	-2.7631946	2.81E-14	7.51E-05	0	0	2.21E+12	1.95E+10	-0.82283026	-2.413111	2.21E+12	1.95E+10	-17.182325	-8.1007566	5.5511127	2.9608829	5.5670547	10.824347	4.6379066	7.7049408	5.3096232	5.4244051	-0.81688458	-0.70597446	-0.41175073	-0.44709918	0.11678357	0.11224816	1.9215317	1.959313	-1.3703232	-0.85415035	-0.3335329	-0.31214628	0.17726839	0.22895479	1.9581957	2.0453751	-0.42887276	-0.40573141	-0.22810394	-0.22442247	0.23386315	0.21901943	2.2078826	2.2344239	0	1.48E-08	3.9632449	2.6693251	6.7784739	5.285675	2.127924	2.4476423	0.26833132	1.151463	0.27069318	1.4324014	-1.0127903	-1.6386769	0	0	4.2663474	4.3606024	3.4637954	3.4872365	0.005501278	-0.9959709	14	4.6069608	9.2571411	14	1.0346963	1.0265855	0.003288722	3.2873797	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.2856274	5.4760385	1.8080455	2.1897676	1.0337174	1.4077512	0.86095661	1.1991251	3	2	2	1	0	0	-0.38299999	1.7359999	-0.37886	-1.64926	2.9759419	1.2538329	-36622.426	-48184.191	-150930.77	-186299.98	-5.90412	-111.83905	-10.00198	-9.9239998	10.00198	9.9239998	-0.50810999	-0.90851998	3.4348791	3.4985328	0	0.2379508	0.16581666	0.7620492	0.83418334	6	6	1	1	1	1	0	0	0.95946878	0.93617487	-0.95946878	-0.93617487	0.26013952	0.31109351	0.38131279	0.34981659	35.700371	2.2085397	17.061544	17.061544	0	9.0208454	17.238026	0	12.949531	10.324173	0	14.708499	0	0	24.509808	49.019615	0	0	0	0	0	0	11.908636	19.249496	13.566921	6.6511192	7.7675405	0.70868194	0.5701943	0.37800288	0.60671842	0.19421594	0.24518032	0.29131806	0.4298057	0.62199712	0.39328158	0.097102135	0.18462536	94.50975	77.310547	50.410423	82.262711	25.900616	33.243095	38.850147	58.275768	82.949471	53.323601	12.949531	25.032671	0.40000001	0.5	0.66666669	1	2.9847274	1.2300187	-32770.703	-44600.992	-145947.98	-181037.22	-6.4352298	-109.4613	-9.9619398	-10.21745	9.9619398	10.21745	-0.71767998	-0.82739002	545.29352	793.34906	129.75302	131.55049	415.54047	661.79858	545.29352	793.34906	414.22763	654.57642	131.06584	137.09248	0	1.6801511	133.35989	135.58632	133.35989	135.58632	3	3	0	0	2.1130478	2.3795397	1	1	0.22222222	0.69999999	0.1805	1.5239	32.897186	0	22.044313	7.7454643	0	9.1210184	0	25.385227	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	14.960114	3.27549	3.3359301	23.862217	23.862217	16.78553	14.960114	0	34.506245	3.185575	3.185575	32.897186	0	69.71508	70.572739	5.2587838	7.7454643	0	0	1.9654809	2.062712	1.383481	1.3615068	0	0.000251138	55.98	37.299999	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.3442218	6.0047355	6.3056221	133.35989	135.58632	160.07373	166.14241	116	121.375	141.16335	146.41153	19.249496	0	17.742489	0	74.424538	86.372002	12.949531	14.708499	36.991985	27.133842	1.8363346	4.5199099	0.12389466	0.18479002	3.1951678	3.0801761	2.728617	2.6882861	1.7559854	1.8111663	0.77794498	0.62099952	0.38342059	0.21466331	0.15781385	0.059320621	0.041431524	0.002844139	0.005872347	0	357.625	333.5	205.5	187.875	147.375	133.125	122.375	108	102.375	86	80.5	66.25	56.375	42.375	33.875	23.875	0.5	0.5	2.0615528	6.5	2	6.5192022	0.5	1.118034	1.2247449	0.70710677	1.118034	0.5	-2.0988441	-2.0114191	-2.0875463	-2.0016785	-2.0758243	-1.9963641	-6.2950196	-5.1852365	-6.1876097	-5.075253	-6.1370187	-5.0715823	1.1453547	1.1588001	200.375	226.875	241.125	324.625	163.25	209.125	63	54.625	27.625	15.875	10.75	4.375	3	0.375	0.75	0	0.22561494	0.12769952	0.091930538	0.041666668	0.5360198	0.1317993	0.51857251	0.10576729	0.59486264	0.16802034	0.69166225	0.12198638	0.69911987	0.1343191	0.63890427	0.21387638	0.4563272	0.53024578	0.59152639	0.9152056	0.087374888	0.52898407	0.36282271	0.60130906	0.68349004	0.93889904	0.96321017	2.8003414	1.2623281	4.4373584	2.3495386	5.1800461	4.7665029	5.7185602	5.0637331	0	1.2199094	1.2230924	252.88762	263.26709	308.5	322	745.25	701.25	469.75	453.625	230.125	223	82.875	58.375	33.25	17	11.25	4.5	3	0.375	0.75	0	544.875	474.375	228.625	129	66.875	13.875	19.875	3.75	5.625	1.125	0.5	0.125	0	0	122.127	140.11299	88	120	9	11	40	46
Isonicotinamide	2-aminobenzoic acid	Yes	OP	O=C(N)c1ccncc1	O=C(O)c1c(N)cccc1	3.1545868	1.8702676	-36546.145	-42454.48	-151345.59	-185919.45	-4.5694799	-72.664513	-10.21976	-8.6809797	10.21976	8.6809797	-0.51112998	-0.24627	17.562757	19.691551	287.94858	305.10773	287.94858	305.10773	1	1	1	1	0	0	0	0	2	2	6	6	15	17	1	3	3	5	9	10	5	6	25.583809	28.183899	1.7055873	1.6578765	6	7	0	0	0	6	7	0	2	1	1	2	0	0	0	2.2906082	2.4522195	-2.1626735	-2.2257819	-0.64675891	-0.59424585	0.70923918	0.65435815	2.1680353	2.2051375	-2.4582243	-2.3451076	-0.58549821	-0.50715613	0.73035002	0.72391689	2.1906376	2.3097734	-1.8471736	-1.8886629	-0.48682365	-0.43132955	0.86233366	0.78920317	2.4756575	2.5302718	8.1772423	7.950449	1	1	0.11111111	0.1	6	6	15	17	1	1	9	10	2	2	1	1	0.11111111	0.1	8	10	0	0	6.6902347	7.5604777	4.7422132	5.2422132	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.7152143	2.5032139	2.7937562	1.4940169	2.0773504	2.1498299	2.9831634	0	0	0	0	1.0528189	1.0713906	0.76294214	0.77186263	5	5	-5.13521	11.882461	1.8569208	5.2541871	-22.490772	-12.142561	-17.18115	-7.1354923	2.81E-14	7.66E-05	0	0	2.21E+12	1.76E+12	-0.82283026	-1.5653607	2.21E+12	1.76E+12	-17.182325	-13.181899	5.5511127	4.1367579	5.5670547	15.999376	4.6379066	9.6269312	5.3096232	5.0070691	-0.81688458	-0.80815661	-0.41175073	-0.44099873	0.11678357	0.11981144	1.9215317	2.0233982	-1.3703232	-1.3344121	-0.3335329	-0.31003183	0.17726839	0.18864295	1.9581957	2.1306241	-0.42887276	-0.40645686	-0.22810394	-0.22021709	0.23386315	0.22727992	2.2078826	2.3249345	0	0.018886067	3.9632449	3.1770711	6.7784739	7.2799649	2.127924	1.1760571	0.26833132	0.36359277	0.27069318	0.62380129	-1.0127903	-1.1724628	0	0	4.2663474	4.4804263	3.4637954	3.7950916	0.005501278	-0.98924792	14	5.0361872	9.2571411	14	1.0346963	1.061231	0.003288722	2.7022099	7.1111112	8.1000004	3.2396693	3.4082839	2	1.9911112	4.2856274	5.2554688	1.8080455	2.0894046	1.0337174	1.1643749	0.86095661	1.09808	3	3	2	3	0	0	-0.38299999	0.90899998	-0.37886	-1.07516	2.9759419	1.8446927	-36622.426	-42564.742	-150930.77	-184861.63	-5.90412	-66.260918	-10.00198	-9.1402903	10.00198	9.1402903	-0.50810999	-0.21468	3.4348791	3.7460229	0	0.2379508	0.35185105	0.7620492	0.68967968	6	6	1	1	1	1	0	0	0.95946878	1.1003499	-0.95946878	-1.1003499	0.26013952	0.26604795	0.38131279	0.29758841	35.700371	6.6995511	17.061544	19.270084	0	17.238026	17.238026	0	12.949531	10.324173	0	14.708499	0	0	24.509808	24.509808	0	24.509808	0	0	0	0	0	19.249496	13.566921	6.6511192	14.418659	0.70868194	0.63497496	0.37800288	0.53017259	0.19421594	0.19267774	0.29131806	0.36502501	0.62199712	0.46982741	0.097102135	0.17234728	94.50975	92.22728	50.410423	77.005196	25.900616	27.98558	38.850147	53.018253	82.949471	68.240334	12.949531	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	2.9847274	1.567044	-32770.703	-38905.734	-145947.98	-180499.42	-6.4352298	-67.67437	-9.9619398	-8.8607302	9.9619398	8.8607302	-0.71767998	-0.31031001	545.29352	637.51495	129.75302	219.74718	415.54047	430.73666	545.29352	624.54602	414.22763	270.51535	131.06584	351.68195	0	15.31763	133.35989	145.24553	133.35989	145.24553	3	3	0	0	2.1130478	2.1560869	1	1	0.22222222	0.69999999	0.1805	0.96700001	32.897186	32.897186	22.044313	7.7454643	0	0	0	25.385227	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	2.7567475	3.27549	3.7813699	23.862217	23.862217	16.78553	0	0	25.385227	3.185575	3.185575	32.897186	2.7567475	69.71508	103.46992	5.2587838	7.7454643	0	0	1.9654809	1.9412261	1.383481	1.6122683	0	0.26677608	55.98	63.32	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.1508632	6.0047355	6.3392239	133.35989	145.24553	160.07373	177.67151	116	128	141.16335	152.8701	19.249496	0	17.742489	17.742489	74.424538	72.142067	12.949531	14.708499	36.991985	44.876331	1.8363346	4.5642428	0.12389466	0.1270265	3.1951678	3.0349832	2.728617	2.4157138	1.7559854	1.4106352	0.77794498	0.73106235	0.38342059	0.38597935	0.15781385	0.11208623	0.041431524	0.003856244	0.005872347	0	357.625	381.5	205.5	213.125	147.375	156.25	122.375	133.625	102.375	114.875	80.5	93	56.375	49.5	33.875	21.625	0.5	0.5	2.0615528	1.8708287	2	1.6583124	0.5	0.5	1.2247449	0.5	1.118034	0.70710677	-2.0988441	-2.1963334	-2.0875463	-2.1713998	-2.0758243	-2.1259847	-6.2950196	-5.2711887	-6.1876097	-5.0976734	-6.1370187	-5.0094485	1.1453547	1.1555315	200.375	150	241.125	182.75	163.25	131.5	63	60.5	27.625	25.75	10.75	7.375	3	0.375	0.75	0	0.22561494	0.2032	0.091930538	0.061739944	0.5360198	1.4094908	0.51857251	1.2912601	0.59486264	1.4732922	0.69166225	1.7919354	0.69911987	2.0148771	0.63890427	1.9865204	0.4563272	1.0077485	0.59152639	0.26915452	0.087374888	0.61110789	0.36282271	1.5868884	0.68349004	2.2980375	0.96321017	2.7796276	1.2623281	3.0924757	2.3495386	3.7266517	4.7665029	4.9489498	5.0637331	0	1.2199094	1.2451557	252.88762	270.54849	308.5	336.875	745.25	713.125	469.75	425.5	230.125	210.625	82.875	82.625	33.25	31.75	11.25	8.25	3	0.375	0.75	0	544.875	563.125	228.625	242.75	66.875	79.125	19.875	22.125	5.625	6	0.5	0.875	0	0	122.127	137.138	88	114	9	12	40	46
Isonicotinamide	3-aminobenzoic acid	Yes	OP	O=C(N)c1ccncc1	O=C(O)c1cc(N)ccc1	3.1545868	2.8235953	-36546.145	-42450.945	-151345.59	-182610.55	-4.5694799	-69.129768	-10.21976	-8.8744297	10.21976	8.8744297	-0.51112998	-0.37266001	17.562757	19.691551	287.94858	307.95233	287.94858	307.95233	1	1	1	1	0	0	0	0	2	2	6	6	15	17	1	3	3	5	9	10	5	6	25.583809	28.183899	1.7055873	1.6578765	6	7	0	0	0	6	7	0	2	1	1	2	0	0	0	2.2906082	2.3725212	-2.1626735	-2.2243841	-0.64675891	-0.60842574	0.70923918	0.6635344	2.1680353	2.194077	-2.4582243	-2.3323245	-0.58549821	-0.52041966	0.73035002	0.7329824	2.1906376	2.3085787	-1.8471736	-1.8851075	-0.48682365	-0.44178835	0.86233366	0.80050927	2.4756575	2.5197377	8.1772423	7.950449	1	1	0.11111111	0.1	6	6	15	17	1	1	9	10	2	2	1	1	0.11111111	0.1	8	10	0	0	6.6902347	7.5604777	4.7422132	5.2422132	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.6983771	2.5032139	2.7877734	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0528189	1.0630852	0.76294214	0.77186263	5	5	-5.13521	-3.5188699	1.8569208	5.1283588	-22.490772	-25.130825	-17.18115	-19.734068	2.81E-14	-1.07E-14	0	0	2.21E+12	3.93E+11	-0.82283026	-2.1319139	2.21E+12	3.93E+11	-17.182325	-13.772816	5.5511127	3.9759228	5.5670547	13.154058	4.6379066	7.1109176	5.3096232	5.3967566	-0.81688458	-0.81248587	-0.41175073	-0.45185375	0.11678357	0.13860972	1.9215317	2.0153043	-1.3703232	-1.334286	-0.3335329	-0.35029814	0.17726839	0.19603482	1.9581957	2.1265452	-0.42887276	-0.40850979	-0.22810394	-0.2271615	0.23386315	0.23892207	2.2078826	2.3171277	0	0	3.9632449	3.269845	6.7784739	6.923811	2.127924	1.3208628	0.26833132	0.40784252	0.27069318	0.67444617	-1.0127903	-1.1955163	0	0	4.2663474	4.4573636	3.4637954	3.7919948	0.005501278	-0.99421871	14	4.7645416	9.2571411	14	1.0346963	1.0361959	0.003288722	3.0721152	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.2856274	5.2554688	1.8080455	2.0894046	1.0337174	1.336655	0.86095661	1.09808	3	3	2	3	0	0	-0.38299999	0.94800001	-0.37886	-1.07516	2.9759419	1.6595087	-36622.426	-42565.363	-150930.77	-181809.77	-5.90412	-66.88147	-10.00198	-9.0825996	10.00198	9.0825996	-0.50810999	-0.25091001	3.4348791	3.7422845	0	0.2379508	0.25764006	0.7620492	0.74235994	6	6	1	1	1	1	0	0	0.95946878	1.0728149	-0.95946878	-1.0728149	0.26013952	0.27151474	0.38131279	0.30526143	35.700371	8.9080906	17.061544	17.061544	0	17.238026	17.238026	0	12.949531	10.324173	0	14.708499	0	0	24.509808	36.764713	0	12.254904	0	0	0	0	0	19.249496	13.566921	6.6511192	14.418659	0.70868194	0.63497496	0.37800288	0.53017259	0.19421594	0.19267774	0.29131806	0.36502501	0.62199712	0.46982741	0.097102135	0.17234728	94.50975	92.22728	50.410423	77.005196	25.900616	27.98558	38.850147	53.018253	82.949471	68.240334	12.949531	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	2.9847274	2.4577556	-32770.703	-38906.242	-145947.98	-177505.06	-6.4352298	-68.182098	-9.9619398	-8.90376	9.9619398	8.90376	-0.71767998	-0.47222999	545.29352	726.69794	129.75302	187.2265	415.54047	539.47144	545.29352	726.69794	414.22763	211.38631	131.06584	515.31165	0	0	133.35989	145.24553	133.35989	145.24553	3	3	0	0	2.1130478	2.3019617	1	1	0.22222222	0	0.1805	0.96700001	32.897186	32.897186	22.044313	7.7454643	0	0	0	25.385227	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	2.7567475	3.27549	3.7813699	23.862217	23.862217	16.78553	0	0	25.385227	3.185575	3.185575	32.897186	2.7567475	69.71508	103.46992	5.2587838	7.7454643	0	0	1.9654809	2.1958089	1.383481	1.4683417	0	0	55.98	63.32	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.2245147	6.0047355	6.3255587	133.35989	145.24553	160.07373	177.67151	116	129	141.16335	156.02254	19.249496	0	17.742489	17.742489	74.424538	72.142067	12.949531	14.708499	36.991985	44.876331	1.8363346	3.5392623	0.12389466	0.1304931	3.1951678	3.0948782	2.728617	2.6385663	1.7559854	1.6105855	0.77794498	0.72747195	0.38342059	0.33414441	0.15781385	0.088530593	0.041431524	0.007518175	0.005872347	0	357.625	387.375	205.5	222	147.375	156.75	122.375	130.75	102.375	111.5	80.5	90.375	56.375	60.875	33.875	34.5	0.5	0.5	2.0615528	6.5	2	6.5192022	0.5	1.118034	1.2247449	0.5	1.118034	1.2247449	-2.0988441	-2.1110818	-2.0875463	-2.084789	-2.0758243	-2.0673547	-6.2950196	-5.3455315	-6.1876097	-5.1439247	-6.1370187	-5.1188793	1.1453547	1.1644319	200.375	161.375	241.125	195.375	163.25	140.375	63	53	27.625	20.375	10.75	6	3	0.625	0.75	0	0.22561494	0.18181819	0.091930538	0.052581262	0.5360198	1.0307541	0.51857251	0.97279978	0.59486264	1.031307	0.69166225	1.2106674	0.69911987	1.3224846	0.63890427	1.2855564	0.4563272	0.8422876	0.59152639	0.79268152	0.087374888	0.50145614	0.36282271	1.0152763	0.68349004	1.606954	0.96321017	2.1374953	1.2623281	2.5181036	2.3495386	3.5447412	4.7665029	5.3354154	5.0637331	0	1.2199094	1.2380788	252.88762	273.71036	308.5	338.875	745.25	758.625	469.75	464.875	230.125	224.125	82.875	79.875	33.25	28.5	11.25	6.875	3	0.625	0.75	0	544.875	597.25	228.625	269.5	66.875	83.75	19.875	26.875	5.625	8.125	0.5	0.875	0	0	122.127	137.138	88	117	9	11	40	46
Isonicotinamide	4-aminobenzoic acid	Yes	OP	O=C(N)c1ccncc1	O=C(O)c1ccc(N)cc1	3.1545868	4.0504847	-36546.145	-42452.867	-151345.59	-181920.14	-4.5694799	-70.638008	-10.21976	-8.9059801	10.21976	8.9059801	-0.51112998	-0.25279999	17.562757	19.691551	287.94858	308.88821	287.94858	308.88821	1	1	1	1	0	0	0	0	2	2	6	6	15	17	1	3	3	5	9	10	5	6	25.583809	28.183899	1.7055873	1.6578765	6	7	0	0	0	6	7	0	2	1	1	2	0	0	0	2.2906082	2.3101141	-2.1626735	-2.223964	-0.64675891	-0.62573951	0.70923918	0.67825997	2.1680353	2.1908302	-2.4582243	-2.3297117	-0.58549821	-0.52494848	0.73035002	0.75860375	2.1906376	2.308213	-1.8471736	-1.8840221	-0.48682365	-0.46451047	0.86233366	0.82201415	2.4756575	2.5166364	8.1772423	7.950449	1	1	0.11111111	0.1	6	6	15	17	1	1	9	10	2	2	1	1	0.11111111	0.1	8	10	0	0	6.6902347	7.5604777	4.7422132	5.2422132	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.6983771	2.5032139	2.7877734	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0528189	1.045857	0.76294214	0.77186263	5	6	-5.13521	0.019747263	1.8569208	5.1323423	-22.490772	-21.753401	-17.18115	-16.358482	2.81E-14	-1.91E-14	0	0	2.21E+12	2.09E+12	-0.82283026	-2.5087388	2.21E+12	2.09E+12	-17.182325	-13.870193	5.5511127	3.9932096	5.5670547	12.997119	4.6379066	7.2526774	5.3096232	5.3949175	-0.81688458	-0.81289911	-0.41175073	-0.45636684	0.11678357	0.13205342	1.9215317	2.0114808	-1.3703232	-1.3342681	-0.3335329	-0.32696947	0.17726839	0.19589595	1.9581957	2.1242905	-0.42887276	-0.40779942	-0.22810394	-0.23028746	0.23386315	0.2393512	2.2078826	2.3133037	0	0	3.9632449	3.2420282	6.7784739	7.2391391	2.127924	1.4276567	0.26833132	0.33934745	0.27069318	0.60905409	-1.0127903	-1.1538885	0	0	4.2663474	4.4764018	3.4637954	3.7945511	0.005501278	-0.98533946	14	5.172564	9.2571411	14	1.0346963	1.0794569	0.003288722	2.5173626	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.2856274	5.2554688	1.8080455	2.0894046	1.0337174	1.336655	0.86095661	1.09808	3	3	2	3	0	0	-0.38299999	0.91100001	-0.37886	-1.07516	2.9759419	3.0173845	-36622.426	-42564.711	-150930.77	-181238.53	-5.90412	-66.230087	-10.00198	-9.1469202	10.00198	9.1469202	-0.50810999	-0.47637001	3.4348791	3.7422845	1	0.2379508	0.17291833	0.7620492	0.82708168	6	6	1	1	1	1	0	0	0.95946878	1.0707543	-0.95946878	-1.0707543	0.26013952	0.27199236	0.38131279	0.30584934	35.700371	8.9080906	17.061544	17.061544	0	17.238026	17.238026	0	12.949531	10.324173	0	14.708499	0	0	24.509808	49.019615	0	0	0	0	0	0	0	19.249496	13.566921	6.6511192	14.418659	0.70868194	0.63497496	0.37800288	0.53017259	0.19421594	0.19267774	0.29131806	0.36502501	0.62199712	0.46982741	0.097102135	0.17234728	94.50975	92.22728	50.410423	77.005196	25.900616	27.98558	38.850147	53.018253	82.949471	68.240334	12.949531	25.032671	0.40000001	0.5	0.66666669	1	2.9847274	3.2461085	-32770.703	-38907.234	-145947.98	-176835.44	-6.4352298	-69.177269	-9.9619398	-8.9711599	9.9619398	8.9711599	-0.71767998	-0.45027	545.29352	770.69543	129.75302	133.26738	415.54047	637.42804	545.29352	770.69543	414.22763	234.86349	131.06584	535.83197	0	0	133.35989	145.24553	133.35989	145.24553	3	3	0	0	2.1130478	2.3706229	1	1	0.22222222	0.69999999	0.1805	0.96700001	32.897186	32.897186	22.044313	7.7454643	0	0	0	25.385227	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	2.7567475	3.27549	3.7813699	23.862217	23.862217	16.78553	0	0	25.385227	3.185575	3.185575	32.897186	2.7567475	69.71508	103.46992	5.2587838	7.7454643	0	0	1.9654809	2.3353014	1.383481	1.3196912	0	0	55.98	63.32	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.3442218	6.0047355	6.3056221	133.35989	145.24553	160.07373	177.67151	116	131.125	141.16335	155.002	19.249496	0	17.742489	17.742489	74.424538	72.142067	12.949531	14.708499	36.991985	44.876331	1.8363346	2.3384914	0.12389466	0.150443	3.1951678	3.1309018	2.728617	2.8100748	1.7559854	1.6948563	0.77794498	0.69907188	0.38342059	0.2994253	0.15781385	0.047826093	0.041431524	0.005983073	0.005872347	0	357.625	383.625	205.5	223	147.375	158.25	122.375	128.125	102.375	103.25	80.5	85.625	56.375	60.75	33.875	36.5	0.5	0.5	2.0615528	6.5192022	2	6.5	0.5	1	1.2247449	1.118034	1.118034	0.5	-2.0988441	-2.0921612	-2.0875463	-2.0799642	-2.0758243	-2.0517123	-6.2950196	-5.3155527	-6.1876097	-5.2474322	-6.1370187	-5.1388597	1.1453547	1.1727194	200.375	165.875	241.125	216.5	163.25	146.125	63	46.875	27.625	17	10.75	2.25	3	0.625	0.75	0	0.22561494	0.16192733	0.091930538	0.027317073	0.5360198	0.69692993	0.51857251	0.73060381	0.59486264	0.748124	0.69166225	0.79286695	0.69911987	0.80904996	0.63890427	0.83284754	0.4563272	0.77597016	0.59152639	0.7875818	0.087374888	0.17122865	0.36282271	0.14983687	0.68349004	0.59652144	0.96321017	1.2198519	1.2623281	1.5963459	2.3495386	3.8181264	4.7665029	5.6351671	5.0637331	0	1.2199094	1.2235585	252.88762	273.07642	308.5	334.125	745.25	771.875	469.75	490.125	230.125	226.875	82.875	73.25	33.25	25.625	11.25	3.5	3	0.625	0.75	0	544.875	606	228.625	273.625	66.875	80.75	19.875	26.375	5.625	8.625	0.5	1.25	0	0	122.127	137.138	88	120	9	11	40	46
Isonicotinamide	2-methoxybenzoic acid	No	OP	O=C(N)c1ccncc1	O=C(O)c1c(OC)cccc1	3.1545868	3.1574333	-36546.145	-48324.402	-151345.59	-221177.33	-4.5694799	-102.34621	-10.21976	-9.3670101	10.21976	9.3670101	-0.51112998	-0.38256001	17.562757	21.820345	287.94858	327.28217	287.94858	327.28217	1	1	1	1	0	0	0	0	2	3	6	6	15	19	1	2	3	5	9	11	5	7	25.583809	27.955736	1.7055873	1.4713545	6	8	0	0	0	6	8	0	2	0	1	3	0	0	0	2.2906082	2.4881821	-2.1626735	-2.2511232	-0.64675891	-0.62891197	0.70923918	0.63345999	2.1680353	2.2366581	-2.4582243	-2.2597575	-0.58549821	-0.55017483	0.73035002	0.73633301	2.1906376	2.3484578	-1.8471736	-1.9703829	-0.48682365	-0.44316489	0.86233366	0.81056511	2.4756575	2.5265718	8.1772423	11.619656	1	2	0.11111111	0.18181819	6	6	15	19	1	1	9	11	2	2	1	2	0.11111111	0.18181819	8	12	0	0	6.6902347	8.2675848	4.7422132	6.0731111	3.309401	4.809401	3.9831276	5.5604777	4.3045306	5.2532187	2.5032139	3.1174536	1.4940169	2.0773504	2.1498299	2.9831634	0	0	0	0	1.0528189	1.063979	0.76294214	0.76807731	5	5	-5.13521	23.69462	1.8569208	5.4289856	-22.490772	-6.9940023	-17.18115	7.835784	2.81E-14	3.23E-14	0	0	2.21E+12	3.05E+09	-0.82283026	-4.1448755	2.21E+12	3.05E+09	-17.182325	-12.710287	5.5511127	3.426358	5.5670547	20.13913	4.6379066	7.0034924	5.3096232	14.829786	-0.81688458	-0.78573012	-0.41175073	-0.45487303	0.11678357	0.062414531	1.9215317	2.0656576	-1.3703232	-0.88776058	-0.3335329	-0.34250471	0.17726839	0.15613264	1.9581957	2.1825528	-0.42887276	-0.48360059	-0.22810394	-0.21768676	0.23386315	0.17267431	2.2078826	2.3459651	0	0.019303005	3.9632449	3.1315875	6.7784739	5.8998499	2.127924	3.0536287	0.26833132	1.0414505	0.27069318	1.3450027	-1.0127903	-1.6396352	0	0	4.2663474	4.4173875	3.4637954	4.089179	0.005501278	-0.99641997	14	4.5554442	9.2571411	14	1.0346963	1.0240217	0.003288722	3.3578286	7.1111112	9.090909	3.2396693	4.1326532	2	2.2145329	4.2856274	6.5231295	1.8080455	2.8546913	1.0337174	1.4780163	0.86095661	1.6928656	3	3	2	1	0	0	-0.38299999	1.5369999	-0.37886	-1.40466	2.9759419	2.7926965	-36622.426	-48481.934	-150930.77	-220130.25	-5.90412	-101.58044	-10.00198	-9.2286301	10.00198	9.2286301	-0.50810999	-0.48047	3.4348791	4.0857267	0	0.2379508	0.44416329	0.7620492	0.56017053	6	6	1	1	1	2	0	0	0.95946878	1.1313336	-0.95946878	-1.1313336	0.26013952	0.25964084	0.38131279	0.30683586	35.700371	24.997658	17.061544	40.524761	0	0	17.238026	0	12.949531	10.324173	0	14.708499	0	0	24.509808	24.509808	0	24.509808	0	0	0	0	0	19.249496	13.566921	6.6511192	10.271297	0.70868194	0.7009362	0.37800288	0.44585112	0.19421594	0.14587718	0.29131806	0.2990638	0.62199712	0.55414891	0.097102135	0.1531866	94.50975	114.54204	50.410423	72.857834	25.900616	23.838217	38.850147	48.870888	82.949471	90.555092	12.949531	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	2.9847274	2.856827	-32770.703	-45012.008	-145947.98	-216300.42	-6.4352298	-100.15726	-9.9619398	-9.4291296	9.9619398	9.4291296	-0.71767998	-0.45504001	545.29352	791.20441	129.75302	350.66409	415.54047	442.25107	545.29352	789.49365	414.22763	415.52991	131.06584	373.84937	0	1.8251319	133.35989	163.41292	133.35989	163.41292	3	3	0	0	2.1130478	2.2803936	1	1	0.22222222	0.72727275	0.1805	1.3934	32.897186	10.999887	22.044313	7.7454643	0	0	0	25.385227	27.047791	27.047791	0	35.383869	0	0	69.71508	70.572739	0	0	0	5.2434282	3.27549	3.9953301	23.862217	23.862217	16.78553	10.999887	0	25.385227	3.185575	8.4290028	32.897186	0	69.71508	70.572739	5.2587838	7.7454643	0	35.383869	1.9654809	2.0663366	1.383481	1.7645204	0	0.28708699	55.98	46.529999	0.7642045	0.68403846	4.1699252	4.4594316	2.1498685	2.2482128	6.0047355	6.6247077	133.35989	163.41292	160.07373	198.09073	116	143	141.16335	167.94308	19.249496	2.503756	17.742489	0	74.424538	109.55946	12.949531	14.708499	36.991985	29.637598	1.8363346	5.1111073	0.12389466	0.23003766	3.1951678	2.86061	2.728617	2.0033534	1.7559854	1.1049311	0.77794498	0.47816193	0.38342059	0.23604259	0.15781385	0.089371555	0.041431524	0.009937301	0.005872347	0	357.625	464.25	205.5	261.25	147.375	199.75	122.375	179.25	102.375	160.375	80.5	122	56.375	64.25	33.875	31.75	0.5	0.5	2.0615528	2	2	1.5	0.5	0.5	1.2247449	0.70710677	1.118034	1.118034	-2.0988441	-2.1626208	-2.0875463	-2.1466377	-2.0758243	-2.1210837	-6.2950196	-5.4193163	-6.1876097	-5.3647571	-6.1370187	-5.3303561	1.1453547	1.1698717	200.375	170.875	241.125	198.875	163.25	141.75	63	54.875	27.625	21.375	10.75	7.75	3	0.75	0.75	0	0.22561494	0.11138923	0.091930538	0.043235704	0.5360198	1.1539232	0.51857251	1.1115481	0.59486264	1.2038478	0.69166225	1.4218197	0.69911987	1.6339142	0.63890427	1.7205881	0.4563272	1.1415124	0.59152639	0.51193792	0.087374888	0.57301962	0.36282271	1.9471911	0.68349004	3.0087571	0.96321017	3.6416967	1.2623281	3.9495811	2.3495386	4.3131318	4.7665029	5.1684556	5.0637331	0	1.2199094	1.2708062	252.88762	292.4325	308.5	371.625	745.25	679.375	469.75	343.25	230.125	160.625	82.875	58.375	33.25	22.25	11.25	7.75	3	0.75	0.75	0	544.875	508.5	228.625	144.375	66.875	18.875	19.875	3.5	5.625	0.875	0.5	0	0	0	122.127	152.149	88	150	9	14	40	50
Isonicotinamide	3-methoxybenzoic acid	Yes	OP	O=C(N)c1ccncc1	O=C(O)c1cc(OC)ccc1	3.1545868	2.1607454	-36546.145	-48327.379	-151345.59	-217159.03	-4.5694799	-105.00012	-10.21976	-9.3951397	10.21976	9.3951397	-0.51112998	-0.50316	17.562757	21.820345	287.94858	332.83936	287.94858	332.83936	1	1	1	1	0	0	0	0	2	3	6	6	15	19	1	2	3	5	9	11	5	7	25.583809	27.955736	1.7055873	1.4713545	6	8	0	0	0	6	8	0	2	0	1	3	0	0	0	2.2906082	2.3716021	-2.1626735	-2.2502959	-0.64675891	-0.62943429	0.70923918	0.64335066	2.1680353	2.2220354	-2.4582243	-2.2509913	-0.58549821	-0.55103028	0.73035002	0.71053165	2.1906376	2.3467748	-1.8471736	-1.9672123	-0.48682365	-0.42657	0.86233366	0.80596524	2.4756575	2.5173752	8.1772423	11.619656	1	2	0.11111111	0.18181819	6	6	15	19	1	1	9	11	2	2	1	2	0.11111111	0.18181819	8	12	0	0	6.6902347	8.2675848	4.7422132	6.0731111	3.309401	4.809401	3.9831276	5.5604777	4.3045306	5.236382	2.5032139	3.1114707	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0528189	1.0630498	0.76294214	0.76807731	5	6	-5.13521	12.824686	1.8569208	5.3133817	-22.490772	-15.592318	-17.18115	-3.8112648	2.81E-14	0.000249591	0	0	2.21E+12	5.04E+11	-0.82283026	-4.885263	2.21E+12	5.04E+11	-17.182325	-9.6909275	5.5511127	3.3902967	5.5670547	16.627472	4.6379066	7.932023	5.3096232	11.781053	-0.81688458	-0.78871047	-0.41175073	-0.46836436	0.11678357	0.071942084	1.9215317	2.054704	-1.3703232	-0.88700759	-0.3335329	-0.39612186	0.17726839	0.15877338	1.9581957	2.1763473	-0.42887276	-0.48330703	-0.22810394	-0.21785948	0.23386315	0.18108861	2.2078826	2.3372076	0	0.019178271	3.9632449	3.2094586	6.7784739	5.9829812	2.127924	3.1417384	0.26833132	1.0063033	0.27069318	1.2851322	-1.0127903	-1.5992471	0	0	4.2663474	4.400394	3.4637954	4.0868974	0.005501278	-0.99604809	14	4.5985265	9.2571411	14	1.0346963	1.0261482	0.003288722	3.2989113	7.1111112	9.090909	3.2396693	4.1326532	2	2.5	4.2856274	6.5231295	1.8080455	2.8546913	1.0337174	1.6685418	0.86095661	1.6928656	3	3	2	1	0	0	-0.38299999	1.576	-0.37886	-1.40466	2.9759419	2.1354787	-36622.426	-48484.105	-150930.77	-215672.8	-5.90412	-103.76401	-10.00198	-9.2091799	10.00198	9.2091799	-0.50810999	-0.56172001	3.4348791	4.0819883	0	0.2379508	0.31464759	0.7620492	0.68898523	6	6	1	1	1	2	0	0	0.95946878	1.0925919	-0.95946878	-1.0925919	0.26013952	0.26662898	0.38131279	0.31840932	35.700371	27.206198	17.061544	38.316223	0	0	17.238026	0	12.949531	10.324173	0	14.708499	0	0	24.509808	36.764713	0	12.254904	0	0	0	0	0	19.249496	13.566921	6.6511192	10.271297	0.70868194	0.7009362	0.37800288	0.44585112	0.19421594	0.14587718	0.29131806	0.2990638	0.62199712	0.55414891	0.097102135	0.1531866	94.50975	114.54204	50.410423	72.857834	25.900616	23.838217	38.850147	48.870888	82.949471	90.555092	12.949531	25.032671	0.40000001	0.5	0.66666669	1	2.9847274	2.1592958	-32770.703	-45015.559	-145947.98	-212287.98	-6.4352298	-103.70963	-9.9619398	-9.4424	9.9619398	9.4424	-0.71767998	-0.53454	545.29352	893.9718	129.75302	280.77606	415.54047	614.81659	545.29352	892.35095	414.22763	292.03146	131.06584	600.23785	0	1.7024596	133.35989	163.41292	133.35989	163.41292	3	3	0	0	2.1130478	2.4239707	1	1	0.22222222	0.090909094	0.1805	1.3934	32.897186	10.999887	22.044313	7.7454643	0	0	0	25.385227	27.047791	27.047791	0	35.383869	0	0	69.71508	70.572739	0	0	0	5.2434282	3.27549	3.9953301	23.862217	23.862217	16.78553	10.999887	0	25.385227	3.185575	8.4290028	32.897186	0	69.71508	70.572739	5.2587838	7.7454643	0	35.383869	1.9654809	2.067975	1.383481	1.7646123	0	0.28638485	55.98	46.529999	0.7642045	0.68403846	4.1699252	4.4594316	2.1498685	2.4086046	6.0047355	6.6027679	133.35989	163.41292	160.07373	198.09073	116	143.125	141.16335	169.26813	19.249496	2.503756	17.742489	0	74.424538	109.55946	12.949531	14.708499	36.991985	29.637598	1.8363346	4.6526527	0.12389466	0.24250837	3.1951678	2.9091244	2.728617	2.2161102	1.7559854	1.3343885	0.77794498	0.53487939	0.38342059	0.20117687	0.15781385	0.053149614	0.041431524	0.002084447	0.005872347	0	357.625	423.875	205.5	243.25	147.375	182.875	122.375	156.125	102.375	125.75	80.5	93	56.375	51.5	33.875	28.5	0.5	6.5192022	2.0615528	0.5	2	6.5	0.5	0.5	1.2247449	0.70710677	1.118034	0.86602539	-2.0988441	-2.1148362	-2.0875463	-2.1107414	-2.0758243	-2.1074567	-6.2950196	-5.2262897	-6.1876097	-5.2119718	-6.1370187	-4.9579058	1.1453547	1.1783911	200.375	196.75	241.125	261.125	163.25	170.75	63	56.25	27.625	17.25	10.75	4.5	3	0.25	0.75	0	0.22561494	0.099111415	0.091930538	0.028823059	0.5360198	0.71256977	0.51857251	0.6711812	0.59486264	0.85984683	0.69166225	0.99331605	0.69911987	1.0828745	0.63890427	0.97747338	0.4563272	0.56085849	0.59152639	0.28942308	0.087374888	0.50524002	0.36282271	1.1552228	0.68349004	1.7107339	0.96321017	2.5303166	1.2623281	3.8264737	2.3495386	5.054924	4.7665029	5.6704912	5.0637331	0	1.2199094	1.2664098	252.88762	296.80362	308.5	375.875	745.25	713	469.75	403.375	230.125	187.375	82.875	59.875	33.25	18.125	11.25	4.5	3	0.25	0.75	0	544.875	516.25	228.625	142.25	66.875	16.625	19.875	3.625	5.625	0.875	0.5	0	0	0	122.127	152.149	88	156	9	13	40	50
Isonicotinamide	4-methoxybenzoic acid	No	OP	O=C(N)c1ccncc1	O=C(O)c1ccc(OC)cc1	3.1545868	3.5508871	-36546.145	-48328.68	-151345.59	-215069.89	-4.5694799	-106.62489	-10.21976	-9.4773397	10.21976	9.4773397	-0.51112998	-0.40463999	17.562757	21.820345	287.94858	333.41901	287.94858	333.41901	1	1	1	1	0	0	0	0	2	3	6	6	15	19	1	2	3	5	9	11	5	7	25.583809	27.955736	1.7055873	1.4713545	6	8	0	0	0	6	8	0	2	0	1	3	0	0	0	2.2906082	2.2813592	-2.1626735	-2.2500479	-0.64675891	-0.63945007	0.70923918	0.65272903	2.1680353	2.2176831	-2.4582243	-2.2489605	-0.58549821	-0.53807992	0.73035002	0.69683492	2.1906376	2.3462913	-1.8471736	-1.9663763	-0.48682365	-0.41864678	0.86233366	0.80024457	2.4756575	2.5146284	8.1772423	11.619656	1	2	0.11111111	0.18181819	6	6	15	19	1	1	9	11	2	2	1	2	0.11111111	0.18181819	8	12	0	0	6.6902347	8.2675848	4.7422132	6.0731111	3.309401	4.809401	3.9831276	5.5604777	4.3045306	5.236382	2.5032139	3.1114707	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0528189	1.0584278	0.76294214	0.76807731	5	7	-5.13521	16.575975	1.8569208	5.4562054	-22.490772	-11.712344	-17.18115	0.070090547	2.81E-14	0.000192666	0	0	2.21E+12	1.32E+09	-0.82283026	-6.1862235	2.21E+12	1.32E+09	-17.182325	-9.4307775	5.5511127	3.3286722	5.5670547	16.637571	4.6379066	7.7208147	5.3096232	11.782434	-0.81688458	-0.78913039	-0.41175073	-0.45096987	0.11678357	0.083411135	1.9215317	2.0495265	-1.3703232	-0.88680965	-0.3335329	-0.34336516	0.17726839	0.16445385	1.9581957	2.1731272	-0.42887276	-0.48339725	-0.22810394	-0.21605732	0.23386315	0.19305076	2.2078826	2.3327622	0	0.012564219	3.9632449	3.2090039	6.7784739	6.0659175	2.127924	3.267777	0.26833132	0.97750384	0.27069318	1.2700218	-1.0127903	-1.586045	0	0	4.2663474	4.4141722	3.4637954	4.0887475	0.005501278	-0.99350101	14	4.8156781	9.2571411	14	1.0346963	1.0399863	0.003288722	3.0023496	7.1111112	9.090909	3.2396693	4.1326532	2	2.5	4.2856274	6.5231295	1.8080455	2.8546913	1.0337174	1.6685418	0.86095661	1.6928656	3	3	2	1	0	0	-0.38299999	1.539	-0.37886	-1.40466	2.9759419	3.3272574	-36622.426	-48485.883	-150930.77	-213863.75	-5.90412	-105.30401	-10.00198	-9.2849903	10.00198	9.2849903	-0.50810999	-0.49022999	3.4348791	4.0819883	0	0.2379508	0.14800239	0.7620492	0.85513669	6	6	1	1	1	2	0	0	0.95946878	1.0896252	-0.95946878	-1.0896252	0.26013952	0.26728249	0.38131279	0.31929502	35.700371	27.206198	17.061544	38.316223	0	0	17.238026	0	12.949531	10.324173	0	14.708499	0	0	24.509808	49.019615	0	0	0	0	0	0	0	19.249496	13.566921	6.6511192	10.271297	0.70868194	0.7009362	0.37800288	0.44585112	0.19421594	0.14587718	0.29131806	0.2990638	0.62199712	0.55414891	0.097102135	0.1531866	94.50975	114.54204	50.410423	72.857834	25.900616	23.838217	38.850147	48.870888	82.949471	90.555092	12.949531	25.032671	0.40000001	0.42857143	0.66666669	0.75	2.9847274	3.3044326	-32770.703	-45016.66	-145947.98	-210358.31	-6.4352298	-104.63957	-9.9619398	-9.5180998	9.9619398	9.5180998	-0.71767998	-0.45664001	545.29352	1021.3279	129.75302	150.92209	415.54047	872.00629	545.29352	1019.7274	414.22763	251.43427	131.06584	768.27417	0	1.6194813	133.35989	163.41292	133.35989	163.41292	3	4	0	0	2.1130478	2.5908844	1	1	0.22222222	0.72727275	0.1805	1.3934	32.897186	10.999887	22.044313	7.7454643	0	0	0	25.385227	27.047791	27.047791	0	35.383869	0	0	69.71508	70.572739	0	0	0	5.2434282	3.27549	3.9953301	23.862217	23.862217	16.78553	10.999887	0	25.385227	3.185575	8.4290028	32.897186	0	69.71508	70.572739	5.2587838	7.7454643	0	35.383869	1.9654809	2.554352	1.383481	1.3203362	0	0.28631788	55.98	46.529999	0.7642045	0.68403846	4.1699252	4.4594316	2.1498685	2.5410447	6.0047355	6.5738969	133.35989	163.41292	160.07373	198.09073	116	143.75	141.16335	168.82259	19.249496	2.503756	17.742489	0	74.424538	109.55946	12.949531	14.708499	36.991985	29.637598	1.8363346	5.2732921	0.12389466	0.23011217	3.1951678	2.9489603	2.728617	2.304764	1.7559854	1.3859372	0.77794498	0.54140872	0.38342059	0.19918504	0.15781385	0.055058561	0.041431524	0.002110697	0.005872347	0	357.625	426.75	205.5	246.25	147.375	185.25	122.375	157.5	102.375	131	80.5	95	56.375	59.75	33.875	34.375	0.5	6.5	2.0615528	0.5	2	6.5192022	0.5	0.5	1.2247449	1.118034	1.118034	1.2247449	-2.0988441	-2.1016572	-2.0875463	-2.0780852	-2.0758243	-2.0722976	-6.2950196	-5.3577099	-6.1876097	-5.27703	-6.1370187	-4.9581866	1.1453547	1.1770983	200.375	212.125	241.125	273.875	163.25	179.5	63	55.375	27.625	16.875	10.75	4.875	3	0.25	0.75	0	0.22561494	0.096491225	0.091930538	0.031746034	0.5360198	0.92673951	0.51857251	0.93176979	0.59486264	1.1992441	0.69166225	1.4596764	0.69911987	1.7185616	0.63890427	1.2064549	0.4563272	0.53066885	0.59152639	0.41722259	0.087374888	0.61663437	0.36282271	1.4657971	0.68349004	2.1147196	0.96321017	3.1490932	1.2623281	4.119379	2.3495386	5.5440536	4.7665029	5.786396	5.0637331	0	1.2199094	1.265407	252.88762	295.35953	308.5	373.75	745.25	733	469.75	425.375	230.125	194.5	82.875	59.5	33.25	17.875	11.25	5	3	0.25	0.75	0	544.875	520.875	228.625	151.5	66.875	15	19.875	4.125	5.625	1	0.5	0.125	0	0	122.127	152.149	88	162	9	13	40	50
Isonicotinamide	2-methylbenzoic acid	Yes	OP	O=C(N)c1ccncc1	O=C(O)c1c(C)cccc1	3.1545868	2.0754995	-36546.145	-40947.34	-151345.59	-183842.44	-4.5694799	-74.286819	-10.21976	-9.7182503	10.21976	9.7182503	-0.51112998	-0.42807001	17.562757	21.018345	287.94858	310.29349	287.94858	310.29349	1	1	1	1	0	0	0	0	2	2	6	6	15	18	1	2	3	4	9	10	5	7	25.583809	25.058651	1.7055873	1.3921472	6	8	0	0	0	6	8	0	2	0	1	2	0	0	0	2.2906082	2.4522195	-2.1626735	-2.2797725	-0.64675891	-0.56033242	0.70923918	0.61995232	2.1680353	2.2670164	-2.4582243	-2.1894598	-0.58549821	-0.46596941	0.73035002	0.70075631	2.1906376	2.3782842	-1.8471736	-1.9935818	-0.48682365	-0.41206786	0.86233366	0.75466013	2.4756575	2.5643148	8.1772423	9.7036562	1	1	0.11111111	0.1	6	6	15	18	1	1	9	10	2	2	1	1	0.11111111	0.1	8	11	0	0	6.6902347	7.5604777	4.7422132	5.6648631	3.309401	4.809401	3.9831276	5.5604777	4.3045306	4.7152143	2.5032139	3.0050812	1.4940169	2.5773504	2.1498299	3.5605135	0	0	0	0	1.0528189	1.0085185	0.76294214	0.72640705	5	5	-5.13521	19.987438	1.8569208	4.0141187	-22.490772	-7.3988876	-17.18115	6.5214858	2.81E-14	2.79E-05	0	0	2.21E+12	3.45E+11	-0.82283026	-2.6635847	2.21E+12	3.45E+11	-17.182325	-8.4712286	5.5511127	3.1056345	5.5670547	16.3368	4.6379066	6.3461704	5.3096232	13.920373	-0.81688458	-0.75107515	-0.41175073	-0.3916522	0.11678357	0.089873739	1.9215317	2.0788174	-1.3703232	-0.85420024	-0.3335329	-0.27715388	0.17726839	0.16344237	1.9581957	2.1849043	-0.42887276	-0.47890645	-0.22810394	-0.20201433	0.23386315	0.19390401	2.2078826	2.3655367	0	0.024352735	3.9632449	2.2959795	6.7784739	4.9241247	2.127924	2.0987177	0.26833132	1.5691592	0.27069318	1.8346711	-1.0127903	-1.8587286	0	0	4.2663474	4.2130008	3.4637954	3.881639	0.005501278	-0.99526489	14	4.6773944	9.2571411	14	1.0346963	1.0305265	0.003288722	3.191117	7.1111112	8.1000004	3.2396693	3.4082839	2	1.9911112	4.2856274	5.5951948	1.8080455	2.2441437	1.0337174	1.2599444	0.86095661	1.2556422	3	2	2	1	0	0	-0.38299999	1.8789999	-0.37886	-1.8282	2.9759419	2.0656672	-36622.426	-41061.328	-150930.77	-182549.69	-5.90412	-70.775902	-10.00198	-9.61905	10.00198	9.61905	-0.50810999	-0.42188999	3.4348791	3.9064074	0	0.2379508	0.34902626	0.7620492	0.65637058	6	6	1	1	1	1	0	0	0.95946878	0.8926658	-0.95946878	-0.8926658	0.26013952	0.32653949	0.38131279	0.36685961	35.700371	15.004698	17.061544	17.061544	0	0	17.238026	0	12.949531	10.324173	0	14.708499	0	0	24.509808	33.211121	0	36.764713	0	0	0	0	0	19.249496	13.566921	6.6511192	7.7675405	0.70868194	0.68757242	0.37800288	0.6152603	0.19421594	0.14375429	0.29131806	0.31242761	0.62199712	0.3847397	0.097102135	0.16867331	94.50975	102.04208	50.410423	91.310295	25.900616	21.334461	38.850147	46.367134	82.949471	57.098915	12.949531	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	2.9847274	1.8891366	-32770.703	-38253.258	-145947.98	-179469.69	-6.4352298	-73.368767	-9.9619398	-9.7938099	9.9619398	9.7938099	-0.71767998	-0.37024	545.29352	639.83118	129.75302	222.7169	415.54047	418.83618	545.29352	638.10931	414.22763	279.03186	131.06584	359.04367	0	1.7556747	133.35989	148.40921	133.35989	148.40921	3	3	0	0	2.1130478	2.1678233	1	1	0.22222222	0	0.1805	1.69322	32.897186	0	22.044313	7.7454643	0	0	0	25.385227	27.047791	30.233366	0	0	0	0	69.71508	70.572739	0	0	0	33.326015	3.27549	3.8138299	23.862217	23.862217	16.78553	0	0	25.385227	3.185575	6.37115	32.897186	0	69.71508	70.572739	5.2587838	7.7454643	0	33.326015	1.9654809	1.8932508	1.383481	1.6978197	0	0.29544866	55.98	37.299999	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.1508632	6.0047355	6.3392239	133.35989	148.40921	160.07373	187.42935	116	135	141.16335	157.06467	19.249496	0	17.742489	0	74.424538	97.059509	12.949531	14.708499	36.991985	27.133842	1.8363346	5.5805168	0.12389466	0.35614181	3.1951678	2.9065828	2.728617	2.1691134	1.7559854	1.0694467	0.77794498	0.3900691	0.38342059	0.15779102	0.15781385	0.047549129	0.041431524	0.004625205	0.005872347	0	357.625	435.875	205.5	246	147.375	183.125	122.375	158.75	102.375	128.25	80.5	100.75	56.375	51.875	33.875	24.625	0.5	6.5954528	2.0615528	1.118034	2	6.5	0.5	0.5	1.2247449	0.70710677	1.118034	0.5	-2.0988441	-2.0997777	-2.0875463	-2.0973504	-2.0758243	-2.0967	-6.2950196	-5.3786516	-6.1876097	-5.3726673	-6.1370187	-5.1760702	1.1453547	1.1370149	200.375	156.375	241.125	206.625	163.25	118.625	63	37.875	27.625	13.375	10.75	4.125	3	0.5	0.75	0	0.22561494	0.079180889	0.091930538	0.026771653	0.5360198	1.176206	0.51857251	1.0688057	0.59486264	1.1692849	0.69166225	1.4372983	0.69911987	1.7653873	0.63890427	1.8103273	0.4563272	0.85320377	0.59152639	0.083212785	0.087374888	0.55269569	0.36282271	1.9401083	0.68349004	3.12429	0.96321017	4.0044117	1.2623281	4.4140959	2.3495386	5.0327959	4.7665029	4.9722948	5.0637331	0	1.2199094	1.2842474	252.88762	274.18784	308.5	352.125	745.25	636.875	469.75	327.375	230.125	135.25	82.875	41.625	33.25	14.5	11.25	4.25	3	0.5	0.75	0	544.875	480.5	228.625	120.75	66.875	16.625	19.875	3.75	5.625	1.125	0.5	0.125	0	0	122.127	136.14999	88	114	9	12	40	46
Isonicotinamide	3-methylbenzoic acid	Yes	OP	O=C(N)c1ccncc1	O=C(O)c1cc(C)ccc1	3.1545868	2.3457303	-36546.145	-40948.426	-151345.59	-180549.94	-4.5694799	-75.372688	-10.21976	-9.7344103	10.21976	9.7344103	-0.51112998	-0.41685	17.562757	21.018345	287.94858	317.61407	287.94858	317.61407	1	1	1	1	0	0	0	0	2	2	6	6	15	18	1	2	3	4	9	10	5	7	25.583809	25.058651	1.7055873	1.3921472	6	8	0	0	0	6	8	0	2	0	1	2	0	0	0	2.2906082	2.3725212	-2.1626735	-2.2788603	-0.64675891	-0.58781713	0.70923918	0.63755804	2.1680353	2.2490211	-2.4582243	-2.1679499	-0.58549821	-0.49177468	0.73035002	0.69904935	2.1906376	2.3768134	-1.8471736	-1.9890242	-0.48682365	-0.41819134	0.86233366	0.77312249	2.4756575	2.5513504	8.1772423	9.7036562	1	1	0.11111111	0.1	6	6	15	18	1	1	9	10	2	2	1	1	0.11111111	0.1	8	11	0	0	6.6902347	7.5604777	4.7422132	5.6648631	3.309401	4.809401	3.9831276	5.5604777	4.3045306	4.6983771	2.5032139	2.9990981	1.4940169	2.5713673	2.1498299	3.5436769	0	0	0	0	1.0528189	0.9928897	0.76294214	0.72640705	5	5	-5.13521	7.792253	1.8569208	3.9879444	-22.490772	-11.523096	-17.18115	-5.6796594	2.81E-14	-1.23E-14	0	0	2.21E+12	8.05E+10	-0.82283026	-2.7728186	2.21E+12	8.05E+10	-17.182325	-9.4918451	5.5511127	3.0237281	5.5670547	11.097814	4.6379066	6.4602399	5.3096232	5.8434367	-0.81688458	-0.75899488	-0.41175073	-0.41007844	0.11678357	0.10367339	1.9215317	2.0669293	-1.3703232	-0.85414499	-0.3335329	-0.29831246	0.17726839	0.1732959	1.9581957	2.1786354	-0.42887276	-0.47910434	-0.22810394	-0.21368495	0.23386315	0.20724915	2.2078826	2.3551476	0	0.017204659	3.9632449	2.2947936	6.7784739	4.9187646	2.127924	2.0916965	0.26833132	1.5755579	0.27069318	1.8365581	-1.0127903	-1.85755	0	0	4.2663474	4.2130013	3.4637954	3.881639	0.005501278	-0.99534577	14	4.6698728	9.2571411	14	1.0346963	1.03008	0.003288722	3.2013936	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.2856274	5.5951948	1.8080455	2.2441437	1.0337174	1.4463648	0.86095661	1.2556422	3	2	2	1	0	0	-0.38299999	1.918	-0.37886	-1.8282	2.9759419	2.2537937	-36622.426	-41063.898	-150930.77	-179690.89	-5.90412	-73.346039	-10.00198	-9.6451597	10.00198	9.6451597	-0.50810999	-0.52237999	3.4348791	3.902669	0	0.2379508	0.26179397	0.7620492	0.74254757	6	6	1	1	1	1	0	0	0.95946878	0.89071107	-0.95946878	-0.89071107	0.26013952	0.32697934	0.38131279	0.36767191	35.700371	15.004698	17.061544	17.061544	0	0	17.238026	0	12.949531	10.324173	0	14.708499	0	0	24.509808	45.466026	0	24.509808	0	0	0	0	0	19.249496	13.566921	6.6511192	7.7675405	0.70868194	0.68757242	0.37800288	0.6152603	0.19421594	0.14375429	0.29131806	0.31242761	0.62199712	0.3847397	0.097102135	0.16867331	94.50975	102.04208	50.410423	91.310295	25.900616	21.334461	38.850147	46.367134	82.949471	57.098915	12.949531	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	2.9847274	2.2536807	-32770.703	-38255.441	-145947.98	-176494	-6.4352298	-75.553513	-9.9619398	-9.8126602	9.9619398	9.8126602	-0.71767998	-0.49136001	545.29352	729.58112	129.75302	190.58623	415.54047	540.57526	545.29352	728.00079	414.22763	212.19759	131.06584	515.80316	0	1.5804119	133.35989	148.40921	133.35989	148.40921	3	3	0	0	2.1130478	2.3148773	1	1	0.22222222	0	0.1805	1.69322	32.897186	0	22.044313	7.7454643	0	0	0	25.385227	27.047791	30.233366	0	0	0	0	69.71508	70.572739	0	0	0	33.326015	3.27549	3.8138299	23.862217	23.862217	16.78553	0	0	25.385227	3.185575	6.37115	32.897186	0	69.71508	70.572739	5.2587838	7.7454643	0	33.326015	1.9654809	2.249748	1.383481	1.4591824	0	0.29509166	55.98	37.299999	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.2245147	6.0047355	6.3255587	133.35989	148.40921	160.07373	187.42935	116	137.125	141.16335	160.46295	19.249496	0	17.742489	0	74.424538	97.059509	12.949531	14.708499	36.991985	27.133842	1.8363346	5.4185605	0.12389466	0.24381192	3.1951678	2.8977411	2.728617	2.0171468	1.7559854	1.1084774	0.77794498	0.46454155	0.38342059	0.19880664	0.15781385	0.048538003	0.041431524	0.005392788	0.005872347	0	357.625	426.125	205.5	243.125	147.375	188.125	122.375	166.625	102.375	148	80.5	105.625	56.375	55.625	33.875	28.5	0.5	0.5	2.0615528	6.5	2	6.5192022	0.5	1.118034	1.2247449	0.5	1.118034	0.70710677	-2.0988441	-2.0585947	-2.0875463	-2.0443769	-2.0758243	-2.033746	-6.2950196	-5.2037349	-6.1876097	-5.1845617	-6.1370187	-5.1748896	1.1453547	1.1645131	200.375	179	241.125	214.125	163.25	140.375	63	46.75	27.625	17.25	10.75	3.875	3	0.625	0.75	0	0.22561494	0.095016614	0.091930538	0.023255814	0.5360198	1.2504904	0.51857251	1.1990354	0.59486264	1.3696629	0.69166225	1.6648248	0.69911987	1.8764578	0.63890427	1.6103327	0.4563272	0.91204768	0.59152639	0.55457705	0.087374888	0.66302377	0.36282271	2.1146455	0.68349004	3.0531223	0.96321017	3.6885462	1.2623281	4.0723929	2.3495386	5.2195187	4.7665029	5.391602	5.0637331	0	1.2199094	1.2614437	252.88762	284.19815	308.5	358.5	745.25	662.5	469.75	344	230.125	155.25	82.875	50.625	33.25	17.875	11.25	3.875	3	0.625	0.75	0	544.875	483.5	228.625	129.875	66.875	14.875	19.875	3.875	5.625	0.625	0.5	0	0	0	122.127	136.14999	88	117	9	11	40	46
Isonicotinamide	4-methylbenzoic acid	Yes	OP	O=C(N)c1ccncc1	O=C(O)c1ccc(C)cc1	3.1545868	2.7964301	-36546.145	-40948.895	-151345.59	-179797.78	-4.5694799	-75.838829	-10.21976	-9.8258801	10.21976	9.8258801	-0.51112998	-0.46404999	17.562757	21.018345	287.94858	320.60037	287.94858	320.60037	1	1	1	1	0	0	0	0	2	2	6	6	15	18	1	2	3	4	9	10	5	7	25.583809	25.058651	1.7055873	1.3921472	6	8	0	0	0	6	8	0	2	0	1	2	0	0	0	2.2906082	2.3101141	-2.1626735	-2.27864	-0.64675891	-0.60994148	0.70923918	0.6534192	2.1680353	2.2438807	-2.4582243	-2.1616442	-0.58549821	-0.51458442	0.73035002	0.71033216	2.1906376	2.3764119	-1.8471736	-1.9878585	-0.48682365	-0.42967278	0.86233366	0.79046726	2.4756575	2.5476093	8.1772423	9.7036562	1	1	0.11111111	0.1	6	6	15	18	1	1	9	10	2	2	1	1	0.11111111	0.1	8	11	0	0	6.6902347	7.5604777	4.7422132	5.6648631	3.309401	4.809401	3.9831276	5.5604777	4.3045306	4.6983771	2.5032139	2.9990981	1.4940169	2.5713673	2.1498299	3.5436769	0	0	0	0	1.0528189	0.99926603	0.76294214	0.72640705	5	6	-5.13521	7.6625547	1.8569208	4.0178943	-22.490772	-11.703471	-17.18115	-5.8218293	2.81E-14	4.68E-14	0	0	2.21E+12	1.30E+10	-0.82283026	-2.8278949	2.21E+12	1.30E+10	-17.182325	-9.5515213	5.5511127	2.993613	5.5670547	11.088458	4.6379066	6.4728765	5.3096232	5.8816419	-0.81688458	-0.76092237	-0.41175073	-0.42253673	0.11678357	0.10562832	1.9215317	2.061069	-1.3703232	-0.8541218	-0.3335329	-0.30489099	0.17726839	0.17916173	1.9581957	2.1751938	-0.42887276	-0.47876453	-0.22810394	-0.22336918	0.23386315	0.21619597	2.2078826	2.349946	0	0.014920024	3.9632449	2.2947257	6.7784739	4.9204535	2.127924	2.0932884	0.26833132	1.5752028	0.27069318	1.8361248	-1.0127903	-1.8569556	0	0	4.2663474	4.2130013	3.4637954	3.881639	0.005501278	-0.99534994	14	4.6694822	9.2571411	14	1.0346963	1.030057	0.003288722	3.2019267	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.2856274	5.5951948	1.8080455	2.2441437	1.0337174	1.4463648	0.86095661	1.2556422	3	2	2	1	0	0	-0.38299999	1.881	-0.37886	-1.8282	2.9759419	2.3255525	-36622.426	-41064.078	-150930.77	-178928.86	-5.90412	-73.524628	-10.00198	-9.7383804	10.00198	9.7383804	-0.50810999	-0.59603	3.4348791	3.902669	0	0.2379508	0.17459813	0.7620492	0.8294971	6	6	1	1	1	1	0	0	0.95946878	0.89049762	-0.95946878	-0.89049762	0.26013952	0.32704854	0.38131279	0.36776012	35.700371	15.004698	17.061544	17.061544	0	0	17.238026	0	12.949531	10.324173	0	14.708499	0	0	24.509808	43.257484	0	26.718348	0	0	0	0	0	19.249496	13.566921	6.6511192	7.7675405	0.70868194	0.68757242	0.37800288	0.6152603	0.19421594	0.14375429	0.29131806	0.31242761	0.62199712	0.3847397	0.097102135	0.16867331	94.50975	102.04208	50.410423	91.310295	25.900616	21.334461	38.850147	46.367134	82.949471	57.098915	12.949531	25.032671	0.40000001	0.5	0.66666669	1	2.9847274	2.6035209	-32770.703	-38255.641	-145947.98	-175803.05	-6.4352298	-75.754318	-9.9619398	-9.8654499	9.9619398	9.8654499	-0.71767998	-0.52181	545.29352	773.37054	129.75302	134.75313	415.54047	640.19769	545.29352	771.79022	414.22763	252.89268	131.06584	518.8974	0	1.5804119	133.35989	148.40921	133.35989	148.40921	3	3	0	0	2.1130478	2.3833344	1	1	0.22222222	0	0.1805	1.69322	32.897186	0	22.044313	7.7454643	0	0	0	25.385227	27.047791	30.233366	0	0	0	0	69.71508	70.572739	0	0	0	33.326015	3.27549	3.8138299	23.862217	23.862217	16.78553	0	0	25.385227	3.185575	6.37115	32.897186	0	69.71508	70.572739	5.2587838	7.7454643	0	33.326015	1.9654809	2.4158368	1.383481	1.2841228	0	0.29508856	55.98	37.299999	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.3442218	6.0047355	6.3056221	133.35989	148.40921	160.07373	187.42935	116	136.25	141.16335	159.22061	19.249496	0	17.742489	0	74.424538	97.059509	12.949531	14.708499	36.991985	27.133842	1.8363346	5.8408322	0.12389466	0.2500667	3.1951678	2.9188821	2.728617	2.0845656	1.7559854	1.1145234	0.77794498	0.45748779	0.38342059	0.19994889	0.15781385	0.043704011	0.041431524	0.007484135	0.005872347	0	357.625	432.375	205.5	246.25	147.375	187.75	122.375	165.625	102.375	146.875	80.5	107.5	56.375	59.75	33.875	30.25	0.5	0.5	2.0615528	6.5	2	6.5192022	0.5	1	1.2247449	0.5	1.118034	1.118034	-2.0988441	-2.0467517	-2.0875463	-2.0392938	-2.0758243	-2.0254707	-6.2950196	-5.25459	-6.1876097	-5.2545552	-6.1370187	-5.1517811	1.1453547	1.1657606	200.375	186.75	241.125	220.75	163.25	140.5	63	46.625	27.625	16.875	10.75	3.25	3	0.875	0.75	0	0.22561494	0.095872171	0.091930538	0.020377358	0.5360198	1.2561911	0.51857251	1.2327484	0.59486264	1.5230179	0.69166225	1.818468	0.69911987	2.0462432	0.63890427	1.5046934	0.4563272	0.83231711	0.59152639	0.59155208	0.087374888	0.71614516	0.36282271	2.1535623	0.68349004	3.2272201	0.96321017	3.9904416	1.2623281	4.3184867	2.3495386	5.2282104	4.7665029	5.6099572	5.0637331	0	1.2199094	1.2577461	252.88762	283.44354	308.5	356.5	745.25	671.125	469.75	351.5	230.125	154.625	82.875	50.375	33.25	18	11.25	3.375	3	0.875	0.75	0	544.875	484.375	228.625	130.75	66.875	14.125	19.875	3.75	5.625	1.125	0.5	0.125	0	0	122.127	136.14999	88	120	9	11	40	46
Isonicotinamide	2-nitrobenzamide	Yes	OP	O=C(N)c1ccncc1	O=[N+]([O-])c1c(C(=O)N)cccc1	3.1545868	6.6256027	-36546.145	-54203.668	-151345.59	-251577.67	-4.5694799	-6.9549298	-10.21976	-10.74602	10.21976	10.74602	-0.51112998	-1.1318901	17.562757	20.926758	287.94858	322.53464	287.94858	322.53464	1	1	1	1	0	0	0	0	2	1	6	6	15	18	1	1	3	2	9	12	5	7	25.583809	33.142502	1.7055873	1.8412502	6	7	0	0	0	6	6	0	2	2	1	3	0	0	0	2.2906082	2.5854459	-2.1626735	-2.1676178	-0.64675891	-0.58470666	0.70923918	0.64413494	2.1680353	2.2776952	-2.4582243	-2.4576108	-0.58549821	-0.50321871	0.73035002	0.70968896	2.1906376	2.3234222	-1.8471736	-1.8986244	-0.48682365	-0.43669635	0.86233366	0.78885633	2.4756575	2.5275078	8.1772423	8.1132421	1	2	0.11111111	0.16666667	6	6	15	18	1	2	9	12	2	2	1	2	0.11111111	0.16666667	8	10	0	0	6.6902347	9.1378279	4.7422132	6.0587096	3.309401	3.809401	3.9831276	4.5604777	4.3045306	5.6258979	2.5032139	3.1589048	1.4940169	2.0773504	2.1498299	2.9831634	0	0	0	0	1.0528189	1.1898729	0.76294214	0.86057937	5	5	-5.13521	14.293278	1.8569208	5.4124789	-22.490772	-16.835554	-17.18115	-5.8081474	2.81E-14	0.000129204	0	0	2.21E+12	2.29E+09	-0.82283026	-3.4751968	2.21E+12	2.29E+09	-17.182325	-17.98315	5.5511127	3.9738874	5.5670547	12.146917	4.6379066	10.71493	5.3096232	11.027407	-0.81688458	-0.8160646	-0.41175073	-0.44559866	0.11678357	0.090237387	1.9215317	2.1032467	-1.3703232	-1.3703469	-0.3335329	-0.27061343	0.17726839	0.16303998	1.9581957	2.1583867	-0.42887276	-0.49122706	-0.22810394	-0.20506467	0.23386315	0.22058716	2.2078826	2.3523178	0	0.044073656	3.9632449	4.7687407	6.7784739	7.1835566	2.127924	2.3787475	0.26833132	1.1213793	0.27069318	1.1213793	-1.0127903	-1.890115	0	0	4.2663474	5.4585238	3.4637954	4.2686186	0.005501278	0	14	14	9.2571411	14	1.0346963	1	0.003288722	0	7.1111112	10.083333	3.2396693	4.296875	2	2.4930749	4.2856274	6.4012899	1.8080455	2.5998101	1.0337174	1.4517874	0.86095661	1.3868449	3	5	2	2	0	0	-0.38299999	0.78200001	-0.37886	-2.4272299	2.9759419	6.4592452	-36622.426	-54342.645	-150930.77	-249873.31	-5.90412	3.5044701	-10.00198	-10.57882	10.00198	10.57882	-0.50810999	-1.26643	3.4348791	4.1123996	1	0.2379508	0.49915338	0.7620492	0.57900065	6	6	1	1	1	2	0	0	0.95946878	1.308681	-0.95946878	-1.308681	0.26013952	0.21652886	0.38131279	0.27942193	35.700371	12.254904	17.061544	21.089579	0	2.2085397	17.238026	17.238026	12.949531	0	0	19.649082	0	0	24.509808	12.254904	0	24.509808	0	0	0	0	0	19.249496	47.497971	6.6511192	6.6511192	0.70868194	0.54823142	0.37800288	0.5565449	0.19421594	0.33148324	0.29131806	0.45176858	0.62199712	0.44345507	0.097102135	0.12028533	94.50975	89.555756	50.410423	90.913803	25.900616	54.14909	38.850147	73.798172	82.949471	72.440132	12.949531	19.649082	0.40000001	0.40000001	0.66666669	0.66666669	2.9847274	6.2563767	-32770.703	-48984.035	-145947.98	-243008.92	-6.4352298	-19.508221	-9.9619398	-10.04003	9.9619398	10.04003	-0.71767998	-1.21279	545.29352	851.1109	129.75302	408.85794	415.54047	474.26108	545.29352	819.10278	414.22763	407.45297	131.06584	407.30618	0	36.351753	133.35989	163.35393	133.35989	163.35393	3	3	0	1	2.1130478	2.2633994	1	1	0.22222222	0.083333336	0.1805	0.69370002	32.897186	32.897186	22.044313	12.344399	0	0	0	50.935009	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	2.7567475	3.27549	4.1614299	23.862217	30.947832	16.78553	0	0	50.935009	3.185575	3.185575	32.897186	35.653934	69.71508	70.572739	5.2587838	5.2587838	0	0	1.9654809	1.9847109	1.383481	1.6159436	0	0.41666481	55.98	88.910004	0.7642045	0.65002245	4.1699252	4.5849624	2.1498685	2.2819316	6.0047355	6.8899331	133.35989	163.35393	160.07373	193.05133	116	139.625	141.16335	166.9099	19.249496	13.566921	17.742489	17.742489	74.424538	76.170105	12.949531	46.880581	36.991985	31.30941	1.8363346	5.0558538	0.12389466	0.123343	3.1951678	2.9921572	2.728617	2.4681861	1.7559854	1.6658821	0.77794498	0.87965935	0.38342059	0.38592207	0.15781385	0.1280261	0.041431524	0.044424273	0.005872347	0.010351541	357.625	428.5	205.5	229.875	147.375	165.25	122.375	140	102.375	117.25	80.5	91.75	56.375	54	33.875	27.625	0.5	1.8708287	2.0615528	0.5	2	1.5	0.5	0.70710677	1.2247449	0.5	1.118034	0.5	-2.0988441	-2.2940843	-2.0875463	-2.2879503	-2.0758243	-2.2837274	-6.2950196	-6.5603542	-6.1876097	-6.4750438	-6.1370187	-6.4028258	1.1453547	1.168588	200.375	160.875	241.125	221.625	163.25	192.75	63	84.375	27.625	29.5	10.75	10.25	3	3.75	0.75	0.875	0.22561494	0.22163388	0.091930538	0.08392857	0.5360198	1.5142655	0.51857251	1.5502462	0.59486264	1.7583662	0.69166225	2.0697594	0.69911987	2.3855202	0.63890427	2.4948964	0.4563272	1.5629469	0.59152639	0.85627556	0.087374888	0.60167998	0.36282271	1.5141116	0.68349004	2.1461599	0.96321017	2.6936998	1.2623281	3.3766644	2.3495386	4.0972476	4.7665029	5.150949	5.0637331	4.9618278	1.2199094	1.2784475	252.88762	294.98669	308.5	377.125	745.25	801.875	469.75	509.625	230.125	278	82.875	108.25	33.25	36.625	11.25	11.75	3	3.75	0.75	0.875	544.875	641	228.625	288	66.875	85.25	19.875	23.875	5.625	7.125	0.5	1.5	0	0	122.127	166.136	88	188	9	16	40	56
Isonicotinamide	3-nitrobenzamide	Yes	OP	O=C(N)c1ccncc1	O=[N+]([O-])c1cc(C(=O)N)ccc1	3.1545868	1.6988782	-36546.145	-54207.766	-151345.59	-243884.5	-4.5694799	-11.21342	-10.21976	-10.84908	10.21976	10.84908	-0.51112998	-1.3331	17.562757	20.926758	287.94858	323.77954	287.94858	323.77954	1	1	1	1	0	0	0	0	2	1	6	6	15	18	1	1	3	2	9	12	5	7	25.583809	33.142502	1.7055873	1.8412502	6	7	0	0	0	6	6	0	2	2	1	3	0	0	0	2.2906082	2.4419808	-2.1626735	-2.173847	-0.64675891	-0.62150639	0.70923918	0.67570043	2.1680353	2.25317	-2.4582243	-2.4579301	-0.58549821	-0.55475259	0.73035002	0.71831417	2.1906376	2.3223822	-1.8471736	-1.8940754	-0.48682365	-0.46047983	0.86233366	0.82815611	2.4756575	2.5200059	8.1772423	8.1132421	1	2	0.11111111	0.16666667	6	6	15	18	1	2	9	12	2	2	1	2	0.11111111	0.16666667	8	10	0	0	6.6902347	9.1378279	4.7422132	6.0587096	3.309401	3.809401	3.9831276	4.5604777	4.3045306	5.6090608	2.5032139	3.1529217	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0528189	1.1782695	0.76294214	0.86057937	5	6	-5.13521	24.679375	1.8569208	5.3885832	-22.490772	-0.70969123	-17.18115	8.9730453	2.81E-14	4.72E-14	0	0	2.21E+12	2.36E+12	-0.82283026	-2.6661816	2.21E+12	2.36E+12	-17.182325	-14.872872	5.5511127	3.9061027	5.5670547	7.9298868	4.6379066	6.411644	5.3096232	9.6827364	-0.81688458	-0.81673664	-0.41175073	-0.45229775	0.11678357	0.10782415	1.9215317	2.0880406	-1.3703232	-1.3703321	-0.3335329	-0.30003044	0.17726839	0.17246847	1.9581957	2.1528516	-0.42887276	-0.49124217	-0.22810394	-0.21768905	0.23386315	0.22797954	2.2078826	2.3436308	0	0	3.9632449	4.8324347	6.7784739	7.4588933	2.127924	2.7959349	0.26833132	1.0204688	0.27069318	1.0204688	-1.0127903	-1.8200525	0	0	4.2663474	5.452817	3.4637954	4.2678523	0.005501278	0	14	14	9.2571411	14	1.0346963	1	0.003288722	0	7.1111112	10.083333	3.2396693	4.296875	2	2.7777777	4.2856274	6.4012899	1.8080455	2.5998101	1.0337174	1.6175778	0.86095661	1.3868449	3	5	2	2	0	0	-0.38299999	0.82099998	-0.37886	-2.4272299	2.9759419	4.3118911	-36622.426	-54342.438	-150930.77	-242604.73	-5.90412	3.4693201	-10.00198	-10.63514	10.00198	10.63514	-0.50810999	-1.46163	3.4348791	4.1086617	1	0.2379508	0.24669982	0.7620492	0.75330019	6	6	1	1	1	2	0	0	0.95946878	1.2539902	-0.95946878	-1.2539902	0.26013952	0.21679081	0.38131279	0.2917538	35.700371	26.718348	17.061544	21.089579	0	0	17.238026	17.238026	12.949531	12.949531	0	6.6995511	0	0	24.509808	12.254904	0	12.254904	0	0	0	0	0	19.249496	47.497971	6.6511192	6.6511192	0.70868194	0.54823142	0.37800288	0.48152435	0.19421594	0.33148324	0.29131806	0.45176858	0.62199712	0.51847565	0.097102135	0.12028533	94.50975	89.555756	50.410423	78.658897	25.900616	54.14909	38.850147	73.798172	82.949471	84.69503	12.949531	19.649082	0.40000001	0.5	0.66666669	1	2.9847274	1.7068863	-32770.703	-48986.438	-145947.98	-236079.95	-6.4352298	-22.33033	-9.9619398	-10.13313	9.9619398	10.13313	-0.71767998	-1.4018	545.29352	1092.3618	129.75302	269.48547	415.54047	822.8764	545.29352	1092.3618	414.22763	646.61633	131.06584	445.74557	0	0	133.35989	163.35393	133.35989	163.35393	3	3	0	1	2.1130478	2.5641971	1	1	0.22222222	0.83333331	0.1805	0.69370002	32.897186	32.897186	22.044313	12.344399	0	0	0	50.935009	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	2.7567475	3.27549	4.1614299	23.862217	30.947832	16.78553	0	0	50.935009	3.185575	3.185575	32.897186	35.653934	69.71508	70.572739	5.2587838	5.2587838	0	0	1.9654809	2.1412246	1.383481	1.5986793	0	0	55.98	88.910004	0.7642045	0.65002245	4.1699252	4.5849624	2.1498685	2.4735358	6.0047355	6.8644905	133.35989	163.35393	160.07373	193.05133	116	141	141.16335	166.01479	19.249496	13.566921	17.742489	17.742489	74.424538	76.170105	12.949531	46.880581	36.991985	31.30941	1.8363346	3.694813	0.12389466	0.1511718	3.1951678	3.0448763	2.728617	2.6669593	1.7559854	1.9885854	0.77794498	0.75326246	0.38342059	0.33807263	0.15781385	0.13816914	0.041431524	0.053839933	0.005872347	0.010915558	357.625	475.625	205.5	274.75	147.375	193.25	122.375	153	102.375	122.875	80.5	99.375	56.375	74.375	33.875	50.125	0.5	0.5	2.0615528	0.5	2	0.70710677	0.5	0.5	1.2247449	0.70710677	1.118034	0.5	-2.0988441	-2.3575728	-2.0875463	-2.3566287	-2.0758243	-2.3411868	-6.2950196	-6.4468808	-6.1876097	-6.4282165	-6.1370187	-6.37819	1.1453547	1.1805631	200.375	194.25	241.125	262.125	163.25	204.875	63	71.375	27.625	27.5	10.75	10.875	3	4.125	0.75	0.875	0.22561494	0.17464425	0.091930538	0.080065362	0.5360198	0.57567871	0.51857251	0.5267629	0.59486264	0.5408482	0.69166225	0.61664093	0.69911987	0.73467475	0.63890427	0.62274456	0.4563272	0.22062442	0.59152639	0.32326806	0.087374888	0.50560689	0.36282271	0.78861183	0.68349004	1.1112779	0.96321017	2.2359369	1.2623281	3.1721296	2.3495386	4.4620953	4.7665029	4.9775376	5.0637331	5.9688025	1.2199094	1.2664576	252.88762	298.47034	308.5	378	745.25	851.875	469.75	552.25	230.125	288	82.875	93.125	33.25	33.75	11.25	12.25	3	4.125	0.75	0.875	544.875	657.625	228.625	290.125	66.875	83.125	19.875	21.75	5.625	6.25	0.5	1.375	0	0	122.127	166.136	88	197	9	15	40	56
Isonicotinamide	4-nitrobenzamide	Yes	OP	O=C(N)c1ccncc1	O=[N+]([O-])c1ccc(C(=O)N)cc1	3.1545868	4.8000274	-36546.145	-54207.488	-151345.59	-241813.5	-4.5694799	-10.93392	-10.21976	-10.79514	10.21976	10.79514	-0.51112998	-1.4876699	17.562757	20.926758	287.94858	324.35437	287.94858	324.35437	1	1	1	1	0	0	0	0	2	1	6	6	15	18	1	1	3	2	9	12	5	7	25.583809	33.142502	1.7055873	1.8412502	6	7	0	0	0	6	6	0	2	2	1	3	0	0	0	2.2906082	2.3313606	-2.1626735	-2.1757815	-0.64675891	-0.64740723	0.70923918	0.69959992	2.1680353	2.2460606	-2.4582243	-2.4579799	-0.58549821	-0.56862271	0.73035002	0.73025155	2.1906376	2.3220718	-1.8471736	-1.8926876	-0.48682365	-0.48018011	0.86233366	0.85949534	2.4756575	2.5178497	8.1772423	8.1132421	1	2	0.11111111	0.16666667	6	6	15	18	1	2	9	12	2	2	1	2	0.11111111	0.16666667	8	10	0	0	6.6902347	9.1378279	4.7422132	6.0587096	3.309401	3.809401	3.9831276	4.5604777	4.3045306	5.6090608	2.5032139	3.1529217	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0528189	1.1761841	0.76294214	0.86057937	5	7	-5.13521	30.504381	1.8569208	5.3559251	-22.490772	5.5444455	-17.18115	15.26415	2.81E-14	9.53E-15	0	0	2.21E+12	7.41E+09	-0.82283026	-2.7887733	2.21E+12	7.41E+09	-17.182325	-15.445604	5.5511127	3.9600785	5.5670547	7.9010439	4.6379066	5.9242277	5.3096232	9.7197046	-0.81688458	-0.81670791	-0.41175073	-0.4464919	0.11678357	0.11016829	1.9215317	2.0816998	-1.3703232	-1.37033	-0.3335329	-0.30069253	0.17726839	0.17799145	1.9581957	2.1499765	-0.42887276	-0.49113113	-0.22810394	-0.22696163	0.23386315	0.23406	2.2078826	2.3393211	0	0	3.9632449	4.8434176	6.7784739	7.5103564	2.127924	2.8808727	0.26833132	1.0043944	0.27069318	1.0043944	-1.0127903	-1.8078282	0	0	4.2663474	5.4564285	3.4637954	4.2683372	0.005501278	0	14	14	9.2571411	14	1.0346963	1	0.003288722	0	7.1111112	10.083333	3.2396693	4.296875	2	2.7777777	4.2856274	6.4012899	1.8080455	2.5998101	1.0337174	1.6175778	0.86095661	1.3868449	3	5	2	2	0	0	-0.38299999	0.78399998	-0.37886	-2.4272299	2.9759419	4.4349551	-36622.426	-54344.547	-150930.77	-240511.95	-5.90412	1.3591599	-10.00198	-10.57996	10.00198	10.57996	-0.50810999	-1.35111	3.4348791	4.1086617	1	0.2379508	0.13974147	0.7620492	0.86025852	6	6	1	1	1	2	0	0	0.95946878	1.2364148	-0.95946878	-1.2364148	0.26013952	0.21931531	0.38131279	0.29590288	35.700371	26.718348	17.061544	21.089579	0	0	17.238026	17.238026	12.949531	12.949531	0	6.6995511	0	0	24.509808	24.509808	0	0	0	0	0	0	0	19.249496	47.497971	6.6511192	6.6511192	0.70868194	0.54823142	0.37800288	0.48152435	0.19421594	0.33148324	0.29131806	0.45176858	0.62199712	0.51847565	0.097102135	0.12028533	94.50975	89.555756	50.410423	78.658897	25.900616	54.14909	38.850147	73.798172	82.949471	84.69503	12.949531	19.649082	0.40000001	0.42857143	0.66666669	0.75	2.9847274	4.4665523	-32770.703	-48985.449	-145947.98	-233897.09	-6.4352298	-21.339161	-9.9619398	-10.20824	9.9619398	10.20824	-0.71767998	-1.60325	545.29352	1222.7729	129.75302	170.87209	415.54047	1051.9009	545.29352	1222.7729	414.22763	352.40723	131.06584	870.36572	0	0	133.35989	163.35393	133.35989	163.35393	3	4	0	1	2.1130478	2.7129455	1	1	0.22222222	0.083333336	0.1805	0.69370002	32.897186	32.897186	22.044313	12.344399	0	0	0	50.935009	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	2.7567475	3.27549	4.1614299	23.862217	30.947832	16.78553	0	0	50.935009	3.185575	3.185575	32.897186	35.653934	69.71508	70.572739	5.2587838	5.2587838	0	0	1.9654809	2.401618	1.383481	1.3493451	0	0	55.98	88.910004	0.7642045	0.65002245	4.1699252	4.5849624	2.1498685	2.6133058	6.0047355	6.8320513	133.35989	163.35393	160.07373	193.05133	116	141.25	141.16335	164.69667	19.249496	13.566921	17.742489	17.742489	74.424538	76.170105	12.949531	46.880581	36.991985	31.30941	1.8363346	3.5784836	0.12389466	0.16889441	3.1951678	3.1004405	2.728617	2.827431	1.7559854	2.2697856	0.77794498	0.70395321	0.38342059	0.27885354	0.15781385	0.09179344	0.041431524	0.040896963	0.005872347	0.007388825	357.625	465.875	205.5	272.5	147.375	188.875	122.375	143.25	102.375	110.375	80.5	86.625	56.375	71.375	33.875	52.5	0.5	0.5	2.0615528	0.5	2	1	0.5	0.5	1.2247449	0.5	1.118034	0.70710677	-2.0988441	-2.3218033	-2.0875463	-2.3133585	-2.0758243	-2.3071356	-6.2950196	-6.5177035	-6.1876097	-6.3663292	-6.1370187	-6.2670679	1.1453547	1.180208	200.375	196.25	241.125	284.5	163.25	231.75	63	61.625	27.625	22.25	10.75	7	3	2.875	0.75	0.75	0.22561494	0.1482462	0.091930538	0.05322862	0.5360198	0.46934873	0.51857251	0.40426195	0.59486264	0.34260961	0.69166225	0.26820734	0.69911987	0.24410039	0.63890427	0.33411768	0.4563272	0.30066925	0.59152639	0.34473112	0.087374888	0.38709337	0.36282271	0.38656434	0.68349004	0.47702849	0.96321017	1.8248966	1.2623281	3.3124638	2.3495386	5.7887697	4.7665029	6.4371548	5.0637331	6.2822728	1.2199094	1.2640395	252.88762	297.06348	308.5	375.5	745.25	879	469.75	598.375	230.125	310.875	82.875	80.875	33.25	28	11.25	7.625	3	2.875	0.75	0.75	544.875	682.75	228.625	313.875	66.875	79.125	19.875	19.25	5.625	5.75	0.5	0.625	0	0	122.127	166.136	88	206	9	15	40	56
Isonicotinamide	2-hydroxybenzamide	Yes	OP	O=C(N)c1ccncc1	O=C(N)c1c(O)cccc1	3.1545868	3.8896804	-36546.145	-42444.27	-151345.59	-186099.22	-4.5694799	-62.451	-10.21976	-9.2981997	10.21976	9.2981997	-0.51112998	-0.26249	17.562757	19.691551	287.94858	304.73099	287.94858	304.73099	1	1	1	1	0	0	0	0	2	2	6	6	15	17	1	2	3	4	9	10	5	6	25.583809	28.183899	1.7055873	1.6578765	6	7	0	0	0	6	7	0	2	1	1	2	0	0	0	2.2906082	2.4522195	-2.1626735	-2.2027767	-0.64675891	-0.65055907	0.70923918	0.69603491	2.1680353	2.2059813	-2.4582243	-2.4557157	-0.58549821	-0.58408511	0.73035002	0.73457515	2.1906376	2.3302615	-1.8471736	-1.8849934	-0.48682365	-0.47917178	0.86233366	0.85186768	2.4756575	2.5167747	8.1772423	7.950449	1	1	0.11111111	0.1	6	6	15	17	1	1	9	10	2	2	1	1	0.11111111	0.1	8	10	0	0	6.6902347	7.5604777	4.7422132	5.2422132	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.7152143	2.5032139	2.7937562	1.4940169	2.0773504	2.1498299	2.9831634	0	0	0	0	1.0528189	1.0745387	0.76294214	0.77186263	5	5	-5.13521	2.1701744	1.8569208	3.8158994	-22.490772	-18.695351	-17.18115	-14.114732	2.81E-14	-9.68E-08	0	0	2.21E+12	6.13E+11	-0.82283026	-1.8096623	2.21E+12	6.13E+11	-17.182325	-14.03807	5.5511127	4.2734489	5.5670547	10.281421	4.6379066	8.1955576	5.3096232	4.5806184	-0.81688458	-0.81692779	-0.41175073	-0.45078516	0.11678357	0.11772886	1.9215317	2.0157318	-1.3703232	-1.3703424	-0.3335329	-0.31586617	0.17726839	0.16726157	1.9581957	2.1292465	-0.42887276	-0.43142635	-0.22810394	-0.22720179	0.23386315	0.24721609	2.2078826	2.3062906	0	0.033031844	3.9632449	2.7533557	6.7784739	8.1365528	2.127924	1.5079808	0.26833132	0.55775636	0.27069318	0.54074097	-1.0127903	-1.0849361	0	0	4.2663474	4.4700727	3.4637954	3.7937014	0.005501278	-0.17911328	14	7.6611552	9.2571411	14	1.0346963	1.6000682	0.003288722	0.11766513	7.1111112	8.1000004	3.2396693	3.4082839	2	1.9911112	4.2856274	5.2554688	1.8080455	2.0894046	1.0337174	1.1643749	0.86095661	1.09808	3	3	2	3	0	0	-0.38299999	0.53899997	-0.37886	-1.27505	2.9759419	3.0096235	-36622.426	-42560.477	-150930.77	-185013.75	-5.90412	-61.48032	-10.00198	-9.22682	10.00198	9.22682	-0.50810999	-0.25106999	3.4348791	3.7460229	0	0.2379508	0.34968573	0.7620492	0.70147949	6	6	1	1	1	1	0	0	0.95946878	1.1908956	-0.95946878	-1.1908956	0.26013952	0.21159612	0.38131279	0.3071546	35.700371	0	17.061544	27.728603	0	0	17.238026	17.238026	12.949531	10.324173	0	12.949531	0	0	24.509808	24.509808	0	24.509808	0	0	0	0	0	19.249496	13.566921	6.6511192	14.418659	0.70868194	0.64708531	0.37800288	0.53017259	0.19421594	0.19267774	0.29131806	0.35291472	0.62199712	0.46982741	0.097102135	0.16023697	94.50975	93.986244	50.410423	77.005196	25.900616	27.98558	38.850147	51.259285	82.949471	68.240334	12.949531	23.273705	0.40000001	0.40000001	0.66666669	0.66666669	2.9847274	3.7320609	-32770.703	-38898.391	-145947.98	-181160.22	-6.4352298	-60.322788	-9.9619398	-9.3098297	9.9619398	9.3098297	-0.71767998	-0.30709001	545.29352	631.0509	129.75302	215.16501	415.54047	431.62714	545.29352	615.30969	414.22763	245.57936	131.06584	367.08542	0	18.386112	133.35989	145.24553	133.35989	145.24553	3	3	0	0	2.1130478	2.1451285	1	1	0.22222222	0.80000001	0.1805	0.49110001	32.897186	58.282413	22.044313	5.2587838	0	0	0	0	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	5.2434282	3.27549	3.6624701	23.862217	23.862217	16.78553	25.385227	0	0	3.185575	8.4290028	32.897186	32.897186	69.71508	70.572739	5.2587838	5.2587838	0	0	1.9654809	2.0326231	1.383481	1.4519049	0	0.36942244	55.98	63.32	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.1508632	6.0047355	6.3392239	133.35989	145.24553	160.07373	177.67151	116	127.625	141.16335	151.4581	19.249496	13.566921	17.742489	17.742489	74.424538	73.901039	12.949531	12.949531	36.991985	44.876331	1.8363346	4.5806756	0.12389466	0.12456848	3.1951678	3.0559583	2.728617	2.4315512	1.7559854	1.4358132	0.77794498	0.78242755	0.38342059	0.39143828	0.15781385	0.14135075	0.041431524	0.045144577	0.005872347	0.010051499	357.625	376.75	205.5	211.125	147.375	154	122.375	135.75	102.375	117.625	80.5	95.25	56.375	53.125	33.875	23.5	0.5	0.5	2.0615528	0.5	2	0.70710677	0.5	0.5	1.2247449	0.70710677	1.118034	0.5	-2.0988441	-2.2211437	-2.0875463	-2.2143619	-2.0758243	-2.207124	-6.2950196	-6.5745268	-6.1876097	-6.5252652	-6.1370187	-6.4645014	1.1453547	1.1542665	200.375	170.375	241.125	202	163.25	137.5	63	64.75	27.625	27.875	10.75	9.75	3	3.375	0.75	0.875	0.22561494	0.22808442	0.091930538	0.080110498	0.5360198	1.462903	0.51857251	1.3723232	0.59486264	1.568203	0.69166225	1.8491687	0.69911987	2.0280559	0.63890427	1.9423763	0.4563272	1.0128306	0.59152639	0.58150959	0.087374888	0.67278636	0.36282271	1.6649978	0.68349004	2.3938844	0.96321017	2.7805481	1.2623281	3.0448198	2.3495386	3.8510437	4.7665029	5.2324581	5.0637331	5.078651	1.2199094	1.2449766	252.88762	269.58337	308.5	335.625	745.25	728.75	469.75	437.5	230.125	221.375	82.875	91	33.25	35.125	11.25	10.875	3	3.375	0.75	0.875	544.875	558.375	228.625	235.5	66.875	83.875	19.875	26.25	5.625	7.25	0.5	1.125	0	0	122.127	137.138	88	114	9	12	40	46
Isonicotinamide	4-hydroxybenzamide	Yes	OP	O=C(N)c1ccncc1	O=C(N)c1ccc(O)cc1	3.1545868	2.4667902	-36546.145	-42442.207	-151345.59	-181896.86	-4.5694799	-60.39048	-10.21976	-9.4400101	10.21976	9.4400101	-0.51112998	-0.2448	17.562757	19.691551	287.94858	304.56046	287.94858	304.56046	1	1	1	1	0	0	0	0	2	2	6	6	15	17	1	2	3	4	9	10	5	6	25.583809	28.183899	1.7055873	1.6578765	6	7	0	0	0	6	7	0	2	1	1	2	0	0	0	2.2906082	2.3101141	-2.1626735	-2.201519	-0.64675891	-0.66262192	0.70923918	0.69965345	2.1680353	2.1946325	-2.4582243	-2.4577262	-0.58549821	-0.59936774	0.73035002	0.76334256	2.1906376	2.3288004	-1.8471736	-1.8815364	-0.48682365	-0.48963791	0.86233366	0.8535735	2.4756575	2.5106704	8.1772423	7.950449	1	1	0.11111111	0.1	6	6	15	17	1	1	9	10	2	2	1	1	0.11111111	0.1	8	10	0	0	6.6902347	7.5604777	4.7422132	5.2422132	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.6983771	2.5032139	2.7877734	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0528189	1.0651495	0.76294214	0.77186263	5	6	-5.13521	1.1548611	1.8569208	3.8026736	-22.490772	-19.90638	-17.18115	-14.8869	2.81E-14	-9.10E-15	0	0	2.21E+12	4.59E+09	-0.82283026	-1.9877877	2.21E+12	4.59E+09	-17.182325	-16.98628	5.5511127	4.3589072	5.5670547	6.0690908	4.6379066	7.8801799	5.3096232	5.0194798	-0.81688458	-0.81690359	-0.41175073	-0.46728563	0.11678357	0.1303679	1.9215317	2.0074322	-1.3703232	-1.3703295	-0.3335329	-0.33330122	0.17726839	0.16353467	1.9581957	2.1231315	-0.42887276	-0.4320704	-0.22810394	-0.23780872	0.23386315	0.26457673	2.2078826	2.3000646	0	0	3.9632449	2.8099585	6.7784739	8.1847572	2.127924	1.7553785	0.26833132	0.51300567	0.27069318	0.50539142	-1.0127903	-1.0513862	0	0	4.2663474	4.4669895	3.4637954	3.7932873	0.005501278	-0.074717127	14	8.0928545	9.2571411	14	1.0346963	1.3043088	0.003288722	0.046295639	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.2856274	5.2554688	1.8080455	2.0894046	1.0337174	1.336655	0.86095661	1.09808	3	3	2	3	0	0	-0.38299999	0.54100001	-0.37886	-1.27505	2.9759419	2.6091383	-36622.426	-42557.301	-150930.77	-181207.13	-5.90412	-58.82032	-10.00198	-9.2710896	10.00198	9.2710896	-0.50810999	-0.41249999	3.4348791	3.7422845	0	0.2379508	0.17250219	0.7620492	0.82749778	6	6	1	1	1	1	0	0	0.95946878	1.1499745	-0.95946878	-1.1499745	0.26013952	0.21696487	0.38131279	0.31814507	35.700371	2.2085397	17.061544	25.520063	0	0	17.238026	17.238026	12.949531	23.273705	0	0	0	0	24.509808	49.019615	0	0	0	0	0	0	0	19.249496	13.566921	6.6511192	14.418659	0.70868194	0.64708531	0.37800288	0.53017259	0.19421594	0.19267774	0.29131806	0.35291472	0.62199712	0.46982741	0.097102135	0.16023697	94.50975	93.986244	50.410423	77.005196	25.900616	27.98558	38.850147	51.259285	82.949471	68.240334	12.949531	23.273705	0.40000001	0.5	0.66666669	1	2.9847274	2.6525288	-32770.703	-38897.949	-145947.98	-176888.45	-6.4352298	-59.891529	-9.9619398	-9.4503202	9.9619398	9.4503202	-0.71767998	-0.33405	545.29352	771.78412	129.75302	133.13446	415.54047	638.64972	545.29352	771.78412	414.22763	232.62904	131.06584	539.15509	0	0	133.35989	145.24553	133.35989	145.24553	3	3	0	0	2.1130478	2.3722968	1	1	0.22222222	0.80000001	0.1805	0.49110001	32.897186	58.282413	22.044313	5.2587838	0	0	0	0	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	5.2434282	3.27549	3.6624701	23.862217	23.862217	16.78553	25.385227	0	0	3.185575	8.4290028	32.897186	32.897186	69.71508	70.572739	5.2587838	5.2587838	0	0	1.9654809	2.2811782	1.383481	1.3244445	0	0	55.98	63.32	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.3442218	6.0047355	6.3056221	133.35989	145.24553	160.07373	177.67151	116	128.75	141.16335	151.72018	19.249496	13.566921	17.742489	17.742489	74.424538	73.901039	12.949531	12.949531	36.991985	44.876331	1.8363346	3.1693769	0.12389466	0.14660178	3.1951678	3.1302712	2.728617	2.7731299	1.7559854	1.6676271	0.77794498	0.70472854	0.38342059	0.31393161	0.15781385	0.10489894	0.041431524	0.042204056	0.005872347	0.005407197	357.625	385.875	205.5	224.75	147.375	160.625	122.375	130.75	102.375	107.25	80.5	88.375	56.375	63.875	33.875	36.25	0.5	2.0615528	2.0615528	2.236068	2	0.5	0.5	0.5	1.2247449	0.5	1.118034	0.70710677	-2.0988441	-2.0701549	-2.0875463	-2.0639992	-2.0758243	-2.0584099	-6.2950196	-6.2391572	-6.1876097	-6.1932583	-6.1370187	-6.0607018	1.1453547	1.1636132	200.375	182.5	241.125	226.5	163.25	145.75	63	52	27.625	23.625	10.75	8.5	3	3.375	0.75	0.625	0.22561494	0.18832685	0.091930538	0.070745699	0.5360198	0.4272157	0.51857251	0.44155416	0.59486264	0.49758145	0.69166225	0.53041881	0.69911987	0.52117985	0.63890427	0.46271065	0.4563272	0.278988	0.59152639	0.59329468	0.087374888	0.40512177	0.36282271	0.67505395	0.68349004	1.2627724	0.96321017	1.8525373	1.2623281	2.6920204	2.3495386	4.7330136	4.7665029	5.6137309	5.0637331	5.6866541	1.2199094	1.2339022	252.88762	271.29379	308.5	334.75	745.25	765.875	469.75	486.625	230.125	226.375	82.875	75	33.25	30.25	11.25	9.25	3	3.375	0.75	0.625	544.875	583.375	228.625	260.125	66.875	80.625	19.875	23	5.625	6.625	0.5	0.75	0	0	122.127	137.138	88	120	9	11	40	46
Isonicotinamide	3-fluorobenzamide	Yes	OP	O=C(N)c1ccncc1	Fc1cc(C(=O)N)ccc1	3.1545868	4.4164662	-36546.145	-45919.102	-151345.59	-185219.08	-4.5694799	-60.394169	-10.21976	-9.8544302	10.21976	9.8544302	-0.51112998	-0.41973001	17.562757	18.779758	287.94858	302.57086	287.94858	302.57086	1	1	1	1	0	0	0	0	2	1	6	6	15	16	1	1	3	2	9	10	5	7	25.583809	28.838741	1.7055873	1.8024213	6	7	0	0	1	6	6	0	2	1	1	1	0	0	0	2.2906082	2.3725212	-2.1626735	-2.1795719	-0.64675891	-0.68838459	0.70923918	0.68023324	2.1680353	2.1964631	-2.4582243	-2.4584787	-0.58549821	-0.51509184	0.73035002	0.77546245	2.1906376	2.2551029	-1.8471736	-1.8710064	-0.48682365	-0.49955964	0.86233366	0.85429859	2.4756575	2.4999037	8.1772423	8.0602417	1	1	0.11111111	0.1	6	6	15	16	1	1	9	10	2	2	1	1	0.11111111	0.1	8	9	0	0	6.6902347	7.5604777	4.7422132	5.1729641	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.6983771	2.5032139	2.7531488	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0528189	1.1108104	0.76294214	0.80752075	5	5	-5.13521	1.4656918	1.8569208	3.8225718	-22.490772	-17.946651	-17.18115	-13.723841	2.81E-14	0.000605328	0	0	2.21E+12	1.47E+10	-0.82283026	-1.1501082	2.21E+12	1.47E+10	-17.182325	-11.24796	5.5511127	3.8103621	5.5670547	4.6808038	4.6379066	7.5559936	5.3096232	4.2228112	-0.81688458	-0.81678796	-0.41175073	-0.44621044	0.11678357	0.073166974	1.9215317	1.9877093	-1.3703232	-1.3703325	-0.3335329	-0.25552505	0.17726839	0.21281806	1.9581957	2.0563865	-0.42887276	-0.42886415	-0.22810394	-0.21586189	0.23386315	0.19327648	2.2078826	2.2691174	0	0.013010414	3.9632449	2.3481956	6.7784739	6.7825165	2.127924	2.1605244	0.26833132	1.0793904	0.27069318	1.0793904	-1.0127903	-1.4772167	0	0	4.2663474	4.4066896	3.4637954	3.6452587	0.005501278	0	14	14	9.2571411	14	1.0346963	1	0.003288722	0	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.2856274	5.1411953	1.8080455	2.0375628	1.0337174	1.3000227	0.86095661	1.0475509	3	2	2	2	0	0	-0.38299999	1.039	-0.37886	-1.93198	2.9759419	3.6127582	-36622.426	-45854.246	-150930.77	-184585.7	-5.90412	-60.72636	-10.00198	-9.78195	10.00198	9.78195	-0.50810999	-0.53845	3.4348791	3.6606224	0	0.2379508	0.25841072	0.7620492	0.75827903	6	6	1	1	1	1	0	0	0.95946878	0.98730266	-0.95946878	-0.98730266	0.26013952	0.25279963	0.38131279	0.37056294	35.700371	2.2085397	17.061544	17.061544	0	9.0208454	17.238026	17.238026	12.949531	12.949531	0	0	0	0	24.509808	36.764713	0	12.254904	0	0	0	0	11.908636	19.249496	13.566921	6.6511192	6.6511192	0.70868194	0.67716181	0.37800288	0.58117402	0.19421594	0.23009294	0.29131806	0.32283816	0.62199712	0.41882598	0.097102135	0.092745222	94.50975	94.548569	50.410423	81.146294	25.900616	32.126675	38.850147	45.076206	82.949471	58.478485	12.949531	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	2.9847274	4.1265817	-32770.703	-41918.426	-145947.98	-178435.5	-6.4352298	-57.612	-9.9619398	-9.90271	9.9619398	9.90271	-0.71767998	-0.47849	545.29352	742.46002	129.75302	190.27182	415.54047	558.33264	545.29352	736.31555	414.22763	334.21799	131.06584	397.04257	0	11.199457	133.35989	139.62477	133.35989	139.62477	3	3	0	0	2.1130478	2.3100836	1	1	0.22222222	0.1	0.1805	0.92460001	32.897186	32.897186	22.044313	5.2587838	0	9.1210184	0	0	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	14.960114	3.27549	3.4917901	23.862217	23.862217	16.78553	14.960114	0	9.1210184	3.185575	3.185575	32.897186	32.897186	69.71508	70.572739	5.2587838	5.2587838	0	0	1.9654809	2.0998321	1.383481	1.3622534	0	0.23951356	55.98	43.09	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.2245147	6.0047355	6.3255587	133.35989	139.62477	160.07373	172.29155	116	125.25	141.16335	149.68489	19.249496	13.566921	17.742489	17.742489	74.424538	86.372002	12.949531	12.949531	36.991985	31.30941	1.8363346	4.9249148	0.12389466	0.14684255	3.1951678	3.0816863	2.728617	2.5808988	1.7559854	1.7375124	0.77794498	0.71154869	0.38342059	0.27687454	0.15781385	0.11850154	0.041431524	0.04018487	0.005872347	0.00894129	357.625	349.125	205.5	195.875	147.375	139.125	122.375	116.375	102.375	95.625	80.5	76.125	56.375	45.625	33.875	25.625	0.5	0.5	2.0615528	0.5	2	0.70710677	0.5	0.5	1.2247449	0.70710677	1.118034	0.5	-2.0988441	-2.1330264	-2.0875463	-2.1328228	-2.0758243	-2.1126509	-6.2950196	-6.7033072	-6.1876097	-6.5436726	-6.1370187	-6.3851299	1.1453547	1.1535875	200.375	182.5	241.125	240.875	163.25	171.875	63	54	27.625	19.375	10.75	8.5	3	3.125	0.75	0.75	0.22561494	0.1868823	0.091930538	0.081632651	0.5360198	1.1817287	0.51857251	1.1879597	0.59486264	1.3527604	0.69166225	1.6029252	0.69911987	1.7755625	0.63890427	1.6766498	0.4563272	1.1896778	0.59152639	1.0805539	0.087374888	0.77492368	0.36282271	1.2737231	0.68349004	1.7210966	0.96321017	2.9694695	1.2623281	4.2259054	2.3495386	4.9202313	4.7665029	5.6075969	5.0637331	5.4369473	1.2199094	1.2415198	252.88762	267.61554	308.5	332.25	745.25	726.875	469.75	466	230.125	238.875	82.875	75.375	33.25	26	11.25	9.5	3	3.125	0.75	0.75	544.875	544.375	228.625	225.125	66.875	67	19.875	21.375	5.625	6.625	0.5	1	0	0	122.127	139.129	88	117	9	11	40	46
Isonicotinamide	4-fluorobenzamide	Yes	OP	O=C(N)c1ccncc1	Fc1ccc(C(=O)N)cc1	3.1545868	3.203939	-36546.145	-45919.805	-151345.59	-184524.64	-4.5694799	-61.094421	-10.21976	-9.86199	10.21976	9.86199	-0.51112998	-0.46634001	17.562757	18.779758	287.94858	303.58441	287.94858	303.58441	1	1	1	1	0	0	0	0	2	1	6	6	15	16	1	1	3	2	9	10	5	7	25.583809	28.838741	1.7055873	1.8024213	6	7	0	0	1	6	6	0	2	1	1	1	0	0	0	2.2906082	2.3101141	-2.1626735	-2.1809549	-0.64675891	-0.64028955	0.70923918	0.70537823	2.1680353	2.1939373	-2.4582243	-2.4582746	-0.58549821	-0.53807992	0.73035002	0.80591482	2.1906376	2.2552028	-1.8471736	-1.870954	-0.48682365	-0.49986199	0.86233366	0.85431087	2.4756575	2.4999866	8.1772423	8.0602417	1	1	0.11111111	0.1	6	6	15	16	1	1	9	10	2	2	1	1	0.11111111	0.1	8	9	0	0	6.6902347	7.5604777	4.7422132	5.1729641	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.6983771	2.5032139	2.7531488	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0528189	1.118625	0.76294214	0.80752075	5	6	-5.13521	7.1345716	1.8569208	3.7964928	-22.490772	-12.210882	-17.18115	-7.9921207	2.81E-14	0.000320187	0	0	2.21E+12	1.98E+09	-0.82283026	-1.1568439	2.21E+12	1.98E+09	-17.182325	-11.132439	5.5511127	3.8902905	5.5670547	4.6158848	4.6379066	7.439589	5.3096232	4.2187614	-0.81688458	-0.81678236	-0.41175073	-0.42274049	0.11678357	0.083852582	1.9215317	1.9866716	-1.3703232	-1.370327	-0.3335329	-0.26386139	0.17726839	0.19742072	1.9581957	2.0564928	-0.42887276	-0.42888248	-0.22810394	-0.21605732	0.23386315	0.19305076	2.2078826	2.2691667	0	0.012737607	3.9632449	2.3620028	6.7784739	6.818965	2.127924	2.2499313	0.26833132	1.068455	0.27069318	1.068455	-1.0127903	-1.4678738	0	0	4.2663474	4.4143071	3.4637954	3.6462815	0.005501278	0	14	14	9.2571411	14	1.0346963	1	0.003288722	0	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.2856274	5.1411953	1.8080455	2.0375628	1.0337174	1.3000227	0.86095661	1.0475509	3	2	2	2	0	0	-0.38299999	1.002	-0.37886	-1.93198	2.9759419	2.9925811	-36622.426	-45854.699	-150930.77	-183894.05	-5.90412	-61.112549	-10.00198	-9.8385401	10.00198	9.8385401	-0.50810999	-0.58873999	3.4348791	3.6606224	0	0.2379508	0.16856758	0.7620492	0.84480917	6	6	1	1	1	1	0	0	0.95946878	0.98409289	-0.95946878	-0.98409289	0.26013952	0.25353727	0.38131279	0.37177253	35.700371	2.2085397	17.061544	17.061544	0	9.0208454	17.238026	17.238026	12.949531	12.949531	0	0	0	0	24.509808	49.019615	0	0	0	0	0	0	11.908636	19.249496	13.566921	6.6511192	6.6511192	0.70868194	0.67716181	0.37800288	0.58117402	0.19421594	0.23009294	0.29131806	0.32283816	0.62199712	0.41882598	0.097102135	0.092745222	94.50975	94.548569	50.410423	81.146294	25.900616	32.126675	38.850147	45.076206	82.949471	58.478485	12.949531	12.949531	0.40000001	0.5	0.66666669	1	2.9847274	3.1406932	-32770.703	-41918.805	-145947.98	-177800.31	-6.4352298	-57.989578	-9.9619398	-9.8834496	9.9619398	9.8834496	-0.71767998	-0.49904999	545.29352	792.63965	129.75302	132.72563	415.54047	665.1803	545.29352	787.37335	414.22763	650.1153	131.06584	111.38602	0	31.1383	133.35989	139.62477	133.35989	139.62477	3	3	0	0	2.1130478	2.3868716	1	1	0.22222222	0.80000001	0.1805	0.92460001	32.897186	32.897186	22.044313	5.2587838	0	9.1210184	0	0	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	14.960114	3.27549	3.4917901	23.862217	23.862217	16.78553	14.960114	0	9.1210184	3.185575	3.185575	32.897186	32.897186	69.71508	70.572739	5.2587838	5.2587838	0	0	1.9654809	2.1110718	1.383481	1.3484192	0	0.23825771	55.98	43.09	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.3442218	6.0047355	6.3056221	133.35989	139.62477	160.07373	172.29155	116	124.375	141.16335	149.40187	19.249496	13.566921	17.742489	17.742489	74.424538	86.372002	12.949531	12.949531	36.991985	31.30941	1.8363346	4.568294	0.12389466	0.16484201	3.1951678	3.0992005	2.728617	2.7293446	1.7559854	1.7850584	0.77794498	0.6602568	0.38342059	0.25925651	0.15781385	0.11003666	0.041431524	0.044519778	0.005872347	0.010078293	357.625	348.875	205.5	197.5	147.375	142.25	122.375	114	102.375	95.875	80.5	76.75	56.375	51.75	33.875	27.625	0.5	2.6925824	2.0615528	2.9154758	2	0.5	0.5	0.5	1.2247449	0.70710677	1.118034	0.5	-2.0988441	-1.9891332	-2.0875463	-1.9867303	-2.0758243	-1.985678	-6.2950196	-6.658145	-6.1876097	-6.6081691	-6.1370187	-6.4288044	1.1453547	1.1579359	200.375	189	241.125	262	163.25	166.5	63	46.875	27.625	17	10.75	7.875	3	3.375	0.75	0.75	0.22561494	0.17135325	0.091930538	0.077850878	0.5360198	0.29789823	0.51857251	0.31162587	0.59486264	0.27473885	0.69166225	0.30035618	0.69911987	0.31552923	0.63890427	0.36928648	0.4563272	0.85033143	0.59152639	0.94210261	0.087374888	0.73290032	0.36282271	0.84890312	0.68349004	1.2187068	0.96321017	3.1337507	1.2623281	4.5908208	2.3495386	5.2666216	4.7665029	5.7461066	5.0637331	5.5868449	1.2199094	1.2334358	252.88762	267.13998	308.5	329.5	745.25	735	469.75	483.875	230.125	234	82.875	68.125	33.25	24.375	11.25	8.875	3	3.375	0.75	0.75	544.875	546	228.625	221.875	66.875	67.5	19.875	21.25	5.625	7.375	0.5	1	0	0	122.127	139.129	88	120	9	11	40	46
Isonicotinamide	2-aminobenzamide	Yes	OP	O=C(N)c1ccncc1	O=C(N)c1c(N)cccc1	3.1545868	2.2189722	-36546.145	-40148.902	-151345.59	-183499.97	-4.5694799	-20.53467	-10.21976	-8.63622	10.21976	8.63622	-0.51112998	0.053100001	17.562757	20.656343	287.94858	308.10962	287.94858	308.10962	1	1	1	1	0	0	0	0	2	1	6	6	15	18	1	2	3	3	9	10	5	6	25.583809	29.407166	1.7055873	1.6337314	6	7	0	0	0	6	8	0	2	2	1	1	0	0	0	2.2906082	2.4522195	-2.1626735	-2.2480648	-0.64675891	-0.58885878	0.70923918	0.64241576	2.1680353	2.2159851	-2.4582243	-2.4759295	-0.58549821	-0.50403792	0.73035002	0.71410692	2.1906376	2.3075993	-1.8471736	-1.9053283	-0.48682365	-0.43794417	0.86233366	0.78835034	2.4756575	2.5501466	8.1772423	8.3836555	1	1	0.11111111	0.1	6	6	15	18	1	1	9	10	2	2	1	1	0.11111111	0.1	8	11	0	0	6.6902347	7.5604777	4.7422132	5.3723497	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.7152143	2.5032139	2.8588247	1.4940169	2.0773504	2.1498299	2.9831634	0	0	0	0	1.0528189	1.0295198	0.76294214	0.7406894	5	5	-5.13521	6.3706112	1.8569208	3.4829121	-22.490772	-16.029202	-17.18115	-11.524814	2.81E-14	-1.05E-05	0	0	2.21E+12	1.60E+10	-0.82283026	-1.43739	2.21E+12	1.60E+10	-17.182325	-15.792413	5.5511127	4.9415522	5.5670547	8.9780388	4.6379066	9.4709711	5.3096232	4.5043888	-0.81688458	-0.81865031	-0.41175073	-0.39763567	0.11678357	0.088898718	1.9215317	2.0497088	-1.3703232	-1.3712355	-0.3335329	-0.27037066	0.17726839	0.16414806	1.9581957	2.1414514	-0.42887276	-0.42923671	-0.22810394	-0.20552336	0.23386315	0.20823753	2.2078826	2.3566337	0	0.032059215	3.9632449	2.8666456	6.7784739	8.6487761	2.127924	1.0265099	0.26833132	0.30501065	0.27069318	0.30501065	-1.0127903	-1.0237041	0	0	4.2663474	4.5330167	3.4637954	3.9539866	0.005501278	0	14	14	9.2571411	14	1.0346963	1	0.003288722	0	7.1111112	8.1000004	3.2396693	3.4082839	2	1.9911112	4.2856274	4.929759	1.8080455	1.9419332	1.0337174	1.0737507	0.86095661	0.95732629	3	3	2	4	0	0	-0.38299999	0.175	-0.37886	-1.35788	2.9759419	2.6798637	-36622.426	-40233.883	-150930.77	-182483.59	-5.90412	-14.18499	-10.00198	-9.05373	10.00198	9.05373	-0.50810999	-0.13756	3.4348791	3.8726499	1	0.2379508	0.35404745	0.7620492	0.69511789	6	6	1	1	1	1	0	0	0.95946878	1.147725	-0.95946878	-1.147725	0.26013952	0.21869878	0.38131279	0.31873158	35.700371	6.6995511	17.061544	19.270084	0	17.238026	17.238026	17.238026	12.949531	0	0	12.949531	0	0	24.509808	24.509808	0	24.509808	0	0	0	0	0	19.249496	13.566921	6.6511192	13.302238	0.70868194	0.73326886	0.37800288	0.50835174	0.19421594	0.17998688	0.29131806	0.26673114	0.62199712	0.49164829	0.097102135	0.086744271	94.50975	109.4653	50.410423	75.888779	25.900616	26.86916	38.850147	39.818691	82.949471	73.395218	12.949531	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	2.9847274	2.4189439	-32770.703	-36224.391	-145947.98	-177306	-6.4352298	-17.047489	-9.9619398	-8.7795601	9.9619398	8.7795601	-0.71767998	-0.05291	545.29352	637.98816	129.75302	220.45862	415.54047	432.83667	545.29352	622.68097	414.22763	254.52158	131.06584	365.53561	0	17.930964	133.35989	149.284	133.35989	149.284	3	3	0	0	2.1130478	2.1646671	1	1	0.22222222	0.80000001	0.1805	0.36770001	32.897186	65.794373	22.044313	5.2587838	0	0	0	0	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	2.7567475	3.27549	3.9372301	23.862217	23.862217	16.78553	0	0	0	3.185575	3.185575	32.897186	35.653934	69.71508	103.46992	5.2587838	5.2587838	0	0	1.9654809	1.984935	1.383481	1.6106752	0	0.35540438	55.98	69.110001	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.1508632	6.0047355	6.3392239	133.35989	149.284	160.07373	183.82065	116	132.25	141.16335	157.31451	19.249496	13.566921	17.742489	35.484978	74.424538	72.142067	12.949531	12.949531	36.991985	49.051899	1.8363346	4.9430699	0.12389466	0.12181619	3.1951678	3.0457585	2.728617	2.4584846	1.7559854	1.4624206	0.77794498	0.74552757	0.38342059	0.40909031	0.15781385	0.16227962	0.041431524	0.046907317	0.005872347	0.009688074	357.625	391.75	205.5	223.125	147.375	161.125	122.375	141.75	102.375	121.875	80.5	99.5	56.375	58.5	33.875	26.625	0.5	1.5	2.0615528	1.8708287	2	0.5	0.5	0.5	1.2247449	0.5	1.118034	0.70710677	-2.0988441	-2.289876	-2.0875463	-2.2656791	-2.0758243	-2.2632754	-6.2950196	-6.5443988	-6.1876097	-6.4676003	-6.1370187	-6.3844833	1.1453547	1.1543583	200.375	107.75	241.125	119.75	163.25	86.75	63	46.625	27.625	26.375	10.75	11.375	3	3.375	0.75	0.75	0.22561494	0.2412723	0.091930538	0.093474425	0.5360198	1.3850446	0.51857251	1.2607645	0.59486264	1.4270899	0.69166225	1.713975	0.69911987	1.9282697	0.63890427	1.8566084	0.4563272	0.81833237	0.59152639	0.40691942	0.087374888	0.70068598	0.36282271	1.6926985	0.68349004	2.4731805	0.96321017	3.0386999	1.2623281	3.532249	2.3495386	4.1434016	4.7665029	5.2007809	5.0637331	5.1734214	1.2199094	1.2566659	252.88762	274.73492	308.5	345.25	745.25	744.5	469.75	452.375	230.125	225.125	82.875	88.25	33.25	38.875	11.25	13.25	3	3.375	0.75	0.75	544.875	636.75	228.625	332.625	66.875	138.375	19.875	41.625	5.625	12.5	0.5	1.875	0	0	122.127	136.15399	88	114	9	12	40	46
Isonicotinamide	3-aminobenzamide	Yes	OP	O=C(N)c1ccncc1	O=C(N)c1cc(N)ccc1	3.1545868	2.9128702	-36546.145	-40146.035	-151345.59	-180242.09	-4.5694799	-17.667191	-10.21976	-8.7824402	10.21976	8.7824402	-0.51112998	-0.016759999	17.562757	20.656343	287.94858	309.42484	287.94858	309.42484	1	1	1	1	0	0	0	0	2	1	6	6	15	18	1	2	3	3	9	10	5	6	25.583809	29.407166	1.7055873	1.6337314	6	7	0	0	0	6	8	0	2	2	1	1	0	0	0	2.2906082	2.3725212	-2.1626735	-2.2426498	-0.64675891	-0.62760341	0.70923918	0.67294776	2.1680353	2.2047243	-2.4582243	-2.4631865	-0.58549821	-0.55508518	0.73035002	0.72158754	2.1906376	2.3067453	-1.8471736	-1.9001088	-0.48682365	-0.46194521	0.86233366	0.82784945	2.4756575	2.5379484	8.1772423	8.3836555	1	1	0.11111111	0.1	6	6	15	18	1	1	9	10	2	2	1	1	0.11111111	0.1	8	11	0	0	6.6902347	7.5604777	4.7422132	5.3723497	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.6983771	2.5032139	2.8528416	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0528189	1.0246773	0.76294214	0.7406894	5	5	-5.13521	-8.358572	1.8569208	3.4305058	-22.490772	-28.715572	-17.18115	-23.698578	2.81E-14	1.13E-14	0	0	2.21E+12	3.17E+09	-0.82283026	-3.3980589	2.21E+12	3.17E+09	-17.182325	-16.74366	5.5511127	4.786902	5.5670547	7.1527019	4.6379066	7.1225986	5.3096232	5.0169935	-0.81688458	-0.81848097	-0.41175073	-0.41643015	0.11678357	0.10439644	1.9215317	2.0406981	-1.3703232	-1.3703313	-0.3335329	-0.29977974	0.17726839	0.17295158	1.9581957	2.1367977	-0.42887276	-0.42874932	-0.22810394	-0.21806337	0.23386315	0.22748029	2.2078826	2.3474839	0	0	3.9632449	2.9605122	6.7784739	8.4000216	2.127924	1.1327678	0.26833132	0.3272489	0.27069318	0.3272489	-1.0127903	-1.0333688	0	0	4.2663474	4.5120902	3.4637954	3.9511769	0.005501278	0	14	14	9.2571411	14	1.0346963	1	0.003288722	0	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.2856274	4.929759	1.8080455	1.9419332	1.0337174	1.232622	0.86095661	0.95732629	3	3	2	4	0	0	-0.38299999	0.214	-0.37886	-1.35788	2.9759419	2.9622891	-36622.426	-40231.828	-150930.77	-179540.73	-5.90412	-12.05693	-10.00198	-9.0565796	10.00198	9.0565796	-0.50810999	-0.2687	3.4348791	3.8689115	1	0.2379508	0.2592518	0.7620492	0.74074817	6	6	1	1	1	1	0	0	0.95946878	1.1207165	-0.95946878	-1.1207165	0.26013952	0.22267117	0.38131279	0.32645026	35.700371	8.9080906	17.061544	17.061544	0	17.238026	17.238026	17.238026	12.949531	12.949531	0	0	0	0	24.509808	36.764713	0	12.254904	0	0	0	0	0	19.249496	13.566921	6.6511192	13.302238	0.70868194	0.73326886	0.37800288	0.50835174	0.19421594	0.17998688	0.29131806	0.26673114	0.62199712	0.49164829	0.097102135	0.086744271	94.50975	109.4653	50.410423	75.888779	25.900616	26.86916	38.850147	39.818691	82.949471	73.395218	12.949531	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	2.9847274	3.3761637	-32770.703	-36223.77	-145947.98	-174455.06	-6.4352298	-16.428181	-9.9619398	-8.8336496	9.9619398	8.8336496	-0.71767998	-0.29469001	545.29352	726.82916	129.75302	188.43179	415.54047	538.3974	545.29352	726.82916	414.22763	201.24573	131.06584	525.58344	0	0	133.35989	149.284	133.35989	149.284	3	3	0	0	2.1130478	2.3104734	1	1	0.22222222	0.1	0.1805	0.36770001	32.897186	65.794373	22.044313	5.2587838	0	0	0	0	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	2.7567475	3.27549	3.9372301	23.862217	23.862217	16.78553	0	0	0	3.185575	3.185575	32.897186	35.653934	69.71508	103.46992	5.2587838	5.2587838	0	0	1.9654809	2.2819862	1.383481	1.4450009	0	0	55.98	69.110001	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.2245147	6.0047355	6.3255587	133.35989	149.284	160.07373	183.82065	116	132.875	141.16335	157.33577	19.249496	13.566921	17.742489	35.484978	74.424538	72.142067	12.949531	12.949531	36.991985	49.051899	1.8363346	3.8083701	0.12389466	0.12455545	3.1951678	3.1180155	2.728617	2.6794379	1.7559854	1.6518432	0.77794498	0.74670166	0.38342059	0.36872867	0.15781385	0.1253714	0.041431524	0.040583614	0.005872347	0.007031963	357.625	402.75	205.5	235.125	147.375	166	122.375	137	102.375	116	80.5	97.125	56.375	68	33.875	40	0.5	0.5	2.0615528	6.5192022	2	6.5	0.5	0.5	1.2247449	0.5	1.118034	1	-2.0988441	-2.130549	-2.0875463	-2.1158719	-2.0758243	-2.086416	-6.2950196	-6.4716015	-6.1876097	-6.3655396	-6.1370187	-6.1932883	1.1453547	1.1638968	200.375	115.25	241.125	127.75	163.25	99.375	63	43.375	27.625	21.5	10.75	9.5	3	3	0.75	0.625	0.22561494	0.20557229	0.091930538	0.077554747	0.5360198	0.99976277	0.51857251	0.91752177	0.59486264	0.9850108	0.69166225	1.1728066	0.69911987	1.2709842	0.63890427	1.2141224	0.4563272	0.62740135	0.59152639	0.53619069	0.087374888	0.48903179	0.36282271	1.0544099	0.68349004	1.7602912	0.96321017	2.3844273	1.2623281	2.8466473	2.3495386	4.1100221	4.7665029	5.5357985	5.0637331	5.4688854	1.2199094	1.2454638	252.88762	276.60376	308.5	344.5	745.25	790.75	469.75	490.75	230.125	237.75	82.875	86.875	33.25	34.125	11.25	10.625	3	3	0.75	0.625	544.875	675.5	228.625	363	66.875	138.375	19.875	43.5	5.625	12.625	0.5	1.125	0	0	122.127	136.15399	88	117	9	11	40	46
Isonicotinamide	4-aminobenzamide	Yes	OP	O=C(N)c1ccncc1	O=C(N)c1ccc(N)cc1	3.1545868	4.4805217	-36546.145	-40146.586	-151345.59	-179483.05	-4.5694799	-10.32704	-10.21976	-8.7868795	10.21976	8.7868795	-0.51112998	-0.032740001	17.562757	20.656343	287.94858	312.63528	287.94858	312.63528	1	1	1	1	0	0	0	0	2	1	6	6	15	18	1	2	3	3	9	10	5	6	25.583809	29.407166	1.7055873	1.6337314	6	7	0	0	0	6	8	0	2	2	1	1	0	0	0	2.2906082	2.3101141	-2.1626735	-2.2409937	-0.64675891	-0.65709436	0.70923918	0.6985597	2.1680353	2.2014573	-2.4582243	-2.4608822	-0.58549821	-0.56988186	0.73035002	0.73287308	2.1906376	2.3064835	-1.8471736	-1.8985142	-0.48682365	-0.48230898	0.86233366	0.85955071	2.4756575	2.5343852	8.1772423	8.3836555	1	1	0.11111111	0.1	6	6	15	18	1	1	9	10	2	2	1	1	0.11111111	0.1	8	11	0	0	6.6902347	7.5604777	4.7422132	5.3723497	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.6983771	2.5032139	2.8528416	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0528189	1.0217936	0.76294214	0.7406894	5	6	-5.13521	-5.0843997	1.8569208	3.3151786	-22.490772	-25.536432	-17.18115	-20.521086	2.81E-14	7.51E-14	0	0	2.21E+12	7.04E+09	-0.82283026	-1.4797304	2.21E+12	7.04E+09	-17.182325	-16.780739	5.5511127	4.7982702	5.5670547	6.7852702	4.6379066	7.3232369	5.3096232	5.0153461	-0.81688458	-0.81820464	-0.41175073	-0.42756274	0.11678357	0.1055593	1.9215317	2.0364206	-1.3703232	-1.3704008	-0.3335329	-0.30048057	0.17726839	0.17859694	1.9581957	2.1343236	-0.42887276	-0.42876142	-0.22810394	-0.22719409	0.23386315	0.23269668	2.2078826	2.3429961	0	0	3.9632449	2.9153798	6.7784739	8.605938	2.127924	1.2316905	0.26833132	0.29679665	0.27069318	0.29679665	-1.0127903	-1.0096807	0	0	4.2663474	4.5291176	3.4637954	3.9534633	0.005501278	0	14	14	9.2571411	14	1.0346963	1	0.003288722	0	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.2856274	4.929759	1.8080455	1.9419332	1.0337174	1.232622	0.86095661	0.95732629	3	3	2	4	0	0	-0.38299999	0.177	-0.37886	-1.35788	2.9759419	2.9372461	-36622.426	-40234.129	-150930.77	-178776.42	-5.90412	-14.45479	-10.00198	-9.0775003	10.00198	9.0775003	-0.50810999	-0.19419999	3.4348791	3.8689115	1	0.2379508	0.17424335	0.7620492	0.82575667	6	6	1	1	1	1	0	0	0.95946878	1.1186724	-0.95946878	-1.1186724	0.26013952	0.22303516	0.38131279	0.32704726	35.700371	8.9080906	17.061544	17.061544	0	17.238026	17.238026	17.238026	12.949531	12.949531	0	0	0	0	24.509808	49.019615	0	0	0	0	0	0	0	19.249496	13.566921	6.6511192	13.302238	0.70868194	0.73326886	0.37800288	0.50835174	0.19421594	0.17998688	0.29131806	0.26673114	0.62199712	0.49164829	0.097102135	0.086744271	94.50975	109.4653	50.410423	75.888779	25.900616	26.86916	38.850147	39.818691	82.949471	73.395218	12.949531	12.949531	0.40000001	0.5	0.66666669	1	2.9847274	4.1594172	-32770.703	-36224.359	-145947.98	-173775.84	-6.4352298	-17.015091	-9.9619398	-8.8759699	9.9619398	8.8759699	-0.71767998	-0.28913999	545.29352	770.76691	129.75302	134.30101	415.54047	636.46588	545.29352	770.76691	414.22763	235.88615	131.06584	534.88074	0	0	133.35989	149.284	133.35989	149.284	3	3	0	0	2.1130478	2.3792841	1	1	0.22222222	0.80000001	0.1805	0.36770001	32.897186	65.794373	22.044313	5.2587838	0	0	0	0	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	2.7567475	3.27549	3.9372301	23.862217	23.862217	16.78553	0	0	0	3.185575	3.185575	32.897186	35.653934	69.71508	103.46992	5.2587838	5.2587838	0	0	1.9654809	2.3901646	1.383481	1.3323669	0	0	55.98	69.110001	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.3442218	6.0047355	6.3056221	133.35989	149.284	160.07373	183.82065	116	133.25	141.16335	157.70715	19.249496	13.566921	17.742489	35.484978	74.424538	72.142067	12.949531	12.949531	36.991985	49.051899	1.8363346	3.2090032	0.12389466	0.14659829	3.1951678	3.1553359	2.728617	2.8464582	1.7559854	1.7411575	0.77794498	0.72103351	0.38342059	0.32198253	0.15781385	0.10467169	0.041431524	0.037697069	0.005872347	0.011020286	357.625	401.625	205.5	235.625	147.375	167.375	122.375	135.25	102.375	111	80.5	89.875	56.375	68.5	33.875	42.25	0.5	0.5	2.0615528	0.5	2	0.70710677	0.5	0.5	1.2247449	0.5	1.118034	0.70710677	-2.0988441	-2.1138227	-2.0875463	-2.0892086	-2.0758243	-2.088433	-6.2950196	-6.6319566	-6.1876097	-6.5329041	-6.1370187	-6.4730902	1.1453547	1.168901	200.375	126.25	241.125	151.375	163.25	103.875	63	37.25	27.625	16.625	10.75	8	3	2.75	0.75	0.875	0.22561494	0.17176998	0.091930538	0.071164511	0.5360198	0.61077356	0.51857251	0.60461211	0.59486264	0.65250081	0.69166225	0.68821162	0.69911987	0.66166556	0.63890427	0.66872382	0.4563272	0.54130256	0.59152639	0.57792807	0.087374888	0.089084595	0.36282271	0.31494364	0.68349004	0.89099669	0.96321017	1.6247994	1.2623281	2.5816176	2.3495386	4.516726	4.7665029	5.7285838	5.0637331	5.6036353	1.2199094	1.2357669	252.88762	275.84085	308.5	340.875	745.25	805.625	469.75	518.75	230.125	238.125	82.875	79.625	33.25	28.75	11.25	9.625	3	2.75	0.75	0.875	544.875	679.375	228.625	367.375	66.875	134.25	19.875	42.375	5.625	12.125	0.5	1.625	0	0	122.127	136.15399	88	120	9	11	40	46
Isonicotinamide	2-methoxybenzamide	Yes	OP	O=C(N)c1ccncc1	O=C(N)c1c(OC)cccc1	3.1545868	2.995384	-36546.145	-46021.211	-151345.59	-220117.41	-4.5694799	-52.575859	-10.21976	-9.8292398	10.21976	9.8292398	-0.51112998	-0.22973999	17.562757	22.785137	287.94858	331.2854	287.94858	331.2854	1	1	1	1	0	0	0	0	2	2	6	6	15	20	1	1	3	3	9	11	5	7	25.583809	31.909237	1.7055873	1.5954618	6	8	0	0	0	6	9	0	2	1	1	2	0	0	0	2.2906082	2.4881821	-2.1626735	-2.2654669	-0.64675891	-0.60670066	0.70923918	0.59648627	2.1680353	2.243989	-2.4582243	-2.4597352	-0.58549821	-0.52045107	0.73035002	0.70086473	2.1906376	2.3465519	-1.8471736	-1.9759095	-0.48682365	-0.42278418	0.86233366	0.77380407	2.4756575	2.5452759	8.1772423	12.052863	1	2	0.11111111	0.18181819	6	6	15	20	1	1	9	11	2	2	1	2	0.11111111	0.18181819	8	13	0	0	6.6902347	8.2675848	4.7422132	6.203248	3.309401	4.809401	3.9831276	5.5604777	4.3045306	5.2532187	2.5032139	3.1825221	1.4940169	2.0773504	2.1498299	2.9831634	0	0	0	0	1.0528189	1.0205232	0.76294214	0.7401346	5	5	-5.13521	9.1858606	1.8569208	3.6539509	-22.490772	-17.504257	-17.18115	-12.714058	2.81E-14	7.42E-05	0	0	2.21E+12	2.90E+11	-0.82283026	-5.1534839	2.21E+12	2.90E+11	-17.182325	-10.024281	5.5511127	4.1390438	5.5670547	9.4207306	4.6379066	14.10685	5.3096232	4.7901993	-0.81688458	-0.81727076	-0.41175073	-0.41602466	0.11678357	0.041961316	1.9215317	2.090493	-1.3703232	-1.3703688	-0.3335329	-0.30818439	0.17726839	0.14831755	1.9581957	2.1930437	-0.42887276	-0.48356402	-0.22810394	-0.20568039	0.23386315	0.16514039	2.2078826	2.3768101	0	0.11476196	3.9632449	2.8410974	6.7784739	7.4527621	2.127924	2.8699589	0.26833132	0.96922112	0.27069318	0.96922112	-1.0127903	-1.462338	0	0	4.2663474	4.470387	3.4637954	4.2481294	0.005501278	0	14	14	9.2571411	14	1.0346963	1	0.003288722	0	7.1111112	9.090909	3.2396693	4.1326532	2	2.2145329	4.2856274	6.1692924	1.8080455	2.6813617	1.0337174	1.3794875	0.86095661	1.5038276	3	3	2	2	0	0	-0.38299999	0.80299997	-0.37886	-1.68738	2.9759419	3.8320785	-36622.426	-46155.191	-150930.77	-217576.3	-5.90412	-52.745579	-10.00198	-9.2454205	10.00198	9.2454205	-0.50810999	-0.1874	3.4348791	4.2549458	0	0.2379508	0.4524762	0.7620492	0.65973771	6	6	1	1	1	2	0	0	0.95946878	1.178712	-0.95946878	-1.178712	0.26013952	0.2137899	0.38131279	0.31032941	35.700371	24.997658	17.061544	40.524761	0	0	17.238026	17.238026	12.949531	0	0	12.949531	0	0	24.509808	24.509808	0	24.509808	0	0	0	0	0	19.249496	13.566921	6.6511192	9.1548758	0.70868194	0.78697503	0.37800288	0.42843127	0.19421594	0.1356919	0.29131806	0.21302497	0.62199712	0.57156873	0.097102135	0.077333078	94.50975	131.78006	50.410423	71.741409	25.900616	22.721796	38.850147	35.671326	82.949471	95.709976	12.949531	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	2.9847274	3.1997139	-32770.703	-42331.336	-145947.98	-213919.22	-6.4352298	-46.415001	-9.9619398	-9.5819902	9.9619398	9.5819902	-0.71767998	-0.27965	545.29352	748.55542	129.75302	320.70947	415.54047	467.61383	545.29352	708.78748	414.22763	284.96066	131.06584	415.4754	0	48.119312	133.35989	167.45139	133.35989	167.45139	3	3	0	0	2.1130478	2.2252886	1	1	0.22222222	0.81818181	0.1805	0.79409999	32.897186	43.897076	22.044313	5.2587838	0	0	0	0	27.047791	27.047791	0	35.383869	0	0	69.71508	70.572739	0	0	0	5.2434282	3.27549	4.1511898	23.862217	23.862217	16.78553	10.999887	0	0	3.185575	8.4290028	32.897186	32.897186	69.71508	70.572739	5.2587838	5.2587838	0	35.383869	1.9654809	2.0149269	1.383481	1.5749452	0	0.68258744	55.98	52.32	0.7642045	0.68403846	4.1699252	4.4594316	2.1498685	2.2482128	6.0047355	6.6247077	133.35989	167.45139	160.07373	204.23987	116	148.125	141.16335	175.71942	19.249496	16.070677	17.742489	17.742489	74.424538	109.55946	12.949531	12.949531	36.991985	33.813168	1.8363346	4.0601296	0.12389466	0.15315774	3.1951678	2.8882437	2.728617	2.047636	1.7559854	1.1467565	0.77794498	0.61992443	0.38342059	0.33780265	0.15781385	0.17412442	0.041431524	0.06564714	0.005872347	0.014935332	357.625	429.625	205.5	243.625	147.375	187.125	122.375	170.625	102.375	153.375	80.5	119.25	56.375	54.875	33.875	21.125	0.5	6.9462218	2.0615528	0.5	2	6.9641943	0.5	0.5	1.2247449	5.6789083	1.118034	5.8736701	-2.0988441	-2.1979072	-2.0875463	-2.1844244	-2.0758243	-2.1637459	-6.2950196	-6.5606351	-6.1876097	-6.5491452	-6.1370187	-6.4149785	1.1453547	1.1639451	200.375	158.875	241.125	169.75	163.25	120.625	63	58.25	27.625	28	10.75	14.625	3	5.625	0.75	1.25	0.22561494	0.18704075	0.091930538	0.090842493	0.5360198	1.1345094	0.51857251	1.0050646	0.59486264	1.1391844	0.69166225	1.3472755	0.69911987	1.5076864	0.63890427	1.6306984	0.4563272	0.93731308	0.59152639	0.82503015	0.087374888	0.69701868	0.36282271	1.8703523	0.68349004	2.5844564	0.96321017	2.8060052	1.2623281	2.9317362	2.3495386	3.2543135	4.7665029	3.5785017	5.0637331	3.3773339	1.2199094	1.290599	252.88762	297.052	308.5	383.375	745.25	716	469.75	387.75	230.125	194.875	82.875	81.125	33.25	35	11.25	15.5	3	5.625	0.75	1.25	544.875	557.125	228.625	218	66.875	74.25	19.875	22.875	5.625	7	0.5	0.875	0	0	122.127	151.16499	88	150	9	14	40	50
Isonicotinamide	3-methoxybenzamide	Yes	OP	O=C(N)c1ccncc1	O=C(N)c1cc(OC)ccc1	3.1545868	2.4372683	-36546.145	-46021.992	-151345.59	-214664.83	-4.5694799	-53.3853	-10.21976	-9.2864799	10.21976	9.2864799	-0.51112998	-0.23553	17.562757	22.785137	287.94858	336.28265	287.94858	336.28265	1	1	1	1	0	0	0	0	2	2	6	6	15	20	1	1	3	3	9	11	5	7	25.583809	31.909237	1.7055873	1.5954618	6	8	0	0	0	6	9	0	2	1	1	2	0	0	0	2.2906082	2.3716021	-2.1626735	-2.2609313	-0.64675891	-0.6138984	0.70923918	0.58952153	2.1680353	2.2287364	-2.4582243	-2.4584732	-0.58549821	-0.53748995	0.73035002	0.68307871	2.1906376	2.3453846	-1.8471736	-1.9707453	-0.48682365	-0.42037818	0.86233366	0.77024698	2.4756575	2.5346987	8.1772423	12.052863	1	2	0.11111111	0.18181819	6	6	15	20	1	1	9	11	2	2	1	2	0.11111111	0.18181819	8	13	0	0	6.6902347	8.2675848	4.7422132	6.203248	3.309401	4.809401	3.9831276	5.5604777	4.3045306	5.236382	2.5032139	3.1765389	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0528189	1.0222485	0.76294214	0.7401346	5	6	-5.13521	6.3951464	1.8569208	3.5340168	-22.490772	-19.41781	-17.18115	-7.9871197	2.81E-14	9.01E-05	0	0	2.21E+12	4.57E+10	-0.82283026	-5.2762184	2.21E+12	4.57E+10	-17.182325	-12.224558	5.5511127	4.1874585	5.5670547	10.522232	4.6379066	6.6607008	5.3096232	11.43069	-0.81688458	-0.81699502	-0.41175073	-0.43150508	0.11678357	0.04745524	1.9215317	2.0783234	-1.3703232	-1.3703276	-0.3335329	-0.34432814	0.17726839	0.14298879	1.9581957	2.1860728	-0.42887276	-0.48338237	-0.22810394	-0.20834	0.23386315	0.16043587	2.2078826	2.3665345	0	0.014320168	3.9632449	2.9072011	6.7784739	7.5155182	2.127924	2.940567	0.26833132	0.92007327	0.27069318	0.92007327	-1.0127903	-1.4282674	0	0	4.2663474	4.4551148	3.4637954	4.2460785	0.005501278	0	14	14	9.2571411	14	1.0346963	1	0.003288722	0	7.1111112	9.090909	3.2396693	4.1326532	2	2.5	4.2856274	6.1692924	1.8080455	2.6813617	1.0337174	1.557312	0.86095661	1.5038276	3	3	2	2	0	0	-0.38299999	0.84200001	-0.37886	-1.68738	2.9759419	2.4007616	-36622.426	-46150.121	-150930.77	-213193.36	-5.90412	-47.803028	-10.00198	-9.1571102	10.00198	9.1571102	-0.50810999	-0.40705001	3.4348791	4.2512074	0	0.2379508	0.29971701	0.7620492	0.70388353	6	6	1	1	1	2	0	0	0.95946878	1.1404934	-0.95946878	-1.1404934	0.26013952	0.21883751	0.38131279	0.3207891	35.700371	27.206198	17.061544	38.316223	0	0	17.238026	17.238026	12.949531	12.949531	0	0	0	0	24.509808	36.764713	0	12.254904	0	0	0	0	0	19.249496	13.566921	6.6511192	9.1548758	0.70868194	0.78697503	0.37800288	0.42843127	0.19421594	0.1356919	0.29131806	0.21302497	0.62199712	0.57156873	0.097102135	0.077333078	94.50975	131.78006	50.410423	71.741409	25.900616	22.721796	38.850147	35.671326	82.949471	95.709976	12.949531	12.949531	0.40000001	0.5	0.66666669	1	2.9847274	2.4602141	-32770.703	-42333.41	-145947.98	-209065.2	-6.4352298	-52.27676	-9.9619398	-9.3828201	9.9619398	9.3828201	-0.71767998	-0.35644999	545.29352	902.12683	129.75302	269.89685	415.54047	633.85114	545.29352	900.50568	414.22763	277.06885	131.06584	623.40216	0	1.6558236	133.35989	167.45139	133.35989	167.45139	3	3	0	0	2.1130478	2.442914	1	1	0.22222222	0.18181819	0.1805	0.79409999	32.897186	43.897076	22.044313	5.2587838	0	0	0	0	27.047791	27.047791	0	35.383869	0	0	69.71508	70.572739	0	0	0	5.2434282	3.27549	4.1511898	23.862217	23.862217	16.78553	10.999887	0	0	3.185575	8.4290028	32.897186	32.897186	69.71508	70.572739	5.2587838	5.2587838	0	35.383869	1.9654809	2.3334084	1.383481	1.5964022	0	0.27923176	55.98	52.32	0.7642045	0.68403846	4.1699252	4.4594316	2.1498685	2.4086046	6.0047355	6.6027679	133.35989	167.45139	160.07373	204.23987	116	147.875	141.16335	170.41339	19.249496	16.070677	17.742489	17.742489	74.424538	109.55946	12.949531	12.949531	36.991985	33.813168	1.8363346	5.0051484	0.12389466	0.19775978	3.1951678	2.941407	2.728617	2.2728724	1.7559854	1.3862908	0.77794498	0.56084126	0.38342059	0.23217136	0.15781385	0.092002586	0.041431524	0.033553623	0.005872347	0.005790888	357.625	439	205.5	256.125	147.375	193.125	122.375	163	102.375	131.375	80.5	98.25	56.375	57.875	33.875	33	0.5	6.5	2.0615528	6.5192022	2	0.5	0.5	0.5	1.2247449	0.5	1.118034	0.70710677	-2.0988441	-2.1421161	-2.0875463	-2.1287825	-2.0758243	-2.1233294	-6.2950196	-6.4073396	-6.1876097	-6.3706994	-6.1370187	-6.1575761	1.1453547	1.1720406	200.375	153.5	241.125	192.25	163.25	135.25	63	47.125	27.625	17.75	10.75	7.125	3	2.875	0.75	0.625	0.22561494	0.1223301	0.091930538	0.048312884	0.5360198	0.6557731	0.51857251	0.57908589	0.59486264	0.65317345	0.69166225	0.77698535	0.69911987	0.94503182	0.63890427	0.96026289	0.4563272	0.76151299	0.59152639	0.48754361	0.087374888	0.68025154	0.36282271	1.3320113	0.68349004	2.0154154	0.96321017	2.9007404	1.2623281	4.3531113	2.3495386	5.1898084	4.7665029	5.6365938	5.0637331	5.6027002	1.2199094	1.2812666	252.88762	298.92297	308.5	383	745.25	743.25	469.75	430.375	230.125	202.875	82.875	67	33.25	23.625	11.25	7.875	3	2.875	0.75	0.625	544.875	589.75	228.625	238.125	66.875	67.625	19.875	19.875	5.625	5.875	0.5	0.75	0	0	122.127	151.16499	88	156	9	13	40	50
Isonicotinamide	4-methoxybenzamide	Yes	OP	O=C(N)c1ccncc1	O=C(N)c1ccc(OC)cc1	3.1545868	2.7908022	-36546.145	-46022.719	-151345.59	-212638.92	-4.5694799	-54.113819	-10.21976	-9.3162498	10.21976	9.3162498	-0.51112998	-0.16508999	17.562757	22.785137	287.94858	335.47723	287.94858	335.47723	1	1	1	1	0	0	0	0	2	2	6	6	15	20	1	1	3	3	9	11	5	7	25.583809	31.909237	1.7055873	1.5954618	6	8	0	0	0	6	9	0	2	1	1	2	0	0	0	2.2906082	2.2813592	-2.1626735	-2.259567	-0.64675891	-0.60869431	0.70923918	0.61790943	2.1680353	2.2241788	-2.4582243	-2.4582722	-0.58549821	-0.52005011	0.73035002	0.67466301	2.1906376	2.3450496	-1.8471736	-1.9693396	-0.48682365	-0.4403376	0.86233366	0.78541851	2.4756575	2.5315619	8.1772423	12.052863	1	2	0.11111111	0.18181819	6	6	15	20	1	1	9	11	2	2	1	2	0.11111111	0.18181819	8	13	0	0	6.6902347	8.2675848	4.7422132	6.203248	3.309401	4.809401	3.9831276	5.5604777	4.3045306	5.236382	2.5032139	3.1765389	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0528189	1.0443177	0.76294214	0.7401346	5	7	-5.13521	11.421377	1.8569208	3.6022806	-22.490772	-15.469931	-17.18115	-4.0764575	2.81E-14	3.76E-14	0	0	2.21E+12	3.32E+09	-0.82283026	-5.5599508	2.21E+12	3.32E+09	-17.182325	-11.852871	5.5511127	4.2032394	5.5670547	10.610707	4.6379066	7.6923141	5.3096232	11.393473	-0.81688458	-0.81698471	-0.41175073	-0.42801765	0.11678357	0.055204235	1.9215317	2.0724409	-1.3703232	-1.3703341	-0.3335329	-0.3240791	0.17726839	0.14551947	1.9581957	2.1824493	-0.42887276	-0.48338148	-0.22810394	-0.20907372	0.23386315	0.16667524	2.2078826	2.3612549	0	0.010801971	3.9632449	2.8965302	6.7784739	7.5536389	2.127924	3.0559096	0.26833132	0.91999841	0.27069318	0.91999841	-1.0127903	-1.4228939	0	0	4.2663474	4.4672742	3.4637954	4.2477112	0.005501278	0	14	14	9.2571411	14	1.0346963	1	0.003288722	0	7.1111112	9.090909	3.2396693	4.1326532	2	2.5	4.2856274	6.1692924	1.8080455	2.6813617	1.0337174	1.557312	0.86095661	1.5038276	3	3	2	2	0	0	-0.38299999	0.80500001	-0.37886	-1.68738	2.9759419	2.9642148	-36622.426	-46151.426	-150930.77	-211369.16	-5.90412	-49.903641	-10.00198	-9.2033005	10.00198	9.2033005	-0.50810999	-0.37575999	3.4348791	4.2512074	0	0.2379508	0.14604449	0.7620492	0.85708708	6	6	1	1	1	2	0	0	0.95946878	1.1375433	-0.95946878	-1.1375433	0.26013952	0.21933587	0.38131279	0.32162181	35.700371	27.206198	17.061544	38.316223	0	0	17.238026	17.238026	12.949531	12.949531	0	0	0	0	24.509808	49.019615	0	0	0	0	0	0	0	19.249496	13.566921	6.6511192	9.1548758	0.70868194	0.78697503	0.37800288	0.42843127	0.19421594	0.1356919	0.29131806	0.21302497	0.62199712	0.57156873	0.097102135	0.077333078	94.50975	131.78006	50.410423	71.741409	25.900616	22.721796	38.850147	35.671326	82.949471	95.709976	12.949531	12.949531	0.40000001	0.42857143	0.66666669	0.75	2.9847274	2.9696717	-32770.703	-42333.941	-145947.98	-207259.55	-6.4352298	-52.806019	-9.9619398	-9.3819904	9.9619398	9.3819904	-0.71767998	-0.28814	545.29352	1021.5976	129.75302	148.96545	415.54047	874.22925	545.29352	1020.0005	414.22763	240.87384	131.06584	779.1087	0	1.6150984	133.35989	167.45139	133.35989	167.45139	3	4	0	0	2.1130478	2.5996466	1	1	0.22222222	0.81818181	0.1805	0.79409999	32.897186	43.897076	22.044313	5.2587838	0	0	0	0	27.047791	27.047791	0	35.383869	0	0	69.71508	70.572739	0	0	0	5.2434282	3.27549	4.1511898	23.862217	23.862217	16.78553	10.999887	0	0	3.185575	8.4290028	32.897186	32.897186	69.71508	70.572739	5.2587838	5.2587838	0	35.383869	1.9654809	2.6823459	1.383481	1.248961	0	0.27878299	55.98	52.32	0.7642045	0.68403846	4.1699252	4.4594316	2.1498685	2.5410447	6.0047355	6.5738969	133.35989	167.45139	160.07373	204.23987	116	144.75	141.16335	171.24382	19.249496	16.070677	17.742489	17.742489	74.424538	109.55946	12.949531	12.949531	36.991985	33.813168	1.8363346	5.7777185	0.12389466	0.19744363	3.1951678	2.9825158	2.728617	2.3541722	1.7559854	1.4364007	0.77794498	0.55877298	0.38342059	0.23032868	0.15781385	0.086978264	0.041431524	0.033950612	0.005872347	0.004726995	357.625	443.375	205.5	259.25	147.375	192.75	122.375	160.75	102.375	135.75	80.5	101.875	56.375	65.5	33.875	39.625	0.5	0.5	2.0615528	0.5	2	0.70710677	0.5	0.5	1.2247449	0.5	1.118034	0.70710677	-2.0988441	-2.1104138	-2.0875463	-2.1099284	-2.0758243	-2.0933106	-6.2950196	-6.4074283	-6.1876097	-6.3240848	-6.1370187	-6.3221684	1.1453547	1.1757103	200.375	168.875	241.125	204.875	163.25	141	63	45.5	27.625	17.125	10.75	7.875	3	2.5	0.75	0.5	0.22561494	0.11997406	0.091930538	0.052099533	0.5360198	0.69625354	0.51857251	0.69731128	0.59486264	0.99574584	0.69166225	1.2582181	0.69911987	1.4440287	0.63890427	0.87712914	0.4563272	0.088403128	0.59152639	0.41167235	0.087374888	0.82210129	0.36282271	1.6333593	0.68349004	2.3517029	0.96321017	3.4187515	1.2623281	4.7999978	2.3495386	5.8536463	4.7665029	6.1035085	5.0637331	6.0469999	1.2199094	1.2733648	252.88762	298.0293	308.5	379.5	745.25	765.625	469.75	449.875	230.125	206.625	82.875	65.5	33.25	23.125	11.25	8.375	3	2.5	0.75	0.5	544.875	596.75	228.625	245	66.875	65.625	19.875	20	5.625	6	0.5	0.5	0	0	122.127	151.16499	88	162	9	13	40	50
Isonicotinamide	2-methylbenzamide	Yes	OP	O=C(N)c1ccncc1	O=C(N)c1c(C)cccc1	3.1545868	3.3556333	-36546.145	-38641.793	-151345.59	-181376.33	-4.5694799	-22.184971	-10.21976	-9.5841103	10.21976	9.5841103	-0.51112998	-0.076520003	17.562757	21.983137	287.94858	316.92264	287.94858	316.92264	1	1	1	1	0	0	0	0	2	1	6	6	15	19	1	1	3	2	9	10	5	7	25.583809	28.181297	1.7055873	1.4832262	6	8	0	0	0	6	9	0	2	1	1	1	0	0	0	2.2906082	2.4522195	-2.1626735	-2.2949464	-0.64675891	-0.52643955	0.70923918	0.58827847	2.1680353	2.2725887	-2.4582243	-2.4642794	-0.58549821	-0.42567736	0.73035002	0.6819995	2.1906376	2.3768928	-1.8471736	-2.0001154	-0.48682365	-0.3971394	0.86233366	0.72206765	2.4756575	2.5794847	8.1772423	10.136863	1	1	0.11111111	0.1	6	6	15	19	1	1	9	10	2	2	1	1	0.11111111	0.1	8	12	0	0	6.6902347	7.5604777	4.7422132	5.7949996	3.309401	4.809401	3.9831276	5.5604777	4.3045306	4.7152143	2.5032139	3.0701497	1.4940169	2.5773504	2.1498299	3.5605135	0	0	0	0	1.0528189	0.98571372	0.76294214	0.6982491	5	5	-5.13521	9.7442207	1.8569208	2.2760367	-22.490772	-11.468521	-17.18115	-3.2829742	2.81E-14	0.000135167	0	0	2.21E+12	2.68E+11	-0.82283026	-2.0331864	2.21E+12	2.68E+11	-17.182325	-11.72131	5.5511127	4.0835924	5.5670547	6.7316403	4.6379066	6.6674309	5.3096232	8.1855469	-0.81688458	-0.81704086	-0.41175073	-0.34146017	0.11678357	0.060865533	1.9215317	2.103482	-1.3703232	-1.3703308	-0.3335329	-0.22331063	0.17726839	0.1405925	1.9581957	2.1954825	-0.42887276	-0.4791854	-0.22810394	-0.18358403	0.23386315	0.16048983	2.2078826	2.3959639	0	0.041193821	3.9632449	1.9822016	6.7784739	6.4323268	2.127924	1.8845091	0.26833132	1.4805064	0.27069318	1.4805064	-1.0127903	-1.6933185	0	0	4.2663474	4.2678919	3.4637954	4.040843	0.005501278	0	14	14	9.2571411	14	1.0346963	1	0.003288722	0	7.1111112	8.1000004	3.2396693	3.4082839	2	1.9911112	4.2856274	5.2554688	1.8080455	2.0894046	1.0337174	1.1643749	0.86095661	1.09808	3	2	2	2	0	0	-0.38299999	1.145	-0.37886	-2.11092	2.9759419	3.5351949	-36622.426	-38732.316	-150930.77	-180127.56	-5.90412	-20.58934	-10.00198	-9.59478	10.00198	9.59478	-0.50810999	-0.18227001	3.4348791	4.0626645	0	0.2379508	0.35455284	0.7620492	0.68002295	6	6	1	1	1	1	0	0	0.95946878	0.94060105	-0.95946878	-0.94060105	0.26013952	0.26552799	0.38131279	0.38895503	35.700371	15.004698	17.061544	17.061544	0	0	17.238026	17.238026	12.949531	12.949531	0	0	0	0	24.509808	33.211121	0	36.764713	0	0	0	0	0	19.249496	13.566921	6.6511192	6.6511192	0.70868194	0.78243309	0.37800288	0.59163827	0.19421594	0.13262282	0.29131806	0.21756692	0.62199712	0.40836176	0.097102135	0.084944107	94.50975	119.2801	50.410423	90.193871	25.900616	20.21804	38.850147	33.167572	82.949471	62.253799	12.949531	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	2.9847274	3.375421	-32770.703	-35571.645	-145947.98	-176212.33	-6.4352298	-22.473249	-9.9619398	-9.6924801	9.9619398	9.6924801	-0.71767998	-0.080159999	545.29352	640.38373	129.75302	223.19135	415.54047	428.07513	545.29352	629.50098	414.22763	270.05072	131.06584	357.47525	0	12.857742	133.35989	152.44768	133.35989	152.44768	3	3	0	0	2.1130478	2.1766391	1	1	0.22222222	0.1	0.1805	1.09392	32.897186	32.897186	22.044313	5.2587838	0	0	0	0	27.047791	30.233366	0	0	0	0	69.71508	70.572739	0	0	0	33.326015	3.27549	3.9696901	23.862217	23.862217	16.78553	0	0	0	3.185575	6.37115	32.897186	32.897186	69.71508	70.572739	5.2587838	5.2587838	0	33.326015	1.9654809	1.934359	1.383481	1.6966461	0	0.39260253	55.98	43.09	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.1508632	6.0047355	6.3392239	133.35989	152.44768	160.07373	193.57848	116	137.125	141.16335	161.5265	19.249496	13.566921	17.742489	17.742489	74.424538	97.059509	12.949531	12.949531	36.991985	31.30941	1.8363346	5.5076456	0.12389466	0.24896024	3.1951678	2.9334712	2.728617	2.1369221	1.7559854	1.086759	0.77794498	0.48707041	0.38342059	0.22500554	0.15781385	0.093774132	0.041431524	0.036886763	0.005872347	0.007750335	357.625	443.75	205.5	248.5	147.375	188.625	122.375	166.875	102.375	143.125	80.5	116.875	56.375	61.25	33.875	27.125	0.5	0.5	2.0615528	0.5	2	0.70710677	0.5	0.70710677	1.2247449	0.5	1.118034	0.5	-2.0988441	-2.1767681	-2.0875463	-2.1647606	-2.0758243	-2.1616585	-6.2950196	-6.4895892	-6.1876097	-6.4377151	-6.1370187	-6.4141817	1.1453547	1.1453627	200.375	130.75	241.125	146.5	163.25	86.625	63	33.875	27.625	14.375	10.75	6.375	3	2.75	0.75	0.5	0.22561494	0.11398277	0.091930538	0.046441946	0.5360198	1.0956171	0.51857251	0.9639799	0.59486264	1.0772038	0.69166225	1.3586004	0.69911987	1.5964013	0.63890427	1.5651569	0.4563272	0.63523316	0.59152639	0.51671469	0.087374888	0.77928686	0.36282271	2.1253989	0.68349004	3.1520483	0.96321017	3.8580523	1.2623281	4.4489665	2.3495386	5.0633683	4.7665029	5.224546	5.0637331	5.0328765	1.2199094	1.2822367	252.88762	279.39459	308.5	358.25	745.25	679.625	469.75	359.25	230.125	157.5	82.875	56	33.25	21.5	11.25	7.75	3	2.75	0.75	0.5	544.875	548.875	228.625	212.75	66.875	70.875	19.875	22.125	5.625	7.125	0.5	1.375	0	0	122.127	135.166	88	114	9	12	40	46
Isonicotinamide	3-methylbenzamide	Yes	OP	O=C(N)c1ccncc1	O=C(N)c1cc(C)ccc1	3.1545868	3.3975573	-36546.145	-38642.844	-151345.59	-178162.97	-4.5694799	-23.237789	-10.21976	-9.6496096	10.21976	9.6496096	-0.51112998	-0.17439	17.562757	21.983137	287.94858	320.50458	287.94858	320.50458	1	1	1	1	0	0	0	0	2	1	6	6	15	19	1	1	3	2	9	10	5	7	25.583809	28.181297	1.7055873	1.4832262	6	8	0	0	0	6	9	0	2	1	1	1	0	0	0	2.2906082	2.3725212	-2.1626735	-2.2890062	-0.64675891	-0.57894164	0.70923918	0.6277042	2.1680353	2.2538128	-2.4582243	-2.459646	-0.58549821	-0.47437739	0.73035002	0.69100052	2.1906376	2.3759024	-1.8471736	-1.992982	-0.48682365	-0.43203786	0.86233366	0.77357233	2.4756575	2.564034	8.1772423	10.136863	1	1	0.11111111	0.1	6	6	15	19	1	1	9	10	2	2	1	1	0.11111111	0.1	8	12	0	0	6.6902347	7.5604777	4.7422132	5.7949996	3.309401	4.809401	3.9831276	5.5604777	4.3045306	4.6983771	2.5032139	3.0641665	1.4940169	2.5713673	2.1498299	3.5436769	0	0	0	0	1.0528189	0.96289223	0.76294214	0.6982491	5	5	-5.13521	1.9848717	1.8569208	2.1835983	-22.490772	-15.04337	-17.18115	-9.5909004	2.81E-14	6.37E-15	0	0	2.21E+12	6.33E+11	-0.82283026	-3.3202224	2.21E+12	6.33E+11	-17.182325	-12.476346	5.5511127	3.9855051	5.5670547	5.2123423	4.6379066	5.4066691	5.3096232	5.4524698	-0.81688458	-0.81707257	-0.41175073	-0.36714935	0.11678357	0.069303557	1.9215317	2.090143	-1.3703232	-1.3703432	-0.3335329	-0.24521233	0.17726839	0.1510638	1.9581957	2.1883729	-0.42887276	-0.47907156	-0.22810394	-0.20004645	0.23386315	0.17579947	2.2078826	2.3837216	0	0.015019448	3.9632449	1.9816669	6.7784739	6.4235063	2.127924	1.8736858	0.26833132	1.4830941	0.27069318	1.4830941	-1.0127903	-1.6928421	0	0	4.2663474	4.2678924	3.4637954	4.040843	0.005501278	0	14	14	9.2571411	14	1.0346963	1	0.003288722	0	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.2856274	5.2554688	1.8080455	2.0894046	1.0337174	1.336655	0.86095661	1.09808	3	2	2	2	0	0	-0.38299999	1.184	-0.37886	-2.11092	2.9759419	3.4425669	-36622.426	-38729.516	-150930.77	-177262.45	-5.90412	-17.79425	-10.00198	-9.6228704	10.00198	9.6228704	-0.50810999	-0.39816001	3.4348791	4.0589261	0	0.2379508	0.26342458	0.7620492	0.74091768	6	6	1	1	1	1	0	0	0.95946878	0.93862975	-0.95946878	-0.93862975	0.26013952	0.26582408	0.38131279	0.38977951	35.700371	15.004698	17.061544	17.061544	0	0	17.238026	17.238026	12.949531	12.949531	0	0	0	0	24.509808	45.466026	0	24.509808	0	0	0	0	0	19.249496	13.566921	6.6511192	6.6511192	0.70868194	0.78243309	0.37800288	0.59163827	0.19421594	0.13262282	0.29131806	0.21756692	0.62199712	0.40836176	0.097102135	0.084944107	94.50975	119.2801	50.410423	90.193871	25.900616	20.21804	38.850147	33.167572	82.949471	62.253799	12.949531	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	2.9847274	3.3851993	-32770.703	-35572.828	-145947.98	-173424.64	-6.4352298	-23.6556	-9.9619398	-9.6903696	9.9619398	9.6903696	-0.71767998	-0.31608999	545.29352	729.42969	129.75302	191.73344	415.54047	539.27649	545.29352	727.84949	414.22763	213.15866	131.06584	514.69073	0	1.5803201	133.35989	152.44768	133.35989	152.44768	3	3	0	0	2.1130478	2.3230469	1	1	0.22222222	0.1	0.1805	1.09392	32.897186	32.897186	22.044313	5.2587838	0	0	0	0	27.047791	30.233366	0	0	0	0	69.71508	70.572739	0	0	0	33.326015	3.27549	3.9696901	23.862217	23.862217	16.78553	0	0	0	3.185575	6.37115	32.897186	32.897186	69.71508	70.572739	5.2587838	5.2587838	0	33.326015	1.9654809	2.343612	1.383481	1.432463	0	0.28721869	55.98	43.09	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.2245147	6.0047355	6.3255587	133.35989	152.44768	160.07373	193.57848	116	140.375	141.16335	162.81767	19.249496	13.566921	17.742489	17.742489	74.424538	97.059509	12.949531	12.949531	36.991985	31.30941	1.8363346	5.8931985	0.12389466	0.22512236	3.1951678	2.9285431	2.728617	2.0772357	1.7559854	1.1664014	0.77794498	0.48307699	0.38342059	0.22631633	0.15781385	0.091122448	0.041431524	0.037723511	0.005872347	0.002318737	357.625	439.625	205.5	255.25	147.375	194	122.375	170.875	102.375	147	80.5	104	56.375	58.375	33.875	31.875	0.5	6.5	2.0615528	0.5	2	6.5192022	0.5	0.5	1.2247449	0.5	1.118034	1	-2.0988441	-2.0950401	-2.0875463	-2.0781298	-2.0758243	-2.0758641	-6.2950196	-6.4584117	-6.1876097	-6.4049492	-6.1370187	-5.9722304	1.1453547	1.1572834	200.375	135.125	241.125	145.375	163.25	101.75	63	38.5	27.625	16.25	10.75	7.25	3	3	0.75	0.25	0.22561494	0.11340206	0.091930538	0.045354791	0.5360198	1.1332322	0.51857251	1.0308877	0.59486264	1.256081	0.69166225	1.5414611	0.69911987	1.802081	0.63890427	1.5866282	0.4563272	0.74815756	0.59152639	0.46073383	0.087374888	0.91160041	0.36282271	2.3083344	0.68349004	3.3034763	0.96321017	4.1188235	1.2623281	4.6437812	2.3495386	5.2100401	4.7665029	5.532908	5.0637331	5.4720721	1.2199094	1.2791324	252.88762	286.81549	308.5	366.875	745.25	691.75	469.75	368.375	230.125	167.5	82.875	57.375	33.25	22	11.25	7.75	3	3	0.75	0.25	544.875	556.625	228.625	223	66.875	65.75	19.875	18.875	5.625	5.75	0.5	0.5	0	0	122.127	135.166	88	117	9	11	40	46
Isonicotinamide	4-methylbenzamide	Yes	OP	O=C(N)c1ccncc1	O=C(N)c1ccc(C)cc1	3.1545868	3.805017	-36546.145	-38643.016	-151345.59	-177404.09	-4.5694799	-23.245331	-10.21976	-9.65347	10.21976	9.65347	-0.51112998	-0.21768001	17.562757	21.983137	287.94858	321.11249	287.94858	321.11249	1	1	1	1	0	0	0	0	2	1	6	6	15	19	1	1	3	2	9	10	5	7	25.583809	28.181297	1.7055873	1.4832262	6	8	0	0	0	6	9	0	2	1	1	1	0	0	0	2.2906082	2.3101141	-2.1626735	-2.2873402	-0.64675891	-0.64700824	0.70923918	0.69764048	2.1680353	2.2483799	-2.4582243	-2.4589057	-0.58549821	-0.53807992	0.73035002	0.69487619	2.1906376	2.3756328	-1.8471736	-1.9910978	-0.48682365	-0.47558349	0.86233366	0.85431087	2.4756575	2.5595021	8.1772423	10.136863	1	1	0.11111111	0.1	6	6	15	19	1	1	9	10	2	2	1	1	0.11111111	0.1	8	12	0	0	6.6902347	7.5604777	4.7422132	5.7949996	3.309401	4.809401	3.9831276	5.5604777	4.3045306	4.6983771	2.5032139	3.0641665	1.4940169	2.5713673	2.1498299	3.5436769	0	0	0	0	1.0528189	0.96289223	0.76294214	0.6982491	5	6	-5.13521	1.7620943	1.8569208	2.2089384	-22.490772	-15.279956	-17.18115	-9.8216419	2.81E-14	4.26E-14	0	0	2.21E+12	3.92E+09	-0.82283026	-1.7270333	2.21E+12	3.92E+09	-17.182325	-12.511865	5.5511127	3.9617312	5.5670547	5.1879759	4.6379066	5.4130669	5.3096232	5.4583135	-0.81688458	-0.8170014	-0.41175073	-0.38691753	0.11678357	0.080421023	1.9215317	2.0835216	-1.3703232	-1.3703294	-0.3335329	-0.26386139	0.17726839	0.16445385	1.9581957	2.1845284	-0.42887276	-0.47882202	-0.22810394	-0.21605732	0.23386315	0.19305076	2.2078826	2.3775785	0	0.013499177	3.9632449	1.9816463	6.7784739	6.4246197	2.127924	1.8747274	0.26833132	1.4827996	0.27069318	1.4827996	-1.0127903	-1.6924021	0	0	4.2663474	4.2678924	3.4637954	4.040843	0.005501278	0	14	14	9.2571411	14	1.0346963	1	0.003288722	0	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.2856274	5.2554688	1.8080455	2.0894046	1.0337174	1.336655	0.86095661	1.09808	3	2	2	2	0	0	-0.38299999	1.147	-0.37886	-2.11092	2.9759419	3.4966872	-36622.426	-38729.77	-150930.77	-176482.55	-5.90412	-18.04668	-10.00198	-9.6500702	10.00198	9.6500702	-0.50810999	-0.46908	3.4348791	4.0589261	0	0.2379508	0.17617375	0.7620492	0.82792163	6	6	1	1	1	1	0	0	0.95946878	0.93841612	-0.95946878	-0.93841612	0.26013952	0.26587591	0.38131279	0.38986835	35.700371	15.004698	17.061544	17.061544	0	0	17.238026	17.238026	12.949531	12.949531	0	0	0	0	24.509808	43.257484	0	26.718348	0	0	0	0	0	19.249496	13.566921	6.6511192	6.6511192	0.70868194	0.78243309	0.37800288	0.59163827	0.19421594	0.13262282	0.29131806	0.21756692	0.62199712	0.40836176	0.097102135	0.084944107	94.50975	119.2801	50.410423	90.193871	25.900616	20.21804	38.850147	33.167572	82.949471	62.253799	12.949531	12.949531	0.40000001	0.5	0.66666669	1	2.9847274	3.7616386	-32770.703	-35572.949	-145947.98	-172734.45	-6.4352298	-23.77895	-9.9619398	-9.6449203	9.9619398	9.6449203	-0.71767998	-0.34959999	545.29352	773.29382	129.75302	135.95567	415.54047	638.9184	545.29352	771.71356	414.22763	253.41277	131.06584	518.30072	0	1.5803201	133.35989	152.44768	133.35989	152.44768	3	3	0	0	2.1130478	2.3918753	1	1	0.22222222	0.1	0.1805	1.09392	32.897186	32.897186	22.044313	5.2587838	0	0	0	0	27.047791	30.233366	0	0	0	0	69.71508	70.572739	0	0	0	33.326015	3.27549	3.9696901	23.862217	23.862217	16.78553	0	0	0	3.185575	6.37115	32.897186	32.897186	69.71508	70.572739	5.2587838	5.2587838	0	33.326015	1.9654809	2.4720409	1.383481	1.3010706	0	0.28721645	55.98	43.09	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.3442218	6.0047355	6.3056221	133.35989	152.44768	160.07373	193.57848	116	140.375	141.16335	162.1768	19.249496	13.566921	17.742489	17.742489	74.424538	97.059509	12.949531	12.949531	36.991985	31.30941	1.8363346	6.2479401	0.12389466	0.23329835	3.1951678	2.9396281	2.728617	2.1289504	1.7559854	1.164983	0.77794498	0.48218927	0.38342059	0.22758242	0.15781385	0.094376348	0.041431524	0.038869463	0.005872347	0.003747573	357.625	446.5	205.5	259.75	147.375	195.75	122.375	173.25	102.375	152.875	80.5	114.625	56.375	67.75	33.875	36	0.5	2.0615528	2.0615528	0.5	2	1.5811388	0.5	0.5	1.2247449	0.5	1.118034	0.70710677	-2.0988441	-2.0697124	-2.0875463	-2.0691376	-2.0758243	-2.0578001	-6.2950196	-6.3207417	-6.1876097	-6.2385993	-6.1370187	-5.9944386	1.1453547	1.162964	200.375	143.25	241.125	150.625	163.25	99.875	63	36.75	27.625	16.125	10.75	8	3	3.25	0.75	0.25	0.22561494	0.11302682	0.091930538	0.05050505	0.5360198	1.1418591	0.51857251	1.1099908	0.59486264	1.4421363	0.69166225	1.7202605	0.69911987	1.9524918	0.63890427	1.4032946	0.4563272	0.52573556	0.59152639	0.54823792	0.087374888	0.93121225	0.36282271	2.3865438	0.68349004	3.502857	0.96321017	4.3332839	1.2623281	4.8114443	2.3495386	5.4735327	4.7665029	5.5899043	5.0637331	5.3257923	1.2199094	1.26926	252.88762	286.58432	308.5	363.75	745.25	701.375	469.75	377.625	230.125	166.125	82.875	56.375	33.25	22.125	11.25	8.75	3	3.25	0.75	0.25	544.875	558.125	228.625	227	66.875	66.25	19.875	19.625	5.625	6	0.5	0.75	0	0	122.127	135.166	88	120	9	11	40	46
"4,4'-bipyridine"	2-nitrobenzoic acid	Yes	OP	c1(-c2ccncc2)ccncc1	O=[N+]([O-])c1c(C(=O)O)cccc1	0.001	6.3540125	-41582.195	-56506.293	-209023.16	-253935.31	68.084457	-56.293678	-10.07994	-10.89665	10.07994	10.89665	-0.59881002	-1.31308	25.134344	19.961966	351.04904	315.18402	351.04904	315.18402	1	1	1	1	0	0	0	0	2	2	12	6	20	17	0	2	2	4	12	12	10	7	27.21928	30.225744	1.3609641	1.7779849	10	7	0	0	0	8	5	0	2	1	0	4	0	0	0	1.829927	2.5854459	-2.2026258	-2.1301708	-0.62265533	-0.58933073	0.7213912	0.65857124	2.1673689	2.2703171	-2.0326467	-2.1223109	-0.53807992	-0.50704771	0.80591482	0.7210108	2.3599093	2.3255181	-1.8658352	-1.8805166	-0.49986199	-0.43030608	0.85431087	0.7895571	2.5094316	2.5042048	11.385656	7.6800351	1	2	0.07692308	0.16666667	12	6	21	17	0	2	13	12	1	1	1	2	0.07692308	0.16666667	9	9	0	0	8.2257681	9.1378279	6.5132294	5.9285731	5.6188021	3.809401	6.8115549	4.5604777	5.9663267	5.6258979	3.7708294	3.0938363	2.7380338	2.0773504	3.9663265	2.9831634	0	0	0	0	0.9596805	1.2310865	0.69203836	0.89415747	7	5	10.90208	20.702192	3.0325942	7.2294078	-9.5322781	-14.847375	-1.5757165	-1.4736782	6.11E-05	0.000189208	0	0	1.57E+08	1.69E+12	-0.95088822	-4.4527168	1.57E+08	1.69E+12	-13.650018	-14.593345	7.4492712	3.2006845	5.6036644	18.743385	1.9958699	11.745589	7.9565611	13.373696	-0.75213075	-0.72897232	-0.35712081	-0.46389544	0.09636227	0.12072768	2.1152592	2.0788631	-0.72525668	-0.85474324	-0.26386139	-0.31031492	0.16445385	0.18724751	2.2759559	2.1476982	-0.40572703	-0.49113667	-0.21605732	-0.21994182	0.19305076	0.23353656	2.4297993	2.3203974	0.045170281	0.030673778	4.1471233	5.0317793	3.3805799	5.4978933	3.3805799	2.5286608	2.0066223	1.2734691	2.033978	1.5423065	-2.5772731	-2.0915129	0	0	6.3168888	5.4038501	4.8670769	4.1094437	0.062249959	-0.99922603	14	3.8890491	8.1810503	14	1.2635957	1.0063382	0.038180292	4.2709265	8.5917158	10.083333	4.296875	4.296875	2.25	2.4930749	5.3706241	6.7430162	2.5553384	2.7548637	1.2859687	1.5457405	1.1436468	1.5480075	2	5	0	1	0	0	1.402	1.516	-1.29498	-2.14451	0.18914808	5.8332024	-41616.898	-56673.402	-208141.09	-252318.98	62.065578	-48.662449	-9.84128	-10.63893	9.84128	10.63893	-0.48436999	-1.2446899	4.9122615	3.9593544	1	0.16444288	0.50363976	0.87169641	0.56691289	12	6	2	1	1	2	0	0	0.69979686	1.2613411	-0.69979686	-1.2613411	0.11853687	0.23611037	0.37613976	0.25950474	66.983665	12.254904	34.123089	21.089579	0	2.2085397	0	0	0	10.324173	0	21.408051	0	0	53.436695	12.254904	0	24.509808	0	0	0	0	0	11.365152	47.497971	0	7.7675405	0.93149751	0.4539279	0.39058763	0.57766032	0.068502493	0.34689355	0.068502493	0.54607213	0.60941237	0.42233968	0	0.19917855	154.54344	72.317734	64.801849	92.03022	11.365152	55.265511	11.365152	86.997734	101.10675	67.285248	0	31.732224	0.42857143	0.40000001	0.75	0.66666669	0.002	6.0714993	-37620.883	-51663.715	-202740.56	-246172.5	62.247051	-68.8899	-10.05942	-10.9046	10.05942	10.9046	-0.74511999	-1.28169	1078.6625	852.42932	174.23009	414.6886	923.57751	466.78662	1059.5173	823.38336	903.41425	384.44003	141.15398	436.20477	34.094257	31.784515	165.9086	159.31546	165.9086	159.31546	4	3	0	1	2.6279612	2.2584734	2	1	0.16666667	0	2.1436	1.293	0	0	33.57106	14.83108	0	0	0	76.320236	0	27.047791	0	0	0	0	145.80132	70.572739	0	0	0	2.7567475	4.7467999	4.0055699	0	30.947832	33.57106	0	0	76.320236	0	3.185575	6.37115	2.7567475	139.43016	70.572739	0	7.7454643	0	0	2.4158883	1.9347379	1.461054	1.6330873	0.51345599	0.33884865	25.780001	83.120003	0.68129086	0.65002245	4.7004399	4.5849624	2.5500309	2.2819316	6.8458409	6.8899331	165.9086	159.31546	225.69269	186.90221	162.75	135.75	182.66962	162.56578	11.365152	0	0	0	148.84908	76.170105	0	48.639549	11.365152	27.133842	0.19694869	4.733634	0.27579504	0.14361867	2.9714127	2.9683447	2.3835268	2.4274874	0.9470554	1.6398383	0.38167959	0.84196991	0.20736325	0.32915705	0.068712585	0.073528334	4.79E-05	0.003252617	0	0	557.875	418.5	325.5	226.25	239.25	163.375	207.25	132.375	184.625	111.625	166.75	85.75	114	47.625	51.125	24.125	6.9462218	7.0887237	0.5	6.8738637	6.7082038	0.70710677	0.5	0.5	0.5	0.70710677	0.70710677	0.5	-2.1682723	-2.2728889	-2.1621931	-2.2499936	-2.1616476	-2.2314031	-5.0188084	-5.4909844	-4.9200706	-5.2129159	-4.888772	-4.9392242	1.158955	1.1661441	246.25	191.625	269.375	283	147.5	231.875	52.125	91.5	21.875	28.25	5.625	7	0.125	0.25	0	0	0.091431558	0.17750573	0.027141133	0.052880075	0.008605279	1.4815019	0.049545467	1.5059248	0.062032763	1.6592076	0.080346845	2.1005094	0.098848365	2.3891401	0.090419061	2.4459577	0.12506706	1.637305	0.053469729	0.90588033	0.009347295	0.45692596	0.024161747	1.4336166	0.020173574	2.0111544	0.14831692	2.5311062	0.16631973	3.0805688	1.2215909	4.1225567	6.6139822	4.9418616	0	0	1.3267037	1.2744392	309.88455	291.3046	411.125	371.25	812.125	769.375	424.25	482.625	152	260	52.125	95.375	21.875	29	5.625	7	0.125	0.25	0	0	565.875	577.75	154.875	199.625	4.5	28.125	0	3.875	0	0.75	0	0	0	0	156.188	167.12	198	188	14	16	58	56
"4,4'-bipyridine"	3-nitrobenzoic acid	Yes	OP	c1(-c2ccncc2)ccncc1	O=[N+]([O-])c1cc(C(=O)O)ccc1	0.001	3.3179007	-41582.195	-56512.535	-209023.16	-246337.03	68.084457	-62.5326	-10.07994	-10.97054	10.07994	10.97054	-0.59881002	-1.46244	25.134344	19.961966	351.04904	319.88965	351.04904	319.88965	1	1	1	1	0	0	0	0	2	2	12	6	20	17	0	2	2	4	12	12	10	7	27.21928	30.225744	1.3609641	1.7779849	10	7	0	0	0	8	5	0	2	1	0	4	0	0	0	1.829927	2.4419808	-2.2026258	-2.1325345	-0.62265533	-0.60297489	0.7213912	0.66774911	2.1673689	2.246711	-2.0326467	-2.1157587	-0.53807992	-0.52026588	0.80591482	0.73094034	2.3599093	2.3240469	-1.8658352	-1.8773893	-0.49986199	-0.44095275	0.85431087	0.80073094	2.5094316	2.4975996	11.385656	7.6800351	1	2	0.07692308	0.16666667	12	6	21	17	0	2	13	12	1	1	1	2	0.07692308	0.16666667	9	9	0	0	8.2257681	9.1378279	6.5132294	5.9285731	5.6188021	3.809401	6.8115549	4.5604777	5.9663267	5.6090608	3.7708294	3.0878534	2.7380338	2.0713673	3.9663265	2.9663265	0	0	0	0	0.9596805	1.2276951	0.69203836	0.89415747	7	6	10.90208	30.820707	3.0325942	7.124001	-9.5322781	2.9053838	-1.5757165	12.996028	6.11E-05	-1.11E-14	0	0	1.57E+08	5.45E+11	-0.95088822	-3.4078498	1.57E+08	5.45E+11	-13.650018	-12.262068	7.4492712	3.0656977	5.6036644	13.737476	1.9958699	7.6349802	7.9565611	10.090644	-0.75213075	-0.71262687	-0.35712081	-0.46935239	0.09636227	0.14153688	2.1152592	2.0649443	-0.72525668	-0.85437024	-0.26386139	-0.35036027	0.16445385	0.19577299	2.2759559	2.1428103	-0.40572703	-0.49121353	-0.21605732	-0.22698547	0.19305076	0.23925696	2.4297993	2.3130014	0.045170281	0	4.1471233	5.1219287	3.3805799	5.8744531	3.3805799	2.9842839	2.0066223	1.1375784	2.033978	1.4041466	-2.5772731	-2.000941	0	0	6.3168888	5.3978744	4.8670769	4.1086416	0.062249959	-0.99786597	14	4.3301258	8.1810503	14	1.2635957	1.0153724	0.038180292	3.6662633	8.5917158	10.083333	4.296875	4.296875	2.25	2.7777777	5.3706241	6.7430162	2.5553384	2.7548637	1.2859687	1.7222602	1.1436468	1.5480075	2	5	0	1	0	0	1.402	1.5549999	-1.29498	-2.14451	0.18914808	4.4463406	-41616.898	-56674.18	-208141.09	-244828.23	62.065578	-49.441441	-9.84128	-10.68432	9.84128	10.68432	-0.48436999	-1.50894	4.9122615	3.955616	1	0.16444288	0.24543263	0.87169641	0.75456738	12	6	2	1	1	2	0	0	0.69979686	1.2066463	-0.69979686	-1.2066463	0.11853687	0.2415372	0.37613976	0.27140298	66.983665	24.509808	34.123089	23.298119	0	0	0	0	0	10.324173	0	21.408051	0	0	53.436695	12.254904	0	12.254904	0	0	0	0	0	11.365152	47.497971	0	7.7675405	0.93149751	0.4539279	0.39058763	0.50073808	0.068502493	0.34689355	0.068502493	0.54607213	0.60941237	0.49926195	0	0.19917855	154.54344	72.317734	64.801849	79.775314	11.365152	55.265511	11.365152	86.997734	101.10675	79.540146	0	31.732224	0.42857143	0.5	0.75	1	0.002	3.3706806	-37620.883	-51668.234	-202740.56	-239102.72	62.247051	-73.060822	-10.05942	-10.94373	10.05942	10.94373	-0.74511999	-1.4852	1078.6625	1093.5754	174.23009	268.39908	923.57751	825.17633	1059.5173	1093.5754	903.41425	271.76022	141.15398	821.81525	34.094257	0	165.9086	159.31546	165.9086	159.31546	4	3	0	1	2.6279612	2.5580566	2	1	0.16666667	0.75	2.1436	1.293	0	0	33.57106	14.83108	0	0	0	76.320236	0	27.047791	0	0	0	0	145.80132	70.572739	0	0	0	2.7567475	4.7467999	4.0055699	0	30.947832	33.57106	0	0	76.320236	0	3.185575	6.37115	2.7567475	139.43016	70.572739	0	7.7454643	0	0	2.4158883	2.1152375	1.461054	1.5793339	0.51345599	0	25.780001	83.120003	0.68129086	0.65002245	4.7004399	4.5849624	2.5500309	2.4735358	6.8458409	6.8644905	165.9086	159.31546	225.69269	186.90221	162.75	136.125	182.66962	163.06297	11.365152	0	0	0	148.84908	76.170105	0	48.639549	11.365152	27.133842	0.19694869	3.2753377	0.27579504	0.15226351	2.9714127	3.0238528	2.3835268	2.639766	0.9470554	1.9439275	0.38167959	0.7341072	0.20736325	0.31604984	0.068712585	0.10906146	4.79E-05	0.020932784	0	0	557.875	460.25	325.5	262.625	239.25	185	207.25	146.25	184.625	118.5	166.75	93.625	114	66.875	51.125	44.75	6.9462218	0.5	0.5	0.70710677	6.7082038	0.5	0.5	0.5	0.5	1	0.70710677	0.5	-2.1682723	-2.3460646	-2.1621931	-2.3408315	-2.1616476	-2.3273988	-5.0188084	-5.8162389	-4.9200706	-5.7057824	-4.888772	-5.6180167	1.158955	1.1805353	246.25	219	269.375	314.375	147.5	246.375	52.125	82.875	21.875	28.75	5.625	10	0.125	1.875	0	0	0.091431558	0.15945946	0.027141133	0.068376072	0.008605279	0.70992792	0.049545467	0.65453178	0.062032763	0.68254882	0.080346845	0.78135705	0.098848365	0.88077247	0.090419061	0.78107303	0.12506706	0.51429343	0.053469729	0.61047041	0.009347295	0.27809304	0.024161747	0.56661576	0.020173574	0.93701535	0.14831692	1.9095407	0.16631973	2.6019382	1.2215909	3.4157531	6.6139822	3.7768512	0	0	1.3267037	1.2615823	309.88455	296.15588	411.125	373.625	812.125	822.75	424.25	529.125	152	276.5	52.125	86.75	21.875	29.5	5.625	10	0.125	1.875	0	0	565.875	603.75	154.875	214.75	4.5	30.125	0	3.875	0	0.75	0	0	0	0	156.188	167.12	198	197	14	15	58	56
"4,4'-bipyridine"	4-nitrobenzoic acid	Yes	OP	c1(-c2ccncc2)ccncc1	O=[N+]([O-])c1ccc(C(=O)O)cc1	0.001	3.4239056	-41582.195	-56511.996	-209023.16	-244269.45	68.084457	-61.994289	-10.07994	-10.89753	10.07994	10.89753	-0.59881002	-1.73095	25.134344	19.961966	351.04904	321.18588	351.04904	321.18588	1	1	1	1	0	0	0	0	2	2	12	6	20	17	0	2	2	4	12	12	10	7	27.21928	30.225744	1.3609641	1.7779849	10	7	0	0	0	8	5	0	2	1	0	4	0	0	0	1.829927	2.3313606	-2.2026258	-2.1332881	-0.62265533	-0.61680239	0.7213912	0.68517178	2.1673689	2.2399044	-2.0326467	-2.1139612	-0.53807992	-0.52472401	0.80591482	0.75765908	2.3599093	2.3236077	-1.8658352	-1.8764277	-0.49986199	-0.4641057	0.85431087	0.82216877	2.5094316	2.4956498	11.385656	7.6800351	1	2	0.07692308	0.16666667	12	6	21	17	0	2	13	12	1	1	1	2	0.07692308	0.16666667	9	9	0	0	8.2257681	9.1378279	6.5132294	5.9285731	5.6188021	3.809401	6.8115549	4.5604777	5.9663267	5.6090608	3.7708294	3.0878534	2.7380338	2.0713673	3.9663265	2.9663265	0	0	0	0	0.9596805	1.2154181	0.69203836	0.89415747	7	7	10.90208	36.625065	3.0325942	7.1043973	-9.5322781	9.0390482	-1.5757165	19.180468	6.11E-05	-2.77E-14	0	0	1.57E+08	1.97E+12	-0.95088822	-4.0104113	1.57E+08	1.97E+12	-13.650018	-12.274323	7.4492712	3.1228781	5.6036644	13.744118	1.9958699	7.2173209	7.9565611	10.14142	-0.75213075	-0.69639415	-0.35712081	-0.46420157	0.09636227	0.13456658	2.1152592	2.0592437	-0.72525668	-0.85413015	-0.26386139	-0.32735738	0.16445385	0.19468829	2.2759559	2.1402073	-0.40572703	-0.49112451	-0.21605732	-0.23003867	0.19305076	0.24034032	2.4297993	2.3093266	0.045170281	0	4.1471233	5.1395617	3.3805799	5.9470911	3.3805799	3.0759397	2.0066223	1.1095557	2.033978	1.3800148	-2.5772731	-1.9843236	0	0	6.3168888	5.401701	4.8670769	4.1091552	0.062249959	-0.99738365	14	4.4188299	8.1810503	14	1.2635957	1.0183356	0.038180292	3.5447857	8.5917158	10.083333	4.296875	4.296875	2.25	2.7777777	5.3706241	6.7430162	2.5553384	2.7548637	1.2859687	1.7222602	1.1436468	1.5480075	2	5	0	1	0	0	1.402	1.518	-1.29498	-2.14451	0.18914808	3.910464	-41616.898	-56675.496	-208141.09	-242876.14	62.065578	-50.748821	-9.84128	-10.61972	9.84128	10.61972	-0.48436999	-1.43768	4.9122615	3.955616	1	0.16444288	0.13843702	0.87169641	0.86156297	12	6	2	1	1	2	0	0	0.69979686	1.1885309	-0.69979686	-1.1885309	0.11853687	0.24504295	0.37613976	0.27554139	66.983665	26.718348	34.123089	21.089579	0	0	0	0	0	10.324173	0	21.408051	0	0	53.436695	24.509808	0	0	0	0	0	0	0	11.365152	47.497971	0	7.7675405	0.93149751	0.4539279	0.39058763	0.50073808	0.068502493	0.34689355	0.068502493	0.54607213	0.60941237	0.49926195	0	0.19917855	154.54344	72.317734	64.801849	79.775314	11.365152	55.265511	11.365152	86.997734	101.10675	79.540146	0	31.732224	0.42857143	0.42857143	0.75	0.75	0.002	3.7504435	-37620.883	-51667.707	-202740.56	-236947.09	62.247051	-72.882149	-10.05942	-10.89008	10.05942	10.89008	-0.74511999	-1.69427	1078.6625	1226.1533	174.23009	169.74501	923.57751	1056.4083	1059.5173	1226.1533	903.41425	351.8157	141.15398	874.33759	34.094257	0	165.9086	159.31546	165.9086	159.31546	4	4	0	0	2.6279612	2.708683	2	1	0.16666667	0	2.1436	1.293	0	0	33.57106	14.83108	0	0	0	76.320236	0	27.047791	0	0	0	0	145.80132	70.572739	0	0	0	2.7567475	4.7467999	4.0055699	0	30.947832	33.57106	0	0	76.320236	0	3.185575	6.37115	2.7567475	139.43016	70.572739	0	7.7454643	0	0	2.4158883	2.3501408	1.461054	1.33769	0.51345599	0	25.780001	83.120003	0.68129086	0.65002245	4.7004399	4.5849624	2.5500309	2.6133058	6.8458409	6.8320513	165.9086	159.31546	225.69269	186.90221	162.75	137.5	182.66962	162.22215	11.365152	0	0	0	148.84908	76.170105	0	48.639549	11.365152	27.133842	0.19694869	2.8021433	0.27579504	0.17614825	2.9714127	3.0802639	2.3835268	2.7987235	0.9470554	2.2440007	0.38167959	0.69288176	0.20736325	0.25789443	0.068712585	0.047577064	4.79E-05	0.005552572	0	0	557.875	448.5	325.5	259.125	239.25	182.75	207.25	138	184.625	103.375	166.75	81.375	114	62.375	51.125	46.625	6.9462218	0.5	0.5	0.5	6.7082038	1	0.5	1	0.5	1.118034	0.70710677	0.5	-2.1682723	-2.3162749	-2.1621931	-2.3135495	-2.1616476	-2.3052547	-5.0188084	-5.3163619	-4.9200706	-5.2465367	-4.888772	-5.1376472	1.158955	1.1819232	246.25	232.875	269.375	346.875	147.5	270.875	52.125	72.125	21.875	22.5	5.625	3.375	0.125	0.625	0	0	0.091431558	0.12859097	0.027141133	0.025362318	0.008605279	0.52892375	0.049545467	0.50073993	0.062032763	0.42470616	0.080346845	0.30174422	0.098848365	0.28244919	0.090419061	0.24912761	0.12506706	0.41721895	0.053469729	0.64258498	0.009347295	0.1815457	0.024161747	0.15522556	0.020173574	0.24244481	0.14831692	1.3889649	0.16631973	2.397295	1.2215909	4.231811	6.6139822	6.3769078	0	0	1.3267037	1.2547381	309.88455	293.98566	411.125	368.875	812.125	843.625	424.25	569.875	152	295.5	52.125	76	21.875	23.5	5.625	3.5	0.125	0.625	0	0	565.875	610.75	154.875	223	4.5	24.625	0	3.875	0	1	0	0.125	0	0	156.188	167.12	198	206	14	15	58	56
"4,4'-bipyridine"	2-hydroxybenzoic acid	Yes	OP	c1(-c2ccncc2)ccncc1	O=C(O)c1c(O)cccc1	0.001	2.2092648	-41582.195	-44749.195	-209023.16	-188477.86	68.084457	-113.93039	-10.07994	-9.4849396	10.07994	9.4849396	-0.59881002	-0.57546002	25.134344	18.726757	351.04904	297.78552	351.04904	297.78552	1	1	1	1	0	0	0	0	2	3	12	6	20	16	0	3	2	6	12	10	10	6	27.21928	24.083853	1.3609641	1.5052408	10	7	0	0	0	8	6	0	2	0	0	3	0	0	0	1.829927	2.4522195	-2.2026258	-2.1709793	-0.62265533	-0.62934113	0.7213912	0.68945879	2.1673689	2.1936312	-2.0326467	-2.1012006	-0.53807992	-0.55085629	0.80591482	0.7430222	2.3599093	2.3323722	-1.8658352	-1.8643987	-0.49986199	-0.4516463	0.85431087	0.82462782	2.5094316	2.4917603	11.385656	7.517242	1	1	0.07692308	0.1	12	6	21	16	0	1	13	10	1	1	1	1	0.07692308	0.1	9	9	0	0	8.2257681	7.5604777	6.5132294	5.1120768	5.6188021	3.809401	6.8115549	4.5604777	5.9663267	4.7152143	3.7708294	2.728688	2.7380338	2.0773504	3.9663265	2.9831634	0	0	0	0	0.9596805	1.1161374	0.69203836	0.80527097	7	5	10.90208	9.8512259	3.0325942	5.6355033	-9.5322781	-14.146286	-1.5757165	-8.6827421	6.11E-05	9.16E-07	0	0	1.57E+08	2.94E+10	-0.95088822	-2.8619123	1.57E+08	2.94E+10	-13.650018	-11.879991	7.4492712	3.4456532	5.6036644	17.286829	1.9958699	9.4528112	7.9565611	5.4635439	-0.75213075	-0.75821775	-0.35712081	-0.48944166	0.09636227	0.15040919	2.1152592	1.9886007	-0.72525668	-0.85426527	-0.26386139	-0.35058248	0.16445385	0.1821873	2.2759559	2.1185956	-0.40572703	-0.42783704	-0.21605732	-0.23844305	0.19305076	0.25775439	2.4297993	2.2727766	0.045170281	0.017509794	4.1471233	3.0430934	3.3805799	6.6146646	3.3805799	1.6588919	2.0066223	0.64015943	2.033978	0.90837193	-2.5772731	-1.2585945	0	0	6.3168888	4.4170513	4.8670769	3.6347482	0.062249959	-1.0069259	14	4.9767804	8.1810503	14	1.2635957	1.1925596	0.038180292	2.792654	8.5917158	8.1000004	4.296875	3.4082839	2.25	1.9911112	5.3706241	5.5951948	2.5553384	2.2441437	1.2859687	1.2599444	1.1436468	1.2556422	2	3	0	2	0	0	1.402	1.273	-1.29498	-0.99233001	0.18914808	1.5429585	-41616.898	-44891.316	-208141.09	-187387.88	62.065578	-114.00329	-9.84128	-9.2571297	9.84128	9.2571297	-0.48436999	-0.34658	4.9122615	3.5745182	0	0.16444288	0.34659702	0.87169641	0.69053531	12	6	2	1	1	1	0	0	0.69979686	1.1435173	-0.69979686	-1.1435173	0.11853687	0.25686762	0.37613976	0.31399009	66.983665	0	34.123089	27.728603	0	0	0	0	0	20.648346	0	14.708499	0	0	53.436695	24.509808	0	24.509808	0	0	0	0	0	11.365152	13.566921	0	15.535081	0.93149751	0.54351544	0.39058763	0.55324155	0.068502493	0.20609452	0.068502493	0.45648456	0.60941237	0.44675845	0	0.25039005	154.54344	76.748222	64.801849	78.12162	11.365152	29.102001	11.365152	64.458847	101.10675	63.085449	0	35.356846	0.42857143	0.40000001	0.75	0.66666669	0.002	2.0402913	-37620.883	-41581.129	-202740.56	-184630.39	62.247051	-112.35474	-10.05942	-9.3831501	10.05942	9.3831501	-0.74511999	-0.57612002	1078.6625	630.51788	174.23009	214.55222	923.57751	427.45859	1059.5173	619.02496	903.41425	249.78767	141.15398	367.12866	34.094257	13.601581	165.9086	141.20706	165.9086	141.20706	4	3	0	0	2.6279612	2.1365707	2	1	0.16666667	0.69999999	2.1436	1.0904	0	25.385227	33.57106	7.7454643	0	0	0	25.385227	0	27.047791	0	0	0	0	145.80132	70.572739	0	0	0	5.2434282	4.7467999	3.5066099	0	23.862217	33.57106	25.385227	0	25.385227	0	8.4290028	6.37115	0	139.43016	70.572739	0	7.7454643	0	0	2.4158883	1.9955703	1.461054	1.4570894	0.51345599	0.264063	25.780001	57.529999	0.68129086	0.72192812	4.7004399	4.321928	2.5500309	2.1508632	6.8458409	6.3392239	165.9086	141.20706	225.69269	171.52238	162.75	123.75	182.66962	146.84282	11.365152	0	0	0	148.84908	73.901039	0	14.708499	11.365152	40.700764	0.19694869	4.1316624	0.27579504	0.12891091	2.9714127	3.0399685	2.3835268	2.3863378	0.9470554	1.3811328	0.38167959	0.76460892	0.20736325	0.37496516	0.068712585	0.10444269	4.79E-05	0.003713427	0	0	557.875	369.625	325.5	202.75	239.25	151.75	207.25	131.625	184.625	114	166.75	93.375	114	50.625	51.125	21	6.9462218	0.5	0.5	0.5	6.7082038	0.70710677	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.1682723	-2.1349969	-2.1621931	-2.1030979	-2.1616476	-2.0548558	-5.0188084	-5.5056005	-4.9200706	-5.1245027	-4.888772	-5.0873437	1.158955	1.1524351	246.25	216.375	269.375	266	147.5	181.875	52.125	79.125	21.875	29	5.625	7.75	0.125	0.375	0	0	0.091431558	0.19686985	0.027141133	0.05887939	0.008605279	1.4700758	0.049545467	1.4189216	0.062032763	1.5765135	0.080346845	1.8721858	0.098848365	2.0826175	0.090419061	1.9935706	0.12506706	1.0258491	0.053469729	0.1923407	0.009347295	0.5624491	0.024161747	1.5517383	0.020173574	2.2290576	0.14831692	2.5174792	0.16631973	2.5570891	1.2215909	3.3663187	6.6139822	4.9499621	0	0	1.3267037	1.2391664	309.88455	265.80368	411.125	329.375	812.125	701.75	424.25	412.75	152	210.5	52.125	85.375	21.875	29.875	5.625	7.75	0.125	0.375	0	0	565.875	485.375	154.875	146.75	4.5	28.625	0	6.25	0	0.875	0	0	0	0	156.188	138.12199	198	114	14	12	58	46
"4,4'-bipyridine"	3-hydroxybenzoic acid	Yes	OP	c1(-c2ccncc2)ccncc1	O=C(O)c1cc(O)ccc1	0.001	2.8390241	-41582.195	-44746.445	-209023.16	-185038.89	68.084457	-111.17833	-10.07994	-9.5076303	10.07994	9.5076303	-0.59881002	-0.58082002	25.134344	18.726757	351.04904	299.6662	351.04904	299.6662	1	1	1	1	0	0	0	0	2	3	12	6	20	16	0	3	2	6	12	10	10	6	27.21928	24.083853	1.3609641	1.5052408	10	7	0	0	0	8	6	0	2	0	0	3	0	0	0	1.829927	2.3725212	-2.2026258	-2.1706212	-0.62265533	-0.63017851	0.7213912	0.6902262	2.1673689	2.1850998	-2.0326467	-2.1028779	-0.53807992	-0.55156702	0.80591482	0.75999343	2.3599093	2.3307672	-1.8658352	-1.8625317	-0.49986199	-0.46554083	0.85431087	0.82842892	2.5094316	2.4875474	11.385656	7.517242	1	1	0.07692308	0.1	12	6	21	16	0	1	13	10	1	1	1	1	0.07692308	0.1	9	9	0	0	8.2257681	7.5604777	6.5132294	5.1120768	5.6188021	3.809401	6.8115549	4.5604777	5.9663267	4.6983771	3.7708294	2.7227049	2.7380338	2.0713673	3.9663265	2.9663265	0	0	0	0	0.9596805	1.0994786	0.69203836	0.80527097	7	5	10.90208	2.8016026	3.0325942	5.4474435	-9.5322781	-19.48101	-1.5757165	-14.115073	6.11E-05	5.48E-15	0	0	1.57E+08	9.16E+09	-0.95088822	-3.4495621	1.57E+08	9.16E+09	-13.650018	-14.33236	7.4492712	3.3937416	5.6036644	11.861645	1.9958699	8.075491	7.9565611	5.3659377	-0.75213075	-0.76410663	-0.35712081	-0.49608746	0.09636227	0.1732516	2.1152592	1.9832846	-0.72525668	-0.85417759	-0.26386139	-0.40398043	0.16445385	0.19417298	2.2759559	2.1149628	-0.40572703	-0.4296048	-0.21605732	-0.24104726	0.19305076	0.27034467	2.4297993	2.269201	0.045170281	0	4.1471233	3.1215293	3.3805799	6.6013584	3.3805799	1.8601425	2.0066223	0.6070686	2.033978	0.87450016	-2.5772731	-1.2297851	0	0	6.3168888	4.4001555	4.8670769	3.6324797	0.062249959	-0.99912733	14	4.6395445	8.1810503	14	1.2635957	1.0527486	0.038180292	3.2449009	8.5917158	8.1000004	4.296875	3.4082839	2.25	2.2857144	5.3706241	5.5951948	2.5553384	2.2441437	1.2859687	1.4463648	1.1436468	1.2556422	2	3	0	2	0	0	1.402	1.312	-1.29498	-0.99233001	0.18914808	2.723069	-41616.898	-44890.02	-208141.09	-184430.08	62.065578	-112.70806	-9.84128	-9.2323599	9.84128	9.2323599	-0.48436999	-0.60861999	4.9122615	3.5707798	0	0.16444288	0.26277322	0.87169641	0.73722678	12	6	2	1	1	1	0	0	0.69979686	1.1050156	-0.69979686	-1.1050156	0.11853687	0.26363117	0.37613976	0.32561678	66.983665	2.2085397	34.123089	25.520063	0	0	0	0	0	20.648346	0	14.708499	0	0	53.436695	36.764713	0	12.254904	0	0	0	0	0	11.365152	13.566921	0	15.535081	0.93149751	0.54351544	0.39058763	0.55324155	0.068502493	0.20609452	0.068502493	0.45648456	0.60941237	0.44675845	0	0.25039005	154.54344	76.748222	64.801849	78.12162	11.365152	29.102001	11.365152	64.458847	101.10675	63.085449	0	35.356846	0.42857143	0.40000001	0.75	0.66666669	0.002	2.7731206	-37620.883	-41579.406	-202740.56	-180683.84	62.247051	-110.63077	-10.05942	-9.5241804	10.05942	9.5241804	-0.74511999	-0.59915	1078.6625	723.80609	174.23009	190.19685	923.57751	533.60925	1059.5173	723.80609	903.41425	208.28195	141.15398	515.52417	34.094257	0	165.9086	141.20706	165.9086	141.20706	4	3	0	0	2.6279612	2.2891786	2	1	0.16666667	0	2.1436	1.0904	0	25.385227	33.57106	7.7454643	0	0	0	25.385227	0	27.047791	0	0	0	0	145.80132	70.572739	0	0	0	5.2434282	4.7467999	3.5066099	0	23.862217	33.57106	25.385227	0	25.385227	0	8.4290028	6.37115	0	139.43016	70.572739	0	7.7454643	0	0	2.4158883	2.1080084	1.461054	1.4566977	0.51345599	0	25.780001	57.529999	0.68129086	0.72192812	4.7004399	4.321928	2.5500309	2.2245147	6.8458409	6.3255587	165.9086	141.20706	225.69269	171.52238	162.75	125.625	182.66962	149.19888	11.365152	0	0	0	148.84908	73.901039	0	14.708499	11.365152	40.700764	0.19694869	3.5663154	0.27579504	0.13785452	2.9714127	3.062412	2.3835268	2.5383334	0.9470554	1.494061	0.38167959	0.70181119	0.20736325	0.34213299	0.068712585	0.10855518	4.79E-05	0.005017896	0	0	557.875	377.75	325.5	215	239.25	155	207.25	130.5	184.625	110.5	166.75	90.875	114	56.125	51.125	29.125	6.9462218	0.5	0.5	6.5	6.7082038	6.5192022	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.1682723	-2.0596762	-2.1621931	-2.0423212	-2.1616476	-2.0259612	-5.0188084	-5.46488	-4.9200706	-5.2530823	-4.888772	-5.2429376	1.158955	1.1661102	246.25	213	269.375	269.25	147.5	182.5	52.125	68.875	21.875	28	5.625	7.875	0.125	0.5	0	0	0.091431558	0.1967742	0.027141133	0.062260535	0.008605279	1.049677	0.049545467	0.97983366	0.062032763	1.0842074	0.080346845	1.2758275	0.098848365	1.4623747	0.090419061	1.4710184	0.12506706	0.8534463	0.053469729	0.56801653	0.009347295	0.44627661	0.024161747	1.108584	0.020173574	1.7599983	0.14831692	2.2664952	0.16631973	2.4883437	1.2215909	3.1609869	6.6139822	5.3158832	0	0	1.3267037	1.2267995	309.88455	269.90964	411.125	331.125	812.125	721.125	424.25	435.125	152	210.125	52.125	76.5	21.875	30.5	5.625	8.125	0.125	0.5	0	0	565.875	508.125	154.875	165.875	4.5	27.625	0	7.625	0	2.5	0	0.25	0	0	156.188	138.12199	198	117	14	11	58	46
"4,4'-bipyridine"	4-hydroxybenzoic acid	Yes	OP	c1(-c2ccncc2)ccncc1	O=C(O)c1ccc(O)cc1	0.001	1.9462641	-41582.195	-44748.18	-209023.16	-184306.38	68.084457	-112.91412	-10.07994	-9.60781	10.07994	9.60781	-0.59881002	-0.48146999	25.134344	18.726757	351.04904	301.81879	351.04904	301.81879	1	1	1	1	0	0	0	0	2	3	12	6	20	16	0	3	2	6	12	10	10	6	27.21928	24.083853	1.3609641	1.5052408	10	7	0	0	0	8	6	0	2	0	0	3	0	0	0	1.829927	2.3101141	-2.2026258	-2.1704814	-0.62265533	-0.64125836	0.7213912	0.70453465	2.1673689	2.1825616	-2.0326467	-2.103312	-0.53807992	-0.53807992	0.80591482	0.80591482	2.3599093	2.3302937	-1.8658352	-1.8619499	-0.49986199	-0.49986199	0.85431087	0.85431087	2.5094316	2.4863067	11.385656	7.517242	1	1	0.07692308	0.1	12	6	21	16	0	1	13	10	1	1	1	1	0.07692308	0.1	9	9	0	0	8.2257681	7.5604777	6.5132294	5.1120768	5.6188021	3.809401	6.8115549	4.5604777	5.9663267	4.6983771	3.7708294	2.7227049	2.7380338	2.0713673	3.9663265	2.9663265	0	0	0	0	0.9596805	1.0983857	0.69203836	0.80527097	7	6	10.90208	6.2560349	3.0325942	5.5695858	-9.5322781	-16.003515	-1.5757165	-10.624135	6.11E-05	7.13E-14	0	0	1.57E+08	1.45E+09	-0.95088822	-2.6427453	1.57E+08	1.45E+09	-13.650018	-14.307468	7.4492712	3.3848412	5.6036644	11.998507	1.9958699	7.9257431	7.9565611	5.3793807	-0.75213075	-0.76520085	-0.35712081	-0.49077448	0.09636227	0.15806064	2.1152592	1.9810377	-0.72525668	-0.85407144	-0.26386139	-0.3547875	0.16445385	0.16445385	2.2759559	2.1131144	-0.40572703	-0.4296844	-0.21605732	-0.23703328	0.19305076	0.25962123	2.4297993	2.2674515	0.045170281	0	4.1471233	3.1222901	3.3805799	6.7117357	3.3805799	1.9519131	2.0066223	0.58162862	2.033978	0.85147381	-2.5772731	-1.2127537	0	0	6.3168888	4.4138756	4.8670769	3.6343219	0.062249959	-0.99062496	14	5.2714386	8.1810503	14	1.2635957	1.1828648	0.038180292	2.3891377	8.5917158	8.1000004	4.296875	3.4082839	2.25	2.2857144	5.3706241	5.5951948	2.5553384	2.2441437	1.2859687	1.4463648	1.1436468	1.2556422	2	3	0	2	0	0	1.402	1.275	-1.29498	-0.99233001	0.18914808	1.9109356	-41616.898	-44891.781	-208141.09	-183665.55	62.065578	-114.46594	-9.84128	-9.3487902	9.84128	9.3487902	-0.48436999	-0.53271002	4.9122615	3.5707798	0	0.16444288	0.17094104	0.87169641	0.82905895	12	6	2	1	1	1	0	0	0.69979686	1.1020565	-0.69979686	-1.1020565	0.11853687	0.26426756	0.37613976	0.32650965	66.983665	2.2085397	34.123089	25.520063	0	0	0	0	0	20.648346	0	14.708499	0	0	53.436695	49.019615	0	0	0	0	0	0	0	11.365152	13.566921	0	15.535081	0.93149751	0.54351544	0.39058763	0.55324155	0.068502493	0.20609452	0.068502493	0.45648456	0.60941237	0.44675845	0	0.25039005	154.54344	76.748222	64.801849	78.12162	11.365152	29.102001	11.365152	64.458847	101.10675	63.085449	0	35.356846	0.42857143	0.5	0.75	1	0.002	1.9509354	-37620.883	-41580.711	-202740.56	-179973.73	62.247051	-111.9367	-10.05942	-9.5935497	10.05942	9.5935497	-0.74511999	-0.49816	1078.6625	772.58942	174.23009	132.06725	923.57751	640.52216	1059.5173	772.58942	903.41425	231.91406	141.15398	540.67535	34.094257	0	165.9086	141.20706	165.9086	141.20706	4	3	0	0	2.6279612	2.3650644	2	1	0.16666667	0.69999999	2.1436	1.0904	0	25.385227	33.57106	7.7454643	0	0	0	25.385227	0	27.047791	0	0	0	0	145.80132	70.572739	0	0	0	5.2434282	4.7467999	3.5066099	0	23.862217	33.57106	25.385227	0	25.385227	0	8.4290028	6.37115	0	139.43016	70.572739	0	7.7454643	0	0	2.4158883	2.2261798	1.461054	1.3198532	0.51345599	0	25.780001	57.529999	0.68129086	0.72192812	4.7004399	4.321928	2.5500309	2.3442218	6.8458409	6.3056221	165.9086	141.20706	225.69269	171.52238	162.75	125.75	182.66962	149.03252	11.365152	0	0	0	148.84908	73.901039	0	14.708499	11.365152	40.700764	0.19694869	2.4117165	0.27579504	0.15394704	2.9714127	3.1048694	2.3835268	2.7387249	0.9470554	1.6164911	0.38167959	0.68607146	0.20736325	0.28325644	0.068712585	0.068641849	4.79E-05	0.004217042	0	0	557.875	368.75	325.5	213.5	239.25	153.625	207.25	125.25	184.625	101.625	166.75	81.25	114	55.25	51.125	31	6.9462218	0.5	0.5	6.5	6.7082038	6.5192022	0.5	1.118034	0.5	1	0.70710677	0.5	-2.1682723	-2.0457997	-2.1621931	-2.0325243	-2.1616476	-2.0230308	-5.0188084	-5.2618818	-4.9200706	-5.1788659	-4.888772	-5.0612154	1.158955	1.1655921	246.25	221.625	269.375	297.75	147.5	186	52.125	62.625	21.875	23	5.625	5.125	0.125	0.5	0	0	0.091431558	0.15947925	0.027141133	0.041916169	0.008605279	0.52295333	0.049545467	0.56555277	0.062032763	0.60903949	0.080346845	0.61203992	0.098848365	0.68574673	0.090419061	0.67236489	0.12506706	0.55517715	0.053469729	0.67586619	0.009347295	0.17141619	0.024161747	0.43332669	0.020173574	0.93094522	0.14831692	1.3895357	0.16631973	1.8079216	1.2215909	2.7622209	6.6139822	5.6503105	0	0	1.3267037	1.2242482	309.88455	268.43005	411.125	328.625	812.125	732.625	424.25	462.625	152	214.125	52.125	70	21.875	24.5	5.625	5.25	0.125	0.5	0	0	565.875	511	154.875	164.875	4.5	28.125	0	7.375	0	1.5	0	0.125	0	0	156.188	138.12199	198	120	14	11	58	46
"4,4'-bipyridine"	2-fluorobenzoic acid	Yes	OP	c1(-c2ccncc2)ccncc1	Fc1c(C(=O)O)cccc1	0.001	3.5717735	-41582.195	-48221.813	-209023.16	-191094.77	68.084457	-109.65884	-10.07994	-9.9384804	10.07994	9.9384804	-0.59881002	-0.72428	25.134344	17.814964	351.04904	292.99442	351.04904	292.99442	1	1	1	1	0	0	0	0	2	2	12	6	20	15	0	2	2	4	12	10	10	7	27.21928	25.342234	1.3609641	1.6894822	10	7	0	0	1	8	5	0	2	0	0	2	0	0	0	1.829927	2.4522195	-2.2026258	-2.1363075	-0.62265533	-0.64855653	0.7213912	0.67737442	2.1673689	2.1923816	-2.0326467	-2.115344	-0.53807992	-0.52190381	0.80591482	0.78134865	2.3599093	2.2570982	-1.8658352	-1.8477132	-0.49986199	-0.46572989	0.85431087	0.83215553	2.5094316	2.4719689	11.385656	7.6270351	1	1	0.07692308	0.1	12	6	21	15	0	1	13	10	1	1	1	1	0.07692308	0.1	9	8	0	0	8.2257681	7.5604777	6.5132294	5.0428276	5.6188021	3.809401	6.8115549	4.5604777	5.9663267	4.7152143	3.7708294	2.6940634	2.7380338	2.0773504	3.9663265	2.9831634	0	0	0	0	0.9596805	1.1449479	0.69203836	0.84333068	7	5	10.90208	9.7888842	3.0325942	5.6225281	-9.5322781	-13.546141	-1.5757165	-5.9350109	6.11E-05	0.000302362	0	0	1.57E+08	1.16E+12	-0.95088822	-2.1986952	1.57E+08	1.16E+12	-13.650018	-9.9654894	7.4492712	3.0358975	5.6036644	13.035922	1.9958699	7.0651665	7.9565611	7.6111298	-0.75213075	-0.73418385	-0.35712081	-0.45513391	0.09636227	0.098670796	2.1152592	1.9634243	-0.72525668	-0.85425341	-0.26386139	-0.30614787	0.16445385	0.22882183	2.2759559	2.0450544	-0.40572703	-0.40479973	-0.21605732	-0.22427261	0.19305076	0.21918669	2.4297993	2.2342744	0.045170281	4.38E-08	4.1471233	2.5859711	3.3805799	4.9909692	3.3805799	2.0728431	2.0066223	1.258094	2.033978	1.5438982	-2.5772731	-1.7199037	0	0	6.3168888	4.3627906	4.8670769	3.4875305	0.062249959	-0.99850035	14	4.1766448	8.1810503	14	1.2635957	1.0113137	0.038180292	3.8765707	8.5917158	8.1000004	4.296875	3.4082839	2.25	1.9911112	5.3706241	5.4760385	2.5553384	2.1897676	1.2859687	1.2263077	1.1436468	1.1991251	2	2	0	1	0	0	1.402	1.734	-1.29498	-1.64926	0.18914808	3.7041655	-41616.898	-48182.938	-208141.09	-190225.47	62.065578	-110.5838	-9.84128	-9.8157701	9.84128	9.8157701	-0.48436999	-0.76341999	4.9122615	3.5022712	0	0.16444288	0.35098252	0.87169641	0.64901757	12	6	2	1	1	1	0	0	0.69979686	0.98304206	-0.69979686	-0.98304206	0.11853687	0.29909348	0.37613976	0.33306968	66.983665	0	34.123089	19.270084	0	9.0208454	0	0	0	10.324173	0	14.708499	0	0	53.436695	24.509808	0	24.509808	0	0	0	0	11.908636	11.365152	13.566921	0	7.7675405	0.93149751	0.5701943	0.39058763	0.60671842	0.068502493	0.24518032	0.068502493	0.4298057	0.60941237	0.39328158	0	0.18462536	154.54344	77.310547	64.801849	82.262711	11.365152	33.243095	11.365152	58.275768	101.10675	53.323601	0	25.032671	0.42857143	0.40000001	0.75	0.66666669	0.002	3.5102615	-37620.883	-44598.461	-202740.56	-184929.5	62.247051	-106.93041	-10.05942	-10.14955	10.05942	10.14955	-0.74511999	-0.79751003	1078.6625	639.79236	174.23009	224.55592	923.57751	415.23648	1059.5173	639.79236	903.41425	248.80649	141.15398	388.52008	34.094257	2.4658139	165.9086	135.58632	165.9086	135.58632	4	3	0	0	2.6279612	2.1368809	2	1	0.16666667	0.69999999	2.1436	1.5239	0	0	33.57106	7.7454643	0	9.1210184	0	25.385227	0	27.047791	0	0	0	0	145.80132	70.572739	0	0	0	14.960114	4.7467999	3.3359301	0	23.862217	33.57106	14.960114	0	34.506245	0	3.185575	6.37115	0	139.43016	70.572739	0	7.7454643	0	0	2.4158883	2.0368905	1.461054	1.3882616	0.51345599	0.000426387	25.780001	37.299999	0.68129086	0.72192812	4.7004399	4.321928	2.5500309	2.1508632	6.8458409	6.3392239	165.9086	135.58632	225.69269	166.14241	162.75	122.375	182.66962	145.16074	11.365152	0	0	0	148.84908	86.372002	0	14.708499	11.365152	27.133842	0.19694869	5.1482549	0.27579504	0.18801424	2.9714127	3.005841	2.3835268	2.3081424	0.9470554	1.4474674	0.38167959	0.71343935	0.20736325	0.24446034	0.068712585	0.061988842	4.79E-05	0.00883751	0	0	557.875	364.125	325.5	197.875	239.25	147.5	207.25	127.75	184.625	110.625	166.75	87.5	114	43.875	51.125	21.75	6.9462218	0.5	0.5	6.5192022	6.7082038	6.5383482	0.5	1.118034	0.5	0.70710677	0.70710677	0.5	-2.1682723	-2.025424	-2.1621931	-2.0213542	-2.1616476	-2.0208437	-5.0188084	-5.3025527	-4.9200706	-5.250453	-4.888772	-5.1961884	1.158955	1.1511935	246.25	192.75	269.375	256.875	147.5	178.25	52.125	66	21.875	19.5	5.625	4.625	0.125	0.75	0	0	0.091431558	0.13559322	0.027141133	0.036203522	0.008605279	1.5293995	0.049545467	1.4493333	0.062032763	1.6374543	0.080346845	1.9597934	0.098848365	2.1422534	0.090419061	2.0369756	0.12506706	0.94104624	0.053469729	0.77318722	0.009347295	0.54732639	0.024161747	1.6216826	0.020173574	2.2356074	0.14831692	2.8066139	0.16631973	3.5671251	1.2215909	4.6777091	6.6139822	5.0500412	0	0	1.3267037	1.2318112	309.88455	261.80963	411.125	322.5	812.125	662.25	424.25	380.875	152	194.125	52.125	69.625	21.875	20	5.625	4.625	0.125	0.75	0	0	565.875	469.5	154.875	124	4.5	15.875	0	3.625	0	0.5	0	0	0	0	156.188	140.11299	198	114	14	12	58	46
"4,4'-bipyridine"	3-fluorobenzoic acid	No	OP	c1(-c2ccncc2)ccncc1	Fc1cc(C(=O)O)ccc1	0.001	2.7588096	-41582.195	-48224.105	-209023.16	-187610.88	68.084457	-111.95262	-10.07994	-9.9506302	10.07994	9.9506302	-0.59881002	-0.75435001	25.134344	17.814964	351.04904	296.91403	351.04904	296.91403	1	1	1	1	0	0	0	0	2	2	12	6	20	15	0	2	2	4	12	10	10	7	27.21928	25.342234	1.3609641	1.6894822	10	7	0	0	1	8	5	0	2	0	0	2	0	0	0	1.829927	2.3725212	-2.2026258	-2.1381588	-0.62265533	-0.65131921	0.7213912	0.67745996	2.1673689	2.1840715	-2.0326467	-2.1111095	-0.53807992	-0.52545899	0.80591482	0.79445976	2.3599093	2.2575018	-1.8658352	-1.8475949	-0.49986199	-0.4656294	0.85431087	0.83216125	2.5094316	2.4722297	11.385656	7.6270351	1	1	0.07692308	0.1	12	6	21	15	0	1	13	10	1	1	1	1	0.07692308	0.1	9	8	0	0	8.2257681	7.5604777	6.5132294	5.0428276	5.6188021	3.809401	6.8115549	4.5604777	5.9663267	4.6983771	3.7708294	2.6880803	2.7380338	2.0713673	3.9663265	2.9663265	0	0	0	0	0.9596805	1.1472917	0.69203836	0.84333068	7	5	10.90208	7.71557	3.0325942	5.5147858	-9.5322781	-14.059291	-1.5757165	-8.6335773	6.11E-05	0.000625788	0	0	1.57E+08	7.35E+09	-0.95088822	-2.6109505	1.57E+08	7.35E+09	-13.650018	-8.1731081	7.4492712	2.8957577	5.6036644	10.782965	1.9958699	7.9379778	7.9565611	5.4257135	-0.75213075	-0.72163403	-0.35712081	-0.46268457	0.09636227	0.10673767	2.1152592	1.9602948	-0.72525668	-0.85412097	-0.26386139	-0.30538699	0.16445385	0.24338162	2.2759559	2.0452645	-0.40572703	-0.40541816	-0.21605732	-0.22428694	0.19305076	0.21918418	2.4297993	2.2343802	0.045170281	1.13E-07	4.1471233	2.6463332	3.3805799	5.2190413	3.3805799	2.3515117	2.0066223	1.1821883	2.033978	1.4543204	-2.5772731	-1.6537409	0	0	6.3168888	4.3519249	4.8670769	3.4860716	0.062249959	-0.99716264	14	4.4541459	8.1810503	14	1.2635957	1.0196649	0.038180292	3.4964387	8.5917158	8.1000004	4.296875	3.4082839	2.25	2.2857144	5.3706241	5.4760385	2.5553384	2.1897676	1.2859687	1.4077512	1.1436468	1.1991251	2	2	0	1	0	0	1.402	1.773	-1.29498	-1.64926	0.18914808	2.5570166	-41616.898	-48185.258	-208141.09	-186910.69	62.065578	-112.90647	-9.84128	-9.8275404	9.84128	9.8275404	-0.48436999	-0.65065002	4.9122615	3.4985328	0	0.16444288	0.25354403	0.87169641	0.74645615	12	6	2	1	1	1	0	0	0.69979686	0.93940121	-0.69979686	-0.93940121	0.11853687	0.31011641	0.37613976	0.34861428	66.983665	2.2085397	34.123089	17.061544	0	9.0208454	0	0	0	10.324173	0	14.708499	0	0	53.436695	36.764713	0	12.254904	0	0	0	0	11.908636	11.365152	13.566921	0	7.7675405	0.93149751	0.5701943	0.39058763	0.60671842	0.068502493	0.24518032	0.068502493	0.4298057	0.60941237	0.39328158	0	0.18462536	154.54344	77.310547	64.801849	82.262711	11.365152	33.243095	11.365152	58.275768	101.10675	53.323601	0	25.032671	0.42857143	0.40000001	0.75	0.66666669	0.002	2.734513	-37620.883	-44600.344	-202740.56	-181687.03	62.247051	-108.81251	-10.05942	-10.16468	10.05942	10.16468	-0.74511999	-0.82251	1078.6625	743.23785	174.23009	188.4435	923.57751	554.79443	1059.5173	743.23779	903.41425	343.15234	141.15398	398.17014	34.094257	1.9153807	165.9086	135.58632	165.9086	135.58632	4	3	0	0	2.6279612	2.3031631	2	1	0.16666667	0	2.1436	1.5239	0	0	33.57106	7.7454643	0	9.1210184	0	25.385227	0	27.047791	0	0	0	0	145.80132	70.572739	0	0	0	14.960114	4.7467999	3.3359301	0	23.862217	33.57106	14.960114	0	34.506245	0	3.185575	6.37115	0	139.43016	70.572739	0	7.7454643	0	0	2.4158883	2.0484056	1.461054	1.3794743	0.51345599	0.000688231	25.780001	37.299999	0.68129086	0.72192812	4.7004399	4.321928	2.5500309	2.2245147	6.8458409	6.3255587	165.9086	135.58632	225.69269	166.14241	162.75	122.125	182.66962	146.39922	11.365152	0	0	0	148.84908	86.372002	0	14.708499	11.365152	27.133842	0.19694869	4.8538713	0.27579504	0.17197098	2.9714127	3.0586987	2.3835268	2.540555	0.9470554	1.7358768	0.38167959	0.68097872	0.20736325	0.22886795	0.068712585	0.065369934	4.79E-05	0.000932172	0	0	557.875	337.125	325.5	185	239.25	133.125	207.25	111.875	184.625	92	166.75	73.5	114	41.125	51.125	23.625	6.9462218	0.5	0.5	6.5	6.7082038	6.5192022	0.5	0.5	0.5	1	0.70710677	1.118034	-2.1682723	-2.0117712	-2.1621931	-2.0055261	-2.1616476	-2.0019245	-5.0188084	-5.2233052	-4.9200706	-4.9830217	-4.888772	-4.9325185	1.158955	1.1562792	246.25	221.625	269.375	309.375	147.5	207.75	52.125	63.625	21.875	17.75	5.625	5.125	0.125	0.125	0	0	0.091431558	0.14178404	0.027141133	0.046927374	0.008605279	1.2022094	0.049545467	1.1247599	0.062032763	1.3050123	0.080346845	1.5460664	0.098848365	1.6596867	0.090419061	1.5717483	0.12506706	0.84843987	0.053469729	0.82332677	0.009347295	0.56060904	0.024161747	1.1239061	0.020173574	1.5259557	0.14831692	2.6362422	0.16631973	4.0091686	1.2215909	4.8239865	6.6139822	5.6107435	0	0	1.3267037	1.2286075	309.88455	263.91666	411.125	324.25	812.125	693	424.25	436.25	152	221.625	52.125	67.625	21.875	18.875	5.625	5.25	0.125	0.125	0	0	565.875	471.375	154.875	126.875	4.5	13.875	0	4	0	1.125	0	0.125	0	0	156.188	140.11299	198	117	14	11	58	46
"4,4'-bipyridine"	4-fluorobenzoic acid	No	OP	c1(-c2ccncc2)ccncc1	Fc1ccc(C(=O)O)cc1	0.001	1.2798125	-41582.195	-48225.148	-209023.16	-186939	68.084457	-112.99735	-10.07994	-10.03742	10.07994	10.03742	-0.59881002	-0.77661997	25.134344	17.814964	351.04904	296.60992	351.04904	296.60992	1	1	1	1	0	0	0	0	2	2	12	6	20	15	0	2	2	4	12	10	10	7	27.21928	25.342234	1.3609641	1.6894822	10	7	0	0	1	8	5	0	2	0	0	2	0	0	0	1.829927	2.3101141	-2.2026258	-2.1387479	-0.62265533	-0.64731956	0.7213912	0.68122798	2.1673689	2.1815917	-2.0326467	-2.1100173	-0.53807992	-0.53844631	0.80591482	0.8084963	2.3599093	2.2576365	-1.8658352	-1.8475577	-0.49986199	-0.46555173	0.85431087	0.83218861	2.5094316	2.472306	11.385656	7.6270351	1	1	0.07692308	0.1	12	6	21	15	0	1	13	10	1	1	1	1	0.07692308	0.1	9	8	0	0	8.2257681	7.5604777	6.5132294	5.0428276	5.6188021	3.809401	6.8115549	4.5604777	5.9663267	4.6983771	3.7708294	2.6880803	2.7380338	2.0713673	3.9663265	2.9663265	0	0	0	0	0.9596805	1.154381	0.69203836	0.84333068	7	6	10.90208	13.501907	3.0325942	5.5992026	-9.5322781	-8.1875992	-1.5757165	-2.7631946	6.11E-05	7.51E-05	0	0	1.57E+08	1.95E+10	-0.95088822	-2.413111	1.57E+08	1.95E+10	-13.650018	-8.1007566	7.4492712	2.9608829	5.6036644	10.824347	1.9958699	7.7049408	7.9565611	5.4244051	-0.75213075	-0.70597446	-0.35712081	-0.44709918	0.09636227	0.11224816	2.1152592	1.959313	-0.72525668	-0.85415035	-0.26386139	-0.31214628	0.16445385	0.22895479	2.2759559	2.0453751	-0.40572703	-0.40573141	-0.21605732	-0.22442247	0.19305076	0.21901943	2.4297993	2.2344239	0.045170281	1.48E-08	4.1471233	2.6693251	3.3805799	5.285675	3.3805799	2.4476423	2.0066223	1.151463	2.033978	1.4324014	-2.5772731	-1.6386769	0	0	6.3168888	4.3606024	4.8670769	3.4872365	0.062249959	-0.9959709	14	4.6069608	8.1810503	14	1.2635957	1.0265855	0.038180292	3.2873797	8.5917158	8.1000004	4.296875	3.4082839	2.25	2.2857144	5.3706241	5.4760385	2.5553384	2.1897676	1.2859687	1.4077512	1.1436468	1.1991251	2	2	0	1	0	0	1.402	1.7359999	-1.29498	-1.64926	0.18914808	1.2538329	-41616.898	-48184.191	-208141.09	-186299.98	62.065578	-111.83905	-9.84128	-9.9239998	9.84128	9.9239998	-0.48436999	-0.90851998	4.9122615	3.4985328	0	0.16444288	0.16581666	0.87169641	0.83418334	12	6	2	1	1	1	0	0	0.69979686	0.93617487	-0.69979686	-0.93617487	0.11853687	0.31109351	0.37613976	0.34981659	66.983665	2.2085397	34.123089	17.061544	0	9.0208454	0	0	0	10.324173	0	14.708499	0	0	53.436695	49.019615	0	0	0	0	0	0	11.908636	11.365152	13.566921	0	7.7675405	0.93149751	0.5701943	0.39058763	0.60671842	0.068502493	0.24518032	0.068502493	0.4298057	0.60941237	0.39328158	0	0.18462536	154.54344	77.310547	64.801849	82.262711	11.365152	33.243095	11.365152	58.275768	101.10675	53.323601	0	25.032671	0.42857143	0.5	0.75	1	0.002	1.2300187	-37620.883	-44600.992	-202740.56	-181037.22	62.247051	-109.4613	-10.05942	-10.21745	10.05942	10.21745	-0.74511999	-0.82739002	1078.6625	793.34906	174.23009	131.55049	923.57751	661.79858	1059.5173	793.34906	903.41425	654.57642	141.15398	137.09248	34.094257	1.6801511	165.9086	135.58632	165.9086	135.58632	4	3	0	0	2.6279612	2.3795397	2	1	0.16666667	0.69999999	2.1436	1.5239	0	0	33.57106	7.7454643	0	9.1210184	0	25.385227	0	27.047791	0	0	0	0	145.80132	70.572739	0	0	0	14.960114	4.7467999	3.3359301	0	23.862217	33.57106	14.960114	0	34.506245	0	3.185575	6.37115	0	139.43016	70.572739	0	7.7454643	0	0	2.4158883	2.062712	1.461054	1.3615068	0.51345599	0.000251138	25.780001	37.299999	0.68129086	0.72192812	4.7004399	4.321928	2.5500309	2.3442218	6.8458409	6.3056221	165.9086	135.58632	225.69269	166.14241	162.75	121.375	182.66962	146.41153	11.365152	0	0	0	148.84908	86.372002	0	14.708499	11.365152	27.133842	0.19694869	4.5199099	0.27579504	0.18479002	2.9714127	3.0801761	2.3835268	2.6882861	0.9470554	1.8111663	0.38167959	0.62099952	0.20736325	0.21466331	0.068712585	0.059320621	4.79E-05	0.002844139	0	0	557.875	333.5	325.5	187.875	239.25	133.125	207.25	108	184.625	86	166.75	66.25	114	42.375	51.125	23.875	6.9462218	0.5	0.5	6.5	6.7082038	6.5192022	0.5	1.118034	0.5	0.70710677	0.70710677	0.5	-2.1682723	-2.0114191	-2.1621931	-2.0016785	-2.1616476	-1.9963641	-5.0188084	-5.1852365	-4.9200706	-5.075253	-4.888772	-5.0715823	1.158955	1.1588001	246.25	226.875	269.375	324.625	147.5	209.125	52.125	54.625	21.875	15.875	5.625	4.375	0.125	0.375	0	0	0.091431558	0.12769952	0.027141133	0.041666668	0.008605279	0.1317993	0.049545467	0.10576729	0.062032763	0.16802034	0.080346845	0.12198638	0.098848365	0.1343191	0.090419061	0.21387638	0.12506706	0.53024578	0.053469729	0.9152056	0.009347295	0.52898407	0.024161747	0.60130906	0.020173574	0.93889904	0.14831692	2.8003414	0.16631973	4.4373584	1.2215909	5.1800461	6.6139822	5.7185602	0	0	1.3267037	1.2230924	309.88455	263.26709	411.125	322	812.125	701.25	424.25	453.625	152	223	52.125	58.375	21.875	17	5.625	4.5	0.125	0.375	0	0	565.875	474.375	154.875	129	4.5	13.875	0	3.75	0	1.125	0	0.125	0	0	156.188	140.11299	198	120	14	11	58	46
"4,4'-bipyridine"	2-aminobenzoic acid	Yes	OP	c1(-c2ccncc2)ccncc1	O=C(O)c1c(N)cccc1	0.001	1.8702676	-41582.195	-42454.48	-209023.16	-185919.45	68.084457	-72.664513	-10.07994	-8.6809797	10.07994	8.6809797	-0.59881002	-0.24627	25.134344	19.691551	351.04904	305.10773	351.04904	305.10773	1	1	1	1	0	0	0	0	2	2	12	6	20	17	0	3	2	5	12	10	10	6	27.21928	28.183899	1.3609641	1.6578765	10	7	0	0	0	8	7	0	2	1	0	2	0	0	0	1.829927	2.4522195	-2.2026258	-2.2257819	-0.62265533	-0.59424585	0.7213912	0.65435815	2.1673689	2.2051375	-2.0326467	-2.3451076	-0.53807992	-0.50715613	0.80591482	0.72391689	2.3599093	2.3097734	-1.8658352	-1.8886629	-0.49986199	-0.43132955	0.85431087	0.78920317	2.5094316	2.5302718	11.385656	7.950449	1	1	0.07692308	0.1	12	6	21	17	0	1	13	10	1	2	1	1	0.07692308	0.1	9	10	0	0	8.2257681	7.5604777	6.5132294	5.2422132	5.6188021	3.809401	6.8115549	4.5604777	5.9663267	4.7152143	3.7708294	2.7937562	2.7380338	2.0773504	3.9663265	2.9831634	0	0	0	0	0.9596805	1.0713906	0.69203836	0.77186263	7	5	10.90208	11.882461	3.0325942	5.2541871	-9.5322781	-12.142561	-1.5757165	-7.1354923	6.11E-05	7.66E-05	0	0	1.57E+08	1.76E+12	-0.95088822	-1.5653607	1.57E+08	1.76E+12	-13.650018	-13.181899	7.4492712	4.1367579	5.6036644	15.999376	1.9958699	9.6269312	7.9565611	5.0070691	-0.75213075	-0.80815661	-0.35712081	-0.44099873	0.09636227	0.11981144	2.1152592	2.0233982	-0.72525668	-1.3344121	-0.26386139	-0.31003183	0.16445385	0.18864295	2.2759559	2.1306241	-0.40572703	-0.40645686	-0.21605732	-0.22021709	0.19305076	0.22727992	2.4297993	2.3249345	0.045170281	0.018886067	4.1471233	3.1770711	3.3805799	7.2799649	3.3805799	1.1760571	2.0066223	0.36359277	2.033978	0.62380129	-2.5772731	-1.1724628	0	0	6.3168888	4.4804263	4.8670769	3.7950916	0.062249959	-0.98924792	14	5.0361872	8.1810503	14	1.2635957	1.061231	0.038180292	2.7022099	8.5917158	8.1000004	4.296875	3.4082839	2.25	1.9911112	5.3706241	5.2554688	2.5553384	2.0894046	1.2859687	1.1643749	1.1436468	1.09808	2	3	0	3	0	0	1.402	0.90899998	-1.29498	-1.07516	0.18914808	1.8446927	-41616.898	-42564.742	-208141.09	-184861.63	62.065578	-66.260918	-9.84128	-9.1402903	9.84128	9.1402903	-0.48436999	-0.21468	4.9122615	3.7460229	0	0.16444288	0.35185105	0.87169641	0.68967968	12	6	2	1	1	1	0	0	0.69979686	1.1003499	-0.69979686	-1.1003499	0.11853687	0.26604795	0.37613976	0.29758841	66.983665	6.6995511	34.123089	19.270084	0	17.238026	0	0	0	10.324173	0	14.708499	0	0	53.436695	24.509808	0	24.509808	0	0	0	0	0	11.365152	13.566921	0	14.418659	0.93149751	0.63497496	0.39058763	0.53017259	0.068502493	0.19267774	0.068502493	0.36502501	0.60941237	0.46982741	0	0.17234728	154.54344	92.22728	64.801849	77.005196	11.365152	27.98558	11.365152	53.018253	101.10675	68.240334	0	25.032671	0.42857143	0.40000001	0.75	0.66666669	0.002	1.567044	-37620.883	-38905.734	-202740.56	-180499.42	62.247051	-67.67437	-10.05942	-8.8607302	10.05942	8.8607302	-0.74511999	-0.31031001	1078.6625	637.51495	174.23009	219.74718	923.57751	430.73666	1059.5173	624.54602	903.41425	270.51535	141.15398	351.68195	34.094257	15.31763	165.9086	145.24553	165.9086	145.24553	4	3	0	0	2.6279612	2.1560869	2	1	0.16666667	0.69999999	2.1436	0.96700001	0	32.897186	33.57106	7.7454643	0	0	0	25.385227	0	27.047791	0	0	0	0	145.80132	70.572739	0	0	0	2.7567475	4.7467999	3.7813699	0	23.862217	33.57106	0	0	25.385227	0	3.185575	6.37115	2.7567475	139.43016	103.46992	0	7.7454643	0	0	2.4158883	1.9412261	1.461054	1.6122683	0.51345599	0.26677608	25.780001	63.32	0.68129086	0.72192812	4.7004399	4.321928	2.5500309	2.1508632	6.8458409	6.3392239	165.9086	145.24553	225.69269	177.67151	162.75	128	182.66962	152.8701	11.365152	0	0	17.742489	148.84908	72.142067	0	14.708499	11.365152	44.876331	0.19694869	4.5642428	0.27579504	0.1270265	2.9714127	3.0349832	2.3835268	2.4157138	0.9470554	1.4106352	0.38167959	0.73106235	0.20736325	0.38597935	0.068712585	0.11208623	4.79E-05	0.003856244	0	0	557.875	381.5	325.5	213.125	239.25	156.25	207.25	133.625	184.625	114.875	166.75	93	114	49.5	51.125	21.625	6.9462218	0.5	0.5	1.8708287	6.7082038	1.6583124	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.1682723	-2.1963334	-2.1621931	-2.1713998	-2.1616476	-2.1259847	-5.0188084	-5.2711887	-4.9200706	-5.0976734	-4.888772	-5.0094485	1.158955	1.1555315	246.25	150	269.375	182.75	147.5	131.5	52.125	60.5	21.875	25.75	5.625	7.375	0.125	0.375	0	0	0.091431558	0.2032	0.027141133	0.061739944	0.008605279	1.4094908	0.049545467	1.2912601	0.062032763	1.4732922	0.080346845	1.7919354	0.098848365	2.0148771	0.090419061	1.9865204	0.12506706	1.0077485	0.053469729	0.26915452	0.009347295	0.61110789	0.024161747	1.5868884	0.020173574	2.2980375	0.14831692	2.7796276	0.16631973	3.0924757	1.2215909	3.7266517	6.6139822	4.9489498	0	0	1.3267037	1.2451557	309.88455	270.54849	411.125	336.875	812.125	713.125	424.25	425.5	152	210.625	52.125	82.625	21.875	31.75	5.625	8.25	0.125	0.375	0	0	565.875	563.125	154.875	242.75	4.5	79.125	0	22.125	0	6	0	0.875	0	0	156.188	137.138	198	114	14	12	58	46
"4,4'-bipyridine"	3-aminobenzoic acid	Yes	OP	c1(-c2ccncc2)ccncc1	O=C(O)c1cc(N)ccc1	0.001	2.8235953	-41582.195	-42450.945	-209023.16	-182610.55	68.084457	-69.129768	-10.07994	-8.8744297	10.07994	8.8744297	-0.59881002	-0.37266001	25.134344	19.691551	351.04904	307.95233	351.04904	307.95233	1	1	1	1	0	0	0	0	2	2	12	6	20	17	0	3	2	5	12	10	10	6	27.21928	28.183899	1.3609641	1.6578765	10	7	0	0	0	8	7	0	2	1	0	2	0	0	0	1.829927	2.3725212	-2.2026258	-2.2243841	-0.62265533	-0.60842574	0.7213912	0.6635344	2.1673689	2.194077	-2.0326467	-2.3323245	-0.53807992	-0.52041966	0.80591482	0.7329824	2.3599093	2.3085787	-1.8658352	-1.8851075	-0.49986199	-0.44178835	0.85431087	0.80050927	2.5094316	2.5197377	11.385656	7.950449	1	1	0.07692308	0.1	12	6	21	17	0	1	13	10	1	2	1	1	0.07692308	0.1	9	10	0	0	8.2257681	7.5604777	6.5132294	5.2422132	5.6188021	3.809401	6.8115549	4.5604777	5.9663267	4.6983771	3.7708294	2.7877734	2.7380338	2.0713673	3.9663265	2.9663265	0	0	0	0	0.9596805	1.0630852	0.69203836	0.77186263	7	5	10.90208	-3.5188699	3.0325942	5.1283588	-9.5322781	-25.130825	-1.5757165	-19.734068	6.11E-05	-1.07E-14	0	0	1.57E+08	3.93E+11	-0.95088822	-2.1319139	1.57E+08	3.93E+11	-13.650018	-13.772816	7.4492712	3.9759228	5.6036644	13.154058	1.9958699	7.1109176	7.9565611	5.3967566	-0.75213075	-0.81248587	-0.35712081	-0.45185375	0.09636227	0.13860972	2.1152592	2.0153043	-0.72525668	-1.334286	-0.26386139	-0.35029814	0.16445385	0.19603482	2.2759559	2.1265452	-0.40572703	-0.40850979	-0.21605732	-0.2271615	0.19305076	0.23892207	2.4297993	2.3171277	0.045170281	0	4.1471233	3.269845	3.3805799	6.923811	3.3805799	1.3208628	2.0066223	0.40784252	2.033978	0.67444617	-2.5772731	-1.1955163	0	0	6.3168888	4.4573636	4.8670769	3.7919948	0.062249959	-0.99421871	14	4.7645416	8.1810503	14	1.2635957	1.0361959	0.038180292	3.0721152	8.5917158	8.1000004	4.296875	3.4082839	2.25	2.2857144	5.3706241	5.2554688	2.5553384	2.0894046	1.2859687	1.336655	1.1436468	1.09808	2	3	0	3	0	0	1.402	0.94800001	-1.29498	-1.07516	0.18914808	1.6595087	-41616.898	-42565.363	-208141.09	-181809.77	62.065578	-66.88147	-9.84128	-9.0825996	9.84128	9.0825996	-0.48436999	-0.25091001	4.9122615	3.7422845	0	0.16444288	0.25764006	0.87169641	0.74235994	12	6	2	1	1	1	0	0	0.69979686	1.0728149	-0.69979686	-1.0728149	0.11853687	0.27151474	0.37613976	0.30526143	66.983665	8.9080906	34.123089	17.061544	0	17.238026	0	0	0	10.324173	0	14.708499	0	0	53.436695	36.764713	0	12.254904	0	0	0	0	0	11.365152	13.566921	0	14.418659	0.93149751	0.63497496	0.39058763	0.53017259	0.068502493	0.19267774	0.068502493	0.36502501	0.60941237	0.46982741	0	0.17234728	154.54344	92.22728	64.801849	77.005196	11.365152	27.98558	11.365152	53.018253	101.10675	68.240334	0	25.032671	0.42857143	0.40000001	0.75	0.66666669	0.002	2.4577556	-37620.883	-38906.242	-202740.56	-177505.06	62.247051	-68.182098	-10.05942	-8.90376	10.05942	8.90376	-0.74511999	-0.47222999	1078.6625	726.69794	174.23009	187.2265	923.57751	539.47144	1059.5173	726.69794	903.41425	211.38631	141.15398	515.31165	34.094257	0	165.9086	145.24553	165.9086	145.24553	4	3	0	0	2.6279612	2.3019617	2	1	0.16666667	0	2.1436	0.96700001	0	32.897186	33.57106	7.7454643	0	0	0	25.385227	0	27.047791	0	0	0	0	145.80132	70.572739	0	0	0	2.7567475	4.7467999	3.7813699	0	23.862217	33.57106	0	0	25.385227	0	3.185575	6.37115	2.7567475	139.43016	103.46992	0	7.7454643	0	0	2.4158883	2.1958089	1.461054	1.4683417	0.51345599	0	25.780001	63.32	0.68129086	0.72192812	4.7004399	4.321928	2.5500309	2.2245147	6.8458409	6.3255587	165.9086	145.24553	225.69269	177.67151	162.75	129	182.66962	156.02254	11.365152	0	0	17.742489	148.84908	72.142067	0	14.708499	11.365152	44.876331	0.19694869	3.5392623	0.27579504	0.1304931	2.9714127	3.0948782	2.3835268	2.6385663	0.9470554	1.6105855	0.38167959	0.72747195	0.20736325	0.33414441	0.068712585	0.088530593	4.79E-05	0.007518175	0	0	557.875	387.375	325.5	222	239.25	156.75	207.25	130.75	184.625	111.5	166.75	90.375	114	60.875	51.125	34.5	6.9462218	0.5	0.5	6.5	6.7082038	6.5192022	0.5	1.118034	0.5	0.5	0.70710677	1.2247449	-2.1682723	-2.1110818	-2.1621931	-2.084789	-2.1616476	-2.0673547	-5.0188084	-5.3455315	-4.9200706	-5.1439247	-4.888772	-5.1188793	1.158955	1.1644319	246.25	161.375	269.375	195.375	147.5	140.375	52.125	53	21.875	20.375	5.625	6	0.125	0.625	0	0	0.091431558	0.18181819	0.027141133	0.052581262	0.008605279	1.0307541	0.049545467	0.97279978	0.062032763	1.031307	0.080346845	1.2106674	0.098848365	1.3224846	0.090419061	1.2855564	0.12506706	0.8422876	0.053469729	0.79268152	0.009347295	0.50145614	0.024161747	1.0152763	0.020173574	1.606954	0.14831692	2.1374953	0.16631973	2.5181036	1.2215909	3.5447412	6.6139822	5.3354154	0	0	1.3267037	1.2380788	309.88455	273.71036	411.125	338.875	812.125	758.625	424.25	464.875	152	224.125	52.125	79.875	21.875	28.5	5.625	6.875	0.125	0.625	0	0	565.875	597.25	154.875	269.5	4.5	83.75	0	26.875	0	8.125	0	0.875	0	0	156.188	137.138	198	117	14	11	58	46
"4,4'-bipyridine"	4-aminobenzoic acid	Yes	OP	c1(-c2ccncc2)ccncc1	O=C(O)c1ccc(N)cc1	0.001	4.0504847	-41582.195	-42452.867	-209023.16	-181920.14	68.084457	-70.638008	-10.07994	-8.9059801	10.07994	8.9059801	-0.59881002	-0.25279999	25.134344	19.691551	351.04904	308.88821	351.04904	308.88821	1	1	1	1	0	0	0	0	2	2	12	6	20	17	0	3	2	5	12	10	10	6	27.21928	28.183899	1.3609641	1.6578765	10	7	0	0	0	8	7	0	2	1	0	2	0	0	0	1.829927	2.3101141	-2.2026258	-2.223964	-0.62265533	-0.62573951	0.7213912	0.67825997	2.1673689	2.1908302	-2.0326467	-2.3297117	-0.53807992	-0.52494848	0.80591482	0.75860375	2.3599093	2.308213	-1.8658352	-1.8840221	-0.49986199	-0.46451047	0.85431087	0.82201415	2.5094316	2.5166364	11.385656	7.950449	1	1	0.07692308	0.1	12	6	21	17	0	1	13	10	1	2	1	1	0.07692308	0.1	9	10	0	0	8.2257681	7.5604777	6.5132294	5.2422132	5.6188021	3.809401	6.8115549	4.5604777	5.9663267	4.6983771	3.7708294	2.7877734	2.7380338	2.0713673	3.9663265	2.9663265	0	0	0	0	0.9596805	1.045857	0.69203836	0.77186263	7	6	10.90208	0.019747263	3.0325942	5.1323423	-9.5322781	-21.753401	-1.5757165	-16.358482	6.11E-05	-1.91E-14	0	0	1.57E+08	2.09E+12	-0.95088822	-2.5087388	1.57E+08	2.09E+12	-13.650018	-13.870193	7.4492712	3.9932096	5.6036644	12.997119	1.9958699	7.2526774	7.9565611	5.3949175	-0.75213075	-0.81289911	-0.35712081	-0.45636684	0.09636227	0.13205342	2.1152592	2.0114808	-0.72525668	-1.3342681	-0.26386139	-0.32696947	0.16445385	0.19589595	2.2759559	2.1242905	-0.40572703	-0.40779942	-0.21605732	-0.23028746	0.19305076	0.2393512	2.4297993	2.3133037	0.045170281	0	4.1471233	3.2420282	3.3805799	7.2391391	3.3805799	1.4276567	2.0066223	0.33934745	2.033978	0.60905409	-2.5772731	-1.1538885	0	0	6.3168888	4.4764018	4.8670769	3.7945511	0.062249959	-0.98533946	14	5.172564	8.1810503	14	1.2635957	1.0794569	0.038180292	2.5173626	8.5917158	8.1000004	4.296875	3.4082839	2.25	2.2857144	5.3706241	5.2554688	2.5553384	2.0894046	1.2859687	1.336655	1.1436468	1.09808	2	3	0	3	0	0	1.402	0.91100001	-1.29498	-1.07516	0.18914808	3.0173845	-41616.898	-42564.711	-208141.09	-181238.53	62.065578	-66.230087	-9.84128	-9.1469202	9.84128	9.1469202	-0.48436999	-0.47637001	4.9122615	3.7422845	1	0.16444288	0.17291833	0.87169641	0.82708168	12	6	2	1	1	1	0	0	0.69979686	1.0707543	-0.69979686	-1.0707543	0.11853687	0.27199236	0.37613976	0.30584934	66.983665	8.9080906	34.123089	17.061544	0	17.238026	0	0	0	10.324173	0	14.708499	0	0	53.436695	49.019615	0	0	0	0	0	0	0	11.365152	13.566921	0	14.418659	0.93149751	0.63497496	0.39058763	0.53017259	0.068502493	0.19267774	0.068502493	0.36502501	0.60941237	0.46982741	0	0.17234728	154.54344	92.22728	64.801849	77.005196	11.365152	27.98558	11.365152	53.018253	101.10675	68.240334	0	25.032671	0.42857143	0.5	0.75	1	0.002	3.2461085	-37620.883	-38907.234	-202740.56	-176835.44	62.247051	-69.177269	-10.05942	-8.9711599	10.05942	8.9711599	-0.74511999	-0.45027	1078.6625	770.69543	174.23009	133.26738	923.57751	637.42804	1059.5173	770.69543	903.41425	234.86349	141.15398	535.83197	34.094257	0	165.9086	145.24553	165.9086	145.24553	4	3	0	0	2.6279612	2.3706229	2	1	0.16666667	0.69999999	2.1436	0.96700001	0	32.897186	33.57106	7.7454643	0	0	0	25.385227	0	27.047791	0	0	0	0	145.80132	70.572739	0	0	0	2.7567475	4.7467999	3.7813699	0	23.862217	33.57106	0	0	25.385227	0	3.185575	6.37115	2.7567475	139.43016	103.46992	0	7.7454643	0	0	2.4158883	2.3353014	1.461054	1.3196912	0.51345599	0	25.780001	63.32	0.68129086	0.72192812	4.7004399	4.321928	2.5500309	2.3442218	6.8458409	6.3056221	165.9086	145.24553	225.69269	177.67151	162.75	131.125	182.66962	155.002	11.365152	0	0	17.742489	148.84908	72.142067	0	14.708499	11.365152	44.876331	0.19694869	2.3384914	0.27579504	0.150443	2.9714127	3.1309018	2.3835268	2.8100748	0.9470554	1.6948563	0.38167959	0.69907188	0.20736325	0.2994253	0.068712585	0.047826093	4.79E-05	0.005983073	0	0	557.875	383.625	325.5	223	239.25	158.25	207.25	128.125	184.625	103.25	166.75	85.625	114	60.75	51.125	36.5	6.9462218	0.5	0.5	6.5192022	6.7082038	6.5	0.5	1	0.5	1.118034	0.70710677	0.5	-2.1682723	-2.0921612	-2.1621931	-2.0799642	-2.1616476	-2.0517123	-5.0188084	-5.3155527	-4.9200706	-5.2474322	-4.888772	-5.1388597	1.158955	1.1727194	246.25	165.875	269.375	216.5	147.5	146.125	52.125	46.875	21.875	17	5.625	2.25	0.125	0.625	0	0	0.091431558	0.16192733	0.027141133	0.027317073	0.008605279	0.69692993	0.049545467	0.73060381	0.062032763	0.748124	0.080346845	0.79286695	0.098848365	0.80904996	0.090419061	0.83284754	0.12506706	0.77597016	0.053469729	0.7875818	0.009347295	0.17122865	0.024161747	0.14983687	0.020173574	0.59652144	0.14831692	1.2198519	0.16631973	1.5963459	1.2215909	3.8181264	6.6139822	5.6351671	0	0	1.3267037	1.2235585	309.88455	273.07642	411.125	334.125	812.125	771.875	424.25	490.125	152	226.875	52.125	73.25	21.875	25.625	5.625	3.5	0.125	0.625	0	0	565.875	606	154.875	273.625	4.5	80.75	0	26.375	0	8.625	0	1.25	0	0	156.188	137.138	198	120	14	11	58	46
"4,4'-bipyridine"	2-methoxybenzoic acid	Yes	OP	c1(-c2ccncc2)ccncc1	O=C(O)c1c(OC)cccc1	0.001	3.1574333	-41582.195	-48324.402	-209023.16	-221177.33	68.084457	-102.34621	-10.07994	-9.3670101	10.07994	9.3670101	-0.59881002	-0.38256001	25.134344	21.820345	351.04904	327.28217	351.04904	327.28217	1	1	1	1	0	0	0	0	2	3	12	6	20	19	0	2	2	5	12	11	10	7	27.21928	27.955736	1.3609641	1.4713545	10	8	0	0	0	8	8	0	2	0	0	3	0	0	0	1.829927	2.4881821	-2.2026258	-2.2511232	-0.62265533	-0.62891197	0.7213912	0.63345999	2.1673689	2.2366581	-2.0326467	-2.2597575	-0.53807992	-0.55017483	0.80591482	0.73633301	2.3599093	2.3484578	-1.8658352	-1.9703829	-0.49986199	-0.44316489	0.85431087	0.81056511	2.5094316	2.5265718	11.385656	11.619656	1	2	0.07692308	0.18181819	12	6	21	19	0	1	13	11	1	2	1	2	0.07692308	0.18181819	9	12	0	0	8.2257681	8.2675848	6.5132294	6.0731111	5.6188021	4.809401	6.8115549	5.5604777	5.9663267	5.2532187	3.7708294	3.1174536	2.7380338	2.0773504	3.9663265	2.9831634	0	0	0	0	0.9596805	1.063979	0.69203836	0.76807731	7	5	10.90208	23.69462	3.0325942	5.4289856	-9.5322781	-6.9940023	-1.5757165	7.835784	6.11E-05	3.23E-14	0	0	1.57E+08	3.05E+09	-0.95088822	-4.1448755	1.57E+08	3.05E+09	-13.650018	-12.710287	7.4492712	3.426358	5.6036644	20.13913	1.9958699	7.0034924	7.9565611	14.829786	-0.75213075	-0.78573012	-0.35712081	-0.45487303	0.09636227	0.062414531	2.1152592	2.0656576	-0.72525668	-0.88776058	-0.26386139	-0.34250471	0.16445385	0.15613264	2.2759559	2.1825528	-0.40572703	-0.48360059	-0.21605732	-0.21768676	0.19305076	0.17267431	2.4297993	2.3459651	0.045170281	0.019303005	4.1471233	3.1315875	3.3805799	5.8998499	3.3805799	3.0536287	2.0066223	1.0414505	2.033978	1.3450027	-2.5772731	-1.6396352	0	0	6.3168888	4.4173875	4.8670769	4.089179	0.062249959	-0.99641997	14	4.5554442	8.1810503	14	1.2635957	1.0240217	0.038180292	3.3578286	8.5917158	9.090909	4.296875	4.1326532	2.25	2.2145329	5.3706241	6.5231295	2.5553384	2.8546913	1.2859687	1.4780163	1.1436468	1.6928656	2	3	0	1	0	0	1.402	1.5369999	-1.29498	-1.40466	0.18914808	2.7926965	-41616.898	-48481.934	-208141.09	-220130.25	62.065578	-101.58044	-9.84128	-9.2286301	9.84128	9.2286301	-0.48436999	-0.48047	4.9122615	4.0857267	0	0.16444288	0.44416329	0.87169641	0.56017053	12	6	2	1	1	2	0	0	0.69979686	1.1313336	-0.69979686	-1.1313336	0.11853687	0.25964084	0.37613976	0.30683586	66.983665	24.997658	34.123089	40.524761	0	0	0	0	0	10.324173	0	14.708499	0	0	53.436695	24.509808	0	24.509808	0	0	0	0	0	11.365152	13.566921	0	10.271297	0.93149751	0.7009362	0.39058763	0.44585112	0.068502493	0.14587718	0.068502493	0.2990638	0.60941237	0.55414891	0	0.1531866	154.54344	114.54204	64.801849	72.857834	11.365152	23.838217	11.365152	48.870888	101.10675	90.555092	0	25.032671	0.42857143	0.40000001	0.75	0.66666669	0.002	2.856827	-37620.883	-45012.008	-202740.56	-216300.42	62.247051	-100.15726	-10.05942	-9.4291296	10.05942	9.4291296	-0.74511999	-0.45504001	1078.6625	791.20441	174.23009	350.66409	923.57751	442.25107	1059.5173	789.49365	903.41425	415.52991	141.15398	373.84937	34.094257	1.8251319	165.9086	163.41292	165.9086	163.41292	4	3	0	0	2.6279612	2.2803936	2	1	0.16666667	0.72727275	2.1436	1.3934	0	10.999887	33.57106	7.7454643	0	0	0	25.385227	0	27.047791	0	35.383869	0	0	145.80132	70.572739	0	0	0	5.2434282	4.7467999	3.9953301	0	23.862217	33.57106	10.999887	0	25.385227	0	8.4290028	6.37115	0	139.43016	70.572739	0	7.7454643	0	35.383869	2.4158883	2.0663366	1.461054	1.7645204	0.51345599	0.28708699	25.780001	46.529999	0.68129086	0.68403846	4.7004399	4.4594316	2.5500309	2.2482128	6.8458409	6.6247077	165.9086	163.41292	225.69269	198.09073	162.75	143	182.66962	167.94308	11.365152	2.503756	0	0	148.84908	109.55946	0	14.708499	11.365152	29.637598	0.19694869	5.1111073	0.27579504	0.23003766	2.9714127	2.86061	2.3835268	2.0033534	0.9470554	1.1049311	0.38167959	0.47816193	0.20736325	0.23604259	0.068712585	0.089371555	4.79E-05	0.009937301	0	0	557.875	464.25	325.5	261.25	239.25	199.75	207.25	179.25	184.625	160.375	166.75	122	114	64.25	51.125	31.75	6.9462218	0.5	0.5	2	6.7082038	1.5	0.5	0.5	0.5	0.70710677	0.70710677	1.118034	-2.1682723	-2.1626208	-2.1621931	-2.1466377	-2.1616476	-2.1210837	-5.0188084	-5.4193163	-4.9200706	-5.3647571	-4.888772	-5.3303561	1.158955	1.1698717	246.25	170.875	269.375	198.875	147.5	141.75	52.125	54.875	21.875	21.375	5.625	7.75	0.125	0.75	0	0	0.091431558	0.11138923	0.027141133	0.043235704	0.008605279	1.1539232	0.049545467	1.1115481	0.062032763	1.2038478	0.080346845	1.4218197	0.098848365	1.6339142	0.090419061	1.7205881	0.12506706	1.1415124	0.053469729	0.51193792	0.009347295	0.57301962	0.024161747	1.9471911	0.020173574	3.0087571	0.14831692	3.6416967	0.16631973	3.9495811	1.2215909	4.3131318	6.6139822	5.1684556	0	0	1.3267037	1.2708062	309.88455	292.4325	411.125	371.625	812.125	679.375	424.25	343.25	152	160.625	52.125	58.375	21.875	22.25	5.625	7.75	0.125	0.75	0	0	565.875	508.5	154.875	144.375	4.5	18.875	0	3.5	0	0.875	0	0	0	0	156.188	152.149	198	150	14	14	58	50
"4,4'-bipyridine"	3-methoxybenzoic acid	Yes	OP	c1(-c2ccncc2)ccncc1	O=C(O)c1cc(OC)ccc1	0.001	2.1607454	-41582.195	-48327.379	-209023.16	-217159.03	68.084457	-105.00012	-10.07994	-9.3951397	10.07994	9.3951397	-0.59881002	-0.50316	25.134344	21.820345	351.04904	332.83936	351.04904	332.83936	1	1	1	1	0	0	0	0	2	3	12	6	20	19	0	2	2	5	12	11	10	7	27.21928	27.955736	1.3609641	1.4713545	10	8	0	0	0	8	8	0	2	0	0	3	0	0	0	1.829927	2.3716021	-2.2026258	-2.2502959	-0.62265533	-0.62943429	0.7213912	0.64335066	2.1673689	2.2220354	-2.0326467	-2.2509913	-0.53807992	-0.55103028	0.80591482	0.71053165	2.3599093	2.3467748	-1.8658352	-1.9672123	-0.49986199	-0.42657	0.85431087	0.80596524	2.5094316	2.5173752	11.385656	11.619656	1	2	0.07692308	0.18181819	12	6	21	19	0	1	13	11	1	2	1	2	0.07692308	0.18181819	9	12	0	0	8.2257681	8.2675848	6.5132294	6.0731111	5.6188021	4.809401	6.8115549	5.5604777	5.9663267	5.236382	3.7708294	3.1114707	2.7380338	2.0713673	3.9663265	2.9663265	0	0	0	0	0.9596805	1.0630498	0.69203836	0.76807731	7	6	10.90208	12.824686	3.0325942	5.3133817	-9.5322781	-15.592318	-1.5757165	-3.8112648	6.11E-05	0.000249591	0	0	1.57E+08	5.04E+11	-0.95088822	-4.885263	1.57E+08	5.04E+11	-13.650018	-9.6909275	7.4492712	3.3902967	5.6036644	16.627472	1.9958699	7.932023	7.9565611	11.781053	-0.75213075	-0.78871047	-0.35712081	-0.46836436	0.09636227	0.071942084	2.1152592	2.054704	-0.72525668	-0.88700759	-0.26386139	-0.39612186	0.16445385	0.15877338	2.2759559	2.1763473	-0.40572703	-0.48330703	-0.21605732	-0.21785948	0.19305076	0.18108861	2.4297993	2.3372076	0.045170281	0.019178271	4.1471233	3.2094586	3.3805799	5.9829812	3.3805799	3.1417384	2.0066223	1.0063033	2.033978	1.2851322	-2.5772731	-1.5992471	0	0	6.3168888	4.400394	4.8670769	4.0868974	0.062249959	-0.99604809	14	4.5985265	8.1810503	14	1.2635957	1.0261482	0.038180292	3.2989113	8.5917158	9.090909	4.296875	4.1326532	2.25	2.5	5.3706241	6.5231295	2.5553384	2.8546913	1.2859687	1.6685418	1.1436468	1.6928656	2	3	0	1	0	0	1.402	1.576	-1.29498	-1.40466	0.18914808	2.1354787	-41616.898	-48484.105	-208141.09	-215672.8	62.065578	-103.76401	-9.84128	-9.2091799	9.84128	9.2091799	-0.48436999	-0.56172001	4.9122615	4.0819883	0	0.16444288	0.31464759	0.87169641	0.68898523	12	6	2	1	1	2	0	0	0.69979686	1.0925919	-0.69979686	-1.0925919	0.11853687	0.26662898	0.37613976	0.31840932	66.983665	27.206198	34.123089	38.316223	0	0	0	0	0	10.324173	0	14.708499	0	0	53.436695	36.764713	0	12.254904	0	0	0	0	0	11.365152	13.566921	0	10.271297	0.93149751	0.7009362	0.39058763	0.44585112	0.068502493	0.14587718	0.068502493	0.2990638	0.60941237	0.55414891	0	0.1531866	154.54344	114.54204	64.801849	72.857834	11.365152	23.838217	11.365152	48.870888	101.10675	90.555092	0	25.032671	0.42857143	0.5	0.75	1	0.002	2.1592958	-37620.883	-45015.559	-202740.56	-212287.98	62.247051	-103.70963	-10.05942	-9.4424	10.05942	9.4424	-0.74511999	-0.53454	1078.6625	893.9718	174.23009	280.77606	923.57751	614.81659	1059.5173	892.35095	903.41425	292.03146	141.15398	600.23785	34.094257	1.7024596	165.9086	163.41292	165.9086	163.41292	4	3	0	0	2.6279612	2.4239707	2	1	0.16666667	0.090909094	2.1436	1.3934	0	10.999887	33.57106	7.7454643	0	0	0	25.385227	0	27.047791	0	35.383869	0	0	145.80132	70.572739	0	0	0	5.2434282	4.7467999	3.9953301	0	23.862217	33.57106	10.999887	0	25.385227	0	8.4290028	6.37115	0	139.43016	70.572739	0	7.7454643	0	35.383869	2.4158883	2.067975	1.461054	1.7646123	0.51345599	0.28638485	25.780001	46.529999	0.68129086	0.68403846	4.7004399	4.4594316	2.5500309	2.4086046	6.8458409	6.6027679	165.9086	163.41292	225.69269	198.09073	162.75	143.125	182.66962	169.26813	11.365152	2.503756	0	0	148.84908	109.55946	0	14.708499	11.365152	29.637598	0.19694869	4.6526527	0.27579504	0.24250837	2.9714127	2.9091244	2.3835268	2.2161102	0.9470554	1.3343885	0.38167959	0.53487939	0.20736325	0.20117687	0.068712585	0.053149614	4.79E-05	0.002084447	0	0	557.875	423.875	325.5	243.25	239.25	182.875	207.25	156.125	184.625	125.75	166.75	93	114	51.5	51.125	28.5	6.9462218	6.5192022	0.5	0.5	6.7082038	6.5	0.5	0.5	0.5	0.70710677	0.70710677	0.86602539	-2.1682723	-2.1148362	-2.1621931	-2.1107414	-2.1616476	-2.1074567	-5.0188084	-5.2262897	-4.9200706	-5.2119718	-4.888772	-4.9579058	1.158955	1.1783911	246.25	196.75	269.375	261.125	147.5	170.75	52.125	56.25	21.875	17.25	5.625	4.5	0.125	0.25	0	0	0.091431558	0.099111415	0.027141133	0.028823059	0.008605279	0.71256977	0.049545467	0.6711812	0.062032763	0.85984683	0.080346845	0.99331605	0.098848365	1.0828745	0.090419061	0.97747338	0.12506706	0.56085849	0.053469729	0.28942308	0.009347295	0.50524002	0.024161747	1.1552228	0.020173574	1.7107339	0.14831692	2.5303166	0.16631973	3.8264737	1.2215909	5.054924	6.6139822	5.6704912	0	0	1.3267037	1.2664098	309.88455	296.80362	411.125	375.875	812.125	713	424.25	403.375	152	187.375	52.125	59.875	21.875	18.125	5.625	4.5	0.125	0.25	0	0	565.875	516.25	154.875	142.25	4.5	16.625	0	3.625	0	0.875	0	0	0	0	156.188	152.149	198	156	14	13	58	50
"4,4'-bipyridine"	4-methoxybenzoic acid	Yes	OP	c1(-c2ccncc2)ccncc1	O=C(O)c1ccc(OC)cc1	0.001	3.5508871	-41582.195	-48328.68	-209023.16	-215069.89	68.084457	-106.62489	-10.07994	-9.4773397	10.07994	9.4773397	-0.59881002	-0.40463999	25.134344	21.820345	351.04904	333.41901	351.04904	333.41901	1	1	1	1	0	0	0	0	2	3	12	6	20	19	0	2	2	5	12	11	10	7	27.21928	27.955736	1.3609641	1.4713545	10	8	0	0	0	8	8	0	2	0	0	3	0	0	0	1.829927	2.2813592	-2.2026258	-2.2500479	-0.62265533	-0.63945007	0.7213912	0.65272903	2.1673689	2.2176831	-2.0326467	-2.2489605	-0.53807992	-0.53807992	0.80591482	0.69683492	2.3599093	2.3462913	-1.8658352	-1.9663763	-0.49986199	-0.41864678	0.85431087	0.80024457	2.5094316	2.5146284	11.385656	11.619656	1	2	0.07692308	0.18181819	12	6	21	19	0	1	13	11	1	2	1	2	0.07692308	0.18181819	9	12	0	0	8.2257681	8.2675848	6.5132294	6.0731111	5.6188021	4.809401	6.8115549	5.5604777	5.9663267	5.236382	3.7708294	3.1114707	2.7380338	2.0713673	3.9663265	2.9663265	0	0	0	0	0.9596805	1.0584278	0.69203836	0.76807731	7	7	10.90208	16.575975	3.0325942	5.4562054	-9.5322781	-11.712344	-1.5757165	0.070090547	6.11E-05	0.000192666	0	0	1.57E+08	1.32E+09	-0.95088822	-6.1862235	1.57E+08	1.32E+09	-13.650018	-9.4307775	7.4492712	3.3286722	5.6036644	16.637571	1.9958699	7.7208147	7.9565611	11.782434	-0.75213075	-0.78913039	-0.35712081	-0.45096987	0.09636227	0.083411135	2.1152592	2.0495265	-0.72525668	-0.88680965	-0.26386139	-0.34336516	0.16445385	0.16445385	2.2759559	2.1731272	-0.40572703	-0.48339725	-0.21605732	-0.21605732	0.19305076	0.19305076	2.4297993	2.3327622	0.045170281	0.012564219	4.1471233	3.2090039	3.3805799	6.0659175	3.3805799	3.267777	2.0066223	0.97750384	2.033978	1.2700218	-2.5772731	-1.586045	0	0	6.3168888	4.4141722	4.8670769	4.0887475	0.062249959	-0.99350101	14	4.8156781	8.1810503	14	1.2635957	1.0399863	0.038180292	3.0023496	8.5917158	9.090909	4.296875	4.1326532	2.25	2.5	5.3706241	6.5231295	2.5553384	2.8546913	1.2859687	1.6685418	1.1436468	1.6928656	2	3	0	1	0	0	1.402	1.539	-1.29498	-1.40466	0.18914808	3.3272574	-41616.898	-48485.883	-208141.09	-213863.75	62.065578	-105.30401	-9.84128	-9.2849903	9.84128	9.2849903	-0.48436999	-0.49022999	4.9122615	4.0819883	0	0.16444288	0.14800239	0.87169641	0.85513669	12	6	2	1	1	2	0	0	0.69979686	1.0896252	-0.69979686	-1.0896252	0.11853687	0.26728249	0.37613976	0.31929502	66.983665	27.206198	34.123089	38.316223	0	0	0	0	0	10.324173	0	14.708499	0	0	53.436695	49.019615	0	0	0	0	0	0	0	11.365152	13.566921	0	10.271297	0.93149751	0.7009362	0.39058763	0.44585112	0.068502493	0.14587718	0.068502493	0.2990638	0.60941237	0.55414891	0	0.1531866	154.54344	114.54204	64.801849	72.857834	11.365152	23.838217	11.365152	48.870888	101.10675	90.555092	0	25.032671	0.42857143	0.42857143	0.75	0.75	0.002	3.3044326	-37620.883	-45016.66	-202740.56	-210358.31	62.247051	-104.63957	-10.05942	-9.5180998	10.05942	9.5180998	-0.74511999	-0.45664001	1078.6625	1021.3279	174.23009	150.92209	923.57751	872.00629	1059.5173	1019.7274	903.41425	251.43427	141.15398	768.27417	34.094257	1.6194813	165.9086	163.41292	165.9086	163.41292	4	4	0	0	2.6279612	2.5908844	2	1	0.16666667	0.72727275	2.1436	1.3934	0	10.999887	33.57106	7.7454643	0	0	0	25.385227	0	27.047791	0	35.383869	0	0	145.80132	70.572739	0	0	0	5.2434282	4.7467999	3.9953301	0	23.862217	33.57106	10.999887	0	25.385227	0	8.4290028	6.37115	0	139.43016	70.572739	0	7.7454643	0	35.383869	2.4158883	2.554352	1.461054	1.3203362	0.51345599	0.28631788	25.780001	46.529999	0.68129086	0.68403846	4.7004399	4.4594316	2.5500309	2.5410447	6.8458409	6.5738969	165.9086	163.41292	225.69269	198.09073	162.75	143.75	182.66962	168.82259	11.365152	2.503756	0	0	148.84908	109.55946	0	14.708499	11.365152	29.637598	0.19694869	5.2732921	0.27579504	0.23011217	2.9714127	2.9489603	2.3835268	2.304764	0.9470554	1.3859372	0.38167959	0.54140872	0.20736325	0.19918504	0.068712585	0.055058561	4.79E-05	0.002110697	0	0	557.875	426.75	325.5	246.25	239.25	185.25	207.25	157.5	184.625	131	166.75	95	114	59.75	51.125	34.375	6.9462218	6.5	0.5	0.5	6.7082038	6.5192022	0.5	0.5	0.5	1.118034	0.70710677	1.2247449	-2.1682723	-2.1016572	-2.1621931	-2.0780852	-2.1616476	-2.0722976	-5.0188084	-5.3577099	-4.9200706	-5.27703	-4.888772	-4.9581866	1.158955	1.1770983	246.25	212.125	269.375	273.875	147.5	179.5	52.125	55.375	21.875	16.875	5.625	4.875	0.125	0.25	0	0	0.091431558	0.096491225	0.027141133	0.031746034	0.008605279	0.92673951	0.049545467	0.93176979	0.062032763	1.1992441	0.080346845	1.4596764	0.098848365	1.7185616	0.090419061	1.2064549	0.12506706	0.53066885	0.053469729	0.41722259	0.009347295	0.61663437	0.024161747	1.4657971	0.020173574	2.1147196	0.14831692	3.1490932	0.16631973	4.119379	1.2215909	5.5440536	6.6139822	5.786396	0	0	1.3267037	1.265407	309.88455	295.35953	411.125	373.75	812.125	733	424.25	425.375	152	194.5	52.125	59.5	21.875	17.875	5.625	5	0.125	0.25	0	0	565.875	520.875	154.875	151.5	4.5	15	0	4.125	0	1	0	0.125	0	0	156.188	152.149	198	162	14	13	58	50
"4,4'-bipyridine"	2-methylbenzoic acid	No	OP	c1(-c2ccncc2)ccncc1	O=C(O)c1c(C)cccc1	0.001	2.0754995	-41582.195	-40947.34	-209023.16	-183842.44	68.084457	-74.286819	-10.07994	-9.7182503	10.07994	9.7182503	-0.59881002	-0.42807001	25.134344	21.018345	351.04904	310.29349	351.04904	310.29349	1	1	1	1	0	0	0	0	2	2	12	6	20	18	0	2	2	4	12	10	10	7	27.21928	25.058651	1.3609641	1.3921472	10	8	0	0	0	8	8	0	2	0	0	2	0	0	0	1.829927	2.4522195	-2.2026258	-2.2797725	-0.62265533	-0.56033242	0.7213912	0.61995232	2.1673689	2.2670164	-2.0326467	-2.1894598	-0.53807992	-0.46596941	0.80591482	0.70075631	2.3599093	2.3782842	-1.8658352	-1.9935818	-0.49986199	-0.41206786	0.85431087	0.75466013	2.5094316	2.5643148	11.385656	9.7036562	1	1	0.07692308	0.1	12	6	21	18	0	1	13	10	1	2	1	1	0.07692308	0.1	9	11	0	0	8.2257681	7.5604777	6.5132294	5.6648631	5.6188021	4.809401	6.8115549	5.5604777	5.9663267	4.7152143	3.7708294	3.0050812	2.7380338	2.5773504	3.9663265	3.5605135	0	0	0	0	0.9596805	1.0085185	0.69203836	0.72640705	7	5	10.90208	19.987438	3.0325942	4.0141187	-9.5322781	-7.3988876	-1.5757165	6.5214858	6.11E-05	2.79E-05	0	0	1.57E+08	3.45E+11	-0.95088822	-2.6635847	1.57E+08	3.45E+11	-13.650018	-8.4712286	7.4492712	3.1056345	5.6036644	16.3368	1.9958699	6.3461704	7.9565611	13.920373	-0.75213075	-0.75107515	-0.35712081	-0.3916522	0.09636227	0.089873739	2.1152592	2.0788174	-0.72525668	-0.85420024	-0.26386139	-0.27715388	0.16445385	0.16344237	2.2759559	2.1849043	-0.40572703	-0.47890645	-0.21605732	-0.20201433	0.19305076	0.19390401	2.4297993	2.3655367	0.045170281	0.024352735	4.1471233	2.2959795	3.3805799	4.9241247	3.3805799	2.0987177	2.0066223	1.5691592	2.033978	1.8346711	-2.5772731	-1.8587286	0	0	6.3168888	4.2130008	4.8670769	3.881639	0.062249959	-0.99526489	14	4.6773944	8.1810503	14	1.2635957	1.0305265	0.038180292	3.191117	8.5917158	8.1000004	4.296875	3.4082839	2.25	1.9911112	5.3706241	5.5951948	2.5553384	2.2441437	1.2859687	1.2599444	1.1436468	1.2556422	2	2	0	1	0	0	1.402	1.8789999	-1.29498	-1.8282	0.18914808	2.0656672	-41616.898	-41061.328	-208141.09	-182549.69	62.065578	-70.775902	-9.84128	-9.61905	9.84128	9.61905	-0.48436999	-0.42188999	4.9122615	3.9064074	0	0.16444288	0.34902626	0.87169641	0.65637058	12	6	2	1	1	1	0	0	0.69979686	0.8926658	-0.69979686	-0.8926658	0.11853687	0.32653949	0.37613976	0.36685961	66.983665	15.004698	34.123089	17.061544	0	0	0	0	0	10.324173	0	14.708499	0	0	53.436695	33.211121	0	36.764713	0	0	0	0	0	11.365152	13.566921	0	7.7675405	0.93149751	0.68757242	0.39058763	0.6152603	0.068502493	0.14375429	0.068502493	0.31242761	0.60941237	0.3847397	0	0.16867331	154.54344	102.04208	64.801849	91.310295	11.365152	21.334461	11.365152	46.367134	101.10675	57.098915	0	25.032671	0.42857143	0.40000001	0.75	0.66666669	0.002	1.8891366	-37620.883	-38253.258	-202740.56	-179469.69	62.247051	-73.368767	-10.05942	-9.7938099	10.05942	9.7938099	-0.74511999	-0.37024	1078.6625	639.83118	174.23009	222.7169	923.57751	418.83618	1059.5173	638.10931	903.41425	279.03186	141.15398	359.04367	34.094257	1.7556747	165.9086	148.40921	165.9086	148.40921	4	3	0	0	2.6279612	2.1678233	2	1	0.16666667	0	2.1436	1.69322	0	0	33.57106	7.7454643	0	0	0	25.385227	0	30.233366	0	0	0	0	145.80132	70.572739	0	0	0	33.326015	4.7467999	3.8138299	0	23.862217	33.57106	0	0	25.385227	0	6.37115	6.37115	0	139.43016	70.572739	0	7.7454643	0	33.326015	2.4158883	1.8932508	1.461054	1.6978197	0.51345599	0.29544866	25.780001	37.299999	0.68129086	0.72192812	4.7004399	4.321928	2.5500309	2.1508632	6.8458409	6.3392239	165.9086	148.40921	225.69269	187.42935	162.75	135	182.66962	157.06467	11.365152	0	0	0	148.84908	97.059509	0	14.708499	11.365152	27.133842	0.19694869	5.5805168	0.27579504	0.35614181	2.9714127	2.9065828	2.3835268	2.1691134	0.9470554	1.0694467	0.38167959	0.3900691	0.20736325	0.15779102	0.068712585	0.047549129	4.79E-05	0.004625205	0	0	557.875	435.875	325.5	246	239.25	183.125	207.25	158.75	184.625	128.25	166.75	100.75	114	51.875	51.125	24.625	6.9462218	6.5954528	0.5	1.118034	6.7082038	6.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	-2.1682723	-2.0997777	-2.1621931	-2.0973504	-2.1616476	-2.0967	-5.0188084	-5.3786516	-4.9200706	-5.3726673	-4.888772	-5.1760702	1.158955	1.1370149	246.25	156.375	269.375	206.625	147.5	118.625	52.125	37.875	21.875	13.375	5.625	4.125	0.125	0.5	0	0	0.091431558	0.079180889	0.027141133	0.026771653	0.008605279	1.176206	0.049545467	1.0688057	0.062032763	1.1692849	0.080346845	1.4372983	0.098848365	1.7653873	0.090419061	1.8103273	0.12506706	0.85320377	0.053469729	0.083212785	0.009347295	0.55269569	0.024161747	1.9401083	0.020173574	3.12429	0.14831692	4.0044117	0.16631973	4.4140959	1.2215909	5.0327959	6.6139822	4.9722948	0	0	1.3267037	1.2842474	309.88455	274.18784	411.125	352.125	812.125	636.875	424.25	327.375	152	135.25	52.125	41.625	21.875	14.5	5.625	4.25	0.125	0.5	0	0	565.875	480.5	154.875	120.75	4.5	16.625	0	3.75	0	1.125	0	0.125	0	0	156.188	136.14999	198	114	14	12	58	46
"4,4'-bipyridine"	3-methylbenzoic acid	Yes	OP	c1(-c2ccncc2)ccncc1	O=C(O)c1cc(C)ccc1	0.001	2.3457303	-41582.195	-40948.426	-209023.16	-180549.94	68.084457	-75.372688	-10.07994	-9.7344103	10.07994	9.7344103	-0.59881002	-0.41685	25.134344	21.018345	351.04904	317.61407	351.04904	317.61407	1	1	1	1	0	0	0	0	2	2	12	6	20	18	0	2	2	4	12	10	10	7	27.21928	25.058651	1.3609641	1.3921472	10	8	0	0	0	8	8	0	2	0	0	2	0	0	0	1.829927	2.3725212	-2.2026258	-2.2788603	-0.62265533	-0.58781713	0.7213912	0.63755804	2.1673689	2.2490211	-2.0326467	-2.1679499	-0.53807992	-0.49177468	0.80591482	0.69904935	2.3599093	2.3768134	-1.8658352	-1.9890242	-0.49986199	-0.41819134	0.85431087	0.77312249	2.5094316	2.5513504	11.385656	9.7036562	1	1	0.07692308	0.1	12	6	21	18	0	1	13	10	1	2	1	1	0.07692308	0.1	9	11	0	0	8.2257681	7.5604777	6.5132294	5.6648631	5.6188021	4.809401	6.8115549	5.5604777	5.9663267	4.6983771	3.7708294	2.9990981	2.7380338	2.5713673	3.9663265	3.5436769	0	0	0	0	0.9596805	0.9928897	0.69203836	0.72640705	7	5	10.90208	7.792253	3.0325942	3.9879444	-9.5322781	-11.523096	-1.5757165	-5.6796594	6.11E-05	-1.23E-14	0	0	1.57E+08	8.05E+10	-0.95088822	-2.7728186	1.57E+08	8.05E+10	-13.650018	-9.4918451	7.4492712	3.0237281	5.6036644	11.097814	1.9958699	6.4602399	7.9565611	5.8434367	-0.75213075	-0.75899488	-0.35712081	-0.41007844	0.09636227	0.10367339	2.1152592	2.0669293	-0.72525668	-0.85414499	-0.26386139	-0.29831246	0.16445385	0.1732959	2.2759559	2.1786354	-0.40572703	-0.47910434	-0.21605732	-0.21368495	0.19305076	0.20724915	2.4297993	2.3551476	0.045170281	0.017204659	4.1471233	2.2947936	3.3805799	4.9187646	3.3805799	2.0916965	2.0066223	1.5755579	2.033978	1.8365581	-2.5772731	-1.85755	0	0	6.3168888	4.2130013	4.8670769	3.881639	0.062249959	-0.99534577	14	4.6698728	8.1810503	14	1.2635957	1.03008	0.038180292	3.2013936	8.5917158	8.1000004	4.296875	3.4082839	2.25	2.2857144	5.3706241	5.5951948	2.5553384	2.2441437	1.2859687	1.4463648	1.1436468	1.2556422	2	2	0	1	0	0	1.402	1.918	-1.29498	-1.8282	0.18914808	2.2537937	-41616.898	-41063.898	-208141.09	-179690.89	62.065578	-73.346039	-9.84128	-9.6451597	9.84128	9.6451597	-0.48436999	-0.52237999	4.9122615	3.902669	0	0.16444288	0.26179397	0.87169641	0.74254757	12	6	2	1	1	1	0	0	0.69979686	0.89071107	-0.69979686	-0.89071107	0.11853687	0.32697934	0.37613976	0.36767191	66.983665	15.004698	34.123089	17.061544	0	0	0	0	0	10.324173	0	14.708499	0	0	53.436695	45.466026	0	24.509808	0	0	0	0	0	11.365152	13.566921	0	7.7675405	0.93149751	0.68757242	0.39058763	0.6152603	0.068502493	0.14375429	0.068502493	0.31242761	0.60941237	0.3847397	0	0.16867331	154.54344	102.04208	64.801849	91.310295	11.365152	21.334461	11.365152	46.367134	101.10675	57.098915	0	25.032671	0.42857143	0.40000001	0.75	0.66666669	0.002	2.2536807	-37620.883	-38255.441	-202740.56	-176494	62.247051	-75.553513	-10.05942	-9.8126602	10.05942	9.8126602	-0.74511999	-0.49136001	1078.6625	729.58112	174.23009	190.58623	923.57751	540.57526	1059.5173	728.00079	903.41425	212.19759	141.15398	515.80316	34.094257	1.5804119	165.9086	148.40921	165.9086	148.40921	4	3	0	0	2.6279612	2.3148773	2	1	0.16666667	0	2.1436	1.69322	0	0	33.57106	7.7454643	0	0	0	25.385227	0	30.233366	0	0	0	0	145.80132	70.572739	0	0	0	33.326015	4.7467999	3.8138299	0	23.862217	33.57106	0	0	25.385227	0	6.37115	6.37115	0	139.43016	70.572739	0	7.7454643	0	33.326015	2.4158883	2.249748	1.461054	1.4591824	0.51345599	0.29509166	25.780001	37.299999	0.68129086	0.72192812	4.7004399	4.321928	2.5500309	2.2245147	6.8458409	6.3255587	165.9086	148.40921	225.69269	187.42935	162.75	137.125	182.66962	160.46295	11.365152	0	0	0	148.84908	97.059509	0	14.708499	11.365152	27.133842	0.19694869	5.4185605	0.27579504	0.24381192	2.9714127	2.8977411	2.3835268	2.0171468	0.9470554	1.1084774	0.38167959	0.46454155	0.20736325	0.19880664	0.068712585	0.048538003	4.79E-05	0.005392788	0	0	557.875	426.125	325.5	243.125	239.25	188.125	207.25	166.625	184.625	148	166.75	105.625	114	55.625	51.125	28.5	6.9462218	0.5	0.5	6.5	6.7082038	6.5192022	0.5	1.118034	0.5	0.5	0.70710677	0.70710677	-2.1682723	-2.0585947	-2.1621931	-2.0443769	-2.1616476	-2.033746	-5.0188084	-5.2037349	-4.9200706	-5.1845617	-4.888772	-5.1748896	1.158955	1.1645131	246.25	179	269.375	214.125	147.5	140.375	52.125	46.75	21.875	17.25	5.625	3.875	0.125	0.625	0	0	0.091431558	0.095016614	0.027141133	0.023255814	0.008605279	1.2504904	0.049545467	1.1990354	0.062032763	1.3696629	0.080346845	1.6648248	0.098848365	1.8764578	0.090419061	1.6103327	0.12506706	0.91204768	0.053469729	0.55457705	0.009347295	0.66302377	0.024161747	2.1146455	0.020173574	3.0531223	0.14831692	3.6885462	0.16631973	4.0723929	1.2215909	5.2195187	6.6139822	5.391602	0	0	1.3267037	1.2614437	309.88455	284.19815	411.125	358.5	812.125	662.5	424.25	344	152	155.25	52.125	50.625	21.875	17.875	5.625	3.875	0.125	0.625	0	0	565.875	483.5	154.875	129.875	4.5	14.875	0	3.875	0	0.625	0	0	0	0	156.188	136.14999	198	117	14	11	58	46
"4,4'-bipyridine"	4-methylbenzoic acid	Yes	OP	c1(-c2ccncc2)ccncc1	O=C(O)c1ccc(C)cc1	0.001	2.7964301	-41582.195	-40948.895	-209023.16	-179797.78	68.084457	-75.838829	-10.07994	-9.8258801	10.07994	9.8258801	-0.59881002	-0.46404999	25.134344	21.018345	351.04904	320.60037	351.04904	320.60037	1	1	1	1	0	0	0	0	2	2	12	6	20	18	0	2	2	4	12	10	10	7	27.21928	25.058651	1.3609641	1.3921472	10	8	0	0	0	8	8	0	2	0	0	2	0	0	0	1.829927	2.3101141	-2.2026258	-2.27864	-0.62265533	-0.60994148	0.7213912	0.6534192	2.1673689	2.2438807	-2.0326467	-2.1616442	-0.53807992	-0.51458442	0.80591482	0.71033216	2.3599093	2.3764119	-1.8658352	-1.9878585	-0.49986199	-0.42967278	0.85431087	0.79046726	2.5094316	2.5476093	11.385656	9.7036562	1	1	0.07692308	0.1	12	6	21	18	0	1	13	10	1	2	1	1	0.07692308	0.1	9	11	0	0	8.2257681	7.5604777	6.5132294	5.6648631	5.6188021	4.809401	6.8115549	5.5604777	5.9663267	4.6983771	3.7708294	2.9990981	2.7380338	2.5713673	3.9663265	3.5436769	0	0	0	0	0.9596805	0.99926603	0.69203836	0.72640705	7	6	10.90208	7.6625547	3.0325942	4.0178943	-9.5322781	-11.703471	-1.5757165	-5.8218293	6.11E-05	4.68E-14	0	0	1.57E+08	1.30E+10	-0.95088822	-2.8278949	1.57E+08	1.30E+10	-13.650018	-9.5515213	7.4492712	2.993613	5.6036644	11.088458	1.9958699	6.4728765	7.9565611	5.8816419	-0.75213075	-0.76092237	-0.35712081	-0.42253673	0.09636227	0.10562832	2.1152592	2.061069	-0.72525668	-0.8541218	-0.26386139	-0.30489099	0.16445385	0.17916173	2.2759559	2.1751938	-0.40572703	-0.47876453	-0.21605732	-0.22336918	0.19305076	0.21619597	2.4297993	2.349946	0.045170281	0.014920024	4.1471233	2.2947257	3.3805799	4.9204535	3.3805799	2.0932884	2.0066223	1.5752028	2.033978	1.8361248	-2.5772731	-1.8569556	0	0	6.3168888	4.2130013	4.8670769	3.881639	0.062249959	-0.99534994	14	4.6694822	8.1810503	14	1.2635957	1.030057	0.038180292	3.2019267	8.5917158	8.1000004	4.296875	3.4082839	2.25	2.2857144	5.3706241	5.5951948	2.5553384	2.2441437	1.2859687	1.4463648	1.1436468	1.2556422	2	2	0	1	0	0	1.402	1.881	-1.29498	-1.8282	0.18914808	2.3255525	-41616.898	-41064.078	-208141.09	-178928.86	62.065578	-73.524628	-9.84128	-9.7383804	9.84128	9.7383804	-0.48436999	-0.59603	4.9122615	3.902669	0	0.16444288	0.17459813	0.87169641	0.8294971	12	6	2	1	1	1	0	0	0.69979686	0.89049762	-0.69979686	-0.89049762	0.11853687	0.32704854	0.37613976	0.36776012	66.983665	15.004698	34.123089	17.061544	0	0	0	0	0	10.324173	0	14.708499	0	0	53.436695	43.257484	0	26.718348	0	0	0	0	0	11.365152	13.566921	0	7.7675405	0.93149751	0.68757242	0.39058763	0.6152603	0.068502493	0.14375429	0.068502493	0.31242761	0.60941237	0.3847397	0	0.16867331	154.54344	102.04208	64.801849	91.310295	11.365152	21.334461	11.365152	46.367134	101.10675	57.098915	0	25.032671	0.42857143	0.5	0.75	1	0.002	2.6035209	-37620.883	-38255.641	-202740.56	-175803.05	62.247051	-75.754318	-10.05942	-9.8654499	10.05942	9.8654499	-0.74511999	-0.52181	1078.6625	773.37054	174.23009	134.75313	923.57751	640.19769	1059.5173	771.79022	903.41425	252.89268	141.15398	518.8974	34.094257	1.5804119	165.9086	148.40921	165.9086	148.40921	4	3	0	0	2.6279612	2.3833344	2	1	0.16666667	0	2.1436	1.69322	0	0	33.57106	7.7454643	0	0	0	25.385227	0	30.233366	0	0	0	0	145.80132	70.572739	0	0	0	33.326015	4.7467999	3.8138299	0	23.862217	33.57106	0	0	25.385227	0	6.37115	6.37115	0	139.43016	70.572739	0	7.7454643	0	33.326015	2.4158883	2.4158368	1.461054	1.2841228	0.51345599	0.29508856	25.780001	37.299999	0.68129086	0.72192812	4.7004399	4.321928	2.5500309	2.3442218	6.8458409	6.3056221	165.9086	148.40921	225.69269	187.42935	162.75	136.25	182.66962	159.22061	11.365152	0	0	0	148.84908	97.059509	0	14.708499	11.365152	27.133842	0.19694869	5.8408322	0.27579504	0.2500667	2.9714127	2.9188821	2.3835268	2.0845656	0.9470554	1.1145234	0.38167959	0.45748779	0.20736325	0.19994889	0.068712585	0.043704011	4.79E-05	0.007484135	0	0	557.875	432.375	325.5	246.25	239.25	187.75	207.25	165.625	184.625	146.875	166.75	107.5	114	59.75	51.125	30.25	6.9462218	0.5	0.5	6.5	6.7082038	6.5192022	0.5	1	0.5	0.5	0.70710677	1.118034	-2.1682723	-2.0467517	-2.1621931	-2.0392938	-2.1616476	-2.0254707	-5.0188084	-5.25459	-4.9200706	-5.2545552	-4.888772	-5.1517811	1.158955	1.1657606	246.25	186.75	269.375	220.75	147.5	140.5	52.125	46.625	21.875	16.875	5.625	3.25	0.125	0.875	0	0	0.091431558	0.095872171	0.027141133	0.020377358	0.008605279	1.2561911	0.049545467	1.2327484	0.062032763	1.5230179	0.080346845	1.818468	0.098848365	2.0462432	0.090419061	1.5046934	0.12506706	0.83231711	0.053469729	0.59155208	0.009347295	0.71614516	0.024161747	2.1535623	0.020173574	3.2272201	0.14831692	3.9904416	0.16631973	4.3184867	1.2215909	5.2282104	6.6139822	5.6099572	0	0	1.3267037	1.2577461	309.88455	283.44354	411.125	356.5	812.125	671.125	424.25	351.5	152	154.625	52.125	50.375	21.875	18	5.625	3.375	0.125	0.875	0	0	565.875	484.375	154.875	130.75	4.5	14.125	0	3.75	0	1.125	0	0.125	0	0	156.188	136.14999	198	120	14	11	58	46
"4,4'-bipyridine"	2-nitrobenzamide	Yes	OP	c1(-c2ccncc2)ccncc1	O=[N+]([O-])c1c(C(=O)N)cccc1	0.001	6.6256027	-41582.195	-54203.668	-209023.16	-251577.67	68.084457	-6.9549298	-10.07994	-10.74602	10.07994	10.74602	-0.59881002	-1.1318901	25.134344	20.926758	351.04904	322.53464	351.04904	322.53464	1	1	1	1	0	0	0	0	2	1	12	6	20	18	0	1	2	2	12	12	10	7	27.21928	33.142502	1.3609641	1.8412502	10	7	0	0	0	8	6	0	2	2	0	3	0	0	0	1.829927	2.5854459	-2.2026258	-2.1676178	-0.62265533	-0.58470666	0.7213912	0.64413494	2.1673689	2.2776952	-2.0326467	-2.4576108	-0.53807992	-0.50321871	0.80591482	0.70968896	2.3599093	2.3234222	-1.8658352	-1.8986244	-0.49986199	-0.43669635	0.85431087	0.78885633	2.5094316	2.5275078	11.385656	8.1132421	1	2	0.07692308	0.16666667	12	6	21	18	0	2	13	12	1	2	1	2	0.07692308	0.16666667	9	10	0	0	8.2257681	9.1378279	6.5132294	6.0587096	5.6188021	3.809401	6.8115549	4.5604777	5.9663267	5.6258979	3.7708294	3.1589048	2.7380338	2.0773504	3.9663265	2.9831634	0	0	0	0	0.9596805	1.1898729	0.69203836	0.86057937	7	5	10.90208	14.293278	3.0325942	5.4124789	-9.5322781	-16.835554	-1.5757165	-5.8081474	6.11E-05	0.000129204	0	0	1.57E+08	2.29E+09	-0.95088822	-3.4751968	1.57E+08	2.29E+09	-13.650018	-17.98315	7.4492712	3.9738874	5.6036644	12.146917	1.9958699	10.71493	7.9565611	11.027407	-0.75213075	-0.8160646	-0.35712081	-0.44559866	0.09636227	0.090237387	2.1152592	2.1032467	-0.72525668	-1.3703469	-0.26386139	-0.27061343	0.16445385	0.16303998	2.2759559	2.1583867	-0.40572703	-0.49122706	-0.21605732	-0.20506467	0.19305076	0.22058716	2.4297993	2.3523178	0.045170281	0.044073656	4.1471233	4.7687407	3.3805799	7.1835566	3.3805799	2.3787475	2.0066223	1.1213793	2.033978	1.1213793	-2.5772731	-1.890115	0	0	6.3168888	5.4585238	4.8670769	4.2686186	0.062249959	0	14	14	8.1810503	14	1.2635957	1	0.038180292	0	8.5917158	10.083333	4.296875	4.296875	2.25	2.4930749	5.3706241	6.4012899	2.5553384	2.5998101	1.2859687	1.4517874	1.1436468	1.3868449	2	5	0	2	0	0	1.402	0.78200001	-1.29498	-2.4272299	0.18914808	6.4592452	-41616.898	-54342.645	-208141.09	-249873.31	62.065578	3.5044701	-9.84128	-10.57882	9.84128	10.57882	-0.48436999	-1.26643	4.9122615	4.1123996	1	0.16444288	0.49915338	0.87169641	0.57900065	12	6	2	1	1	2	0	0	0.69979686	1.308681	-0.69979686	-1.308681	0.11853687	0.21652886	0.37613976	0.27942193	66.983665	12.254904	34.123089	21.089579	0	2.2085397	0	17.238026	0	0	0	19.649082	0	0	53.436695	12.254904	0	24.509808	0	0	0	0	0	11.365152	47.497971	0	6.6511192	0.93149751	0.54823142	0.39058763	0.5565449	0.068502493	0.33148324	0.068502493	0.45176858	0.60941237	0.44345507	0	0.12028533	154.54344	89.555756	64.801849	90.913803	11.365152	54.14909	11.365152	73.798172	101.10675	72.440132	0	19.649082	0.42857143	0.40000001	0.75	0.66666669	0.002	6.2563767	-37620.883	-48984.035	-202740.56	-243008.92	62.247051	-19.508221	-10.05942	-10.04003	10.05942	10.04003	-0.74511999	-1.21279	1078.6625	851.1109	174.23009	408.85794	923.57751	474.26108	1059.5173	819.10278	903.41425	407.45297	141.15398	407.30618	34.094257	36.351753	165.9086	163.35393	165.9086	163.35393	4	3	0	1	2.6279612	2.2633994	2	1	0.16666667	0.083333336	2.1436	0.69370002	0	32.897186	33.57106	12.344399	0	0	0	50.935009	0	27.047791	0	0	0	0	145.80132	70.572739	0	0	0	2.7567475	4.7467999	4.1614299	0	30.947832	33.57106	0	0	50.935009	0	3.185575	6.37115	35.653934	139.43016	70.572739	0	5.2587838	0	0	2.4158883	1.9847109	1.461054	1.6159436	0.51345599	0.41666481	25.780001	88.910004	0.68129086	0.65002245	4.7004399	4.5849624	2.5500309	2.2819316	6.8458409	6.8899331	165.9086	163.35393	225.69269	193.05133	162.75	139.625	182.66962	166.9099	11.365152	13.566921	0	17.742489	148.84908	76.170105	0	46.880581	11.365152	31.30941	0.19694869	5.0558538	0.27579504	0.123343	2.9714127	2.9921572	2.3835268	2.4681861	0.9470554	1.6658821	0.38167959	0.87965935	0.20736325	0.38592207	0.068712585	0.1280261	4.79E-05	0.044424273	0	0.010351541	557.875	428.5	325.5	229.875	239.25	165.25	207.25	140	184.625	117.25	166.75	91.75	114	54	51.125	27.625	6.9462218	1.8708287	0.5	0.5	6.7082038	1.5	0.5	0.70710677	0.5	0.5	0.70710677	0.5	-2.1682723	-2.2940843	-2.1621931	-2.2879503	-2.1616476	-2.2837274	-5.0188084	-6.5603542	-4.9200706	-6.4750438	-4.888772	-6.4028258	1.158955	1.168588	246.25	160.875	269.375	221.625	147.5	192.75	52.125	84.375	21.875	29.5	5.625	10.25	0.125	3.75	0	0.875	0.091431558	0.22163388	0.027141133	0.08392857	0.008605279	1.5142655	0.049545467	1.5502462	0.062032763	1.7583662	0.080346845	2.0697594	0.098848365	2.3855202	0.090419061	2.4948964	0.12506706	1.5629469	0.053469729	0.85627556	0.009347295	0.60167998	0.024161747	1.5141116	0.020173574	2.1461599	0.14831692	2.6936998	0.16631973	3.3766644	1.2215909	4.0972476	6.6139822	5.150949	0	4.9618278	1.3267037	1.2784475	309.88455	294.98669	411.125	377.125	812.125	801.875	424.25	509.625	152	278	52.125	108.25	21.875	36.625	5.625	11.75	0.125	3.75	0	0.875	565.875	641	154.875	288	4.5	85.25	0	23.875	0	7.125	0	1.5	0	0	156.188	166.136	198	188	14	16	58	56
"4,4'-bipyridine"	3-nitrobenzamide	Yes	OP	c1(-c2ccncc2)ccncc1	O=[N+]([O-])c1cc(C(=O)N)ccc1	0.001	1.6988782	-41582.195	-54207.766	-209023.16	-243884.5	68.084457	-11.21342	-10.07994	-10.84908	10.07994	10.84908	-0.59881002	-1.3331	25.134344	20.926758	351.04904	323.77954	351.04904	323.77954	1	1	1	1	0	0	0	0	2	1	12	6	20	18	0	1	2	2	12	12	10	7	27.21928	33.142502	1.3609641	1.8412502	10	7	0	0	0	8	6	0	2	2	0	3	0	0	0	1.829927	2.4419808	-2.2026258	-2.173847	-0.62265533	-0.62150639	0.7213912	0.67570043	2.1673689	2.25317	-2.0326467	-2.4579301	-0.53807992	-0.55475259	0.80591482	0.71831417	2.3599093	2.3223822	-1.8658352	-1.8940754	-0.49986199	-0.46047983	0.85431087	0.82815611	2.5094316	2.5200059	11.385656	8.1132421	1	2	0.07692308	0.16666667	12	6	21	18	0	2	13	12	1	2	1	2	0.07692308	0.16666667	9	10	0	0	8.2257681	9.1378279	6.5132294	6.0587096	5.6188021	3.809401	6.8115549	4.5604777	5.9663267	5.6090608	3.7708294	3.1529217	2.7380338	2.0713673	3.9663265	2.9663265	0	0	0	0	0.9596805	1.1782695	0.69203836	0.86057937	7	6	10.90208	24.679375	3.0325942	5.3885832	-9.5322781	-0.70969123	-1.5757165	8.9730453	6.11E-05	4.72E-14	0	0	1.57E+08	2.36E+12	-0.95088822	-2.6661816	1.57E+08	2.36E+12	-13.650018	-14.872872	7.4492712	3.9061027	5.6036644	7.9298868	1.9958699	6.411644	7.9565611	9.6827364	-0.75213075	-0.81673664	-0.35712081	-0.45229775	0.09636227	0.10782415	2.1152592	2.0880406	-0.72525668	-1.3703321	-0.26386139	-0.30003044	0.16445385	0.17246847	2.2759559	2.1528516	-0.40572703	-0.49124217	-0.21605732	-0.21768905	0.19305076	0.22797954	2.4297993	2.3436308	0.045170281	0	4.1471233	4.8324347	3.3805799	7.4588933	3.3805799	2.7959349	2.0066223	1.0204688	2.033978	1.0204688	-2.5772731	-1.8200525	0	0	6.3168888	5.452817	4.8670769	4.2678523	0.062249959	0	14	14	8.1810503	14	1.2635957	1	0.038180292	0	8.5917158	10.083333	4.296875	4.296875	2.25	2.7777777	5.3706241	6.4012899	2.5553384	2.5998101	1.2859687	1.6175778	1.1436468	1.3868449	2	5	0	2	0	0	1.402	0.82099998	-1.29498	-2.4272299	0.18914808	4.3118911	-41616.898	-54342.438	-208141.09	-242604.73	62.065578	3.4693201	-9.84128	-10.63514	9.84128	10.63514	-0.48436999	-1.46163	4.9122615	4.1086617	1	0.16444288	0.24669982	0.87169641	0.75330019	12	6	2	1	1	2	0	0	0.69979686	1.2539902	-0.69979686	-1.2539902	0.11853687	0.21679081	0.37613976	0.2917538	66.983665	26.718348	34.123089	21.089579	0	0	0	17.238026	0	12.949531	0	6.6995511	0	0	53.436695	12.254904	0	12.254904	0	0	0	0	0	11.365152	47.497971	0	6.6511192	0.93149751	0.54823142	0.39058763	0.48152435	0.068502493	0.33148324	0.068502493	0.45176858	0.60941237	0.51847565	0	0.12028533	154.54344	89.555756	64.801849	78.658897	11.365152	54.14909	11.365152	73.798172	101.10675	84.69503	0	19.649082	0.42857143	0.5	0.75	1	0.002	1.7068863	-37620.883	-48986.438	-202740.56	-236079.95	62.247051	-22.33033	-10.05942	-10.13313	10.05942	10.13313	-0.74511999	-1.4018	1078.6625	1092.3618	174.23009	269.48547	923.57751	822.8764	1059.5173	1092.3618	903.41425	646.61633	141.15398	445.74557	34.094257	0	165.9086	163.35393	165.9086	163.35393	4	3	0	1	2.6279612	2.5641971	2	1	0.16666667	0.83333331	2.1436	0.69370002	0	32.897186	33.57106	12.344399	0	0	0	50.935009	0	27.047791	0	0	0	0	145.80132	70.572739	0	0	0	2.7567475	4.7467999	4.1614299	0	30.947832	33.57106	0	0	50.935009	0	3.185575	6.37115	35.653934	139.43016	70.572739	0	5.2587838	0	0	2.4158883	2.1412246	1.461054	1.5986793	0.51345599	0	25.780001	88.910004	0.68129086	0.65002245	4.7004399	4.5849624	2.5500309	2.4735358	6.8458409	6.8644905	165.9086	163.35393	225.69269	193.05133	162.75	141	182.66962	166.01479	11.365152	13.566921	0	17.742489	148.84908	76.170105	0	46.880581	11.365152	31.30941	0.19694869	3.694813	0.27579504	0.1511718	2.9714127	3.0448763	2.3835268	2.6669593	0.9470554	1.9885854	0.38167959	0.75326246	0.20736325	0.33807263	0.068712585	0.13816914	4.79E-05	0.053839933	0	0.010915558	557.875	475.625	325.5	274.75	239.25	193.25	207.25	153	184.625	122.875	166.75	99.375	114	74.375	51.125	50.125	6.9462218	0.5	0.5	0.5	6.7082038	0.70710677	0.5	0.5	0.5	0.70710677	0.70710677	0.5	-2.1682723	-2.3575728	-2.1621931	-2.3566287	-2.1616476	-2.3411868	-5.0188084	-6.4468808	-4.9200706	-6.4282165	-4.888772	-6.37819	1.158955	1.1805631	246.25	194.25	269.375	262.125	147.5	204.875	52.125	71.375	21.875	27.5	5.625	10.875	0.125	4.125	0	0.875	0.091431558	0.17464425	0.027141133	0.080065362	0.008605279	0.57567871	0.049545467	0.5267629	0.062032763	0.5408482	0.080346845	0.61664093	0.098848365	0.73467475	0.090419061	0.62274456	0.12506706	0.22062442	0.053469729	0.32326806	0.009347295	0.50560689	0.024161747	0.78861183	0.020173574	1.1112779	0.14831692	2.2359369	0.16631973	3.1721296	1.2215909	4.4620953	6.6139822	4.9775376	0	5.9688025	1.3267037	1.2664576	309.88455	298.47034	411.125	378	812.125	851.875	424.25	552.25	152	288	52.125	93.125	21.875	33.75	5.625	12.25	0.125	4.125	0	0.875	565.875	657.625	154.875	290.125	4.5	83.125	0	21.75	0	6.25	0	1.375	0	0	156.188	166.136	198	197	14	15	58	56
"4,4'-bipyridine"	4-nitrobenzamide	Yes	OP	c1(-c2ccncc2)ccncc1	O=[N+]([O-])c1ccc(C(=O)N)cc1	0.001	4.8000274	-41582.195	-54207.488	-209023.16	-241813.5	68.084457	-10.93392	-10.07994	-10.79514	10.07994	10.79514	-0.59881002	-1.4876699	25.134344	20.926758	351.04904	324.35437	351.04904	324.35437	1	1	1	1	0	0	0	0	2	1	12	6	20	18	0	1	2	2	12	12	10	7	27.21928	33.142502	1.3609641	1.8412502	10	7	0	0	0	8	6	0	2	2	0	3	0	0	0	1.829927	2.3313606	-2.2026258	-2.1757815	-0.62265533	-0.64740723	0.7213912	0.69959992	2.1673689	2.2460606	-2.0326467	-2.4579799	-0.53807992	-0.56862271	0.80591482	0.73025155	2.3599093	2.3220718	-1.8658352	-1.8926876	-0.49986199	-0.48018011	0.85431087	0.85949534	2.5094316	2.5178497	11.385656	8.1132421	1	2	0.07692308	0.16666667	12	6	21	18	0	2	13	12	1	2	1	2	0.07692308	0.16666667	9	10	0	0	8.2257681	9.1378279	6.5132294	6.0587096	5.6188021	3.809401	6.8115549	4.5604777	5.9663267	5.6090608	3.7708294	3.1529217	2.7380338	2.0713673	3.9663265	2.9663265	0	0	0	0	0.9596805	1.1761841	0.69203836	0.86057937	7	7	10.90208	30.504381	3.0325942	5.3559251	-9.5322781	5.5444455	-1.5757165	15.26415	6.11E-05	9.53E-15	0	0	1.57E+08	7.41E+09	-0.95088822	-2.7887733	1.57E+08	7.41E+09	-13.650018	-15.445604	7.4492712	3.9600785	5.6036644	7.9010439	1.9958699	5.9242277	7.9565611	9.7197046	-0.75213075	-0.81670791	-0.35712081	-0.4464919	0.09636227	0.11016829	2.1152592	2.0816998	-0.72525668	-1.37033	-0.26386139	-0.30069253	0.16445385	0.17799145	2.2759559	2.1499765	-0.40572703	-0.49113113	-0.21605732	-0.22696163	0.19305076	0.23406	2.4297993	2.3393211	0.045170281	0	4.1471233	4.8434176	3.3805799	7.5103564	3.3805799	2.8808727	2.0066223	1.0043944	2.033978	1.0043944	-2.5772731	-1.8078282	0	0	6.3168888	5.4564285	4.8670769	4.2683372	0.062249959	0	14	14	8.1810503	14	1.2635957	1	0.038180292	0	8.5917158	10.083333	4.296875	4.296875	2.25	2.7777777	5.3706241	6.4012899	2.5553384	2.5998101	1.2859687	1.6175778	1.1436468	1.3868449	2	5	0	2	0	0	1.402	0.78399998	-1.29498	-2.4272299	0.18914808	4.4349551	-41616.898	-54344.547	-208141.09	-240511.95	62.065578	1.3591599	-9.84128	-10.57996	9.84128	10.57996	-0.48436999	-1.35111	4.9122615	4.1086617	1	0.16444288	0.13974147	0.87169641	0.86025852	12	6	2	1	1	2	0	0	0.69979686	1.2364148	-0.69979686	-1.2364148	0.11853687	0.21931531	0.37613976	0.29590288	66.983665	26.718348	34.123089	21.089579	0	0	0	17.238026	0	12.949531	0	6.6995511	0	0	53.436695	24.509808	0	0	0	0	0	0	0	11.365152	47.497971	0	6.6511192	0.93149751	0.54823142	0.39058763	0.48152435	0.068502493	0.33148324	0.068502493	0.45176858	0.60941237	0.51847565	0	0.12028533	154.54344	89.555756	64.801849	78.658897	11.365152	54.14909	11.365152	73.798172	101.10675	84.69503	0	19.649082	0.42857143	0.42857143	0.75	0.75	0.002	4.4665523	-37620.883	-48985.449	-202740.56	-233897.09	62.247051	-21.339161	-10.05942	-10.20824	10.05942	10.20824	-0.74511999	-1.60325	1078.6625	1222.7729	174.23009	170.87209	923.57751	1051.9009	1059.5173	1222.7729	903.41425	352.40723	141.15398	870.36572	34.094257	0	165.9086	163.35393	165.9086	163.35393	4	4	0	1	2.6279612	2.7129455	2	1	0.16666667	0.083333336	2.1436	0.69370002	0	32.897186	33.57106	12.344399	0	0	0	50.935009	0	27.047791	0	0	0	0	145.80132	70.572739	0	0	0	2.7567475	4.7467999	4.1614299	0	30.947832	33.57106	0	0	50.935009	0	3.185575	6.37115	35.653934	139.43016	70.572739	0	5.2587838	0	0	2.4158883	2.401618	1.461054	1.3493451	0.51345599	0	25.780001	88.910004	0.68129086	0.65002245	4.7004399	4.5849624	2.5500309	2.6133058	6.8458409	6.8320513	165.9086	163.35393	225.69269	193.05133	162.75	141.25	182.66962	164.69667	11.365152	13.566921	0	17.742489	148.84908	76.170105	0	46.880581	11.365152	31.30941	0.19694869	3.5784836	0.27579504	0.16889441	2.9714127	3.1004405	2.3835268	2.827431	0.9470554	2.2697856	0.38167959	0.70395321	0.20736325	0.27885354	0.068712585	0.09179344	4.79E-05	0.040896963	0	0.007388825	557.875	465.875	325.5	272.5	239.25	188.875	207.25	143.25	184.625	110.375	166.75	86.625	114	71.375	51.125	52.5	6.9462218	0.5	0.5	0.5	6.7082038	1	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.1682723	-2.3218033	-2.1621931	-2.3133585	-2.1616476	-2.3071356	-5.0188084	-6.5177035	-4.9200706	-6.3663292	-4.888772	-6.2670679	1.158955	1.180208	246.25	196.25	269.375	284.5	147.5	231.75	52.125	61.625	21.875	22.25	5.625	7	0.125	2.875	0	0.75	0.091431558	0.1482462	0.027141133	0.05322862	0.008605279	0.46934873	0.049545467	0.40426195	0.062032763	0.34260961	0.080346845	0.26820734	0.098848365	0.24410039	0.090419061	0.33411768	0.12506706	0.30066925	0.053469729	0.34473112	0.009347295	0.38709337	0.024161747	0.38656434	0.020173574	0.47702849	0.14831692	1.8248966	0.16631973	3.3124638	1.2215909	5.7887697	6.6139822	6.4371548	0	6.2822728	1.3267037	1.2640395	309.88455	297.06348	411.125	375.5	812.125	879	424.25	598.375	152	310.875	52.125	80.875	21.875	28	5.625	7.625	0.125	2.875	0	0.75	565.875	682.75	154.875	313.875	4.5	79.125	0	19.25	0	5.75	0	0.625	0	0	156.188	166.136	198	206	14	15	58	56
"4,4'-bipyridine"	2-hydroxybenzamide	Yes	OP	c1(-c2ccncc2)ccncc1	O=C(N)c1c(O)cccc1	0.001	3.8896804	-41582.195	-42444.27	-209023.16	-186099.22	68.084457	-62.451	-10.07994	-9.2981997	10.07994	9.2981997	-0.59881002	-0.26249	25.134344	19.691551	351.04904	304.73099	351.04904	304.73099	1	1	1	1	0	0	0	0	2	2	12	6	20	17	0	2	2	4	12	10	10	6	27.21928	28.183899	1.3609641	1.6578765	10	7	0	0	0	8	7	0	2	1	0	2	0	0	0	1.829927	2.4522195	-2.2026258	-2.2027767	-0.62265533	-0.65055907	0.7213912	0.69603491	2.1673689	2.2059813	-2.0326467	-2.4557157	-0.53807992	-0.58408511	0.80591482	0.73457515	2.3599093	2.3302615	-1.8658352	-1.8849934	-0.49986199	-0.47917178	0.85431087	0.85186768	2.5094316	2.5167747	11.385656	7.950449	1	1	0.07692308	0.1	12	6	21	17	0	1	13	10	1	2	1	1	0.07692308	0.1	9	10	0	0	8.2257681	7.5604777	6.5132294	5.2422132	5.6188021	3.809401	6.8115549	4.5604777	5.9663267	4.7152143	3.7708294	2.7937562	2.7380338	2.0773504	3.9663265	2.9831634	0	0	0	0	0.9596805	1.0745387	0.69203836	0.77186263	7	5	10.90208	2.1701744	3.0325942	3.8158994	-9.5322781	-18.695351	-1.5757165	-14.114732	6.11E-05	-9.68E-08	0	0	1.57E+08	6.13E+11	-0.95088822	-1.8096623	1.57E+08	6.13E+11	-13.650018	-14.03807	7.4492712	4.2734489	5.6036644	10.281421	1.9958699	8.1955576	7.9565611	4.5806184	-0.75213075	-0.81692779	-0.35712081	-0.45078516	0.09636227	0.11772886	2.1152592	2.0157318	-0.72525668	-1.3703424	-0.26386139	-0.31586617	0.16445385	0.16726157	2.2759559	2.1292465	-0.40572703	-0.43142635	-0.21605732	-0.22720179	0.19305076	0.24721609	2.4297993	2.3062906	0.045170281	0.033031844	4.1471233	2.7533557	3.3805799	8.1365528	3.3805799	1.5079808	2.0066223	0.55775636	2.033978	0.54074097	-2.5772731	-1.0849361	0	0	6.3168888	4.4700727	4.8670769	3.7937014	0.062249959	-0.17911328	14	7.6611552	8.1810503	14	1.2635957	1.6000682	0.038180292	0.11766513	8.5917158	8.1000004	4.296875	3.4082839	2.25	1.9911112	5.3706241	5.2554688	2.5553384	2.0894046	1.2859687	1.1643749	1.1436468	1.09808	2	3	0	3	0	0	1.402	0.53899997	-1.29498	-1.27505	0.18914808	3.0096235	-41616.898	-42560.477	-208141.09	-185013.75	62.065578	-61.48032	-9.84128	-9.22682	9.84128	9.22682	-0.48436999	-0.25106999	4.9122615	3.7460229	0	0.16444288	0.34968573	0.87169641	0.70147949	12	6	2	1	1	1	0	0	0.69979686	1.1908956	-0.69979686	-1.1908956	0.11853687	0.21159612	0.37613976	0.3071546	66.983665	0	34.123089	27.728603	0	0	0	17.238026	0	10.324173	0	12.949531	0	0	53.436695	24.509808	0	24.509808	0	0	0	0	0	11.365152	13.566921	0	14.418659	0.93149751	0.64708531	0.39058763	0.53017259	0.068502493	0.19267774	0.068502493	0.35291472	0.60941237	0.46982741	0	0.16023697	154.54344	93.986244	64.801849	77.005196	11.365152	27.98558	11.365152	51.259285	101.10675	68.240334	0	23.273705	0.42857143	0.40000001	0.75	0.66666669	0.002	3.7320609	-37620.883	-38898.391	-202740.56	-181160.22	62.247051	-60.322788	-10.05942	-9.3098297	10.05942	9.3098297	-0.74511999	-0.30709001	1078.6625	631.0509	174.23009	215.16501	923.57751	431.62714	1059.5173	615.30969	903.41425	245.57936	141.15398	367.08542	34.094257	18.386112	165.9086	145.24553	165.9086	145.24553	4	3	0	0	2.6279612	2.1451285	2	1	0.16666667	0.80000001	2.1436	0.49110001	0	58.282413	33.57106	5.2587838	0	0	0	0	0	27.047791	0	0	0	0	145.80132	70.572739	0	0	0	5.2434282	4.7467999	3.6624701	0	23.862217	33.57106	25.385227	0	0	0	8.4290028	6.37115	32.897186	139.43016	70.572739	0	5.2587838	0	0	2.4158883	2.0326231	1.461054	1.4519049	0.51345599	0.36942244	25.780001	63.32	0.68129086	0.72192812	4.7004399	4.321928	2.5500309	2.1508632	6.8458409	6.3392239	165.9086	145.24553	225.69269	177.67151	162.75	127.625	182.66962	151.4581	11.365152	13.566921	0	17.742489	148.84908	73.901039	0	12.949531	11.365152	44.876331	0.19694869	4.5806756	0.27579504	0.12456848	2.9714127	3.0559583	2.3835268	2.4315512	0.9470554	1.4358132	0.38167959	0.78242755	0.20736325	0.39143828	0.068712585	0.14135075	4.79E-05	0.045144577	0	0.010051499	557.875	376.75	325.5	211.125	239.25	154	207.25	135.75	184.625	117.625	166.75	95.25	114	53.125	51.125	23.5	6.9462218	0.5	0.5	0.5	6.7082038	0.70710677	0.5	0.5	0.5	0.70710677	0.70710677	0.5	-2.1682723	-2.2211437	-2.1621931	-2.2143619	-2.1616476	-2.207124	-5.0188084	-6.5745268	-4.9200706	-6.5252652	-4.888772	-6.4645014	1.158955	1.1542665	246.25	170.375	269.375	202	147.5	137.5	52.125	64.75	21.875	27.875	5.625	9.75	0.125	3.375	0	0.875	0.091431558	0.22808442	0.027141133	0.080110498	0.008605279	1.462903	0.049545467	1.3723232	0.062032763	1.568203	0.080346845	1.8491687	0.098848365	2.0280559	0.090419061	1.9423763	0.12506706	1.0128306	0.053469729	0.58150959	0.009347295	0.67278636	0.024161747	1.6649978	0.020173574	2.3938844	0.14831692	2.7805481	0.16631973	3.0448198	1.2215909	3.8510437	6.6139822	5.2324581	0	5.078651	1.3267037	1.2449766	309.88455	269.58337	411.125	335.625	812.125	728.75	424.25	437.5	152	221.375	52.125	91	21.875	35.125	5.625	10.875	0.125	3.375	0	0.875	565.875	558.375	154.875	235.5	4.5	83.875	0	26.25	0	7.25	0	1.125	0	0	156.188	137.138	198	114	14	12	58	46
"4,4'-bipyridine"	4-hydroxybenzamide	Yes	OP	c1(-c2ccncc2)ccncc1	O=C(N)c1ccc(O)cc1	0.001	2.4667902	-41582.195	-42442.207	-209023.16	-181896.86	68.084457	-60.39048	-10.07994	-9.4400101	10.07994	9.4400101	-0.59881002	-0.2448	25.134344	19.691551	351.04904	304.56046	351.04904	304.56046	1	1	1	1	0	0	0	0	2	2	12	6	20	17	0	2	2	4	12	10	10	6	27.21928	28.183899	1.3609641	1.6578765	10	7	0	0	0	8	7	0	2	1	0	2	0	0	0	1.829927	2.3101141	-2.2026258	-2.201519	-0.62265533	-0.66262192	0.7213912	0.69965345	2.1673689	2.1946325	-2.0326467	-2.4577262	-0.53807992	-0.59936774	0.80591482	0.76334256	2.3599093	2.3288004	-1.8658352	-1.8815364	-0.49986199	-0.48963791	0.85431087	0.8535735	2.5094316	2.5106704	11.385656	7.950449	1	1	0.07692308	0.1	12	6	21	17	0	1	13	10	1	2	1	1	0.07692308	0.1	9	10	0	0	8.2257681	7.5604777	6.5132294	5.2422132	5.6188021	3.809401	6.8115549	4.5604777	5.9663267	4.6983771	3.7708294	2.7877734	2.7380338	2.0713673	3.9663265	2.9663265	0	0	0	0	0.9596805	1.0651495	0.69203836	0.77186263	7	6	10.90208	1.1548611	3.0325942	3.8026736	-9.5322781	-19.90638	-1.5757165	-14.8869	6.11E-05	-9.10E-15	0	0	1.57E+08	4.59E+09	-0.95088822	-1.9877877	1.57E+08	4.59E+09	-13.650018	-16.98628	7.4492712	4.3589072	5.6036644	6.0690908	1.9958699	7.8801799	7.9565611	5.0194798	-0.75213075	-0.81690359	-0.35712081	-0.46728563	0.09636227	0.1303679	2.1152592	2.0074322	-0.72525668	-1.3703295	-0.26386139	-0.33330122	0.16445385	0.16353467	2.2759559	2.1231315	-0.40572703	-0.4320704	-0.21605732	-0.23780872	0.19305076	0.26457673	2.4297993	2.3000646	0.045170281	0	4.1471233	2.8099585	3.3805799	8.1847572	3.3805799	1.7553785	2.0066223	0.51300567	2.033978	0.50539142	-2.5772731	-1.0513862	0	0	6.3168888	4.4669895	4.8670769	3.7932873	0.062249959	-0.074717127	14	8.0928545	8.1810503	14	1.2635957	1.3043088	0.038180292	0.046295639	8.5917158	8.1000004	4.296875	3.4082839	2.25	2.2857144	5.3706241	5.2554688	2.5553384	2.0894046	1.2859687	1.336655	1.1436468	1.09808	2	3	0	3	0	0	1.402	0.54100001	-1.29498	-1.27505	0.18914808	2.6091383	-41616.898	-42557.301	-208141.09	-181207.13	62.065578	-58.82032	-9.84128	-9.2710896	9.84128	9.2710896	-0.48436999	-0.41249999	4.9122615	3.7422845	0	0.16444288	0.17250219	0.87169641	0.82749778	12	6	2	1	1	1	0	0	0.69979686	1.1499745	-0.69979686	-1.1499745	0.11853687	0.21696487	0.37613976	0.31814507	66.983665	2.2085397	34.123089	25.520063	0	0	0	17.238026	0	23.273705	0	0	0	0	53.436695	49.019615	0	0	0	0	0	0	0	11.365152	13.566921	0	14.418659	0.93149751	0.64708531	0.39058763	0.53017259	0.068502493	0.19267774	0.068502493	0.35291472	0.60941237	0.46982741	0	0.16023697	154.54344	93.986244	64.801849	77.005196	11.365152	27.98558	11.365152	51.259285	101.10675	68.240334	0	23.273705	0.42857143	0.5	0.75	1	0.002	2.6525288	-37620.883	-38897.949	-202740.56	-176888.45	62.247051	-59.891529	-10.05942	-9.4503202	10.05942	9.4503202	-0.74511999	-0.33405	1078.6625	771.78412	174.23009	133.13446	923.57751	638.64972	1059.5173	771.78412	903.41425	232.62904	141.15398	539.15509	34.094257	0	165.9086	145.24553	165.9086	145.24553	4	3	0	0	2.6279612	2.3722968	2	1	0.16666667	0.80000001	2.1436	0.49110001	0	58.282413	33.57106	5.2587838	0	0	0	0	0	27.047791	0	0	0	0	145.80132	70.572739	0	0	0	5.2434282	4.7467999	3.6624701	0	23.862217	33.57106	25.385227	0	0	0	8.4290028	6.37115	32.897186	139.43016	70.572739	0	5.2587838	0	0	2.4158883	2.2811782	1.461054	1.3244445	0.51345599	0	25.780001	63.32	0.68129086	0.72192812	4.7004399	4.321928	2.5500309	2.3442218	6.8458409	6.3056221	165.9086	145.24553	225.69269	177.67151	162.75	128.75	182.66962	151.72018	11.365152	13.566921	0	17.742489	148.84908	73.901039	0	12.949531	11.365152	44.876331	0.19694869	3.1693769	0.27579504	0.14660178	2.9714127	3.1302712	2.3835268	2.7731299	0.9470554	1.6676271	0.38167959	0.70472854	0.20736325	0.31393161	0.068712585	0.10489894	4.79E-05	0.042204056	0	0.005407197	557.875	385.875	325.5	224.75	239.25	160.625	207.25	130.75	184.625	107.25	166.75	88.375	114	63.875	51.125	36.25	6.9462218	2.0615528	0.5	2.236068	6.7082038	0.5	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.1682723	-2.0701549	-2.1621931	-2.0639992	-2.1616476	-2.0584099	-5.0188084	-6.2391572	-4.9200706	-6.1932583	-4.888772	-6.0607018	1.158955	1.1636132	246.25	182.5	269.375	226.5	147.5	145.75	52.125	52	21.875	23.625	5.625	8.5	0.125	3.375	0	0.625	0.091431558	0.18832685	0.027141133	0.070745699	0.008605279	0.4272157	0.049545467	0.44155416	0.062032763	0.49758145	0.080346845	0.53041881	0.098848365	0.52117985	0.090419061	0.46271065	0.12506706	0.278988	0.053469729	0.59329468	0.009347295	0.40512177	0.024161747	0.67505395	0.020173574	1.2627724	0.14831692	1.8525373	0.16631973	2.6920204	1.2215909	4.7330136	6.6139822	5.6137309	0	5.6866541	1.3267037	1.2339022	309.88455	271.29379	411.125	334.75	812.125	765.875	424.25	486.625	152	226.375	52.125	75	21.875	30.25	5.625	9.25	0.125	3.375	0	0.625	565.875	583.375	154.875	260.125	4.5	80.625	0	23	0	6.625	0	0.75	0	0	156.188	137.138	198	120	14	11	58	46
"4,4'-bipyridine"	3-fluorobenzamide	Yes	OP	c1(-c2ccncc2)ccncc1	Fc1cc(C(=O)N)ccc1	0.001	4.4164662	-41582.195	-45919.102	-209023.16	-185219.08	68.084457	-60.394169	-10.07994	-9.8544302	10.07994	9.8544302	-0.59881002	-0.41973001	25.134344	18.779758	351.04904	302.57086	351.04904	302.57086	1	1	1	1	0	0	0	0	2	1	12	6	20	16	0	1	2	2	12	10	10	7	27.21928	28.838741	1.3609641	1.8024213	10	7	0	0	1	8	6	0	2	1	0	1	0	0	0	1.829927	2.3725212	-2.2026258	-2.1795719	-0.62265533	-0.68838459	0.7213912	0.68023324	2.1673689	2.1964631	-2.0326467	-2.4584787	-0.53807992	-0.51509184	0.80591482	0.77546245	2.3599093	2.2551029	-1.8658352	-1.8710064	-0.49986199	-0.49955964	0.85431087	0.85429859	2.5094316	2.4999037	11.385656	8.0602417	1	1	0.07692308	0.1	12	6	21	16	0	1	13	10	1	2	1	1	0.07692308	0.1	9	9	0	0	8.2257681	7.5604777	6.5132294	5.1729641	5.6188021	3.809401	6.8115549	4.5604777	5.9663267	4.6983771	3.7708294	2.7531488	2.7380338	2.0713673	3.9663265	2.9663265	0	0	0	0	0.9596805	1.1108104	0.69203836	0.80752075	7	5	10.90208	1.4656918	3.0325942	3.8225718	-9.5322781	-17.946651	-1.5757165	-13.723841	6.11E-05	0.000605328	0	0	1.57E+08	1.47E+10	-0.95088822	-1.1501082	1.57E+08	1.47E+10	-13.650018	-11.24796	7.4492712	3.8103621	5.6036644	4.6808038	1.9958699	7.5559936	7.9565611	4.2228112	-0.75213075	-0.81678796	-0.35712081	-0.44621044	0.09636227	0.073166974	2.1152592	1.9877093	-0.72525668	-1.3703325	-0.26386139	-0.25552505	0.16445385	0.21281806	2.2759559	2.0563865	-0.40572703	-0.42886415	-0.21605732	-0.21586189	0.19305076	0.19327648	2.4297993	2.2691174	0.045170281	0.013010414	4.1471233	2.3481956	3.3805799	6.7825165	3.3805799	2.1605244	2.0066223	1.0793904	2.033978	1.0793904	-2.5772731	-1.4772167	0	0	6.3168888	4.4066896	4.8670769	3.6452587	0.062249959	0	14	14	8.1810503	14	1.2635957	1	0.038180292	0	8.5917158	8.1000004	4.296875	3.4082839	2.25	2.2857144	5.3706241	5.1411953	2.5553384	2.0375628	1.2859687	1.3000227	1.1436468	1.0475509	2	2	0	2	0	0	1.402	1.039	-1.29498	-1.93198	0.18914808	3.6127582	-41616.898	-45854.246	-208141.09	-184585.7	62.065578	-60.72636	-9.84128	-9.78195	9.84128	9.78195	-0.48436999	-0.53845	4.9122615	3.6606224	0	0.16444288	0.25841072	0.87169641	0.75827903	12	6	2	1	1	1	0	0	0.69979686	0.98730266	-0.69979686	-0.98730266	0.11853687	0.25279963	0.37613976	0.37056294	66.983665	2.2085397	34.123089	17.061544	0	9.0208454	0	17.238026	0	12.949531	0	0	0	0	53.436695	36.764713	0	12.254904	0	0	0	0	11.908636	11.365152	13.566921	0	6.6511192	0.93149751	0.67716181	0.39058763	0.58117402	0.068502493	0.23009294	0.068502493	0.32283816	0.60941237	0.41882598	0	0.092745222	154.54344	94.548569	64.801849	81.146294	11.365152	32.126675	11.365152	45.076206	101.10675	58.478485	0	12.949531	0.42857143	0.40000001	0.75	0.66666669	0.002	4.1265817	-37620.883	-41918.426	-202740.56	-178435.5	62.247051	-57.612	-10.05942	-9.90271	10.05942	9.90271	-0.74511999	-0.47849	1078.6625	742.46002	174.23009	190.27182	923.57751	558.33264	1059.5173	736.31555	903.41425	334.21799	141.15398	397.04257	34.094257	11.199457	165.9086	139.62477	165.9086	139.62477	4	3	0	0	2.6279612	2.3100836	2	1	0.16666667	0.1	2.1436	0.92460001	0	32.897186	33.57106	5.2587838	0	9.1210184	0	0	0	27.047791	0	0	0	0	145.80132	70.572739	0	0	0	14.960114	4.7467999	3.4917901	0	23.862217	33.57106	14.960114	0	9.1210184	0	3.185575	6.37115	32.897186	139.43016	70.572739	0	5.2587838	0	0	2.4158883	2.0998321	1.461054	1.3622534	0.51345599	0.23951356	25.780001	43.09	0.68129086	0.72192812	4.7004399	4.321928	2.5500309	2.2245147	6.8458409	6.3255587	165.9086	139.62477	225.69269	172.29155	162.75	125.25	182.66962	149.68489	11.365152	13.566921	0	17.742489	148.84908	86.372002	0	12.949531	11.365152	31.30941	0.19694869	4.9249148	0.27579504	0.14684255	2.9714127	3.0816863	2.3835268	2.5808988	0.9470554	1.7375124	0.38167959	0.71154869	0.20736325	0.27687454	0.068712585	0.11850154	4.79E-05	0.04018487	0	0.00894129	557.875	349.125	325.5	195.875	239.25	139.125	207.25	116.375	184.625	95.625	166.75	76.125	114	45.625	51.125	25.625	6.9462218	0.5	0.5	0.5	6.7082038	0.70710677	0.5	0.5	0.5	0.70710677	0.70710677	0.5	-2.1682723	-2.1330264	-2.1621931	-2.1328228	-2.1616476	-2.1126509	-5.0188084	-6.7033072	-4.9200706	-6.5436726	-4.888772	-6.3851299	1.158955	1.1535875	246.25	182.5	269.375	240.875	147.5	171.875	52.125	54	21.875	19.375	5.625	8.5	0.125	3.125	0	0.75	0.091431558	0.1868823	0.027141133	0.081632651	0.008605279	1.1817287	0.049545467	1.1879597	0.062032763	1.3527604	0.080346845	1.6029252	0.098848365	1.7755625	0.090419061	1.6766498	0.12506706	1.1896778	0.053469729	1.0805539	0.009347295	0.77492368	0.024161747	1.2737231	0.020173574	1.7210966	0.14831692	2.9694695	0.16631973	4.2259054	1.2215909	4.9202313	6.6139822	5.6075969	0	5.4369473	1.3267037	1.2415198	309.88455	267.61554	411.125	332.25	812.125	726.875	424.25	466	152	238.875	52.125	75.375	21.875	26	5.625	9.5	0.125	3.125	0	0.75	565.875	544.375	154.875	225.125	4.5	67	0	21.375	0	6.625	0	1	0	0	156.188	139.129	198	117	14	11	58	46
"4,4'-bipyridine"	4-fluorobenzamide	Yes	OP	c1(-c2ccncc2)ccncc1	Fc1ccc(C(=O)N)cc1	0.001	3.203939	-41582.195	-45919.805	-209023.16	-184524.64	68.084457	-61.094421	-10.07994	-9.86199	10.07994	9.86199	-0.59881002	-0.46634001	25.134344	18.779758	351.04904	303.58441	351.04904	303.58441	1	1	1	1	0	0	0	0	2	1	12	6	20	16	0	1	2	2	12	10	10	7	27.21928	28.838741	1.3609641	1.8024213	10	7	0	0	1	8	6	0	2	1	0	1	0	0	0	1.829927	2.3101141	-2.2026258	-2.1809549	-0.62265533	-0.64028955	0.7213912	0.70537823	2.1673689	2.1939373	-2.0326467	-2.4582746	-0.53807992	-0.53807992	0.80591482	0.80591482	2.3599093	2.2552028	-1.8658352	-1.870954	-0.49986199	-0.49986199	0.85431087	0.85431087	2.5094316	2.4999866	11.385656	8.0602417	1	1	0.07692308	0.1	12	6	21	16	0	1	13	10	1	2	1	1	0.07692308	0.1	9	9	0	0	8.2257681	7.5604777	6.5132294	5.1729641	5.6188021	3.809401	6.8115549	4.5604777	5.9663267	4.6983771	3.7708294	2.7531488	2.7380338	2.0713673	3.9663265	2.9663265	0	0	0	0	0.9596805	1.118625	0.69203836	0.80752075	7	6	10.90208	7.1345716	3.0325942	3.7964928	-9.5322781	-12.210882	-1.5757165	-7.9921207	6.11E-05	0.000320187	0	0	1.57E+08	1.98E+09	-0.95088822	-1.1568439	1.57E+08	1.98E+09	-13.650018	-11.132439	7.4492712	3.8902905	5.6036644	4.6158848	1.9958699	7.439589	7.9565611	4.2187614	-0.75213075	-0.81678236	-0.35712081	-0.42274049	0.09636227	0.083852582	2.1152592	1.9866716	-0.72525668	-1.370327	-0.26386139	-0.26386139	0.16445385	0.19742072	2.2759559	2.0564928	-0.40572703	-0.42888248	-0.21605732	-0.21605732	0.19305076	0.19305076	2.4297993	2.2691667	0.045170281	0.012737607	4.1471233	2.3620028	3.3805799	6.818965	3.3805799	2.2499313	2.0066223	1.068455	2.033978	1.068455	-2.5772731	-1.4678738	0	0	6.3168888	4.4143071	4.8670769	3.6462815	0.062249959	0	14	14	8.1810503	14	1.2635957	1	0.038180292	0	8.5917158	8.1000004	4.296875	3.4082839	2.25	2.2857144	5.3706241	5.1411953	2.5553384	2.0375628	1.2859687	1.3000227	1.1436468	1.0475509	2	2	0	2	0	0	1.402	1.002	-1.29498	-1.93198	0.18914808	2.9925811	-41616.898	-45854.699	-208141.09	-183894.05	62.065578	-61.112549	-9.84128	-9.8385401	9.84128	9.8385401	-0.48436999	-0.58873999	4.9122615	3.6606224	0	0.16444288	0.16856758	0.87169641	0.84480917	12	6	2	1	1	1	0	0	0.69979686	0.98409289	-0.69979686	-0.98409289	0.11853687	0.25353727	0.37613976	0.37177253	66.983665	2.2085397	34.123089	17.061544	0	9.0208454	0	17.238026	0	12.949531	0	0	0	0	53.436695	49.019615	0	0	0	0	0	0	11.908636	11.365152	13.566921	0	6.6511192	0.93149751	0.67716181	0.39058763	0.58117402	0.068502493	0.23009294	0.068502493	0.32283816	0.60941237	0.41882598	0	0.092745222	154.54344	94.548569	64.801849	81.146294	11.365152	32.126675	11.365152	45.076206	101.10675	58.478485	0	12.949531	0.42857143	0.5	0.75	1	0.002	3.1406932	-37620.883	-41918.805	-202740.56	-177800.31	62.247051	-57.989578	-10.05942	-9.8834496	10.05942	9.8834496	-0.74511999	-0.49904999	1078.6625	792.63965	174.23009	132.72563	923.57751	665.1803	1059.5173	787.37335	903.41425	650.1153	141.15398	111.38602	34.094257	31.1383	165.9086	139.62477	165.9086	139.62477	4	3	0	0	2.6279612	2.3868716	2	1	0.16666667	0.80000001	2.1436	0.92460001	0	32.897186	33.57106	5.2587838	0	9.1210184	0	0	0	27.047791	0	0	0	0	145.80132	70.572739	0	0	0	14.960114	4.7467999	3.4917901	0	23.862217	33.57106	14.960114	0	9.1210184	0	3.185575	6.37115	32.897186	139.43016	70.572739	0	5.2587838	0	0	2.4158883	2.1110718	1.461054	1.3484192	0.51345599	0.23825771	25.780001	43.09	0.68129086	0.72192812	4.7004399	4.321928	2.5500309	2.3442218	6.8458409	6.3056221	165.9086	139.62477	225.69269	172.29155	162.75	124.375	182.66962	149.40187	11.365152	13.566921	0	17.742489	148.84908	86.372002	0	12.949531	11.365152	31.30941	0.19694869	4.568294	0.27579504	0.16484201	2.9714127	3.0992005	2.3835268	2.7293446	0.9470554	1.7850584	0.38167959	0.6602568	0.20736325	0.25925651	0.068712585	0.11003666	4.79E-05	0.044519778	0	0.010078293	557.875	348.875	325.5	197.5	239.25	142.25	207.25	114	184.625	95.875	166.75	76.75	114	51.75	51.125	27.625	6.9462218	2.6925824	0.5	2.9154758	6.7082038	0.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	-2.1682723	-1.9891332	-2.1621931	-1.9867303	-2.1616476	-1.985678	-5.0188084	-6.658145	-4.9200706	-6.6081691	-4.888772	-6.4288044	1.158955	1.1579359	246.25	189	269.375	262	147.5	166.5	52.125	46.875	21.875	17	5.625	7.875	0.125	3.375	0	0.75	0.091431558	0.17135325	0.027141133	0.077850878	0.008605279	0.29789823	0.049545467	0.31162587	0.062032763	0.27473885	0.080346845	0.30035618	0.098848365	0.31552923	0.090419061	0.36928648	0.12506706	0.85033143	0.053469729	0.94210261	0.009347295	0.73290032	0.024161747	0.84890312	0.020173574	1.2187068	0.14831692	3.1337507	0.16631973	4.5908208	1.2215909	5.2666216	6.6139822	5.7461066	0	5.5868449	1.3267037	1.2334358	309.88455	267.13998	411.125	329.5	812.125	735	424.25	483.875	152	234	52.125	68.125	21.875	24.375	5.625	8.875	0.125	3.375	0	0.75	565.875	546	154.875	221.875	4.5	67.5	0	21.25	0	7.375	0	1	0	0	156.188	139.129	198	120	14	11	58	46
"4,4'-bipyridine"	2-aminobenzamide	Yes	OP	c1(-c2ccncc2)ccncc1	O=C(N)c1c(N)cccc1	0.001	2.2189722	-41582.195	-40148.902	-209023.16	-183499.97	68.084457	-20.53467	-10.07994	-8.63622	10.07994	8.63622	-0.59881002	0.053100001	25.134344	20.656343	351.04904	308.10962	351.04904	308.10962	1	1	1	1	0	0	0	0	2	1	12	6	20	18	0	2	2	3	12	10	10	6	27.21928	29.407166	1.3609641	1.6337314	10	7	0	0	0	8	8	0	2	2	0	1	0	0	0	1.829927	2.4522195	-2.2026258	-2.2480648	-0.62265533	-0.58885878	0.7213912	0.64241576	2.1673689	2.2159851	-2.0326467	-2.4759295	-0.53807992	-0.50403792	0.80591482	0.71410692	2.3599093	2.3075993	-1.8658352	-1.9053283	-0.49986199	-0.43794417	0.85431087	0.78835034	2.5094316	2.5501466	11.385656	8.3836555	1	1	0.07692308	0.1	12	6	21	18	0	1	13	10	1	2	1	1	0.07692308	0.1	9	11	0	0	8.2257681	7.5604777	6.5132294	5.3723497	5.6188021	3.809401	6.8115549	4.5604777	5.9663267	4.7152143	3.7708294	2.8588247	2.7380338	2.0773504	3.9663265	2.9831634	0	0	0	0	0.9596805	1.0295198	0.69203836	0.7406894	7	5	10.90208	6.3706112	3.0325942	3.4829121	-9.5322781	-16.029202	-1.5757165	-11.524814	6.11E-05	-1.05E-05	0	0	1.57E+08	1.60E+10	-0.95088822	-1.43739	1.57E+08	1.60E+10	-13.650018	-15.792413	7.4492712	4.9415522	5.6036644	8.9780388	1.9958699	9.4709711	7.9565611	4.5043888	-0.75213075	-0.81865031	-0.35712081	-0.39763567	0.09636227	0.088898718	2.1152592	2.0497088	-0.72525668	-1.3712355	-0.26386139	-0.27037066	0.16445385	0.16414806	2.2759559	2.1414514	-0.40572703	-0.42923671	-0.21605732	-0.20552336	0.19305076	0.20823753	2.4297993	2.3566337	0.045170281	0.032059215	4.1471233	2.8666456	3.3805799	8.6487761	3.3805799	1.0265099	2.0066223	0.30501065	2.033978	0.30501065	-2.5772731	-1.0237041	0	0	6.3168888	4.5330167	4.8670769	3.9539866	0.062249959	0	14	14	8.1810503	14	1.2635957	1	0.038180292	0	8.5917158	8.1000004	4.296875	3.4082839	2.25	1.9911112	5.3706241	4.929759	2.5553384	1.9419332	1.2859687	1.0737507	1.1436468	0.95732629	2	3	0	4	0	0	1.402	0.175	-1.29498	-1.35788	0.18914808	2.6798637	-41616.898	-40233.883	-208141.09	-182483.59	62.065578	-14.18499	-9.84128	-9.05373	9.84128	9.05373	-0.48436999	-0.13756	4.9122615	3.8726499	1	0.16444288	0.35404745	0.87169641	0.69511789	12	6	2	1	1	1	0	0	0.69979686	1.147725	-0.69979686	-1.147725	0.11853687	0.21869878	0.37613976	0.31873158	66.983665	6.6995511	34.123089	19.270084	0	17.238026	0	17.238026	0	0	0	12.949531	0	0	53.436695	24.509808	0	24.509808	0	0	0	0	0	11.365152	13.566921	0	13.302238	0.93149751	0.73326886	0.39058763	0.50835174	0.068502493	0.17998688	0.068502493	0.26673114	0.60941237	0.49164829	0	0.086744271	154.54344	109.4653	64.801849	75.888779	11.365152	26.86916	11.365152	39.818691	101.10675	73.395218	0	12.949531	0.42857143	0.40000001	0.75	0.66666669	0.002	2.4189439	-37620.883	-36224.391	-202740.56	-177306	62.247051	-17.047489	-10.05942	-8.7795601	10.05942	8.7795601	-0.74511999	-0.05291	1078.6625	637.98816	174.23009	220.45862	923.57751	432.83667	1059.5173	622.68097	903.41425	254.52158	141.15398	365.53561	34.094257	17.930964	165.9086	149.284	165.9086	149.284	4	3	0	0	2.6279612	2.1646671	2	1	0.16666667	0.80000001	2.1436	0.36770001	0	65.794373	33.57106	5.2587838	0	0	0	0	0	27.047791	0	0	0	0	145.80132	70.572739	0	0	0	2.7567475	4.7467999	3.9372301	0	23.862217	33.57106	0	0	0	0	3.185575	6.37115	35.653934	139.43016	103.46992	0	5.2587838	0	0	2.4158883	1.984935	1.461054	1.6106752	0.51345599	0.35540438	25.780001	69.110001	0.68129086	0.72192812	4.7004399	4.321928	2.5500309	2.1508632	6.8458409	6.3392239	165.9086	149.284	225.69269	183.82065	162.75	132.25	182.66962	157.31451	11.365152	13.566921	0	35.484978	148.84908	72.142067	0	12.949531	11.365152	49.051899	0.19694869	4.9430699	0.27579504	0.12181619	2.9714127	3.0457585	2.3835268	2.4584846	0.9470554	1.4624206	0.38167959	0.74552757	0.20736325	0.40909031	0.068712585	0.16227962	4.79E-05	0.046907317	0	0.009688074	557.875	391.75	325.5	223.125	239.25	161.125	207.25	141.75	184.625	121.875	166.75	99.5	114	58.5	51.125	26.625	6.9462218	1.5	0.5	1.8708287	6.7082038	0.5	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.1682723	-2.289876	-2.1621931	-2.2656791	-2.1616476	-2.2632754	-5.0188084	-6.5443988	-4.9200706	-6.4676003	-4.888772	-6.3844833	1.158955	1.1543583	246.25	107.75	269.375	119.75	147.5	86.75	52.125	46.625	21.875	26.375	5.625	11.375	0.125	3.375	0	0.75	0.091431558	0.2412723	0.027141133	0.093474425	0.008605279	1.3850446	0.049545467	1.2607645	0.062032763	1.4270899	0.080346845	1.713975	0.098848365	1.9282697	0.090419061	1.8566084	0.12506706	0.81833237	0.053469729	0.40691942	0.009347295	0.70068598	0.024161747	1.6926985	0.020173574	2.4731805	0.14831692	3.0386999	0.16631973	3.532249	1.2215909	4.1434016	6.6139822	5.2007809	0	5.1734214	1.3267037	1.2566659	309.88455	274.73492	411.125	345.25	812.125	744.5	424.25	452.375	152	225.125	52.125	88.25	21.875	38.875	5.625	13.25	0.125	3.375	0	0.75	565.875	636.75	154.875	332.625	4.5	138.375	0	41.625	0	12.5	0	1.875	0	0	156.188	136.15399	198	114	14	12	58	46
"4,4'-bipyridine"	3-aminobenzamide	Yes	OP	c1(-c2ccncc2)ccncc1	O=C(N)c1cc(N)ccc1	0.001	2.9128702	-41582.195	-40146.035	-209023.16	-180242.09	68.084457	-17.667191	-10.07994	-8.7824402	10.07994	8.7824402	-0.59881002	-0.016759999	25.134344	20.656343	351.04904	309.42484	351.04904	309.42484	1	1	1	1	0	0	0	0	2	1	12	6	20	18	0	2	2	3	12	10	10	6	27.21928	29.407166	1.3609641	1.6337314	10	7	0	0	0	8	8	0	2	2	0	1	0	0	0	1.829927	2.3725212	-2.2026258	-2.2426498	-0.62265533	-0.62760341	0.7213912	0.67294776	2.1673689	2.2047243	-2.0326467	-2.4631865	-0.53807992	-0.55508518	0.80591482	0.72158754	2.3599093	2.3067453	-1.8658352	-1.9001088	-0.49986199	-0.46194521	0.85431087	0.82784945	2.5094316	2.5379484	11.385656	8.3836555	1	1	0.07692308	0.1	12	6	21	18	0	1	13	10	1	2	1	1	0.07692308	0.1	9	11	0	0	8.2257681	7.5604777	6.5132294	5.3723497	5.6188021	3.809401	6.8115549	4.5604777	5.9663267	4.6983771	3.7708294	2.8528416	2.7380338	2.0713673	3.9663265	2.9663265	0	0	0	0	0.9596805	1.0246773	0.69203836	0.7406894	7	5	10.90208	-8.358572	3.0325942	3.4305058	-9.5322781	-28.715572	-1.5757165	-23.698578	6.11E-05	1.13E-14	0	0	1.57E+08	3.17E+09	-0.95088822	-3.3980589	1.57E+08	3.17E+09	-13.650018	-16.74366	7.4492712	4.786902	5.6036644	7.1527019	1.9958699	7.1225986	7.9565611	5.0169935	-0.75213075	-0.81848097	-0.35712081	-0.41643015	0.09636227	0.10439644	2.1152592	2.0406981	-0.72525668	-1.3703313	-0.26386139	-0.29977974	0.16445385	0.17295158	2.2759559	2.1367977	-0.40572703	-0.42874932	-0.21605732	-0.21806337	0.19305076	0.22748029	2.4297993	2.3474839	0.045170281	0	4.1471233	2.9605122	3.3805799	8.4000216	3.3805799	1.1327678	2.0066223	0.3272489	2.033978	0.3272489	-2.5772731	-1.0333688	0	0	6.3168888	4.5120902	4.8670769	3.9511769	0.062249959	0	14	14	8.1810503	14	1.2635957	1	0.038180292	0	8.5917158	8.1000004	4.296875	3.4082839	2.25	2.2857144	5.3706241	4.929759	2.5553384	1.9419332	1.2859687	1.232622	1.1436468	0.95732629	2	3	0	4	0	0	1.402	0.214	-1.29498	-1.35788	0.18914808	2.9622891	-41616.898	-40231.828	-208141.09	-179540.73	62.065578	-12.05693	-9.84128	-9.0565796	9.84128	9.0565796	-0.48436999	-0.2687	4.9122615	3.8689115	1	0.16444288	0.2592518	0.87169641	0.74074817	12	6	2	1	1	1	0	0	0.69979686	1.1207165	-0.69979686	-1.1207165	0.11853687	0.22267117	0.37613976	0.32645026	66.983665	8.9080906	34.123089	17.061544	0	17.238026	0	17.238026	0	12.949531	0	0	0	0	53.436695	36.764713	0	12.254904	0	0	0	0	0	11.365152	13.566921	0	13.302238	0.93149751	0.73326886	0.39058763	0.50835174	0.068502493	0.17998688	0.068502493	0.26673114	0.60941237	0.49164829	0	0.086744271	154.54344	109.4653	64.801849	75.888779	11.365152	26.86916	11.365152	39.818691	101.10675	73.395218	0	12.949531	0.42857143	0.40000001	0.75	0.66666669	0.002	3.3761637	-37620.883	-36223.77	-202740.56	-174455.06	62.247051	-16.428181	-10.05942	-8.8336496	10.05942	8.8336496	-0.74511999	-0.29469001	1078.6625	726.82916	174.23009	188.43179	923.57751	538.3974	1059.5173	726.82916	903.41425	201.24573	141.15398	525.58344	34.094257	0	165.9086	149.284	165.9086	149.284	4	3	0	0	2.6279612	2.3104734	2	1	0.16666667	0.1	2.1436	0.36770001	0	65.794373	33.57106	5.2587838	0	0	0	0	0	27.047791	0	0	0	0	145.80132	70.572739	0	0	0	2.7567475	4.7467999	3.9372301	0	23.862217	33.57106	0	0	0	0	3.185575	6.37115	35.653934	139.43016	103.46992	0	5.2587838	0	0	2.4158883	2.2819862	1.461054	1.4450009	0.51345599	0	25.780001	69.110001	0.68129086	0.72192812	4.7004399	4.321928	2.5500309	2.2245147	6.8458409	6.3255587	165.9086	149.284	225.69269	183.82065	162.75	132.875	182.66962	157.33577	11.365152	13.566921	0	35.484978	148.84908	72.142067	0	12.949531	11.365152	49.051899	0.19694869	3.8083701	0.27579504	0.12455545	2.9714127	3.1180155	2.3835268	2.6794379	0.9470554	1.6518432	0.38167959	0.74670166	0.20736325	0.36872867	0.068712585	0.1253714	4.79E-05	0.040583614	0	0.007031963	557.875	402.75	325.5	235.125	239.25	166	207.25	137	184.625	116	166.75	97.125	114	68	51.125	40	6.9462218	0.5	0.5	6.5192022	6.7082038	6.5	0.5	0.5	0.5	0.5	0.70710677	1	-2.1682723	-2.130549	-2.1621931	-2.1158719	-2.1616476	-2.086416	-5.0188084	-6.4716015	-4.9200706	-6.3655396	-4.888772	-6.1932883	1.158955	1.1638968	246.25	115.25	269.375	127.75	147.5	99.375	52.125	43.375	21.875	21.5	5.625	9.5	0.125	3	0	0.625	0.091431558	0.20557229	0.027141133	0.077554747	0.008605279	0.99976277	0.049545467	0.91752177	0.062032763	0.9850108	0.080346845	1.1728066	0.098848365	1.2709842	0.090419061	1.2141224	0.12506706	0.62740135	0.053469729	0.53619069	0.009347295	0.48903179	0.024161747	1.0544099	0.020173574	1.7602912	0.14831692	2.3844273	0.16631973	2.8466473	1.2215909	4.1100221	6.6139822	5.5357985	0	5.4688854	1.3267037	1.2454638	309.88455	276.60376	411.125	344.5	812.125	790.75	424.25	490.75	152	237.75	52.125	86.875	21.875	34.125	5.625	10.625	0.125	3	0	0.625	565.875	675.5	154.875	363	4.5	138.375	0	43.5	0	12.625	0	1.125	0	0	156.188	136.15399	198	117	14	11	58	46
"4,4'-bipyridine"	4-aminobenzamide	Yes	OP	c1(-c2ccncc2)ccncc1	O=C(N)c1ccc(N)cc1	0.001	4.4805217	-41582.195	-40146.586	-209023.16	-179483.05	68.084457	-10.32704	-10.07994	-8.7868795	10.07994	8.7868795	-0.59881002	-0.032740001	25.134344	20.656343	351.04904	312.63528	351.04904	312.63528	1	1	1	1	0	0	0	0	2	1	12	6	20	18	0	2	2	3	12	10	10	6	27.21928	29.407166	1.3609641	1.6337314	10	7	0	0	0	8	8	0	2	2	0	1	0	0	0	1.829927	2.3101141	-2.2026258	-2.2409937	-0.62265533	-0.65709436	0.7213912	0.6985597	2.1673689	2.2014573	-2.0326467	-2.4608822	-0.53807992	-0.56988186	0.80591482	0.73287308	2.3599093	2.3064835	-1.8658352	-1.8985142	-0.49986199	-0.48230898	0.85431087	0.85955071	2.5094316	2.5343852	11.385656	8.3836555	1	1	0.07692308	0.1	12	6	21	18	0	1	13	10	1	2	1	1	0.07692308	0.1	9	11	0	0	8.2257681	7.5604777	6.5132294	5.3723497	5.6188021	3.809401	6.8115549	4.5604777	5.9663267	4.6983771	3.7708294	2.8528416	2.7380338	2.0713673	3.9663265	2.9663265	0	0	0	0	0.9596805	1.0217936	0.69203836	0.7406894	7	6	10.90208	-5.0843997	3.0325942	3.3151786	-9.5322781	-25.536432	-1.5757165	-20.521086	6.11E-05	7.51E-14	0	0	1.57E+08	7.04E+09	-0.95088822	-1.4797304	1.57E+08	7.04E+09	-13.650018	-16.780739	7.4492712	4.7982702	5.6036644	6.7852702	1.9958699	7.3232369	7.9565611	5.0153461	-0.75213075	-0.81820464	-0.35712081	-0.42756274	0.09636227	0.1055593	2.1152592	2.0364206	-0.72525668	-1.3704008	-0.26386139	-0.30048057	0.16445385	0.17859694	2.2759559	2.1343236	-0.40572703	-0.42876142	-0.21605732	-0.22719409	0.19305076	0.23269668	2.4297993	2.3429961	0.045170281	0	4.1471233	2.9153798	3.3805799	8.605938	3.3805799	1.2316905	2.0066223	0.29679665	2.033978	0.29679665	-2.5772731	-1.0096807	0	0	6.3168888	4.5291176	4.8670769	3.9534633	0.062249959	0	14	14	8.1810503	14	1.2635957	1	0.038180292	0	8.5917158	8.1000004	4.296875	3.4082839	2.25	2.2857144	5.3706241	4.929759	2.5553384	1.9419332	1.2859687	1.232622	1.1436468	0.95732629	2	3	0	4	0	0	1.402	0.177	-1.29498	-1.35788	0.18914808	2.9372461	-41616.898	-40234.129	-208141.09	-178776.42	62.065578	-14.45479	-9.84128	-9.0775003	9.84128	9.0775003	-0.48436999	-0.19419999	4.9122615	3.8689115	1	0.16444288	0.17424335	0.87169641	0.82575667	12	6	2	1	1	1	0	0	0.69979686	1.1186724	-0.69979686	-1.1186724	0.11853687	0.22303516	0.37613976	0.32704726	66.983665	8.9080906	34.123089	17.061544	0	17.238026	0	17.238026	0	12.949531	0	0	0	0	53.436695	49.019615	0	0	0	0	0	0	0	11.365152	13.566921	0	13.302238	0.93149751	0.73326886	0.39058763	0.50835174	0.068502493	0.17998688	0.068502493	0.26673114	0.60941237	0.49164829	0	0.086744271	154.54344	109.4653	64.801849	75.888779	11.365152	26.86916	11.365152	39.818691	101.10675	73.395218	0	12.949531	0.42857143	0.5	0.75	1	0.002	4.1594172	-37620.883	-36224.359	-202740.56	-173775.84	62.247051	-17.015091	-10.05942	-8.8759699	10.05942	8.8759699	-0.74511999	-0.28913999	1078.6625	770.76691	174.23009	134.30101	923.57751	636.46588	1059.5173	770.76691	903.41425	235.88615	141.15398	534.88074	34.094257	0	165.9086	149.284	165.9086	149.284	4	3	0	0	2.6279612	2.3792841	2	1	0.16666667	0.80000001	2.1436	0.36770001	0	65.794373	33.57106	5.2587838	0	0	0	0	0	27.047791	0	0	0	0	145.80132	70.572739	0	0	0	2.7567475	4.7467999	3.9372301	0	23.862217	33.57106	0	0	0	0	3.185575	6.37115	35.653934	139.43016	103.46992	0	5.2587838	0	0	2.4158883	2.3901646	1.461054	1.3323669	0.51345599	0	25.780001	69.110001	0.68129086	0.72192812	4.7004399	4.321928	2.5500309	2.3442218	6.8458409	6.3056221	165.9086	149.284	225.69269	183.82065	162.75	133.25	182.66962	157.70715	11.365152	13.566921	0	35.484978	148.84908	72.142067	0	12.949531	11.365152	49.051899	0.19694869	3.2090032	0.27579504	0.14659829	2.9714127	3.1553359	2.3835268	2.8464582	0.9470554	1.7411575	0.38167959	0.72103351	0.20736325	0.32198253	0.068712585	0.10467169	4.79E-05	0.037697069	0	0.011020286	557.875	401.625	325.5	235.625	239.25	167.375	207.25	135.25	184.625	111	166.75	89.875	114	68.5	51.125	42.25	6.9462218	0.5	0.5	0.5	6.7082038	0.70710677	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.1682723	-2.1138227	-2.1621931	-2.0892086	-2.1616476	-2.088433	-5.0188084	-6.6319566	-4.9200706	-6.5329041	-4.888772	-6.4730902	1.158955	1.168901	246.25	126.25	269.375	151.375	147.5	103.875	52.125	37.25	21.875	16.625	5.625	8	0.125	2.75	0	0.875	0.091431558	0.17176998	0.027141133	0.071164511	0.008605279	0.61077356	0.049545467	0.60461211	0.062032763	0.65250081	0.080346845	0.68821162	0.098848365	0.66166556	0.090419061	0.66872382	0.12506706	0.54130256	0.053469729	0.57792807	0.009347295	0.089084595	0.024161747	0.31494364	0.020173574	0.89099669	0.14831692	1.6247994	0.16631973	2.5816176	1.2215909	4.516726	6.6139822	5.7285838	0	5.6036353	1.3267037	1.2357669	309.88455	275.84085	411.125	340.875	812.125	805.625	424.25	518.75	152	238.125	52.125	79.625	21.875	28.75	5.625	9.625	0.125	2.75	0	0.875	565.875	679.375	154.875	367.375	4.5	134.25	0	42.375	0	12.125	0	1.625	0	0	156.188	136.15399	198	120	14	11	58	46
"4,4'-bipyridine"	2-methoxybenzamide	Yes	OP	c1(-c2ccncc2)ccncc1	O=C(N)c1c(OC)cccc1	0.001	2.995384	-41582.195	-46021.211	-209023.16	-220117.41	68.084457	-52.575859	-10.07994	-9.8292398	10.07994	9.8292398	-0.59881002	-0.22973999	25.134344	22.785137	351.04904	331.2854	351.04904	331.2854	1	1	1	1	0	0	0	0	2	2	12	6	20	20	0	1	2	3	12	11	10	7	27.21928	31.909237	1.3609641	1.5954618	10	8	0	0	0	8	9	0	2	1	0	2	0	0	0	1.829927	2.4881821	-2.2026258	-2.2654669	-0.62265533	-0.60670066	0.7213912	0.59648627	2.1673689	2.243989	-2.0326467	-2.4597352	-0.53807992	-0.52045107	0.80591482	0.70086473	2.3599093	2.3465519	-1.8658352	-1.9759095	-0.49986199	-0.42278418	0.85431087	0.77380407	2.5094316	2.5452759	11.385656	12.052863	1	2	0.07692308	0.18181819	12	6	21	20	0	1	13	11	1	2	1	2	0.07692308	0.18181819	9	13	0	0	8.2257681	8.2675848	6.5132294	6.203248	5.6188021	4.809401	6.8115549	5.5604777	5.9663267	5.2532187	3.7708294	3.1825221	2.7380338	2.0773504	3.9663265	2.9831634	0	0	0	0	0.9596805	1.0205232	0.69203836	0.7401346	7	5	10.90208	9.1858606	3.0325942	3.6539509	-9.5322781	-17.504257	-1.5757165	-12.714058	6.11E-05	7.42E-05	0	0	1.57E+08	2.90E+11	-0.95088822	-5.1534839	1.57E+08	2.90E+11	-13.650018	-10.024281	7.4492712	4.1390438	5.6036644	9.4207306	1.9958699	14.10685	7.9565611	4.7901993	-0.75213075	-0.81727076	-0.35712081	-0.41602466	0.09636227	0.041961316	2.1152592	2.090493	-0.72525668	-1.3703688	-0.26386139	-0.30818439	0.16445385	0.14831755	2.2759559	2.1930437	-0.40572703	-0.48356402	-0.21605732	-0.20568039	0.19305076	0.16514039	2.4297993	2.3768101	0.045170281	0.11476196	4.1471233	2.8410974	3.3805799	7.4527621	3.3805799	2.8699589	2.0066223	0.96922112	2.033978	0.96922112	-2.5772731	-1.462338	0	0	6.3168888	4.470387	4.8670769	4.2481294	0.062249959	0	14	14	8.1810503	14	1.2635957	1	0.038180292	0	8.5917158	9.090909	4.296875	4.1326532	2.25	2.2145329	5.3706241	6.1692924	2.5553384	2.6813617	1.2859687	1.3794875	1.1436468	1.5038276	2	3	0	2	0	0	1.402	0.80299997	-1.29498	-1.68738	0.18914808	3.8320785	-41616.898	-46155.191	-208141.09	-217576.3	62.065578	-52.745579	-9.84128	-9.2454205	9.84128	9.2454205	-0.48436999	-0.1874	4.9122615	4.2549458	0	0.16444288	0.4524762	0.87169641	0.65973771	12	6	2	1	1	2	0	0	0.69979686	1.178712	-0.69979686	-1.178712	0.11853687	0.2137899	0.37613976	0.31032941	66.983665	24.997658	34.123089	40.524761	0	0	0	17.238026	0	0	0	12.949531	0	0	53.436695	24.509808	0	24.509808	0	0	0	0	0	11.365152	13.566921	0	9.1548758	0.93149751	0.78697503	0.39058763	0.42843127	0.068502493	0.1356919	0.068502493	0.21302497	0.60941237	0.57156873	0	0.077333078	154.54344	131.78006	64.801849	71.741409	11.365152	22.721796	11.365152	35.671326	101.10675	95.709976	0	12.949531	0.42857143	0.40000001	0.75	0.66666669	0.002	3.1997139	-37620.883	-42331.336	-202740.56	-213919.22	62.247051	-46.415001	-10.05942	-9.5819902	10.05942	9.5819902	-0.74511999	-0.27965	1078.6625	748.55542	174.23009	320.70947	923.57751	467.61383	1059.5173	708.78748	903.41425	284.96066	141.15398	415.4754	34.094257	48.119312	165.9086	167.45139	165.9086	167.45139	4	3	0	0	2.6279612	2.2252886	2	1	0.16666667	0.81818181	2.1436	0.79409999	0	43.897076	33.57106	5.2587838	0	0	0	0	0	27.047791	0	35.383869	0	0	145.80132	70.572739	0	0	0	5.2434282	4.7467999	4.1511898	0	23.862217	33.57106	10.999887	0	0	0	8.4290028	6.37115	32.897186	139.43016	70.572739	0	5.2587838	0	35.383869	2.4158883	2.0149269	1.461054	1.5749452	0.51345599	0.68258744	25.780001	52.32	0.68129086	0.68403846	4.7004399	4.4594316	2.5500309	2.2482128	6.8458409	6.6247077	165.9086	167.45139	225.69269	204.23987	162.75	148.125	182.66962	175.71942	11.365152	16.070677	0	17.742489	148.84908	109.55946	0	12.949531	11.365152	33.813168	0.19694869	4.0601296	0.27579504	0.15315774	2.9714127	2.8882437	2.3835268	2.047636	0.9470554	1.1467565	0.38167959	0.61992443	0.20736325	0.33780265	0.068712585	0.17412442	4.79E-05	0.06564714	0	0.014935332	557.875	429.625	325.5	243.625	239.25	187.125	207.25	170.625	184.625	153.375	166.75	119.25	114	54.875	51.125	21.125	6.9462218	6.9462218	0.5	0.5	6.7082038	6.9641943	0.5	0.5	0.5	5.6789083	0.70710677	5.8736701	-2.1682723	-2.1979072	-2.1621931	-2.1844244	-2.1616476	-2.1637459	-5.0188084	-6.5606351	-4.9200706	-6.5491452	-4.888772	-6.4149785	1.158955	1.1639451	246.25	158.875	269.375	169.75	147.5	120.625	52.125	58.25	21.875	28	5.625	14.625	0.125	5.625	0	1.25	0.091431558	0.18704075	0.027141133	0.090842493	0.008605279	1.1345094	0.049545467	1.0050646	0.062032763	1.1391844	0.080346845	1.3472755	0.098848365	1.5076864	0.090419061	1.6306984	0.12506706	0.93731308	0.053469729	0.82503015	0.009347295	0.69701868	0.024161747	1.8703523	0.020173574	2.5844564	0.14831692	2.8060052	0.16631973	2.9317362	1.2215909	3.2543135	6.6139822	3.5785017	0	3.3773339	1.3267037	1.290599	309.88455	297.052	411.125	383.375	812.125	716	424.25	387.75	152	194.875	52.125	81.125	21.875	35	5.625	15.5	0.125	5.625	0	1.25	565.875	557.125	154.875	218	4.5	74.25	0	22.875	0	7	0	0.875	0	0	156.188	151.16499	198	150	14	14	58	50
"4,4'-bipyridine"	3-methoxybenzamide	No	OP	c1(-c2ccncc2)ccncc1	O=C(N)c1cc(OC)ccc1	0.001	2.4372683	-41582.195	-46021.992	-209023.16	-214664.83	68.084457	-53.3853	-10.07994	-9.2864799	10.07994	9.2864799	-0.59881002	-0.23553	25.134344	22.785137	351.04904	336.28265	351.04904	336.28265	1	1	1	1	0	0	0	0	2	2	12	6	20	20	0	1	2	3	12	11	10	7	27.21928	31.909237	1.3609641	1.5954618	10	8	0	0	0	8	9	0	2	1	0	2	0	0	0	1.829927	2.3716021	-2.2026258	-2.2609313	-0.62265533	-0.6138984	0.7213912	0.58952153	2.1673689	2.2287364	-2.0326467	-2.4584732	-0.53807992	-0.53748995	0.80591482	0.68307871	2.3599093	2.3453846	-1.8658352	-1.9707453	-0.49986199	-0.42037818	0.85431087	0.77024698	2.5094316	2.5346987	11.385656	12.052863	1	2	0.07692308	0.18181819	12	6	21	20	0	1	13	11	1	2	1	2	0.07692308	0.18181819	9	13	0	0	8.2257681	8.2675848	6.5132294	6.203248	5.6188021	4.809401	6.8115549	5.5604777	5.9663267	5.236382	3.7708294	3.1765389	2.7380338	2.0713673	3.9663265	2.9663265	0	0	0	0	0.9596805	1.0222485	0.69203836	0.7401346	7	6	10.90208	6.3951464	3.0325942	3.5340168	-9.5322781	-19.41781	-1.5757165	-7.9871197	6.11E-05	9.01E-05	0	0	1.57E+08	4.57E+10	-0.95088822	-5.2762184	1.57E+08	4.57E+10	-13.650018	-12.224558	7.4492712	4.1874585	5.6036644	10.522232	1.9958699	6.6607008	7.9565611	11.43069	-0.75213075	-0.81699502	-0.35712081	-0.43150508	0.09636227	0.04745524	2.1152592	2.0783234	-0.72525668	-1.3703276	-0.26386139	-0.34432814	0.16445385	0.14298879	2.2759559	2.1860728	-0.40572703	-0.48338237	-0.21605732	-0.20834	0.19305076	0.16043587	2.4297993	2.3665345	0.045170281	0.014320168	4.1471233	2.9072011	3.3805799	7.5155182	3.3805799	2.940567	2.0066223	0.92007327	2.033978	0.92007327	-2.5772731	-1.4282674	0	0	6.3168888	4.4551148	4.8670769	4.2460785	0.062249959	0	14	14	8.1810503	14	1.2635957	1	0.038180292	0	8.5917158	9.090909	4.296875	4.1326532	2.25	2.5	5.3706241	6.1692924	2.5553384	2.6813617	1.2859687	1.557312	1.1436468	1.5038276	2	3	0	2	0	0	1.402	0.84200001	-1.29498	-1.68738	0.18914808	2.4007616	-41616.898	-46150.121	-208141.09	-213193.36	62.065578	-47.803028	-9.84128	-9.1571102	9.84128	9.1571102	-0.48436999	-0.40705001	4.9122615	4.2512074	0	0.16444288	0.29971701	0.87169641	0.70388353	12	6	2	1	1	2	0	0	0.69979686	1.1404934	-0.69979686	-1.1404934	0.11853687	0.21883751	0.37613976	0.3207891	66.983665	27.206198	34.123089	38.316223	0	0	0	17.238026	0	12.949531	0	0	0	0	53.436695	36.764713	0	12.254904	0	0	0	0	0	11.365152	13.566921	0	9.1548758	0.93149751	0.78697503	0.39058763	0.42843127	0.068502493	0.1356919	0.068502493	0.21302497	0.60941237	0.57156873	0	0.077333078	154.54344	131.78006	64.801849	71.741409	11.365152	22.721796	11.365152	35.671326	101.10675	95.709976	0	12.949531	0.42857143	0.5	0.75	1	0.002	2.4602141	-37620.883	-42333.41	-202740.56	-209065.2	62.247051	-52.27676	-10.05942	-9.3828201	10.05942	9.3828201	-0.74511999	-0.35644999	1078.6625	902.12683	174.23009	269.89685	923.57751	633.85114	1059.5173	900.50568	903.41425	277.06885	141.15398	623.40216	34.094257	1.6558236	165.9086	167.45139	165.9086	167.45139	4	3	0	0	2.6279612	2.442914	2	1	0.16666667	0.18181819	2.1436	0.79409999	0	43.897076	33.57106	5.2587838	0	0	0	0	0	27.047791	0	35.383869	0	0	145.80132	70.572739	0	0	0	5.2434282	4.7467999	4.1511898	0	23.862217	33.57106	10.999887	0	0	0	8.4290028	6.37115	32.897186	139.43016	70.572739	0	5.2587838	0	35.383869	2.4158883	2.3334084	1.461054	1.5964022	0.51345599	0.27923176	25.780001	52.32	0.68129086	0.68403846	4.7004399	4.4594316	2.5500309	2.4086046	6.8458409	6.6027679	165.9086	167.45139	225.69269	204.23987	162.75	147.875	182.66962	170.41339	11.365152	16.070677	0	17.742489	148.84908	109.55946	0	12.949531	11.365152	33.813168	0.19694869	5.0051484	0.27579504	0.19775978	2.9714127	2.941407	2.3835268	2.2728724	0.9470554	1.3862908	0.38167959	0.56084126	0.20736325	0.23217136	0.068712585	0.092002586	4.79E-05	0.033553623	0	0.005790888	557.875	439	325.5	256.125	239.25	193.125	207.25	163	184.625	131.375	166.75	98.25	114	57.875	51.125	33	6.9462218	6.5	0.5	6.5192022	6.7082038	0.5	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.1682723	-2.1421161	-2.1621931	-2.1287825	-2.1616476	-2.1233294	-5.0188084	-6.4073396	-4.9200706	-6.3706994	-4.888772	-6.1575761	1.158955	1.1720406	246.25	153.5	269.375	192.25	147.5	135.25	52.125	47.125	21.875	17.75	5.625	7.125	0.125	2.875	0	0.625	0.091431558	0.1223301	0.027141133	0.048312884	0.008605279	0.6557731	0.049545467	0.57908589	0.062032763	0.65317345	0.080346845	0.77698535	0.098848365	0.94503182	0.090419061	0.96026289	0.12506706	0.76151299	0.053469729	0.48754361	0.009347295	0.68025154	0.024161747	1.3320113	0.020173574	2.0154154	0.14831692	2.9007404	0.16631973	4.3531113	1.2215909	5.1898084	6.6139822	5.6365938	0	5.6027002	1.3267037	1.2812666	309.88455	298.92297	411.125	383	812.125	743.25	424.25	430.375	152	202.875	52.125	67	21.875	23.625	5.625	7.875	0.125	2.875	0	0.625	565.875	589.75	154.875	238.125	4.5	67.625	0	19.875	0	5.875	0	0.75	0	0	156.188	151.16499	198	156	14	13	58	50
"4,4'-bipyridine"	4-methoxybenzamide	Yes	OP	c1(-c2ccncc2)ccncc1	O=C(N)c1ccc(OC)cc1	0.001	2.7908022	-41582.195	-46022.719	-209023.16	-212638.92	68.084457	-54.113819	-10.07994	-9.3162498	10.07994	9.3162498	-0.59881002	-0.16508999	25.134344	22.785137	351.04904	335.47723	351.04904	335.47723	1	1	1	1	0	0	0	0	2	2	12	6	20	20	0	1	2	3	12	11	10	7	27.21928	31.909237	1.3609641	1.5954618	10	8	0	0	0	8	9	0	2	1	0	2	0	0	0	1.829927	2.2813592	-2.2026258	-2.259567	-0.62265533	-0.60869431	0.7213912	0.61790943	2.1673689	2.2241788	-2.0326467	-2.4582722	-0.53807992	-0.52005011	0.80591482	0.67466301	2.3599093	2.3450496	-1.8658352	-1.9693396	-0.49986199	-0.4403376	0.85431087	0.78541851	2.5094316	2.5315619	11.385656	12.052863	1	2	0.07692308	0.18181819	12	6	21	20	0	1	13	11	1	2	1	2	0.07692308	0.18181819	9	13	0	0	8.2257681	8.2675848	6.5132294	6.203248	5.6188021	4.809401	6.8115549	5.5604777	5.9663267	5.236382	3.7708294	3.1765389	2.7380338	2.0713673	3.9663265	2.9663265	0	0	0	0	0.9596805	1.0443177	0.69203836	0.7401346	7	7	10.90208	11.421377	3.0325942	3.6022806	-9.5322781	-15.469931	-1.5757165	-4.0764575	6.11E-05	3.76E-14	0	0	1.57E+08	3.32E+09	-0.95088822	-5.5599508	1.57E+08	3.32E+09	-13.650018	-11.852871	7.4492712	4.2032394	5.6036644	10.610707	1.9958699	7.6923141	7.9565611	11.393473	-0.75213075	-0.81698471	-0.35712081	-0.42801765	0.09636227	0.055204235	2.1152592	2.0724409	-0.72525668	-1.3703341	-0.26386139	-0.3240791	0.16445385	0.14551947	2.2759559	2.1824493	-0.40572703	-0.48338148	-0.21605732	-0.20907372	0.19305076	0.16667524	2.4297993	2.3612549	0.045170281	0.010801971	4.1471233	2.8965302	3.3805799	7.5536389	3.3805799	3.0559096	2.0066223	0.91999841	2.033978	0.91999841	-2.5772731	-1.4228939	0	0	6.3168888	4.4672742	4.8670769	4.2477112	0.062249959	0	14	14	8.1810503	14	1.2635957	1	0.038180292	0	8.5917158	9.090909	4.296875	4.1326532	2.25	2.5	5.3706241	6.1692924	2.5553384	2.6813617	1.2859687	1.557312	1.1436468	1.5038276	2	3	0	2	0	0	1.402	0.80500001	-1.29498	-1.68738	0.18914808	2.9642148	-41616.898	-46151.426	-208141.09	-211369.16	62.065578	-49.903641	-9.84128	-9.2033005	9.84128	9.2033005	-0.48436999	-0.37575999	4.9122615	4.2512074	0	0.16444288	0.14604449	0.87169641	0.85708708	12	6	2	1	1	2	0	0	0.69979686	1.1375433	-0.69979686	-1.1375433	0.11853687	0.21933587	0.37613976	0.32162181	66.983665	27.206198	34.123089	38.316223	0	0	0	17.238026	0	12.949531	0	0	0	0	53.436695	49.019615	0	0	0	0	0	0	0	11.365152	13.566921	0	9.1548758	0.93149751	0.78697503	0.39058763	0.42843127	0.068502493	0.1356919	0.068502493	0.21302497	0.60941237	0.57156873	0	0.077333078	154.54344	131.78006	64.801849	71.741409	11.365152	22.721796	11.365152	35.671326	101.10675	95.709976	0	12.949531	0.42857143	0.42857143	0.75	0.75	0.002	2.9696717	-37620.883	-42333.941	-202740.56	-207259.55	62.247051	-52.806019	-10.05942	-9.3819904	10.05942	9.3819904	-0.74511999	-0.28814	1078.6625	1021.5976	174.23009	148.96545	923.57751	874.22925	1059.5173	1020.0005	903.41425	240.87384	141.15398	779.1087	34.094257	1.6150984	165.9086	167.45139	165.9086	167.45139	4	4	0	0	2.6279612	2.5996466	2	1	0.16666667	0.81818181	2.1436	0.79409999	0	43.897076	33.57106	5.2587838	0	0	0	0	0	27.047791	0	35.383869	0	0	145.80132	70.572739	0	0	0	5.2434282	4.7467999	4.1511898	0	23.862217	33.57106	10.999887	0	0	0	8.4290028	6.37115	32.897186	139.43016	70.572739	0	5.2587838	0	35.383869	2.4158883	2.6823459	1.461054	1.248961	0.51345599	0.27878299	25.780001	52.32	0.68129086	0.68403846	4.7004399	4.4594316	2.5500309	2.5410447	6.8458409	6.5738969	165.9086	167.45139	225.69269	204.23987	162.75	144.75	182.66962	171.24382	11.365152	16.070677	0	17.742489	148.84908	109.55946	0	12.949531	11.365152	33.813168	0.19694869	5.7777185	0.27579504	0.19744363	2.9714127	2.9825158	2.3835268	2.3541722	0.9470554	1.4364007	0.38167959	0.55877298	0.20736325	0.23032868	0.068712585	0.086978264	4.79E-05	0.033950612	0	0.004726995	557.875	443.375	325.5	259.25	239.25	192.75	207.25	160.75	184.625	135.75	166.75	101.875	114	65.5	51.125	39.625	6.9462218	0.5	0.5	0.5	6.7082038	0.70710677	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.1682723	-2.1104138	-2.1621931	-2.1099284	-2.1616476	-2.0933106	-5.0188084	-6.4074283	-4.9200706	-6.3240848	-4.888772	-6.3221684	1.158955	1.1757103	246.25	168.875	269.375	204.875	147.5	141	52.125	45.5	21.875	17.125	5.625	7.875	0.125	2.5	0	0.5	0.091431558	0.11997406	0.027141133	0.052099533	0.008605279	0.69625354	0.049545467	0.69731128	0.062032763	0.99574584	0.080346845	1.2582181	0.098848365	1.4440287	0.090419061	0.87712914	0.12506706	0.088403128	0.053469729	0.41167235	0.009347295	0.82210129	0.024161747	1.6333593	0.020173574	2.3517029	0.14831692	3.4187515	0.16631973	4.7999978	1.2215909	5.8536463	6.6139822	6.1035085	0	6.0469999	1.3267037	1.2733648	309.88455	298.0293	411.125	379.5	812.125	765.625	424.25	449.875	152	206.625	52.125	65.5	21.875	23.125	5.625	8.375	0.125	2.5	0	0.5	565.875	596.75	154.875	245	4.5	65.625	0	20	0	6	0	0.5	0	0	156.188	151.16499	198	162	14	13	58	50
"4,4'-bipyridine"	2-methylbenzamide	No	OP	c1(-c2ccncc2)ccncc1	O=C(N)c1c(C)cccc1	0.001	3.3556333	-41582.195	-38641.793	-209023.16	-181376.33	68.084457	-22.184971	-10.07994	-9.5841103	10.07994	9.5841103	-0.59881002	-0.076520003	25.134344	21.983137	351.04904	316.92264	351.04904	316.92264	1	1	1	1	0	0	0	0	2	1	12	6	20	19	0	1	2	2	12	10	10	7	27.21928	28.181297	1.3609641	1.4832262	10	8	0	0	0	8	9	0	2	1	0	1	0	0	0	1.829927	2.4522195	-2.2026258	-2.2949464	-0.62265533	-0.52643955	0.7213912	0.58827847	2.1673689	2.2725887	-2.0326467	-2.4642794	-0.53807992	-0.42567736	0.80591482	0.6819995	2.3599093	2.3768928	-1.8658352	-2.0001154	-0.49986199	-0.3971394	0.85431087	0.72206765	2.5094316	2.5794847	11.385656	10.136863	1	1	0.07692308	0.1	12	6	21	19	0	1	13	10	1	2	1	1	0.07692308	0.1	9	12	0	0	8.2257681	7.5604777	6.5132294	5.7949996	5.6188021	4.809401	6.8115549	5.5604777	5.9663267	4.7152143	3.7708294	3.0701497	2.7380338	2.5773504	3.9663265	3.5605135	0	0	0	0	0.9596805	0.98571372	0.69203836	0.6982491	7	5	10.90208	9.7442207	3.0325942	2.2760367	-9.5322781	-11.468521	-1.5757165	-3.2829742	6.11E-05	0.000135167	0	0	1.57E+08	2.68E+11	-0.95088822	-2.0331864	1.57E+08	2.68E+11	-13.650018	-11.72131	7.4492712	4.0835924	5.6036644	6.7316403	1.9958699	6.6674309	7.9565611	8.1855469	-0.75213075	-0.81704086	-0.35712081	-0.34146017	0.09636227	0.060865533	2.1152592	2.103482	-0.72525668	-1.3703308	-0.26386139	-0.22331063	0.16445385	0.1405925	2.2759559	2.1954825	-0.40572703	-0.4791854	-0.21605732	-0.18358403	0.19305076	0.16048983	2.4297993	2.3959639	0.045170281	0.041193821	4.1471233	1.9822016	3.3805799	6.4323268	3.3805799	1.8845091	2.0066223	1.4805064	2.033978	1.4805064	-2.5772731	-1.6933185	0	0	6.3168888	4.2678919	4.8670769	4.040843	0.062249959	0	14	14	8.1810503	14	1.2635957	1	0.038180292	0	8.5917158	8.1000004	4.296875	3.4082839	2.25	1.9911112	5.3706241	5.2554688	2.5553384	2.0894046	1.2859687	1.1643749	1.1436468	1.09808	2	2	0	2	0	0	1.402	1.145	-1.29498	-2.11092	0.18914808	3.5351949	-41616.898	-38732.316	-208141.09	-180127.56	62.065578	-20.58934	-9.84128	-9.59478	9.84128	9.59478	-0.48436999	-0.18227001	4.9122615	4.0626645	0	0.16444288	0.35455284	0.87169641	0.68002295	12	6	2	1	1	1	0	0	0.69979686	0.94060105	-0.69979686	-0.94060105	0.11853687	0.26552799	0.37613976	0.38895503	66.983665	15.004698	34.123089	17.061544	0	0	0	17.238026	0	12.949531	0	0	0	0	53.436695	33.211121	0	36.764713	0	0	0	0	0	11.365152	13.566921	0	6.6511192	0.93149751	0.78243309	0.39058763	0.59163827	0.068502493	0.13262282	0.068502493	0.21756692	0.60941237	0.40836176	0	0.084944107	154.54344	119.2801	64.801849	90.193871	11.365152	20.21804	11.365152	33.167572	101.10675	62.253799	0	12.949531	0.42857143	0.40000001	0.75	0.66666669	0.002	3.375421	-37620.883	-35571.645	-202740.56	-176212.33	62.247051	-22.473249	-10.05942	-9.6924801	10.05942	9.6924801	-0.74511999	-0.080159999	1078.6625	640.38373	174.23009	223.19135	923.57751	428.07513	1059.5173	629.50098	903.41425	270.05072	141.15398	357.47525	34.094257	12.857742	165.9086	152.44768	165.9086	152.44768	4	3	0	0	2.6279612	2.1766391	2	1	0.16666667	0.1	2.1436	1.09392	0	32.897186	33.57106	5.2587838	0	0	0	0	0	30.233366	0	0	0	0	145.80132	70.572739	0	0	0	33.326015	4.7467999	3.9696901	0	23.862217	33.57106	0	0	0	0	6.37115	6.37115	32.897186	139.43016	70.572739	0	5.2587838	0	33.326015	2.4158883	1.934359	1.461054	1.6966461	0.51345599	0.39260253	25.780001	43.09	0.68129086	0.72192812	4.7004399	4.321928	2.5500309	2.1508632	6.8458409	6.3392239	165.9086	152.44768	225.69269	193.57848	162.75	137.125	182.66962	161.5265	11.365152	13.566921	0	17.742489	148.84908	97.059509	0	12.949531	11.365152	31.30941	0.19694869	5.5076456	0.27579504	0.24896024	2.9714127	2.9334712	2.3835268	2.1369221	0.9470554	1.086759	0.38167959	0.48707041	0.20736325	0.22500554	0.068712585	0.093774132	4.79E-05	0.036886763	0	0.007750335	557.875	443.75	325.5	248.5	239.25	188.625	207.25	166.875	184.625	143.125	166.75	116.875	114	61.25	51.125	27.125	6.9462218	0.5	0.5	0.5	6.7082038	0.70710677	0.5	0.70710677	0.5	0.5	0.70710677	0.5	-2.1682723	-2.1767681	-2.1621931	-2.1647606	-2.1616476	-2.1616585	-5.0188084	-6.4895892	-4.9200706	-6.4377151	-4.888772	-6.4141817	1.158955	1.1453627	246.25	130.75	269.375	146.5	147.5	86.625	52.125	33.875	21.875	14.375	5.625	6.375	0.125	2.75	0	0.5	0.091431558	0.11398277	0.027141133	0.046441946	0.008605279	1.0956171	0.049545467	0.9639799	0.062032763	1.0772038	0.080346845	1.3586004	0.098848365	1.5964013	0.090419061	1.5651569	0.12506706	0.63523316	0.053469729	0.51671469	0.009347295	0.77928686	0.024161747	2.1253989	0.020173574	3.1520483	0.14831692	3.8580523	0.16631973	4.4489665	1.2215909	5.0633683	6.6139822	5.224546	0	5.0328765	1.3267037	1.2822367	309.88455	279.39459	411.125	358.25	812.125	679.625	424.25	359.25	152	157.5	52.125	56	21.875	21.5	5.625	7.75	0.125	2.75	0	0.5	565.875	548.875	154.875	212.75	4.5	70.875	0	22.125	0	7.125	0	1.375	0	0	156.188	135.166	198	114	14	12	58	46
"4,4'-bipyridine"	3-methylbenzamide	Yes	OP	c1(-c2ccncc2)ccncc1	O=C(N)c1cc(C)ccc1	0.001	3.3975573	-41582.195	-38642.844	-209023.16	-178162.97	68.084457	-23.237789	-10.07994	-9.6496096	10.07994	9.6496096	-0.59881002	-0.17439	25.134344	21.983137	351.04904	320.50458	351.04904	320.50458	1	1	1	1	0	0	0	0	2	1	12	6	20	19	0	1	2	2	12	10	10	7	27.21928	28.181297	1.3609641	1.4832262	10	8	0	0	0	8	9	0	2	1	0	1	0	0	0	1.829927	2.3725212	-2.2026258	-2.2890062	-0.62265533	-0.57894164	0.7213912	0.6277042	2.1673689	2.2538128	-2.0326467	-2.459646	-0.53807992	-0.47437739	0.80591482	0.69100052	2.3599093	2.3759024	-1.8658352	-1.992982	-0.49986199	-0.43203786	0.85431087	0.77357233	2.5094316	2.564034	11.385656	10.136863	1	1	0.07692308	0.1	12	6	21	19	0	1	13	10	1	2	1	1	0.07692308	0.1	9	12	0	0	8.2257681	7.5604777	6.5132294	5.7949996	5.6188021	4.809401	6.8115549	5.5604777	5.9663267	4.6983771	3.7708294	3.0641665	2.7380338	2.5713673	3.9663265	3.5436769	0	0	0	0	0.9596805	0.96289223	0.69203836	0.6982491	7	5	10.90208	1.9848717	3.0325942	2.1835983	-9.5322781	-15.04337	-1.5757165	-9.5909004	6.11E-05	6.37E-15	0	0	1.57E+08	6.33E+11	-0.95088822	-3.3202224	1.57E+08	6.33E+11	-13.650018	-12.476346	7.4492712	3.9855051	5.6036644	5.2123423	1.9958699	5.4066691	7.9565611	5.4524698	-0.75213075	-0.81707257	-0.35712081	-0.36714935	0.09636227	0.069303557	2.1152592	2.090143	-0.72525668	-1.3703432	-0.26386139	-0.24521233	0.16445385	0.1510638	2.2759559	2.1883729	-0.40572703	-0.47907156	-0.21605732	-0.20004645	0.19305076	0.17579947	2.4297993	2.3837216	0.045170281	0.015019448	4.1471233	1.9816669	3.3805799	6.4235063	3.3805799	1.8736858	2.0066223	1.4830941	2.033978	1.4830941	-2.5772731	-1.6928421	0	0	6.3168888	4.2678924	4.8670769	4.040843	0.062249959	0	14	14	8.1810503	14	1.2635957	1	0.038180292	0	8.5917158	8.1000004	4.296875	3.4082839	2.25	2.2857144	5.3706241	5.2554688	2.5553384	2.0894046	1.2859687	1.336655	1.1436468	1.09808	2	2	0	2	0	0	1.402	1.184	-1.29498	-2.11092	0.18914808	3.4425669	-41616.898	-38729.516	-208141.09	-177262.45	62.065578	-17.79425	-9.84128	-9.6228704	9.84128	9.6228704	-0.48436999	-0.39816001	4.9122615	4.0589261	0	0.16444288	0.26342458	0.87169641	0.74091768	12	6	2	1	1	1	0	0	0.69979686	0.93862975	-0.69979686	-0.93862975	0.11853687	0.26582408	0.37613976	0.38977951	66.983665	15.004698	34.123089	17.061544	0	0	0	17.238026	0	12.949531	0	0	0	0	53.436695	45.466026	0	24.509808	0	0	0	0	0	11.365152	13.566921	0	6.6511192	0.93149751	0.78243309	0.39058763	0.59163827	0.068502493	0.13262282	0.068502493	0.21756692	0.60941237	0.40836176	0	0.084944107	154.54344	119.2801	64.801849	90.193871	11.365152	20.21804	11.365152	33.167572	101.10675	62.253799	0	12.949531	0.42857143	0.40000001	0.75	0.66666669	0.002	3.3851993	-37620.883	-35572.828	-202740.56	-173424.64	62.247051	-23.6556	-10.05942	-9.6903696	10.05942	9.6903696	-0.74511999	-0.31608999	1078.6625	729.42969	174.23009	191.73344	923.57751	539.27649	1059.5173	727.84949	903.41425	213.15866	141.15398	514.69073	34.094257	1.5803201	165.9086	152.44768	165.9086	152.44768	4	3	0	0	2.6279612	2.3230469	2	1	0.16666667	0.1	2.1436	1.09392	0	32.897186	33.57106	5.2587838	0	0	0	0	0	30.233366	0	0	0	0	145.80132	70.572739	0	0	0	33.326015	4.7467999	3.9696901	0	23.862217	33.57106	0	0	0	0	6.37115	6.37115	32.897186	139.43016	70.572739	0	5.2587838	0	33.326015	2.4158883	2.343612	1.461054	1.432463	0.51345599	0.28721869	25.780001	43.09	0.68129086	0.72192812	4.7004399	4.321928	2.5500309	2.2245147	6.8458409	6.3255587	165.9086	152.44768	225.69269	193.57848	162.75	140.375	182.66962	162.81767	11.365152	13.566921	0	17.742489	148.84908	97.059509	0	12.949531	11.365152	31.30941	0.19694869	5.8931985	0.27579504	0.22512236	2.9714127	2.9285431	2.3835268	2.0772357	0.9470554	1.1664014	0.38167959	0.48307699	0.20736325	0.22631633	0.068712585	0.091122448	4.79E-05	0.037723511	0	0.002318737	557.875	439.625	325.5	255.25	239.25	194	207.25	170.875	184.625	147	166.75	104	114	58.375	51.125	31.875	6.9462218	6.5	0.5	0.5	6.7082038	6.5192022	0.5	0.5	0.5	0.5	0.70710677	1	-2.1682723	-2.0950401	-2.1621931	-2.0781298	-2.1616476	-2.0758641	-5.0188084	-6.4584117	-4.9200706	-6.4049492	-4.888772	-5.9722304	1.158955	1.1572834	246.25	135.125	269.375	145.375	147.5	101.75	52.125	38.5	21.875	16.25	5.625	7.25	0.125	3	0	0.25	0.091431558	0.11340206	0.027141133	0.045354791	0.008605279	1.1332322	0.049545467	1.0308877	0.062032763	1.256081	0.080346845	1.5414611	0.098848365	1.802081	0.090419061	1.5866282	0.12506706	0.74815756	0.053469729	0.46073383	0.009347295	0.91160041	0.024161747	2.3083344	0.020173574	3.3034763	0.14831692	4.1188235	0.16631973	4.6437812	1.2215909	5.2100401	6.6139822	5.532908	0	5.4720721	1.3267037	1.2791324	309.88455	286.81549	411.125	366.875	812.125	691.75	424.25	368.375	152	167.5	52.125	57.375	21.875	22	5.625	7.75	0.125	3	0	0.25	565.875	556.625	154.875	223	4.5	65.75	0	18.875	0	5.75	0	0.5	0	0	156.188	135.166	198	117	14	11	58	46
"4,4'-bipyridine"	4-methylbenzamide	No	OP	c1(-c2ccncc2)ccncc1	O=C(N)c1ccc(C)cc1	0.001	3.805017	-41582.195	-38643.016	-209023.16	-177404.09	68.084457	-23.245331	-10.07994	-9.65347	10.07994	9.65347	-0.59881002	-0.21768001	25.134344	21.983137	351.04904	321.11249	351.04904	321.11249	1	1	1	1	0	0	0	0	2	1	12	6	20	19	0	1	2	2	12	10	10	7	27.21928	28.181297	1.3609641	1.4832262	10	8	0	0	0	8	9	0	2	1	0	1	0	0	0	1.829927	2.3101141	-2.2026258	-2.2873402	-0.62265533	-0.64700824	0.7213912	0.69764048	2.1673689	2.2483799	-2.0326467	-2.4589057	-0.53807992	-0.53807992	0.80591482	0.69487619	2.3599093	2.3756328	-1.8658352	-1.9910978	-0.49986199	-0.47558349	0.85431087	0.85431087	2.5094316	2.5595021	11.385656	10.136863	1	1	0.07692308	0.1	12	6	21	19	0	1	13	10	1	2	1	1	0.07692308	0.1	9	12	0	0	8.2257681	7.5604777	6.5132294	5.7949996	5.6188021	4.809401	6.8115549	5.5604777	5.9663267	4.6983771	3.7708294	3.0641665	2.7380338	2.5713673	3.9663265	3.5436769	0	0	0	0	0.9596805	0.96289223	0.69203836	0.6982491	7	6	10.90208	1.7620943	3.0325942	2.2089384	-9.5322781	-15.279956	-1.5757165	-9.8216419	6.11E-05	4.26E-14	0	0	1.57E+08	3.92E+09	-0.95088822	-1.7270333	1.57E+08	3.92E+09	-13.650018	-12.511865	7.4492712	3.9617312	5.6036644	5.1879759	1.9958699	5.4130669	7.9565611	5.4583135	-0.75213075	-0.8170014	-0.35712081	-0.38691753	0.09636227	0.080421023	2.1152592	2.0835216	-0.72525668	-1.3703294	-0.26386139	-0.26386139	0.16445385	0.16445385	2.2759559	2.1845284	-0.40572703	-0.47882202	-0.21605732	-0.21605732	0.19305076	0.19305076	2.4297993	2.3775785	0.045170281	0.013499177	4.1471233	1.9816463	3.3805799	6.4246197	3.3805799	1.8747274	2.0066223	1.4827996	2.033978	1.4827996	-2.5772731	-1.6924021	0	0	6.3168888	4.2678924	4.8670769	4.040843	0.062249959	0	14	14	8.1810503	14	1.2635957	1	0.038180292	0	8.5917158	8.1000004	4.296875	3.4082839	2.25	2.2857144	5.3706241	5.2554688	2.5553384	2.0894046	1.2859687	1.336655	1.1436468	1.09808	2	2	0	2	0	0	1.402	1.147	-1.29498	-2.11092	0.18914808	3.4966872	-41616.898	-38729.77	-208141.09	-176482.55	62.065578	-18.04668	-9.84128	-9.6500702	9.84128	9.6500702	-0.48436999	-0.46908	4.9122615	4.0589261	0	0.16444288	0.17617375	0.87169641	0.82792163	12	6	2	1	1	1	0	0	0.69979686	0.93841612	-0.69979686	-0.93841612	0.11853687	0.26587591	0.37613976	0.38986835	66.983665	15.004698	34.123089	17.061544	0	0	0	17.238026	0	12.949531	0	0	0	0	53.436695	43.257484	0	26.718348	0	0	0	0	0	11.365152	13.566921	0	6.6511192	0.93149751	0.78243309	0.39058763	0.59163827	0.068502493	0.13262282	0.068502493	0.21756692	0.60941237	0.40836176	0	0.084944107	154.54344	119.2801	64.801849	90.193871	11.365152	20.21804	11.365152	33.167572	101.10675	62.253799	0	12.949531	0.42857143	0.5	0.75	1	0.002	3.7616386	-37620.883	-35572.949	-202740.56	-172734.45	62.247051	-23.77895	-10.05942	-9.6449203	10.05942	9.6449203	-0.74511999	-0.34959999	1078.6625	773.29382	174.23009	135.95567	923.57751	638.9184	1059.5173	771.71356	903.41425	253.41277	141.15398	518.30072	34.094257	1.5803201	165.9086	152.44768	165.9086	152.44768	4	3	0	0	2.6279612	2.3918753	2	1	0.16666667	0.1	2.1436	1.09392	0	32.897186	33.57106	5.2587838	0	0	0	0	0	30.233366	0	0	0	0	145.80132	70.572739	0	0	0	33.326015	4.7467999	3.9696901	0	23.862217	33.57106	0	0	0	0	6.37115	6.37115	32.897186	139.43016	70.572739	0	5.2587838	0	33.326015	2.4158883	2.4720409	1.461054	1.3010706	0.51345599	0.28721645	25.780001	43.09	0.68129086	0.72192812	4.7004399	4.321928	2.5500309	2.3442218	6.8458409	6.3056221	165.9086	152.44768	225.69269	193.57848	162.75	140.375	182.66962	162.1768	11.365152	13.566921	0	17.742489	148.84908	97.059509	0	12.949531	11.365152	31.30941	0.19694869	6.2479401	0.27579504	0.23329835	2.9714127	2.9396281	2.3835268	2.1289504	0.9470554	1.164983	0.38167959	0.48218927	0.20736325	0.22758242	0.068712585	0.094376348	4.79E-05	0.038869463	0	0.003747573	557.875	446.5	325.5	259.75	239.25	195.75	207.25	173.25	184.625	152.875	166.75	114.625	114	67.75	51.125	36	6.9462218	2.0615528	0.5	0.5	6.7082038	1.5811388	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.1682723	-2.0697124	-2.1621931	-2.0691376	-2.1616476	-2.0578001	-5.0188084	-6.3207417	-4.9200706	-6.2385993	-4.888772	-5.9944386	1.158955	1.162964	246.25	143.25	269.375	150.625	147.5	99.875	52.125	36.75	21.875	16.125	5.625	8	0.125	3.25	0	0.25	0.091431558	0.11302682	0.027141133	0.05050505	0.008605279	1.1418591	0.049545467	1.1099908	0.062032763	1.4421363	0.080346845	1.7202605	0.098848365	1.9524918	0.090419061	1.4032946	0.12506706	0.52573556	0.053469729	0.54823792	0.009347295	0.93121225	0.024161747	2.3865438	0.020173574	3.502857	0.14831692	4.3332839	0.16631973	4.8114443	1.2215909	5.4735327	6.6139822	5.5899043	0	5.3257923	1.3267037	1.26926	309.88455	286.58432	411.125	363.75	812.125	701.375	424.25	377.625	152	166.125	52.125	56.375	21.875	22.125	5.625	8.75	0.125	3.25	0	0.25	565.875	558.125	154.875	227	4.5	66.25	0	19.625	0	6	0	0.75	0	0	156.188	135.166	198	120	14	11	58	46
Fumaric acid	2-nitrobenzoic acid	No	OP	O=C(O)/C=C/C(=O)O	O=[N+]([O-])c1c(C(=O)O)cccc1	0.055036351	6.3540125	-42649.785	-56506.293	-143274.58	-253935.31	-166.25302	-56.293678	-11.66523	-10.89665	11.66523	10.89665	-1.1843801	-1.31308	12.915172	19.961966	274.78268	315.18402	274.78268	315.18402	0	1	0	1	2	0	2	0	4	2	0	6	12	17	4	2	8	4	8	12	2	7	19.01955	30.225744	1.5849625	1.7779849	4	7	0	0	0	4	5	0	0	1	4	4	0	0	0	3.01139	2.5854459	-2.0091348	-2.1301708	-0.60566598	-0.58933073	0.57764304	0.65857124	2.1177361	2.2703171	-2.1234715	-2.1223109	-0.56604773	-0.50704771	0.561396	0.7210108	2.0407834	2.3255181	-1.7405318	-1.8805166	-0.40947881	-0.43030608	0.71113151	0.7895571	2.382458	2.5042048	6.2888279	7.6800351	2	2	0.2857143	0.16666667	0	6	11	17	3	2	7	12	1	1	2	2	0.2857143	0.16666667	8	9	0	0	6.5689139	9.1378279	3.8656244	5.9285731	2.1547005	3.809401	2.5689142	4.5604777	3.6258976	5.6258979	1.7661455	3.0938363	0.91068363	2.0773504	1.3164966	2.9831634	0	0	0	0	1.2633687	1.2310865	0.9277361	0.89415747	5	5	-30.074915	20.702192	5.8889399	7.2294078	-54.848225	-14.847375	-52.092785	-1.4736782	4.07E-14	0.000189208	0	0	1.11E+10	1.69E+12	-2.6443949	-4.4527168	1.11E+10	1.69E+12	-15.33504	-14.593345	1.4133197	3.2006845	18.95606	18.743385	14.715611	11.745589	2.7554424	13.373696	-0.69823492	-0.72897232	-0.49323711	-0.46389544	0.14313577	0.12072768	1.6859769	2.0788631	-0.87643945	-0.85474324	-0.45795456	-0.31031492	0.10976067	0.18724751	1.6225802	2.1476982	-0.40565348	-0.49113667	-0.25004312	-0.21994182	0.24794392	0.23353656	1.9330758	2.3203974	0	0.030673778	4.4198661	5.0317793	7.8035707	5.4978933	2.0023739	2.5286608	-0.62778115	1.2734691	-0.20034125	1.5423065	-0.27674231	-2.0915129	0	0	3.0383604	5.4038501	2.6062317	4.1094437	-1.9896269	-0.99922603	3.8796387	3.8890491	14	14	1.0594369	1.0063382	7.0078869	4.2709265	8	10.083333	3.9375	4.296875	7.1999998	2.4930749	5.4933701	6.7430162	2.5346303	2.7548637	4.3750858	1.5457405	1.7404579	1.5480075	4	5	2	1	0	0	-0.056000002	1.516	-0.088040002	-2.14451	0.32994092	5.8332024	-42828.902	-56673.402	-142883.44	-252318.98	-164.20073	-48.662449	-11.27348	-10.63893	11.27348	10.63893	-0.98351997	-1.2446899	2.4818311	3.9593544	1	0.13791189	0.50363976	0.86208808	0.56691289	1	6	0	1	2	2	0	0	1.1760144	1.2613411	-1.1760144	-1.2613411	0.24165575	0.23611037	0.27884647	0.25950474	24.509808	12.254904	8.5307722	21.089579	0	2.2085397	0	0	20.648346	10.324173	29.416998	21.408051	0	0	0	12.254904	0	24.509808	0	0	0	0	0	27.133842	47.497971	15.535081	7.7675405	0.26269624	0.4539279	0.33924845	0.57766032	0.33924845	0.34689355	0.73730373	0.54607213	0.66075152	0.42233968	0.39805529	0.19917855	33.040581	72.317734	42.668922	92.03022	42.668922	55.265511	92.734268	86.997734	83.105927	67.285248	50.065342	31.732224	0.40000001	0.40000001	0.66666669	0.66666669	0.004582576	6.0714993	-39450.703	-51663.715	-139651.06	-246172.5	-164.87354	-68.8899	-11.52284	-10.9046	11.52284	10.9046	-1.14289	-1.28169	609.83728	852.42932	84.103813	414.6886	525.73346	466.78662	609.83728	823.38336	474.52957	384.44003	135.30771	436.20477	0	31.784515	125.77485	159.31546	125.77485	159.31546	3	3	0	1	2.2921512	2.2584734	0	1	0	0	-0.28819999	1.293	0	0	15.490929	14.83108	47.724434	0	50.770454	76.320236	0	27.047791	0	0	0	0	35.286369	70.572739	0	0	0	2.7567475	2.44116	4.0055699	47.724434	30.947832	0	0	50.770454	76.320236	0	3.185575	0	2.7567475	35.286369	70.572739	15.490929	7.7454643	0	0	2.2773123	1.9347379	0.89625216	1.6330873	0	0.33884865	74.599998	83.120003	0.75787848	0.65002245	3.8073549	4.5849624	2.2623148	2.2819316	5.6119804	6.8899331	125.77485	159.31546	125.11316	186.90221	91.875	135.75	124.47218	162.56578	0	0	0	0	31.616989	76.170105	29.416998	48.639549	54.267685	27.133842	0.15241912	4.733634	0.042823657	0.14361867	3.2886221	2.9683447	2.919759	2.4274874	2.0118423	1.6398383	1.2028234	0.84196991	0.65328866	0.32915705	0.27129084	0.073528334	0.010629786	0.003252617	0	0	229.75	418.5	126.375	226.25	90.125	163.375	71.875	132.375	60.25	111.625	49	85.75	32.125	47.625	16.875	24.125	2.5	7.0887237	2.1213202	6.8738637	0.5	0.70710677	10.59481	0.5	10.440307	0.70710677	0.5	0.5	-1.8225201	-2.2728889	-1.8166306	-2.2499936	-1.8103366	-2.2314031	-5.2789936	-5.4909844	-5.2685728	-5.2129159	-5.2497702	-4.9392242	1.1791598	1.1661441	285.375	191.625	367.625	283	257.375	231.875	117.625	91.5	51.75	28.25	17.625	7	1.125	0.25	0	0	0.58945906	0.17750573	0.24695653	0.052880075	0.037306748	1.4815019	0.063281603	1.5059248	0.069497034	1.6592076	0.1757984	2.1005094	0.13086522	2.3891401	0.048133202	2.4459577	0.25151354	1.637305	0.2915777	0.90588033	0.011959844	0.45692596	0.011035565	1.4336166	0.025447119	2.0111544	0.047987916	2.5311062	0.1090145	3.0805688	0.20335537	4.1225567	0.59077197	4.9418616	0	0	1.1407374	1.2744392	241.29131	291.3046	275.25	371.25	739.125	769.375	513.25	482.625	286	260	125.375	95.375	53.125	29	17.75	7	1.125	0.25	0	0	453.75	577.75	145.625	199.625	28.625	28.125	7.75	3.875	1.375	0.75	0.125	0	0	0	116.072	167.12	74	188	5	16	30	56
Fumaric acid	3-nitrobenzoic acid	No	OP	O=C(O)/C=C/C(=O)O	O=[N+]([O-])c1cc(C(=O)O)ccc1	0.055036351	3.3179007	-42649.785	-56512.535	-143274.58	-246337.03	-166.25302	-62.5326	-11.66523	-10.97054	11.66523	10.97054	-1.1843801	-1.46244	12.915172	19.961966	274.78268	319.88965	274.78268	319.88965	0	1	0	1	2	0	2	0	4	2	0	6	12	17	4	2	8	4	8	12	2	7	19.01955	30.225744	1.5849625	1.7779849	4	7	0	0	0	4	5	0	0	1	4	4	0	0	0	3.01139	2.4419808	-2.0091348	-2.1325345	-0.60566598	-0.60297489	0.57764304	0.66774911	2.1177361	2.246711	-2.1234715	-2.1157587	-0.56604773	-0.52026588	0.561396	0.73094034	2.0407834	2.3240469	-1.7405318	-1.8773893	-0.40947881	-0.44095275	0.71113151	0.80073094	2.382458	2.4975996	6.2888279	7.6800351	2	2	0.2857143	0.16666667	0	6	11	17	3	2	7	12	1	1	2	2	0.2857143	0.16666667	8	9	0	0	6.5689139	9.1378279	3.8656244	5.9285731	2.1547005	3.809401	2.5689142	4.5604777	3.6258976	5.6090608	1.7661455	3.0878534	0.91068363	2.0713673	1.3164966	2.9663265	0	0	0	0	1.2633687	1.2276951	0.9277361	0.89415747	5	6	-30.074915	30.820707	5.8889399	7.124001	-54.848225	2.9053838	-52.092785	12.996028	4.07E-14	-1.11E-14	0	0	1.11E+10	5.45E+11	-2.6443949	-3.4078498	1.11E+10	5.45E+11	-15.33504	-12.262068	1.4133197	3.0656977	18.95606	13.737476	14.715611	7.6349802	2.7554424	10.090644	-0.69823492	-0.71262687	-0.49323711	-0.46935239	0.14313577	0.14153688	1.6859769	2.0649443	-0.87643945	-0.85437024	-0.45795456	-0.35036027	0.10976067	0.19577299	1.6225802	2.1428103	-0.40565348	-0.49121353	-0.25004312	-0.22698547	0.24794392	0.23925696	1.9330758	2.3130014	0	0	4.4198661	5.1219287	7.8035707	5.8744531	2.0023739	2.9842839	-0.62778115	1.1375784	-0.20034125	1.4041466	-0.27674231	-2.000941	0	0	3.0383604	5.3978744	2.6062317	4.1086416	-1.9896269	-0.99786597	3.8796387	4.3301258	14	14	1.0594369	1.0153724	7.0078869	3.6662633	8	10.083333	3.9375	4.296875	7.1999998	2.7777777	5.4933701	6.7430162	2.5346303	2.7548637	4.3750858	1.7222602	1.7404579	1.5480075	4	5	2	1	0	0	-0.056000002	1.5549999	-0.088040002	-2.14451	0.32994092	4.4463406	-42828.902	-56674.18	-142883.44	-244828.23	-164.20073	-49.441441	-11.27348	-10.68432	11.27348	10.68432	-0.98351997	-1.50894	2.4818311	3.955616	1	0.13791189	0.24543263	0.86208808	0.75456738	1	6	0	1	2	2	0	0	1.1760144	1.2066463	-1.1760144	-1.2066463	0.24165575	0.2415372	0.27884647	0.27140298	24.509808	24.509808	8.5307722	23.298119	0	0	0	0	20.648346	10.324173	29.416998	21.408051	0	0	0	12.254904	0	12.254904	0	0	0	0	0	27.133842	47.497971	15.535081	7.7675405	0.26269624	0.4539279	0.33924845	0.50073808	0.33924845	0.34689355	0.73730373	0.54607213	0.66075152	0.49926195	0.39805529	0.19917855	33.040581	72.317734	42.668922	79.775314	42.668922	55.265511	92.734268	86.997734	83.105927	79.540146	50.065342	31.732224	0.40000001	0.5	0.66666669	1	0.004582576	3.3706806	-39450.703	-51668.234	-139651.06	-239102.72	-164.87354	-73.060822	-11.52284	-10.94373	11.52284	10.94373	-1.14289	-1.4852	609.83728	1093.5754	84.103813	268.39908	525.73346	825.17633	609.83728	1093.5754	474.52957	271.76022	135.30771	821.81525	0	0	125.77485	159.31546	125.77485	159.31546	3	3	0	1	2.2921512	2.5580566	0	1	0	0.75	-0.28819999	1.293	0	0	15.490929	14.83108	47.724434	0	50.770454	76.320236	0	27.047791	0	0	0	0	35.286369	70.572739	0	0	0	2.7567475	2.44116	4.0055699	47.724434	30.947832	0	0	50.770454	76.320236	0	3.185575	0	2.7567475	35.286369	70.572739	15.490929	7.7454643	0	0	2.2773123	2.1152375	0.89625216	1.5793339	0	0	74.599998	83.120003	0.75787848	0.65002245	3.8073549	4.5849624	2.2623148	2.4735358	5.6119804	6.8644905	125.77485	159.31546	125.11316	186.90221	91.875	136.125	124.47218	163.06297	0	0	0	0	31.616989	76.170105	29.416998	48.639549	54.267685	27.133842	0.15241912	3.2753377	0.042823657	0.15226351	3.2886221	3.0238528	2.919759	2.639766	2.0118423	1.9439275	1.2028234	0.7341072	0.65328866	0.31604984	0.27129084	0.10906146	0.010629786	0.020932784	0	0	229.75	460.25	126.375	262.625	90.125	185	71.875	146.25	60.25	118.5	49	93.625	32.125	66.875	16.875	44.75	2.5	0.5	2.1213202	0.70710677	0.5	0.5	10.59481	0.5	10.440307	1	0.5	0.5	-1.8225201	-2.3460646	-1.8166306	-2.3408315	-1.8103366	-2.3273988	-5.2789936	-5.8162389	-5.2685728	-5.7057824	-5.2497702	-5.6180167	1.1791598	1.1805353	285.375	219	367.625	314.375	257.375	246.375	117.625	82.875	51.75	28.75	17.625	10	1.125	1.875	0	0	0.58945906	0.15945946	0.24695653	0.068376072	0.037306748	0.70992792	0.063281603	0.65453178	0.069497034	0.68254882	0.1757984	0.78135705	0.13086522	0.88077247	0.048133202	0.78107303	0.25151354	0.51429343	0.2915777	0.61047041	0.011959844	0.27809304	0.011035565	0.56661576	0.025447119	0.93701535	0.047987916	1.9095407	0.1090145	2.6019382	0.20335537	3.4157531	0.59077197	3.7768512	0	0	1.1407374	1.2615823	241.29131	296.15588	275.25	373.625	739.125	822.75	513.25	529.125	286	276.5	125.375	86.75	53.125	29.5	17.75	10	1.125	1.875	0	0	453.75	603.75	145.625	214.75	28.625	30.125	7.75	3.875	1.375	0.75	0.125	0	0	0	116.072	167.12	74	197	5	15	30	56
Fumaric acid	4-nitrobenzoic acid	No	OP	O=C(O)/C=C/C(=O)O	O=[N+]([O-])c1ccc(C(=O)O)cc1	0.055036351	3.4239056	-42649.785	-56511.996	-143274.58	-244269.45	-166.25302	-61.994289	-11.66523	-10.89753	11.66523	10.89753	-1.1843801	-1.73095	12.915172	19.961966	274.78268	321.18588	274.78268	321.18588	0	1	0	1	2	0	2	0	4	2	0	6	12	17	4	2	8	4	8	12	2	7	19.01955	30.225744	1.5849625	1.7779849	4	7	0	0	0	4	5	0	0	1	4	4	0	0	0	3.01139	2.3313606	-2.0091348	-2.1332881	-0.60566598	-0.61680239	0.57764304	0.68517178	2.1177361	2.2399044	-2.1234715	-2.1139612	-0.56604773	-0.52472401	0.561396	0.75765908	2.0407834	2.3236077	-1.7405318	-1.8764277	-0.40947881	-0.4641057	0.71113151	0.82216877	2.382458	2.4956498	6.2888279	7.6800351	2	2	0.2857143	0.16666667	0	6	11	17	3	2	7	12	1	1	2	2	0.2857143	0.16666667	8	9	0	0	6.5689139	9.1378279	3.8656244	5.9285731	2.1547005	3.809401	2.5689142	4.5604777	3.6258976	5.6090608	1.7661455	3.0878534	0.91068363	2.0713673	1.3164966	2.9663265	0	0	0	0	1.2633687	1.2154181	0.9277361	0.89415747	5	7	-30.074915	36.625065	5.8889399	7.1043973	-54.848225	9.0390482	-52.092785	19.180468	4.07E-14	-2.77E-14	0	0	1.11E+10	1.97E+12	-2.6443949	-4.0104113	1.11E+10	1.97E+12	-15.33504	-12.274323	1.4133197	3.1228781	18.95606	13.744118	14.715611	7.2173209	2.7554424	10.14142	-0.69823492	-0.69639415	-0.49323711	-0.46420157	0.14313577	0.13456658	1.6859769	2.0592437	-0.87643945	-0.85413015	-0.45795456	-0.32735738	0.10976067	0.19468829	1.6225802	2.1402073	-0.40565348	-0.49112451	-0.25004312	-0.23003867	0.24794392	0.24034032	1.9330758	2.3093266	0	0	4.4198661	5.1395617	7.8035707	5.9470911	2.0023739	3.0759397	-0.62778115	1.1095557	-0.20034125	1.3800148	-0.27674231	-1.9843236	0	0	3.0383604	5.401701	2.6062317	4.1091552	-1.9896269	-0.99738365	3.8796387	4.4188299	14	14	1.0594369	1.0183356	7.0078869	3.5447857	8	10.083333	3.9375	4.296875	7.1999998	2.7777777	5.4933701	6.7430162	2.5346303	2.7548637	4.3750858	1.7222602	1.7404579	1.5480075	4	5	2	1	0	0	-0.056000002	1.518	-0.088040002	-2.14451	0.32994092	3.910464	-42828.902	-56675.496	-142883.44	-242876.14	-164.20073	-50.748821	-11.27348	-10.61972	11.27348	10.61972	-0.98351997	-1.43768	2.4818311	3.955616	1	0.13791189	0.13843702	0.86208808	0.86156297	1	6	0	1	2	2	0	0	1.1760144	1.1885309	-1.1760144	-1.1885309	0.24165575	0.24504295	0.27884647	0.27554139	24.509808	26.718348	8.5307722	21.089579	0	0	0	0	20.648346	10.324173	29.416998	21.408051	0	0	0	24.509808	0	0	0	0	0	0	0	27.133842	47.497971	15.535081	7.7675405	0.26269624	0.4539279	0.33924845	0.50073808	0.33924845	0.34689355	0.73730373	0.54607213	0.66075152	0.49926195	0.39805529	0.19917855	33.040581	72.317734	42.668922	79.775314	42.668922	55.265511	92.734268	86.997734	83.105927	79.540146	50.065342	31.732224	0.40000001	0.42857143	0.66666669	0.75	0.004582576	3.7504435	-39450.703	-51667.707	-139651.06	-236947.09	-164.87354	-72.882149	-11.52284	-10.89008	11.52284	10.89008	-1.14289	-1.69427	609.83728	1226.1533	84.103813	169.74501	525.73346	1056.4083	609.83728	1226.1533	474.52957	351.8157	135.30771	874.33759	0	0	125.77485	159.31546	125.77485	159.31546	3	4	0	0	2.2921512	2.708683	0	1	0	0	-0.28819999	1.293	0	0	15.490929	14.83108	47.724434	0	50.770454	76.320236	0	27.047791	0	0	0	0	35.286369	70.572739	0	0	0	2.7567475	2.44116	4.0055699	47.724434	30.947832	0	0	50.770454	76.320236	0	3.185575	0	2.7567475	35.286369	70.572739	15.490929	7.7454643	0	0	2.2773123	2.3501408	0.89625216	1.33769	0	0	74.599998	83.120003	0.75787848	0.65002245	3.8073549	4.5849624	2.2623148	2.6133058	5.6119804	6.8320513	125.77485	159.31546	125.11316	186.90221	91.875	137.5	124.47218	162.22215	0	0	0	0	31.616989	76.170105	29.416998	48.639549	54.267685	27.133842	0.15241912	2.8021433	0.042823657	0.17614825	3.2886221	3.0802639	2.919759	2.7987235	2.0118423	2.2440007	1.2028234	0.69288176	0.65328866	0.25789443	0.27129084	0.047577064	0.010629786	0.005552572	0	0	229.75	448.5	126.375	259.125	90.125	182.75	71.875	138	60.25	103.375	49	81.375	32.125	62.375	16.875	46.625	2.5	0.5	2.1213202	0.5	0.5	1	10.59481	1	10.440307	1.118034	0.5	0.5	-1.8225201	-2.3162749	-1.8166306	-2.3135495	-1.8103366	-2.3052547	-5.2789936	-5.3163619	-5.2685728	-5.2465367	-5.2497702	-5.1376472	1.1791598	1.1819232	285.375	232.875	367.625	346.875	257.375	270.875	117.625	72.125	51.75	22.5	17.625	3.375	1.125	0.625	0	0	0.58945906	0.12859097	0.24695653	0.025362318	0.037306748	0.52892375	0.063281603	0.50073993	0.069497034	0.42470616	0.1757984	0.30174422	0.13086522	0.28244919	0.048133202	0.24912761	0.25151354	0.41721895	0.2915777	0.64258498	0.011959844	0.1815457	0.011035565	0.15522556	0.025447119	0.24244481	0.047987916	1.3889649	0.1090145	2.397295	0.20335537	4.231811	0.59077197	6.3769078	0	0	1.1407374	1.2547381	241.29131	293.98566	275.25	368.875	739.125	843.625	513.25	569.875	286	295.5	125.375	76	53.125	23.5	17.75	3.5	1.125	0.625	0	0	453.75	610.75	145.625	223	28.625	24.625	7.75	3.875	1.375	1	0.125	0.125	0	0	116.072	167.12	74	206	5	15	30	56
Fumaric acid	2-hydroxybenzoic acid	No	OP	O=C(O)/C=C/C(=O)O	O=C(O)c1c(O)cccc1	0.055036351	2.2092648	-42649.785	-44749.195	-143274.58	-188477.86	-166.25302	-113.93039	-11.66523	-9.4849396	11.66523	9.4849396	-1.1843801	-0.57546002	12.915172	18.726757	274.78268	297.78552	274.78268	297.78552	0	1	0	1	2	0	2	0	4	3	0	6	12	16	4	3	8	6	8	10	2	6	19.01955	24.083853	1.5849625	1.5052408	4	7	0	0	0	4	6	0	0	0	4	3	0	0	0	3.01139	2.4522195	-2.0091348	-2.1709793	-0.60566598	-0.62934113	0.57764304	0.68945879	2.1177361	2.1936312	-2.1234715	-2.1012006	-0.56604773	-0.55085629	0.561396	0.7430222	2.0407834	2.3323722	-1.7405318	-1.8643987	-0.40947881	-0.4516463	0.71113151	0.82462782	2.382458	2.4917603	6.2888279	7.517242	2	1	0.2857143	0.1	0	6	11	16	3	1	7	10	1	1	2	1	0.2857143	0.1	8	9	0	0	6.5689139	7.5604777	3.8656244	5.1120768	2.1547005	3.809401	2.5689142	4.5604777	3.6258976	4.7152143	1.7661455	2.728688	0.91068363	2.0773504	1.3164966	2.9831634	0	0	0	0	1.2633687	1.1161374	0.9277361	0.80527097	5	5	-30.074915	9.8512259	5.8889399	5.6355033	-54.848225	-14.146286	-52.092785	-8.6827421	4.07E-14	9.16E-07	0	0	1.11E+10	2.94E+10	-2.6443949	-2.8619123	1.11E+10	2.94E+10	-15.33504	-11.879991	1.4133197	3.4456532	18.95606	17.286829	14.715611	9.4528112	2.7554424	5.4635439	-0.69823492	-0.75821775	-0.49323711	-0.48944166	0.14313577	0.15040919	1.6859769	1.9886007	-0.87643945	-0.85426527	-0.45795456	-0.35058248	0.10976067	0.1821873	1.6225802	2.1185956	-0.40565348	-0.42783704	-0.25004312	-0.23844305	0.24794392	0.25775439	1.9330758	2.2727766	0	0.017509794	4.4198661	3.0430934	7.8035707	6.6146646	2.0023739	1.6588919	-0.62778115	0.64015943	-0.20034125	0.90837193	-0.27674231	-1.2585945	0	0	3.0383604	4.4170513	2.6062317	3.6347482	-1.9896269	-1.0069259	3.8796387	4.9767804	14	14	1.0594369	1.1925596	7.0078869	2.792654	8	8.1000004	3.9375	3.4082839	7.1999998	1.9911112	5.4933701	5.5951948	2.5346303	2.2441437	4.3750858	1.2599444	1.7404579	1.2556422	4	3	2	2	0	0	-0.056000002	1.273	-0.088040002	-0.99233001	0.32994092	1.5429585	-42828.902	-44891.316	-142883.44	-187387.88	-164.20073	-114.00329	-11.27348	-9.2571297	11.27348	9.2571297	-0.98351997	-0.34658	2.4818311	3.5745182	0	0.13791189	0.34659702	0.86208808	0.69053531	1	6	0	1	2	1	0	0	1.1760144	1.1435173	-1.1760144	-1.1435173	0.24165575	0.25686762	0.27884647	0.31399009	24.509808	0	8.5307722	27.728603	0	0	0	0	20.648346	20.648346	29.416998	14.708499	0	0	0	24.509808	0	24.509808	0	0	0	0	0	27.133842	13.566921	15.535081	15.535081	0.26269624	0.54351544	0.33924845	0.55324155	0.33924845	0.20609452	0.73730373	0.45648456	0.66075152	0.44675845	0.39805529	0.25039005	33.040581	76.748222	42.668922	78.12162	42.668922	29.102001	92.734268	64.458847	83.105927	63.085449	50.065342	35.356846	0.40000001	0.40000001	0.66666669	0.66666669	0.004582576	2.0402913	-39450.703	-41581.129	-139651.06	-184630.39	-164.87354	-112.35474	-11.52284	-9.3831501	11.52284	9.3831501	-1.14289	-0.57612002	609.83728	630.51788	84.103813	214.55222	525.73346	427.45859	609.83728	619.02496	474.52957	249.78767	135.30771	367.12866	0	13.601581	125.77485	141.20706	125.77485	141.20706	3	3	0	0	2.2921512	2.1365707	0	1	0	0.69999999	-0.28819999	1.0904	0	25.385227	15.490929	7.7454643	47.724434	0	50.770454	25.385227	0	27.047791	0	0	0	0	35.286369	70.572739	0	0	0	5.2434282	2.44116	3.5066099	47.724434	23.862217	0	25.385227	50.770454	25.385227	0	8.4290028	0	0	35.286369	70.572739	15.490929	7.7454643	0	0	2.2773123	1.9955703	0.89625216	1.4570894	0	0.264063	74.599998	57.529999	0.75787848	0.72192812	3.8073549	4.321928	2.2623148	2.1508632	5.6119804	6.3392239	125.77485	141.20706	125.11316	171.52238	91.875	123.75	124.47218	146.84282	0	0	0	0	31.616989	73.901039	29.416998	14.708499	54.267685	40.700764	0.15241912	4.1316624	0.042823657	0.12891091	3.2886221	3.0399685	2.919759	2.3863378	2.0118423	1.3811328	1.2028234	0.76460892	0.65328866	0.37496516	0.27129084	0.10444269	0.010629786	0.003713427	0	0	229.75	369.625	126.375	202.75	90.125	151.75	71.875	131.625	60.25	114	49	93.375	32.125	50.625	16.875	21	2.5	0.5	2.1213202	0.5	0.5	0.70710677	10.59481	0.5	10.440307	0.5	0.5	0.70710677	-1.8225201	-2.1349969	-1.8166306	-2.1030979	-1.8103366	-2.0548558	-5.2789936	-5.5056005	-5.2685728	-5.1245027	-5.2497702	-5.0873437	1.1791598	1.1524351	285.375	216.375	367.625	266	257.375	181.875	117.625	79.125	51.75	29	17.625	7.75	1.125	0.375	0	0	0.58945906	0.19686985	0.24695653	0.05887939	0.037306748	1.4700758	0.063281603	1.4189216	0.069497034	1.5765135	0.1757984	1.8721858	0.13086522	2.0826175	0.048133202	1.9935706	0.25151354	1.0258491	0.2915777	0.1923407	0.011959844	0.5624491	0.011035565	1.5517383	0.025447119	2.2290576	0.047987916	2.5174792	0.1090145	2.5570891	0.20335537	3.3663187	0.59077197	4.9499621	0	0	1.1407374	1.2391664	241.29131	265.80368	275.25	329.375	739.125	701.75	513.25	412.75	286	210.5	125.375	85.375	53.125	29.875	17.75	7.75	1.125	0.375	0	0	453.75	485.375	145.625	146.75	28.625	28.625	7.75	6.25	1.375	0.875	0.125	0	0	0	116.072	138.12199	74	114	5	12	30	46
Fumaric acid	3-hydroxybenzoic acid	Yes	OP	O=C(O)/C=C/C(=O)O	O=C(O)c1cc(O)ccc1	0.055036351	2.8390241	-42649.785	-44746.445	-143274.58	-185038.89	-166.25302	-111.17833	-11.66523	-9.5076303	11.66523	9.5076303	-1.1843801	-0.58082002	12.915172	18.726757	274.78268	299.6662	274.78268	299.6662	0	1	0	1	2	0	2	0	4	3	0	6	12	16	4	3	8	6	8	10	2	6	19.01955	24.083853	1.5849625	1.5052408	4	7	0	0	0	4	6	0	0	0	4	3	0	0	0	3.01139	2.3725212	-2.0091348	-2.1706212	-0.60566598	-0.63017851	0.57764304	0.6902262	2.1177361	2.1850998	-2.1234715	-2.1028779	-0.56604773	-0.55156702	0.561396	0.75999343	2.0407834	2.3307672	-1.7405318	-1.8625317	-0.40947881	-0.46554083	0.71113151	0.82842892	2.382458	2.4875474	6.2888279	7.517242	2	1	0.2857143	0.1	0	6	11	16	3	1	7	10	1	1	2	1	0.2857143	0.1	8	9	0	0	6.5689139	7.5604777	3.8656244	5.1120768	2.1547005	3.809401	2.5689142	4.5604777	3.6258976	4.6983771	1.7661455	2.7227049	0.91068363	2.0713673	1.3164966	2.9663265	0	0	0	0	1.2633687	1.0994786	0.9277361	0.80527097	5	5	-30.074915	2.8016026	5.8889399	5.4474435	-54.848225	-19.48101	-52.092785	-14.115073	4.07E-14	5.48E-15	0	0	1.11E+10	9.16E+09	-2.6443949	-3.4495621	1.11E+10	9.16E+09	-15.33504	-14.33236	1.4133197	3.3937416	18.95606	11.861645	14.715611	8.075491	2.7554424	5.3659377	-0.69823492	-0.76410663	-0.49323711	-0.49608746	0.14313577	0.1732516	1.6859769	1.9832846	-0.87643945	-0.85417759	-0.45795456	-0.40398043	0.10976067	0.19417298	1.6225802	2.1149628	-0.40565348	-0.4296048	-0.25004312	-0.24104726	0.24794392	0.27034467	1.9330758	2.269201	0	0	4.4198661	3.1215293	7.8035707	6.6013584	2.0023739	1.8601425	-0.62778115	0.6070686	-0.20034125	0.87450016	-0.27674231	-1.2297851	0	0	3.0383604	4.4001555	2.6062317	3.6324797	-1.9896269	-0.99912733	3.8796387	4.6395445	14	14	1.0594369	1.0527486	7.0078869	3.2449009	8	8.1000004	3.9375	3.4082839	7.1999998	2.2857144	5.4933701	5.5951948	2.5346303	2.2441437	4.3750858	1.4463648	1.7404579	1.2556422	4	3	2	2	0	0	-0.056000002	1.312	-0.088040002	-0.99233001	0.32994092	2.723069	-42828.902	-44890.02	-142883.44	-184430.08	-164.20073	-112.70806	-11.27348	-9.2323599	11.27348	9.2323599	-0.98351997	-0.60861999	2.4818311	3.5707798	0	0.13791189	0.26277322	0.86208808	0.73722678	1	6	0	1	2	1	0	0	1.1760144	1.1050156	-1.1760144	-1.1050156	0.24165575	0.26363117	0.27884647	0.32561678	24.509808	2.2085397	8.5307722	25.520063	0	0	0	0	20.648346	20.648346	29.416998	14.708499	0	0	0	36.764713	0	12.254904	0	0	0	0	0	27.133842	13.566921	15.535081	15.535081	0.26269624	0.54351544	0.33924845	0.55324155	0.33924845	0.20609452	0.73730373	0.45648456	0.66075152	0.44675845	0.39805529	0.25039005	33.040581	76.748222	42.668922	78.12162	42.668922	29.102001	92.734268	64.458847	83.105927	63.085449	50.065342	35.356846	0.40000001	0.40000001	0.66666669	0.66666669	0.004582576	2.7731206	-39450.703	-41579.406	-139651.06	-180683.84	-164.87354	-110.63077	-11.52284	-9.5241804	11.52284	9.5241804	-1.14289	-0.59915	609.83728	723.80609	84.103813	190.19685	525.73346	533.60925	609.83728	723.80609	474.52957	208.28195	135.30771	515.52417	0	0	125.77485	141.20706	125.77485	141.20706	3	3	0	0	2.2921512	2.2891786	0	1	0	0	-0.28819999	1.0904	0	25.385227	15.490929	7.7454643	47.724434	0	50.770454	25.385227	0	27.047791	0	0	0	0	35.286369	70.572739	0	0	0	5.2434282	2.44116	3.5066099	47.724434	23.862217	0	25.385227	50.770454	25.385227	0	8.4290028	0	0	35.286369	70.572739	15.490929	7.7454643	0	0	2.2773123	2.1080084	0.89625216	1.4566977	0	0	74.599998	57.529999	0.75787848	0.72192812	3.8073549	4.321928	2.2623148	2.2245147	5.6119804	6.3255587	125.77485	141.20706	125.11316	171.52238	91.875	125.625	124.47218	149.19888	0	0	0	0	31.616989	73.901039	29.416998	14.708499	54.267685	40.700764	0.15241912	3.5663154	0.042823657	0.13785452	3.2886221	3.062412	2.919759	2.5383334	2.0118423	1.494061	1.2028234	0.70181119	0.65328866	0.34213299	0.27129084	0.10855518	0.010629786	0.005017896	0	0	229.75	377.75	126.375	215	90.125	155	71.875	130.5	60.25	110.5	49	90.875	32.125	56.125	16.875	29.125	2.5	0.5	2.1213202	6.5	0.5	6.5192022	10.59481	0.5	10.440307	0.5	0.5	0.70710677	-1.8225201	-2.0596762	-1.8166306	-2.0423212	-1.8103366	-2.0259612	-5.2789936	-5.46488	-5.2685728	-5.2530823	-5.2497702	-5.2429376	1.1791598	1.1661102	285.375	213	367.625	269.25	257.375	182.5	117.625	68.875	51.75	28	17.625	7.875	1.125	0.5	0	0	0.58945906	0.1967742	0.24695653	0.062260535	0.037306748	1.049677	0.063281603	0.97983366	0.069497034	1.0842074	0.1757984	1.2758275	0.13086522	1.4623747	0.048133202	1.4710184	0.25151354	0.8534463	0.2915777	0.56801653	0.011959844	0.44627661	0.011035565	1.108584	0.025447119	1.7599983	0.047987916	2.2664952	0.1090145	2.4883437	0.20335537	3.1609869	0.59077197	5.3158832	0	0	1.1407374	1.2267995	241.29131	269.90964	275.25	331.125	739.125	721.125	513.25	435.125	286	210.125	125.375	76.5	53.125	30.5	17.75	8.125	1.125	0.5	0	0	453.75	508.125	145.625	165.875	28.625	27.625	7.75	7.625	1.375	2.5	0.125	0.25	0	0	116.072	138.12199	74	117	5	11	30	46
Fumaric acid	4-hydroxybenzoic acid	No	OP	O=C(O)/C=C/C(=O)O	O=C(O)c1ccc(O)cc1	0.055036351	1.9462641	-42649.785	-44748.18	-143274.58	-184306.38	-166.25302	-112.91412	-11.66523	-9.60781	11.66523	9.60781	-1.1843801	-0.48146999	12.915172	18.726757	274.78268	301.81879	274.78268	301.81879	0	1	0	1	2	0	2	0	4	3	0	6	12	16	4	3	8	6	8	10	2	6	19.01955	24.083853	1.5849625	1.5052408	4	7	0	0	0	4	6	0	0	0	4	3	0	0	0	3.01139	2.3101141	-2.0091348	-2.1704814	-0.60566598	-0.64125836	0.57764304	0.70453465	2.1177361	2.1825616	-2.1234715	-2.103312	-0.56604773	-0.53807992	0.561396	0.80591482	2.0407834	2.3302937	-1.7405318	-1.8619499	-0.40947881	-0.49986199	0.71113151	0.85431087	2.382458	2.4863067	6.2888279	7.517242	2	1	0.2857143	0.1	0	6	11	16	3	1	7	10	1	1	2	1	0.2857143	0.1	8	9	0	0	6.5689139	7.5604777	3.8656244	5.1120768	2.1547005	3.809401	2.5689142	4.5604777	3.6258976	4.6983771	1.7661455	2.7227049	0.91068363	2.0713673	1.3164966	2.9663265	0	0	0	0	1.2633687	1.0983857	0.9277361	0.80527097	5	6	-30.074915	6.2560349	5.8889399	5.5695858	-54.848225	-16.003515	-52.092785	-10.624135	4.07E-14	7.13E-14	0	0	1.11E+10	1.45E+09	-2.6443949	-2.6427453	1.11E+10	1.45E+09	-15.33504	-14.307468	1.4133197	3.3848412	18.95606	11.998507	14.715611	7.9257431	2.7554424	5.3793807	-0.69823492	-0.76520085	-0.49323711	-0.49077448	0.14313577	0.15806064	1.6859769	1.9810377	-0.87643945	-0.85407144	-0.45795456	-0.3547875	0.10976067	0.16445385	1.6225802	2.1131144	-0.40565348	-0.4296844	-0.25004312	-0.23703328	0.24794392	0.25962123	1.9330758	2.2674515	0	0	4.4198661	3.1222901	7.8035707	6.7117357	2.0023739	1.9519131	-0.62778115	0.58162862	-0.20034125	0.85147381	-0.27674231	-1.2127537	0	0	3.0383604	4.4138756	2.6062317	3.6343219	-1.9896269	-0.99062496	3.8796387	5.2714386	14	14	1.0594369	1.1828648	7.0078869	2.3891377	8	8.1000004	3.9375	3.4082839	7.1999998	2.2857144	5.4933701	5.5951948	2.5346303	2.2441437	4.3750858	1.4463648	1.7404579	1.2556422	4	3	2	2	0	0	-0.056000002	1.275	-0.088040002	-0.99233001	0.32994092	1.9109356	-42828.902	-44891.781	-142883.44	-183665.55	-164.20073	-114.46594	-11.27348	-9.3487902	11.27348	9.3487902	-0.98351997	-0.53271002	2.4818311	3.5707798	0	0.13791189	0.17094104	0.86208808	0.82905895	1	6	0	1	2	1	0	0	1.1760144	1.1020565	-1.1760144	-1.1020565	0.24165575	0.26426756	0.27884647	0.32650965	24.509808	2.2085397	8.5307722	25.520063	0	0	0	0	20.648346	20.648346	29.416998	14.708499	0	0	0	49.019615	0	0	0	0	0	0	0	27.133842	13.566921	15.535081	15.535081	0.26269624	0.54351544	0.33924845	0.55324155	0.33924845	0.20609452	0.73730373	0.45648456	0.66075152	0.44675845	0.39805529	0.25039005	33.040581	76.748222	42.668922	78.12162	42.668922	29.102001	92.734268	64.458847	83.105927	63.085449	50.065342	35.356846	0.40000001	0.5	0.66666669	1	0.004582576	1.9509354	-39450.703	-41580.711	-139651.06	-179973.73	-164.87354	-111.9367	-11.52284	-9.5935497	11.52284	9.5935497	-1.14289	-0.49816	609.83728	772.58942	84.103813	132.06725	525.73346	640.52216	609.83728	772.58942	474.52957	231.91406	135.30771	540.67535	0	0	125.77485	141.20706	125.77485	141.20706	3	3	0	0	2.2921512	2.3650644	0	1	0	0.69999999	-0.28819999	1.0904	0	25.385227	15.490929	7.7454643	47.724434	0	50.770454	25.385227	0	27.047791	0	0	0	0	35.286369	70.572739	0	0	0	5.2434282	2.44116	3.5066099	47.724434	23.862217	0	25.385227	50.770454	25.385227	0	8.4290028	0	0	35.286369	70.572739	15.490929	7.7454643	0	0	2.2773123	2.2261798	0.89625216	1.3198532	0	0	74.599998	57.529999	0.75787848	0.72192812	3.8073549	4.321928	2.2623148	2.3442218	5.6119804	6.3056221	125.77485	141.20706	125.11316	171.52238	91.875	125.75	124.47218	149.03252	0	0	0	0	31.616989	73.901039	29.416998	14.708499	54.267685	40.700764	0.15241912	2.4117165	0.042823657	0.15394704	3.2886221	3.1048694	2.919759	2.7387249	2.0118423	1.6164911	1.2028234	0.68607146	0.65328866	0.28325644	0.27129084	0.068641849	0.010629786	0.004217042	0	0	229.75	368.75	126.375	213.5	90.125	153.625	71.875	125.25	60.25	101.625	49	81.25	32.125	55.25	16.875	31	2.5	0.5	2.1213202	6.5	0.5	6.5192022	10.59481	1.118034	10.440307	1	0.5	0.5	-1.8225201	-2.0457997	-1.8166306	-2.0325243	-1.8103366	-2.0230308	-5.2789936	-5.2618818	-5.2685728	-5.1788659	-5.2497702	-5.0612154	1.1791598	1.1655921	285.375	221.625	367.625	297.75	257.375	186	117.625	62.625	51.75	23	17.625	5.125	1.125	0.5	0	0	0.58945906	0.15947925	0.24695653	0.041916169	0.037306748	0.52295333	0.063281603	0.56555277	0.069497034	0.60903949	0.1757984	0.61203992	0.13086522	0.68574673	0.048133202	0.67236489	0.25151354	0.55517715	0.2915777	0.67586619	0.011959844	0.17141619	0.011035565	0.43332669	0.025447119	0.93094522	0.047987916	1.3895357	0.1090145	1.8079216	0.20335537	2.7622209	0.59077197	5.6503105	0	0	1.1407374	1.2242482	241.29131	268.43005	275.25	328.625	739.125	732.625	513.25	462.625	286	214.125	125.375	70	53.125	24.5	17.75	5.25	1.125	0.5	0	0	453.75	511	145.625	164.875	28.625	28.125	7.75	7.375	1.375	1.5	0.125	0.125	0	0	116.072	138.12199	74	120	5	11	30	46
Fumaric acid	2-fluorobenzoic acid	No	OP	O=C(O)/C=C/C(=O)O	Fc1c(C(=O)O)cccc1	0.055036351	3.5717735	-42649.785	-48221.813	-143274.58	-191094.77	-166.25302	-109.65884	-11.66523	-9.9384804	11.66523	9.9384804	-1.1843801	-0.72428	12.915172	17.814964	274.78268	292.99442	274.78268	292.99442	0	1	0	1	2	0	2	0	4	2	0	6	12	15	4	2	8	4	8	10	2	7	19.01955	25.342234	1.5849625	1.6894822	4	7	0	0	1	4	5	0	0	0	4	2	0	0	0	3.01139	2.4522195	-2.0091348	-2.1363075	-0.60566598	-0.64855653	0.57764304	0.67737442	2.1177361	2.1923816	-2.1234715	-2.115344	-0.56604773	-0.52190381	0.561396	0.78134865	2.0407834	2.2570982	-1.7405318	-1.8477132	-0.40947881	-0.46572989	0.71113151	0.83215553	2.382458	2.4719689	6.2888279	7.6270351	2	1	0.2857143	0.1	0	6	11	15	3	1	7	10	1	1	2	1	0.2857143	0.1	8	8	0	0	6.5689139	7.5604777	3.8656244	5.0428276	2.1547005	3.809401	2.5689142	4.5604777	3.6258976	4.7152143	1.7661455	2.6940634	0.91068363	2.0773504	1.3164966	2.9831634	0	0	0	0	1.2633687	1.1449479	0.9277361	0.84333068	5	5	-30.074915	9.7888842	5.8889399	5.6225281	-54.848225	-13.546141	-52.092785	-5.9350109	4.07E-14	0.000302362	0	0	1.11E+10	1.16E+12	-2.6443949	-2.1986952	1.11E+10	1.16E+12	-15.33504	-9.9654894	1.4133197	3.0358975	18.95606	13.035922	14.715611	7.0651665	2.7554424	7.6111298	-0.69823492	-0.73418385	-0.49323711	-0.45513391	0.14313577	0.098670796	1.6859769	1.9634243	-0.87643945	-0.85425341	-0.45795456	-0.30614787	0.10976067	0.22882183	1.6225802	2.0450544	-0.40565348	-0.40479973	-0.25004312	-0.22427261	0.24794392	0.21918669	1.9330758	2.2342744	0	4.38E-08	4.4198661	2.5859711	7.8035707	4.9909692	2.0023739	2.0728431	-0.62778115	1.258094	-0.20034125	1.5438982	-0.27674231	-1.7199037	0	0	3.0383604	4.3627906	2.6062317	3.4875305	-1.9896269	-0.99850035	3.8796387	4.1766448	14	14	1.0594369	1.0113137	7.0078869	3.8765707	8	8.1000004	3.9375	3.4082839	7.1999998	1.9911112	5.4933701	5.4760385	2.5346303	2.1897676	4.3750858	1.2263077	1.7404579	1.1991251	4	2	2	1	0	0	-0.056000002	1.734	-0.088040002	-1.64926	0.32994092	3.7041655	-42828.902	-48182.938	-142883.44	-190225.47	-164.20073	-110.5838	-11.27348	-9.8157701	11.27348	9.8157701	-0.98351997	-0.76341999	2.4818311	3.5022712	0	0.13791189	0.35098252	0.86208808	0.64901757	1	6	0	1	2	1	0	0	1.1760144	0.98304206	-1.1760144	-0.98304206	0.24165575	0.29909348	0.27884647	0.33306968	24.509808	0	8.5307722	19.270084	0	9.0208454	0	0	20.648346	10.324173	29.416998	14.708499	0	0	0	24.509808	0	24.509808	0	0	0	0	11.908636	27.133842	13.566921	15.535081	7.7675405	0.26269624	0.5701943	0.33924845	0.60671842	0.33924845	0.24518032	0.73730373	0.4298057	0.66075152	0.39328158	0.39805529	0.18462536	33.040581	77.310547	42.668922	82.262711	42.668922	33.243095	92.734268	58.275768	83.105927	53.323601	50.065342	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	0.004582576	3.5102615	-39450.703	-44598.461	-139651.06	-184929.5	-164.87354	-106.93041	-11.52284	-10.14955	11.52284	10.14955	-1.14289	-0.79751003	609.83728	639.79236	84.103813	224.55592	525.73346	415.23648	609.83728	639.79236	474.52957	248.80649	135.30771	388.52008	0	2.4658139	125.77485	135.58632	125.77485	135.58632	3	3	0	0	2.2921512	2.1368809	0	1	0	0.69999999	-0.28819999	1.5239	0	0	15.490929	7.7454643	47.724434	9.1210184	50.770454	25.385227	0	27.047791	0	0	0	0	35.286369	70.572739	0	0	0	14.960114	2.44116	3.3359301	47.724434	23.862217	0	14.960114	50.770454	34.506245	0	3.185575	0	0	35.286369	70.572739	15.490929	7.7454643	0	0	2.2773123	2.0368905	0.89625216	1.3882616	0	0.000426387	74.599998	37.299999	0.75787848	0.72192812	3.8073549	4.321928	2.2623148	2.1508632	5.6119804	6.3392239	125.77485	135.58632	125.11316	166.14241	91.875	122.375	124.47218	145.16074	0	0	0	0	31.616989	86.372002	29.416998	14.708499	54.267685	27.133842	0.15241912	5.1482549	0.042823657	0.18801424	3.2886221	3.005841	2.919759	2.3081424	2.0118423	1.4474674	1.2028234	0.71343935	0.65328866	0.24446034	0.27129084	0.061988842	0.010629786	0.00883751	0	0	229.75	364.125	126.375	197.875	90.125	147.5	71.875	127.75	60.25	110.625	49	87.5	32.125	43.875	16.875	21.75	2.5	0.5	2.1213202	6.5192022	0.5	6.5383482	10.59481	1.118034	10.440307	0.70710677	0.5	0.5	-1.8225201	-2.025424	-1.8166306	-2.0213542	-1.8103366	-2.0208437	-5.2789936	-5.3025527	-5.2685728	-5.250453	-5.2497702	-5.1961884	1.1791598	1.1511935	285.375	192.75	367.625	256.875	257.375	178.25	117.625	66	51.75	19.5	17.625	4.625	1.125	0.75	0	0	0.58945906	0.13559322	0.24695653	0.036203522	0.037306748	1.5293995	0.063281603	1.4493333	0.069497034	1.6374543	0.1757984	1.9597934	0.13086522	2.1422534	0.048133202	2.0369756	0.25151354	0.94104624	0.2915777	0.77318722	0.011959844	0.54732639	0.011035565	1.6216826	0.025447119	2.2356074	0.047987916	2.8066139	0.1090145	3.5671251	0.20335537	4.6777091	0.59077197	5.0500412	0	0	1.1407374	1.2318112	241.29131	261.80963	275.25	322.5	739.125	662.25	513.25	380.875	286	194.125	125.375	69.625	53.125	20	17.75	4.625	1.125	0.75	0	0	453.75	469.5	145.625	124	28.625	15.875	7.75	3.625	1.375	0.5	0.125	0	0	0	116.072	140.11299	74	114	5	12	30	46
Fumaric acid	3-fluorobenzoic acid	No	OP	O=C(O)/C=C/C(=O)O	Fc1cc(C(=O)O)ccc1	0.055036351	2.7588096	-42649.785	-48224.105	-143274.58	-187610.88	-166.25302	-111.95262	-11.66523	-9.9506302	11.66523	9.9506302	-1.1843801	-0.75435001	12.915172	17.814964	274.78268	296.91403	274.78268	296.91403	0	1	0	1	2	0	2	0	4	2	0	6	12	15	4	2	8	4	8	10	2	7	19.01955	25.342234	1.5849625	1.6894822	4	7	0	0	1	4	5	0	0	0	4	2	0	0	0	3.01139	2.3725212	-2.0091348	-2.1381588	-0.60566598	-0.65131921	0.57764304	0.67745996	2.1177361	2.1840715	-2.1234715	-2.1111095	-0.56604773	-0.52545899	0.561396	0.79445976	2.0407834	2.2575018	-1.7405318	-1.8475949	-0.40947881	-0.4656294	0.71113151	0.83216125	2.382458	2.4722297	6.2888279	7.6270351	2	1	0.2857143	0.1	0	6	11	15	3	1	7	10	1	1	2	1	0.2857143	0.1	8	8	0	0	6.5689139	7.5604777	3.8656244	5.0428276	2.1547005	3.809401	2.5689142	4.5604777	3.6258976	4.6983771	1.7661455	2.6880803	0.91068363	2.0713673	1.3164966	2.9663265	0	0	0	0	1.2633687	1.1472917	0.9277361	0.84333068	5	5	-30.074915	7.71557	5.8889399	5.5147858	-54.848225	-14.059291	-52.092785	-8.6335773	4.07E-14	0.000625788	0	0	1.11E+10	7.35E+09	-2.6443949	-2.6109505	1.11E+10	7.35E+09	-15.33504	-8.1731081	1.4133197	2.8957577	18.95606	10.782965	14.715611	7.9379778	2.7554424	5.4257135	-0.69823492	-0.72163403	-0.49323711	-0.46268457	0.14313577	0.10673767	1.6859769	1.9602948	-0.87643945	-0.85412097	-0.45795456	-0.30538699	0.10976067	0.24338162	1.6225802	2.0452645	-0.40565348	-0.40541816	-0.25004312	-0.22428694	0.24794392	0.21918418	1.9330758	2.2343802	0	1.13E-07	4.4198661	2.6463332	7.8035707	5.2190413	2.0023739	2.3515117	-0.62778115	1.1821883	-0.20034125	1.4543204	-0.27674231	-1.6537409	0	0	3.0383604	4.3519249	2.6062317	3.4860716	-1.9896269	-0.99716264	3.8796387	4.4541459	14	14	1.0594369	1.0196649	7.0078869	3.4964387	8	8.1000004	3.9375	3.4082839	7.1999998	2.2857144	5.4933701	5.4760385	2.5346303	2.1897676	4.3750858	1.4077512	1.7404579	1.1991251	4	2	2	1	0	0	-0.056000002	1.773	-0.088040002	-1.64926	0.32994092	2.5570166	-42828.902	-48185.258	-142883.44	-186910.69	-164.20073	-112.90647	-11.27348	-9.8275404	11.27348	9.8275404	-0.98351997	-0.65065002	2.4818311	3.4985328	0	0.13791189	0.25354403	0.86208808	0.74645615	1	6	0	1	2	1	0	0	1.1760144	0.93940121	-1.1760144	-0.93940121	0.24165575	0.31011641	0.27884647	0.34861428	24.509808	2.2085397	8.5307722	17.061544	0	9.0208454	0	0	20.648346	10.324173	29.416998	14.708499	0	0	0	36.764713	0	12.254904	0	0	0	0	11.908636	27.133842	13.566921	15.535081	7.7675405	0.26269624	0.5701943	0.33924845	0.60671842	0.33924845	0.24518032	0.73730373	0.4298057	0.66075152	0.39328158	0.39805529	0.18462536	33.040581	77.310547	42.668922	82.262711	42.668922	33.243095	92.734268	58.275768	83.105927	53.323601	50.065342	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	0.004582576	2.734513	-39450.703	-44600.344	-139651.06	-181687.03	-164.87354	-108.81251	-11.52284	-10.16468	11.52284	10.16468	-1.14289	-0.82251	609.83728	743.23785	84.103813	188.4435	525.73346	554.79443	609.83728	743.23779	474.52957	343.15234	135.30771	398.17014	0	1.9153807	125.77485	135.58632	125.77485	135.58632	3	3	0	0	2.2921512	2.3031631	0	1	0	0	-0.28819999	1.5239	0	0	15.490929	7.7454643	47.724434	9.1210184	50.770454	25.385227	0	27.047791	0	0	0	0	35.286369	70.572739	0	0	0	14.960114	2.44116	3.3359301	47.724434	23.862217	0	14.960114	50.770454	34.506245	0	3.185575	0	0	35.286369	70.572739	15.490929	7.7454643	0	0	2.2773123	2.0484056	0.89625216	1.3794743	0	0.000688231	74.599998	37.299999	0.75787848	0.72192812	3.8073549	4.321928	2.2623148	2.2245147	5.6119804	6.3255587	125.77485	135.58632	125.11316	166.14241	91.875	122.125	124.47218	146.39922	0	0	0	0	31.616989	86.372002	29.416998	14.708499	54.267685	27.133842	0.15241912	4.8538713	0.042823657	0.17197098	3.2886221	3.0586987	2.919759	2.540555	2.0118423	1.7358768	1.2028234	0.68097872	0.65328866	0.22886795	0.27129084	0.065369934	0.010629786	0.000932172	0	0	229.75	337.125	126.375	185	90.125	133.125	71.875	111.875	60.25	92	49	73.5	32.125	41.125	16.875	23.625	2.5	0.5	2.1213202	6.5	0.5	6.5192022	10.59481	0.5	10.440307	1	0.5	1.118034	-1.8225201	-2.0117712	-1.8166306	-2.0055261	-1.8103366	-2.0019245	-5.2789936	-5.2233052	-5.2685728	-4.9830217	-5.2497702	-4.9325185	1.1791598	1.1562792	285.375	221.625	367.625	309.375	257.375	207.75	117.625	63.625	51.75	17.75	17.625	5.125	1.125	0.125	0	0	0.58945906	0.14178404	0.24695653	0.046927374	0.037306748	1.2022094	0.063281603	1.1247599	0.069497034	1.3050123	0.1757984	1.5460664	0.13086522	1.6596867	0.048133202	1.5717483	0.25151354	0.84843987	0.2915777	0.82332677	0.011959844	0.56060904	0.011035565	1.1239061	0.025447119	1.5259557	0.047987916	2.6362422	0.1090145	4.0091686	0.20335537	4.8239865	0.59077197	5.6107435	0	0	1.1407374	1.2286075	241.29131	263.91666	275.25	324.25	739.125	693	513.25	436.25	286	221.625	125.375	67.625	53.125	18.875	17.75	5.25	1.125	0.125	0	0	453.75	471.375	145.625	126.875	28.625	13.875	7.75	4	1.375	1.125	0.125	0.125	0	0	116.072	140.11299	74	117	5	11	30	46
Fumaric acid	4-fluorobenzoic acid	No	OP	O=C(O)/C=C/C(=O)O	Fc1ccc(C(=O)O)cc1	0.055036351	1.2798125	-42649.785	-48225.148	-143274.58	-186939	-166.25302	-112.99735	-11.66523	-10.03742	11.66523	10.03742	-1.1843801	-0.77661997	12.915172	17.814964	274.78268	296.60992	274.78268	296.60992	0	1	0	1	2	0	2	0	4	2	0	6	12	15	4	2	8	4	8	10	2	7	19.01955	25.342234	1.5849625	1.6894822	4	7	0	0	1	4	5	0	0	0	4	2	0	0	0	3.01139	2.3101141	-2.0091348	-2.1387479	-0.60566598	-0.64731956	0.57764304	0.68122798	2.1177361	2.1815917	-2.1234715	-2.1100173	-0.56604773	-0.53844631	0.561396	0.8084963	2.0407834	2.2576365	-1.7405318	-1.8475577	-0.40947881	-0.46555173	0.71113151	0.83218861	2.382458	2.472306	6.2888279	7.6270351	2	1	0.2857143	0.1	0	6	11	15	3	1	7	10	1	1	2	1	0.2857143	0.1	8	8	0	0	6.5689139	7.5604777	3.8656244	5.0428276	2.1547005	3.809401	2.5689142	4.5604777	3.6258976	4.6983771	1.7661455	2.6880803	0.91068363	2.0713673	1.3164966	2.9663265	0	0	0	0	1.2633687	1.154381	0.9277361	0.84333068	5	6	-30.074915	13.501907	5.8889399	5.5992026	-54.848225	-8.1875992	-52.092785	-2.7631946	4.07E-14	7.51E-05	0	0	1.11E+10	1.95E+10	-2.6443949	-2.413111	1.11E+10	1.95E+10	-15.33504	-8.1007566	1.4133197	2.9608829	18.95606	10.824347	14.715611	7.7049408	2.7554424	5.4244051	-0.69823492	-0.70597446	-0.49323711	-0.44709918	0.14313577	0.11224816	1.6859769	1.959313	-0.87643945	-0.85415035	-0.45795456	-0.31214628	0.10976067	0.22895479	1.6225802	2.0453751	-0.40565348	-0.40573141	-0.25004312	-0.22442247	0.24794392	0.21901943	1.9330758	2.2344239	0	1.48E-08	4.4198661	2.6693251	7.8035707	5.285675	2.0023739	2.4476423	-0.62778115	1.151463	-0.20034125	1.4324014	-0.27674231	-1.6386769	0	0	3.0383604	4.3606024	2.6062317	3.4872365	-1.9896269	-0.9959709	3.8796387	4.6069608	14	14	1.0594369	1.0265855	7.0078869	3.2873797	8	8.1000004	3.9375	3.4082839	7.1999998	2.2857144	5.4933701	5.4760385	2.5346303	2.1897676	4.3750858	1.4077512	1.7404579	1.1991251	4	2	2	1	0	0	-0.056000002	1.7359999	-0.088040002	-1.64926	0.32994092	1.2538329	-42828.902	-48184.191	-142883.44	-186299.98	-164.20073	-111.83905	-11.27348	-9.9239998	11.27348	9.9239998	-0.98351997	-0.90851998	2.4818311	3.4985328	0	0.13791189	0.16581666	0.86208808	0.83418334	1	6	0	1	2	1	0	0	1.1760144	0.93617487	-1.1760144	-0.93617487	0.24165575	0.31109351	0.27884647	0.34981659	24.509808	2.2085397	8.5307722	17.061544	0	9.0208454	0	0	20.648346	10.324173	29.416998	14.708499	0	0	0	49.019615	0	0	0	0	0	0	11.908636	27.133842	13.566921	15.535081	7.7675405	0.26269624	0.5701943	0.33924845	0.60671842	0.33924845	0.24518032	0.73730373	0.4298057	0.66075152	0.39328158	0.39805529	0.18462536	33.040581	77.310547	42.668922	82.262711	42.668922	33.243095	92.734268	58.275768	83.105927	53.323601	50.065342	25.032671	0.40000001	0.5	0.66666669	1	0.004582576	1.2300187	-39450.703	-44600.992	-139651.06	-181037.22	-164.87354	-109.4613	-11.52284	-10.21745	11.52284	10.21745	-1.14289	-0.82739002	609.83728	793.34906	84.103813	131.55049	525.73346	661.79858	609.83728	793.34906	474.52957	654.57642	135.30771	137.09248	0	1.6801511	125.77485	135.58632	125.77485	135.58632	3	3	0	0	2.2921512	2.3795397	0	1	0	0.69999999	-0.28819999	1.5239	0	0	15.490929	7.7454643	47.724434	9.1210184	50.770454	25.385227	0	27.047791	0	0	0	0	35.286369	70.572739	0	0	0	14.960114	2.44116	3.3359301	47.724434	23.862217	0	14.960114	50.770454	34.506245	0	3.185575	0	0	35.286369	70.572739	15.490929	7.7454643	0	0	2.2773123	2.062712	0.89625216	1.3615068	0	0.000251138	74.599998	37.299999	0.75787848	0.72192812	3.8073549	4.321928	2.2623148	2.3442218	5.6119804	6.3056221	125.77485	135.58632	125.11316	166.14241	91.875	121.375	124.47218	146.41153	0	0	0	0	31.616989	86.372002	29.416998	14.708499	54.267685	27.133842	0.15241912	4.5199099	0.042823657	0.18479002	3.2886221	3.0801761	2.919759	2.6882861	2.0118423	1.8111663	1.2028234	0.62099952	0.65328866	0.21466331	0.27129084	0.059320621	0.010629786	0.002844139	0	0	229.75	333.5	126.375	187.875	90.125	133.125	71.875	108	60.25	86	49	66.25	32.125	42.375	16.875	23.875	2.5	0.5	2.1213202	6.5	0.5	6.5192022	10.59481	1.118034	10.440307	0.70710677	0.5	0.5	-1.8225201	-2.0114191	-1.8166306	-2.0016785	-1.8103366	-1.9963641	-5.2789936	-5.1852365	-5.2685728	-5.075253	-5.2497702	-5.0715823	1.1791598	1.1588001	285.375	226.875	367.625	324.625	257.375	209.125	117.625	54.625	51.75	15.875	17.625	4.375	1.125	0.375	0	0	0.58945906	0.12769952	0.24695653	0.041666668	0.037306748	0.1317993	0.063281603	0.10576729	0.069497034	0.16802034	0.1757984	0.12198638	0.13086522	0.1343191	0.048133202	0.21387638	0.25151354	0.53024578	0.2915777	0.9152056	0.011959844	0.52898407	0.011035565	0.60130906	0.025447119	0.93889904	0.047987916	2.8003414	0.1090145	4.4373584	0.20335537	5.1800461	0.59077197	5.7185602	0	0	1.1407374	1.2230924	241.29131	263.26709	275.25	322	739.125	701.25	513.25	453.625	286	223	125.375	58.375	53.125	17	17.75	4.5	1.125	0.375	0	0	453.75	474.375	145.625	129	28.625	13.875	7.75	3.75	1.375	1.125	0.125	0.125	0	0	116.072	140.11299	74	120	5	11	30	46
Fumaric acid	2-aminobenzoic acid	No	OP	O=C(O)/C=C/C(=O)O	O=C(O)c1c(N)cccc1	0.055036351	1.8702676	-42649.785	-42454.48	-143274.58	-185919.45	-166.25302	-72.664513	-11.66523	-8.6809797	11.66523	8.6809797	-1.1843801	-0.24627	12.915172	19.691551	274.78268	305.10773	274.78268	305.10773	0	1	0	1	2	0	2	0	4	2	0	6	12	17	4	3	8	5	8	10	2	6	19.01955	28.183899	1.5849625	1.6578765	4	7	0	0	0	4	7	0	0	1	4	2	0	0	0	3.01139	2.4522195	-2.0091348	-2.2257819	-0.60566598	-0.59424585	0.57764304	0.65435815	2.1177361	2.2051375	-2.1234715	-2.3451076	-0.56604773	-0.50715613	0.561396	0.72391689	2.0407834	2.3097734	-1.7405318	-1.8886629	-0.40947881	-0.43132955	0.71113151	0.78920317	2.382458	2.5302718	6.2888279	7.950449	2	1	0.2857143	0.1	0	6	11	17	3	1	7	10	1	2	2	1	0.2857143	0.1	8	10	0	0	6.5689139	7.5604777	3.8656244	5.2422132	2.1547005	3.809401	2.5689142	4.5604777	3.6258976	4.7152143	1.7661455	2.7937562	0.91068363	2.0773504	1.3164966	2.9831634	0	0	0	0	1.2633687	1.0713906	0.9277361	0.77186263	5	5	-30.074915	11.882461	5.8889399	5.2541871	-54.848225	-12.142561	-52.092785	-7.1354923	4.07E-14	7.66E-05	0	0	1.11E+10	1.76E+12	-2.6443949	-1.5653607	1.11E+10	1.76E+12	-15.33504	-13.181899	1.4133197	4.1367579	18.95606	15.999376	14.715611	9.6269312	2.7554424	5.0070691	-0.69823492	-0.80815661	-0.49323711	-0.44099873	0.14313577	0.11981144	1.6859769	2.0233982	-0.87643945	-1.3344121	-0.45795456	-0.31003183	0.10976067	0.18864295	1.6225802	2.1306241	-0.40565348	-0.40645686	-0.25004312	-0.22021709	0.24794392	0.22727992	1.9330758	2.3249345	0	0.018886067	4.4198661	3.1770711	7.8035707	7.2799649	2.0023739	1.1760571	-0.62778115	0.36359277	-0.20034125	0.62380129	-0.27674231	-1.1724628	0	0	3.0383604	4.4804263	2.6062317	3.7950916	-1.9896269	-0.98924792	3.8796387	5.0361872	14	14	1.0594369	1.061231	7.0078869	2.7022099	8	8.1000004	3.9375	3.4082839	7.1999998	1.9911112	5.4933701	5.2554688	2.5346303	2.0894046	4.3750858	1.1643749	1.7404579	1.09808	4	3	2	3	0	0	-0.056000002	0.90899998	-0.088040002	-1.07516	0.32994092	1.8446927	-42828.902	-42564.742	-142883.44	-184861.63	-164.20073	-66.260918	-11.27348	-9.1402903	11.27348	9.1402903	-0.98351997	-0.21468	2.4818311	3.7460229	0	0.13791189	0.35185105	0.86208808	0.68967968	1	6	0	1	2	1	0	0	1.1760144	1.1003499	-1.1760144	-1.1003499	0.24165575	0.26604795	0.27884647	0.29758841	24.509808	6.6995511	8.5307722	19.270084	0	17.238026	0	0	20.648346	10.324173	29.416998	14.708499	0	0	0	24.509808	0	24.509808	0	0	0	0	0	27.133842	13.566921	15.535081	14.418659	0.26269624	0.63497496	0.33924845	0.53017259	0.33924845	0.19267774	0.73730373	0.36502501	0.66075152	0.46982741	0.39805529	0.17234728	33.040581	92.22728	42.668922	77.005196	42.668922	27.98558	92.734268	53.018253	83.105927	68.240334	50.065342	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	0.004582576	1.567044	-39450.703	-38905.734	-139651.06	-180499.42	-164.87354	-67.67437	-11.52284	-8.8607302	11.52284	8.8607302	-1.14289	-0.31031001	609.83728	637.51495	84.103813	219.74718	525.73346	430.73666	609.83728	624.54602	474.52957	270.51535	135.30771	351.68195	0	15.31763	125.77485	145.24553	125.77485	145.24553	3	3	0	0	2.2921512	2.1560869	0	1	0	0.69999999	-0.28819999	0.96700001	0	32.897186	15.490929	7.7454643	47.724434	0	50.770454	25.385227	0	27.047791	0	0	0	0	35.286369	70.572739	0	0	0	2.7567475	2.44116	3.7813699	47.724434	23.862217	0	0	50.770454	25.385227	0	3.185575	0	2.7567475	35.286369	103.46992	15.490929	7.7454643	0	0	2.2773123	1.9412261	0.89625216	1.6122683	0	0.26677608	74.599998	63.32	0.75787848	0.72192812	3.8073549	4.321928	2.2623148	2.1508632	5.6119804	6.3392239	125.77485	145.24553	125.11316	177.67151	91.875	128	124.47218	152.8701	0	0	0	17.742489	31.616989	72.142067	29.416998	14.708499	54.267685	44.876331	0.15241912	4.5642428	0.042823657	0.1270265	3.2886221	3.0349832	2.919759	2.4157138	2.0118423	1.4106352	1.2028234	0.73106235	0.65328866	0.38597935	0.27129084	0.11208623	0.010629786	0.003856244	0	0	229.75	381.5	126.375	213.125	90.125	156.25	71.875	133.625	60.25	114.875	49	93	32.125	49.5	16.875	21.625	2.5	0.5	2.1213202	1.8708287	0.5	1.6583124	10.59481	0.5	10.440307	0.5	0.5	0.70710677	-1.8225201	-2.1963334	-1.8166306	-2.1713998	-1.8103366	-2.1259847	-5.2789936	-5.2711887	-5.2685728	-5.0976734	-5.2497702	-5.0094485	1.1791598	1.1555315	285.375	150	367.625	182.75	257.375	131.5	117.625	60.5	51.75	25.75	17.625	7.375	1.125	0.375	0	0	0.58945906	0.2032	0.24695653	0.061739944	0.037306748	1.4094908	0.063281603	1.2912601	0.069497034	1.4732922	0.1757984	1.7919354	0.13086522	2.0148771	0.048133202	1.9865204	0.25151354	1.0077485	0.2915777	0.26915452	0.011959844	0.61110789	0.011035565	1.5868884	0.025447119	2.2980375	0.047987916	2.7796276	0.1090145	3.0924757	0.20335537	3.7266517	0.59077197	4.9489498	0	0	1.1407374	1.2451557	241.29131	270.54849	275.25	336.875	739.125	713.125	513.25	425.5	286	210.625	125.375	82.625	53.125	31.75	17.75	8.25	1.125	0.375	0	0	453.75	563.125	145.625	242.75	28.625	79.125	7.75	22.125	1.375	6	0.125	0.875	0	0	116.072	137.138	74	114	5	12	30	46
Fumaric acid	3-aminobenzoic acid	Yes	OP	O=C(O)/C=C/C(=O)O	O=C(O)c1cc(N)ccc1	0.055036351	2.8235953	-42649.785	-42450.945	-143274.58	-182610.55	-166.25302	-69.129768	-11.66523	-8.8744297	11.66523	8.8744297	-1.1843801	-0.37266001	12.915172	19.691551	274.78268	307.95233	274.78268	307.95233	0	1	0	1	2	0	2	0	4	2	0	6	12	17	4	3	8	5	8	10	2	6	19.01955	28.183899	1.5849625	1.6578765	4	7	0	0	0	4	7	0	0	1	4	2	0	0	0	3.01139	2.3725212	-2.0091348	-2.2243841	-0.60566598	-0.60842574	0.57764304	0.6635344	2.1177361	2.194077	-2.1234715	-2.3323245	-0.56604773	-0.52041966	0.561396	0.7329824	2.0407834	2.3085787	-1.7405318	-1.8851075	-0.40947881	-0.44178835	0.71113151	0.80050927	2.382458	2.5197377	6.2888279	7.950449	2	1	0.2857143	0.1	0	6	11	17	3	1	7	10	1	2	2	1	0.2857143	0.1	8	10	0	0	6.5689139	7.5604777	3.8656244	5.2422132	2.1547005	3.809401	2.5689142	4.5604777	3.6258976	4.6983771	1.7661455	2.7877734	0.91068363	2.0713673	1.3164966	2.9663265	0	0	0	0	1.2633687	1.0630852	0.9277361	0.77186263	5	5	-30.074915	-3.5188699	5.8889399	5.1283588	-54.848225	-25.130825	-52.092785	-19.734068	4.07E-14	-1.07E-14	0	0	1.11E+10	3.93E+11	-2.6443949	-2.1319139	1.11E+10	3.93E+11	-15.33504	-13.772816	1.4133197	3.9759228	18.95606	13.154058	14.715611	7.1109176	2.7554424	5.3967566	-0.69823492	-0.81248587	-0.49323711	-0.45185375	0.14313577	0.13860972	1.6859769	2.0153043	-0.87643945	-1.334286	-0.45795456	-0.35029814	0.10976067	0.19603482	1.6225802	2.1265452	-0.40565348	-0.40850979	-0.25004312	-0.2271615	0.24794392	0.23892207	1.9330758	2.3171277	0	0	4.4198661	3.269845	7.8035707	6.923811	2.0023739	1.3208628	-0.62778115	0.40784252	-0.20034125	0.67444617	-0.27674231	-1.1955163	0	0	3.0383604	4.4573636	2.6062317	3.7919948	-1.9896269	-0.99421871	3.8796387	4.7645416	14	14	1.0594369	1.0361959	7.0078869	3.0721152	8	8.1000004	3.9375	3.4082839	7.1999998	2.2857144	5.4933701	5.2554688	2.5346303	2.0894046	4.3750858	1.336655	1.7404579	1.09808	4	3	2	3	0	0	-0.056000002	0.94800001	-0.088040002	-1.07516	0.32994092	1.6595087	-42828.902	-42565.363	-142883.44	-181809.77	-164.20073	-66.88147	-11.27348	-9.0825996	11.27348	9.0825996	-0.98351997	-0.25091001	2.4818311	3.7422845	0	0.13791189	0.25764006	0.86208808	0.74235994	1	6	0	1	2	1	0	0	1.1760144	1.0728149	-1.1760144	-1.0728149	0.24165575	0.27151474	0.27884647	0.30526143	24.509808	8.9080906	8.5307722	17.061544	0	17.238026	0	0	20.648346	10.324173	29.416998	14.708499	0	0	0	36.764713	0	12.254904	0	0	0	0	0	27.133842	13.566921	15.535081	14.418659	0.26269624	0.63497496	0.33924845	0.53017259	0.33924845	0.19267774	0.73730373	0.36502501	0.66075152	0.46982741	0.39805529	0.17234728	33.040581	92.22728	42.668922	77.005196	42.668922	27.98558	92.734268	53.018253	83.105927	68.240334	50.065342	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	0.004582576	2.4577556	-39450.703	-38906.242	-139651.06	-177505.06	-164.87354	-68.182098	-11.52284	-8.90376	11.52284	8.90376	-1.14289	-0.47222999	609.83728	726.69794	84.103813	187.2265	525.73346	539.47144	609.83728	726.69794	474.52957	211.38631	135.30771	515.31165	0	0	125.77485	145.24553	125.77485	145.24553	3	3	0	0	2.2921512	2.3019617	0	1	0	0	-0.28819999	0.96700001	0	32.897186	15.490929	7.7454643	47.724434	0	50.770454	25.385227	0	27.047791	0	0	0	0	35.286369	70.572739	0	0	0	2.7567475	2.44116	3.7813699	47.724434	23.862217	0	0	50.770454	25.385227	0	3.185575	0	2.7567475	35.286369	103.46992	15.490929	7.7454643	0	0	2.2773123	2.1958089	0.89625216	1.4683417	0	0	74.599998	63.32	0.75787848	0.72192812	3.8073549	4.321928	2.2623148	2.2245147	5.6119804	6.3255587	125.77485	145.24553	125.11316	177.67151	91.875	129	124.47218	156.02254	0	0	0	17.742489	31.616989	72.142067	29.416998	14.708499	54.267685	44.876331	0.15241912	3.5392623	0.042823657	0.1304931	3.2886221	3.0948782	2.919759	2.6385663	2.0118423	1.6105855	1.2028234	0.72747195	0.65328866	0.33414441	0.27129084	0.088530593	0.010629786	0.007518175	0	0	229.75	387.375	126.375	222	90.125	156.75	71.875	130.75	60.25	111.5	49	90.375	32.125	60.875	16.875	34.5	2.5	0.5	2.1213202	6.5	0.5	6.5192022	10.59481	1.118034	10.440307	0.5	0.5	1.2247449	-1.8225201	-2.1110818	-1.8166306	-2.084789	-1.8103366	-2.0673547	-5.2789936	-5.3455315	-5.2685728	-5.1439247	-5.2497702	-5.1188793	1.1791598	1.1644319	285.375	161.375	367.625	195.375	257.375	140.375	117.625	53	51.75	20.375	17.625	6	1.125	0.625	0	0	0.58945906	0.18181819	0.24695653	0.052581262	0.037306748	1.0307541	0.063281603	0.97279978	0.069497034	1.031307	0.1757984	1.2106674	0.13086522	1.3224846	0.048133202	1.2855564	0.25151354	0.8422876	0.2915777	0.79268152	0.011959844	0.50145614	0.011035565	1.0152763	0.025447119	1.606954	0.047987916	2.1374953	0.1090145	2.5181036	0.20335537	3.5447412	0.59077197	5.3354154	0	0	1.1407374	1.2380788	241.29131	273.71036	275.25	338.875	739.125	758.625	513.25	464.875	286	224.125	125.375	79.875	53.125	28.5	17.75	6.875	1.125	0.625	0	0	453.75	597.25	145.625	269.5	28.625	83.75	7.75	26.875	1.375	8.125	0.125	0.875	0	0	116.072	137.138	74	117	5	11	30	46
Fumaric acid	4-aminobenzoic acid	No	OP	O=C(O)/C=C/C(=O)O	O=C(O)c1ccc(N)cc1	0.055036351	4.0504847	-42649.785	-42452.867	-143274.58	-181920.14	-166.25302	-70.638008	-11.66523	-8.9059801	11.66523	8.9059801	-1.1843801	-0.25279999	12.915172	19.691551	274.78268	308.88821	274.78268	308.88821	0	1	0	1	2	0	2	0	4	2	0	6	12	17	4	3	8	5	8	10	2	6	19.01955	28.183899	1.5849625	1.6578765	4	7	0	0	0	4	7	0	0	1	4	2	0	0	0	3.01139	2.3101141	-2.0091348	-2.223964	-0.60566598	-0.62573951	0.57764304	0.67825997	2.1177361	2.1908302	-2.1234715	-2.3297117	-0.56604773	-0.52494848	0.561396	0.75860375	2.0407834	2.308213	-1.7405318	-1.8840221	-0.40947881	-0.46451047	0.71113151	0.82201415	2.382458	2.5166364	6.2888279	7.950449	2	1	0.2857143	0.1	0	6	11	17	3	1	7	10	1	2	2	1	0.2857143	0.1	8	10	0	0	6.5689139	7.5604777	3.8656244	5.2422132	2.1547005	3.809401	2.5689142	4.5604777	3.6258976	4.6983771	1.7661455	2.7877734	0.91068363	2.0713673	1.3164966	2.9663265	0	0	0	0	1.2633687	1.045857	0.9277361	0.77186263	5	6	-30.074915	0.019747263	5.8889399	5.1323423	-54.848225	-21.753401	-52.092785	-16.358482	4.07E-14	-1.91E-14	0	0	1.11E+10	2.09E+12	-2.6443949	-2.5087388	1.11E+10	2.09E+12	-15.33504	-13.870193	1.4133197	3.9932096	18.95606	12.997119	14.715611	7.2526774	2.7554424	5.3949175	-0.69823492	-0.81289911	-0.49323711	-0.45636684	0.14313577	0.13205342	1.6859769	2.0114808	-0.87643945	-1.3342681	-0.45795456	-0.32696947	0.10976067	0.19589595	1.6225802	2.1242905	-0.40565348	-0.40779942	-0.25004312	-0.23028746	0.24794392	0.2393512	1.9330758	2.3133037	0	0	4.4198661	3.2420282	7.8035707	7.2391391	2.0023739	1.4276567	-0.62778115	0.33934745	-0.20034125	0.60905409	-0.27674231	-1.1538885	0	0	3.0383604	4.4764018	2.6062317	3.7945511	-1.9896269	-0.98533946	3.8796387	5.172564	14	14	1.0594369	1.0794569	7.0078869	2.5173626	8	8.1000004	3.9375	3.4082839	7.1999998	2.2857144	5.4933701	5.2554688	2.5346303	2.0894046	4.3750858	1.336655	1.7404579	1.09808	4	3	2	3	0	0	-0.056000002	0.91100001	-0.088040002	-1.07516	0.32994092	3.0173845	-42828.902	-42564.711	-142883.44	-181238.53	-164.20073	-66.230087	-11.27348	-9.1469202	11.27348	9.1469202	-0.98351997	-0.47637001	2.4818311	3.7422845	1	0.13791189	0.17291833	0.86208808	0.82708168	1	6	0	1	2	1	0	0	1.1760144	1.0707543	-1.1760144	-1.0707543	0.24165575	0.27199236	0.27884647	0.30584934	24.509808	8.9080906	8.5307722	17.061544	0	17.238026	0	0	20.648346	10.324173	29.416998	14.708499	0	0	0	49.019615	0	0	0	0	0	0	0	27.133842	13.566921	15.535081	14.418659	0.26269624	0.63497496	0.33924845	0.53017259	0.33924845	0.19267774	0.73730373	0.36502501	0.66075152	0.46982741	0.39805529	0.17234728	33.040581	92.22728	42.668922	77.005196	42.668922	27.98558	92.734268	53.018253	83.105927	68.240334	50.065342	25.032671	0.40000001	0.5	0.66666669	1	0.004582576	3.2461085	-39450.703	-38907.234	-139651.06	-176835.44	-164.87354	-69.177269	-11.52284	-8.9711599	11.52284	8.9711599	-1.14289	-0.45027	609.83728	770.69543	84.103813	133.26738	525.73346	637.42804	609.83728	770.69543	474.52957	234.86349	135.30771	535.83197	0	0	125.77485	145.24553	125.77485	145.24553	3	3	0	0	2.2921512	2.3706229	0	1	0	0.69999999	-0.28819999	0.96700001	0	32.897186	15.490929	7.7454643	47.724434	0	50.770454	25.385227	0	27.047791	0	0	0	0	35.286369	70.572739	0	0	0	2.7567475	2.44116	3.7813699	47.724434	23.862217	0	0	50.770454	25.385227	0	3.185575	0	2.7567475	35.286369	103.46992	15.490929	7.7454643	0	0	2.2773123	2.3353014	0.89625216	1.3196912	0	0	74.599998	63.32	0.75787848	0.72192812	3.8073549	4.321928	2.2623148	2.3442218	5.6119804	6.3056221	125.77485	145.24553	125.11316	177.67151	91.875	131.125	124.47218	155.002	0	0	0	17.742489	31.616989	72.142067	29.416998	14.708499	54.267685	44.876331	0.15241912	2.3384914	0.042823657	0.150443	3.2886221	3.1309018	2.919759	2.8100748	2.0118423	1.6948563	1.2028234	0.69907188	0.65328866	0.2994253	0.27129084	0.047826093	0.010629786	0.005983073	0	0	229.75	383.625	126.375	223	90.125	158.25	71.875	128.125	60.25	103.25	49	85.625	32.125	60.75	16.875	36.5	2.5	0.5	2.1213202	6.5192022	0.5	6.5	10.59481	1	10.440307	1.118034	0.5	0.5	-1.8225201	-2.0921612	-1.8166306	-2.0799642	-1.8103366	-2.0517123	-5.2789936	-5.3155527	-5.2685728	-5.2474322	-5.2497702	-5.1388597	1.1791598	1.1727194	285.375	165.875	367.625	216.5	257.375	146.125	117.625	46.875	51.75	17	17.625	2.25	1.125	0.625	0	0	0.58945906	0.16192733	0.24695653	0.027317073	0.037306748	0.69692993	0.063281603	0.73060381	0.069497034	0.748124	0.1757984	0.79286695	0.13086522	0.80904996	0.048133202	0.83284754	0.25151354	0.77597016	0.2915777	0.7875818	0.011959844	0.17122865	0.011035565	0.14983687	0.025447119	0.59652144	0.047987916	1.2198519	0.1090145	1.5963459	0.20335537	3.8181264	0.59077197	5.6351671	0	0	1.1407374	1.2235585	241.29131	273.07642	275.25	334.125	739.125	771.875	513.25	490.125	286	226.875	125.375	73.25	53.125	25.625	17.75	3.5	1.125	0.625	0	0	453.75	606	145.625	273.625	28.625	80.75	7.75	26.375	1.375	8.625	0.125	1.25	0	0	116.072	137.138	74	120	5	11	30	46
Fumaric acid	2-methoxybenzoic acid	No	OP	O=C(O)/C=C/C(=O)O	O=C(O)c1c(OC)cccc1	0.055036351	3.1574333	-42649.785	-48324.402	-143274.58	-221177.33	-166.25302	-102.34621	-11.66523	-9.3670101	11.66523	9.3670101	-1.1843801	-0.38256001	12.915172	21.820345	274.78268	327.28217	274.78268	327.28217	0	1	0	1	2	0	2	0	4	3	0	6	12	19	4	2	8	5	8	11	2	7	19.01955	27.955736	1.5849625	1.4713545	4	8	0	0	0	4	8	0	0	0	4	3	0	0	0	3.01139	2.4881821	-2.0091348	-2.2511232	-0.60566598	-0.62891197	0.57764304	0.63345999	2.1177361	2.2366581	-2.1234715	-2.2597575	-0.56604773	-0.55017483	0.561396	0.73633301	2.0407834	2.3484578	-1.7405318	-1.9703829	-0.40947881	-0.44316489	0.71113151	0.81056511	2.382458	2.5265718	6.2888279	11.619656	2	2	0.2857143	0.18181819	0	6	11	19	3	1	7	11	1	2	2	2	0.2857143	0.18181819	8	12	0	0	6.5689139	8.2675848	3.8656244	6.0731111	2.1547005	4.809401	2.5689142	5.5604777	3.6258976	5.2532187	1.7661455	3.1174536	0.91068363	2.0773504	1.3164966	2.9831634	0	0	0	0	1.2633687	1.063979	0.9277361	0.76807731	5	5	-30.074915	23.69462	5.8889399	5.4289856	-54.848225	-6.9940023	-52.092785	7.835784	4.07E-14	3.23E-14	0	0	1.11E+10	3.05E+09	-2.6443949	-4.1448755	1.11E+10	3.05E+09	-15.33504	-12.710287	1.4133197	3.426358	18.95606	20.13913	14.715611	7.0034924	2.7554424	14.829786	-0.69823492	-0.78573012	-0.49323711	-0.45487303	0.14313577	0.062414531	1.6859769	2.0656576	-0.87643945	-0.88776058	-0.45795456	-0.34250471	0.10976067	0.15613264	1.6225802	2.1825528	-0.40565348	-0.48360059	-0.25004312	-0.21768676	0.24794392	0.17267431	1.9330758	2.3459651	0	0.019303005	4.4198661	3.1315875	7.8035707	5.8998499	2.0023739	3.0536287	-0.62778115	1.0414505	-0.20034125	1.3450027	-0.27674231	-1.6396352	0	0	3.0383604	4.4173875	2.6062317	4.089179	-1.9896269	-0.99641997	3.8796387	4.5554442	14	14	1.0594369	1.0240217	7.0078869	3.3578286	8	9.090909	3.9375	4.1326532	7.1999998	2.2145329	5.4933701	6.5231295	2.5346303	2.8546913	4.3750858	1.4780163	1.7404579	1.6928656	4	3	2	1	0	0	-0.056000002	1.5369999	-0.088040002	-1.40466	0.32994092	2.7926965	-42828.902	-48481.934	-142883.44	-220130.25	-164.20073	-101.58044	-11.27348	-9.2286301	11.27348	9.2286301	-0.98351997	-0.48047	2.4818311	4.0857267	0	0.13791189	0.44416329	0.86208808	0.56017053	1	6	0	1	2	2	0	0	1.1760144	1.1313336	-1.1760144	-1.1313336	0.24165575	0.25964084	0.27884647	0.30683586	24.509808	24.997658	8.5307722	40.524761	0	0	0	0	20.648346	10.324173	29.416998	14.708499	0	0	0	24.509808	0	24.509808	0	0	0	0	0	27.133842	13.566921	15.535081	10.271297	0.26269624	0.7009362	0.33924845	0.44585112	0.33924845	0.14587718	0.73730373	0.2990638	0.66075152	0.55414891	0.39805529	0.1531866	33.040581	114.54204	42.668922	72.857834	42.668922	23.838217	92.734268	48.870888	83.105927	90.555092	50.065342	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	0.004582576	2.856827	-39450.703	-45012.008	-139651.06	-216300.42	-164.87354	-100.15726	-11.52284	-9.4291296	11.52284	9.4291296	-1.14289	-0.45504001	609.83728	791.20441	84.103813	350.66409	525.73346	442.25107	609.83728	789.49365	474.52957	415.52991	135.30771	373.84937	0	1.8251319	125.77485	163.41292	125.77485	163.41292	3	3	0	0	2.2921512	2.2803936	0	1	0	0.72727275	-0.28819999	1.3934	0	10.999887	15.490929	7.7454643	47.724434	0	50.770454	25.385227	0	27.047791	0	35.383869	0	0	35.286369	70.572739	0	0	0	5.2434282	2.44116	3.9953301	47.724434	23.862217	0	10.999887	50.770454	25.385227	0	8.4290028	0	0	35.286369	70.572739	15.490929	7.7454643	0	35.383869	2.2773123	2.0663366	0.89625216	1.7645204	0	0.28708699	74.599998	46.529999	0.75787848	0.68403846	3.8073549	4.4594316	2.2623148	2.2482128	5.6119804	6.6247077	125.77485	163.41292	125.11316	198.09073	91.875	143	124.47218	167.94308	0	2.503756	0	0	31.616989	109.55946	29.416998	14.708499	54.267685	29.637598	0.15241912	5.1111073	0.042823657	0.23003766	3.2886221	2.86061	2.919759	2.0033534	2.0118423	1.1049311	1.2028234	0.47816193	0.65328866	0.23604259	0.27129084	0.089371555	0.010629786	0.009937301	0	0	229.75	464.25	126.375	261.25	90.125	199.75	71.875	179.25	60.25	160.375	49	122	32.125	64.25	16.875	31.75	2.5	0.5	2.1213202	2	0.5	1.5	10.59481	0.5	10.440307	0.70710677	0.5	1.118034	-1.8225201	-2.1626208	-1.8166306	-2.1466377	-1.8103366	-2.1210837	-5.2789936	-5.4193163	-5.2685728	-5.3647571	-5.2497702	-5.3303561	1.1791598	1.1698717	285.375	170.875	367.625	198.875	257.375	141.75	117.625	54.875	51.75	21.375	17.625	7.75	1.125	0.75	0	0	0.58945906	0.11138923	0.24695653	0.043235704	0.037306748	1.1539232	0.063281603	1.1115481	0.069497034	1.2038478	0.1757984	1.4218197	0.13086522	1.6339142	0.048133202	1.7205881	0.25151354	1.1415124	0.2915777	0.51193792	0.011959844	0.57301962	0.011035565	1.9471911	0.025447119	3.0087571	0.047987916	3.6416967	0.1090145	3.9495811	0.20335537	4.3131318	0.59077197	5.1684556	0	0	1.1407374	1.2708062	241.29131	292.4325	275.25	371.625	739.125	679.375	513.25	343.25	286	160.625	125.375	58.375	53.125	22.25	17.75	7.75	1.125	0.75	0	0	453.75	508.5	145.625	144.375	28.625	18.875	7.75	3.5	1.375	0.875	0.125	0	0	0	116.072	152.149	74	150	5	14	30	50
Fumaric acid	3-methoxybenzoic acid	No	OP	O=C(O)/C=C/C(=O)O	O=C(O)c1cc(OC)ccc1	0.055036351	2.1607454	-42649.785	-48327.379	-143274.58	-217159.03	-166.25302	-105.00012	-11.66523	-9.3951397	11.66523	9.3951397	-1.1843801	-0.50316	12.915172	21.820345	274.78268	332.83936	274.78268	332.83936	0	1	0	1	2	0	2	0	4	3	0	6	12	19	4	2	8	5	8	11	2	7	19.01955	27.955736	1.5849625	1.4713545	4	8	0	0	0	4	8	0	0	0	4	3	0	0	0	3.01139	2.3716021	-2.0091348	-2.2502959	-0.60566598	-0.62943429	0.57764304	0.64335066	2.1177361	2.2220354	-2.1234715	-2.2509913	-0.56604773	-0.55103028	0.561396	0.71053165	2.0407834	2.3467748	-1.7405318	-1.9672123	-0.40947881	-0.42657	0.71113151	0.80596524	2.382458	2.5173752	6.2888279	11.619656	2	2	0.2857143	0.18181819	0	6	11	19	3	1	7	11	1	2	2	2	0.2857143	0.18181819	8	12	0	0	6.5689139	8.2675848	3.8656244	6.0731111	2.1547005	4.809401	2.5689142	5.5604777	3.6258976	5.236382	1.7661455	3.1114707	0.91068363	2.0713673	1.3164966	2.9663265	0	0	0	0	1.2633687	1.0630498	0.9277361	0.76807731	5	6	-30.074915	12.824686	5.8889399	5.3133817	-54.848225	-15.592318	-52.092785	-3.8112648	4.07E-14	0.000249591	0	0	1.11E+10	5.04E+11	-2.6443949	-4.885263	1.11E+10	5.04E+11	-15.33504	-9.6909275	1.4133197	3.3902967	18.95606	16.627472	14.715611	7.932023	2.7554424	11.781053	-0.69823492	-0.78871047	-0.49323711	-0.46836436	0.14313577	0.071942084	1.6859769	2.054704	-0.87643945	-0.88700759	-0.45795456	-0.39612186	0.10976067	0.15877338	1.6225802	2.1763473	-0.40565348	-0.48330703	-0.25004312	-0.21785948	0.24794392	0.18108861	1.9330758	2.3372076	0	0.019178271	4.4198661	3.2094586	7.8035707	5.9829812	2.0023739	3.1417384	-0.62778115	1.0063033	-0.20034125	1.2851322	-0.27674231	-1.5992471	0	0	3.0383604	4.400394	2.6062317	4.0868974	-1.9896269	-0.99604809	3.8796387	4.5985265	14	14	1.0594369	1.0261482	7.0078869	3.2989113	8	9.090909	3.9375	4.1326532	7.1999998	2.5	5.4933701	6.5231295	2.5346303	2.8546913	4.3750858	1.6685418	1.7404579	1.6928656	4	3	2	1	0	0	-0.056000002	1.576	-0.088040002	-1.40466	0.32994092	2.1354787	-42828.902	-48484.105	-142883.44	-215672.8	-164.20073	-103.76401	-11.27348	-9.2091799	11.27348	9.2091799	-0.98351997	-0.56172001	2.4818311	4.0819883	0	0.13791189	0.31464759	0.86208808	0.68898523	1	6	0	1	2	2	0	0	1.1760144	1.0925919	-1.1760144	-1.0925919	0.24165575	0.26662898	0.27884647	0.31840932	24.509808	27.206198	8.5307722	38.316223	0	0	0	0	20.648346	10.324173	29.416998	14.708499	0	0	0	36.764713	0	12.254904	0	0	0	0	0	27.133842	13.566921	15.535081	10.271297	0.26269624	0.7009362	0.33924845	0.44585112	0.33924845	0.14587718	0.73730373	0.2990638	0.66075152	0.55414891	0.39805529	0.1531866	33.040581	114.54204	42.668922	72.857834	42.668922	23.838217	92.734268	48.870888	83.105927	90.555092	50.065342	25.032671	0.40000001	0.5	0.66666669	1	0.004582576	2.1592958	-39450.703	-45015.559	-139651.06	-212287.98	-164.87354	-103.70963	-11.52284	-9.4424	11.52284	9.4424	-1.14289	-0.53454	609.83728	893.9718	84.103813	280.77606	525.73346	614.81659	609.83728	892.35095	474.52957	292.03146	135.30771	600.23785	0	1.7024596	125.77485	163.41292	125.77485	163.41292	3	3	0	0	2.2921512	2.4239707	0	1	0	0.090909094	-0.28819999	1.3934	0	10.999887	15.490929	7.7454643	47.724434	0	50.770454	25.385227	0	27.047791	0	35.383869	0	0	35.286369	70.572739	0	0	0	5.2434282	2.44116	3.9953301	47.724434	23.862217	0	10.999887	50.770454	25.385227	0	8.4290028	0	0	35.286369	70.572739	15.490929	7.7454643	0	35.383869	2.2773123	2.067975	0.89625216	1.7646123	0	0.28638485	74.599998	46.529999	0.75787848	0.68403846	3.8073549	4.4594316	2.2623148	2.4086046	5.6119804	6.6027679	125.77485	163.41292	125.11316	198.09073	91.875	143.125	124.47218	169.26813	0	2.503756	0	0	31.616989	109.55946	29.416998	14.708499	54.267685	29.637598	0.15241912	4.6526527	0.042823657	0.24250837	3.2886221	2.9091244	2.919759	2.2161102	2.0118423	1.3343885	1.2028234	0.53487939	0.65328866	0.20117687	0.27129084	0.053149614	0.010629786	0.002084447	0	0	229.75	423.875	126.375	243.25	90.125	182.875	71.875	156.125	60.25	125.75	49	93	32.125	51.5	16.875	28.5	2.5	6.5192022	2.1213202	0.5	0.5	6.5	10.59481	0.5	10.440307	0.70710677	0.5	0.86602539	-1.8225201	-2.1148362	-1.8166306	-2.1107414	-1.8103366	-2.1074567	-5.2789936	-5.2262897	-5.2685728	-5.2119718	-5.2497702	-4.9579058	1.1791598	1.1783911	285.375	196.75	367.625	261.125	257.375	170.75	117.625	56.25	51.75	17.25	17.625	4.5	1.125	0.25	0	0	0.58945906	0.099111415	0.24695653	0.028823059	0.037306748	0.71256977	0.063281603	0.6711812	0.069497034	0.85984683	0.1757984	0.99331605	0.13086522	1.0828745	0.048133202	0.97747338	0.25151354	0.56085849	0.2915777	0.28942308	0.011959844	0.50524002	0.011035565	1.1552228	0.025447119	1.7107339	0.047987916	2.5303166	0.1090145	3.8264737	0.20335537	5.054924	0.59077197	5.6704912	0	0	1.1407374	1.2664098	241.29131	296.80362	275.25	375.875	739.125	713	513.25	403.375	286	187.375	125.375	59.875	53.125	18.125	17.75	4.5	1.125	0.25	0	0	453.75	516.25	145.625	142.25	28.625	16.625	7.75	3.625	1.375	0.875	0.125	0	0	0	116.072	152.149	74	156	5	13	30	50
Fumaric acid	4-methoxybenzoic acid	No	OP	O=C(O)/C=C/C(=O)O	O=C(O)c1ccc(OC)cc1	0.055036351	3.5508871	-42649.785	-48328.68	-143274.58	-215069.89	-166.25302	-106.62489	-11.66523	-9.4773397	11.66523	9.4773397	-1.1843801	-0.40463999	12.915172	21.820345	274.78268	333.41901	274.78268	333.41901	0	1	0	1	2	0	2	0	4	3	0	6	12	19	4	2	8	5	8	11	2	7	19.01955	27.955736	1.5849625	1.4713545	4	8	0	0	0	4	8	0	0	0	4	3	0	0	0	3.01139	2.2813592	-2.0091348	-2.2500479	-0.60566598	-0.63945007	0.57764304	0.65272903	2.1177361	2.2176831	-2.1234715	-2.2489605	-0.56604773	-0.53807992	0.561396	0.69683492	2.0407834	2.3462913	-1.7405318	-1.9663763	-0.40947881	-0.41864678	0.71113151	0.80024457	2.382458	2.5146284	6.2888279	11.619656	2	2	0.2857143	0.18181819	0	6	11	19	3	1	7	11	1	2	2	2	0.2857143	0.18181819	8	12	0	0	6.5689139	8.2675848	3.8656244	6.0731111	2.1547005	4.809401	2.5689142	5.5604777	3.6258976	5.236382	1.7661455	3.1114707	0.91068363	2.0713673	1.3164966	2.9663265	0	0	0	0	1.2633687	1.0584278	0.9277361	0.76807731	5	7	-30.074915	16.575975	5.8889399	5.4562054	-54.848225	-11.712344	-52.092785	0.070090547	4.07E-14	0.000192666	0	0	1.11E+10	1.32E+09	-2.6443949	-6.1862235	1.11E+10	1.32E+09	-15.33504	-9.4307775	1.4133197	3.3286722	18.95606	16.637571	14.715611	7.7208147	2.7554424	11.782434	-0.69823492	-0.78913039	-0.49323711	-0.45096987	0.14313577	0.083411135	1.6859769	2.0495265	-0.87643945	-0.88680965	-0.45795456	-0.34336516	0.10976067	0.16445385	1.6225802	2.1731272	-0.40565348	-0.48339725	-0.25004312	-0.21605732	0.24794392	0.19305076	1.9330758	2.3327622	0	0.012564219	4.4198661	3.2090039	7.8035707	6.0659175	2.0023739	3.267777	-0.62778115	0.97750384	-0.20034125	1.2700218	-0.27674231	-1.586045	0	0	3.0383604	4.4141722	2.6062317	4.0887475	-1.9896269	-0.99350101	3.8796387	4.8156781	14	14	1.0594369	1.0399863	7.0078869	3.0023496	8	9.090909	3.9375	4.1326532	7.1999998	2.5	5.4933701	6.5231295	2.5346303	2.8546913	4.3750858	1.6685418	1.7404579	1.6928656	4	3	2	1	0	0	-0.056000002	1.539	-0.088040002	-1.40466	0.32994092	3.3272574	-42828.902	-48485.883	-142883.44	-213863.75	-164.20073	-105.30401	-11.27348	-9.2849903	11.27348	9.2849903	-0.98351997	-0.49022999	2.4818311	4.0819883	0	0.13791189	0.14800239	0.86208808	0.85513669	1	6	0	1	2	2	0	0	1.1760144	1.0896252	-1.1760144	-1.0896252	0.24165575	0.26728249	0.27884647	0.31929502	24.509808	27.206198	8.5307722	38.316223	0	0	0	0	20.648346	10.324173	29.416998	14.708499	0	0	0	49.019615	0	0	0	0	0	0	0	27.133842	13.566921	15.535081	10.271297	0.26269624	0.7009362	0.33924845	0.44585112	0.33924845	0.14587718	0.73730373	0.2990638	0.66075152	0.55414891	0.39805529	0.1531866	33.040581	114.54204	42.668922	72.857834	42.668922	23.838217	92.734268	48.870888	83.105927	90.555092	50.065342	25.032671	0.40000001	0.42857143	0.66666669	0.75	0.004582576	3.3044326	-39450.703	-45016.66	-139651.06	-210358.31	-164.87354	-104.63957	-11.52284	-9.5180998	11.52284	9.5180998	-1.14289	-0.45664001	609.83728	1021.3279	84.103813	150.92209	525.73346	872.00629	609.83728	1019.7274	474.52957	251.43427	135.30771	768.27417	0	1.6194813	125.77485	163.41292	125.77485	163.41292	3	4	0	0	2.2921512	2.5908844	0	1	0	0.72727275	-0.28819999	1.3934	0	10.999887	15.490929	7.7454643	47.724434	0	50.770454	25.385227	0	27.047791	0	35.383869	0	0	35.286369	70.572739	0	0	0	5.2434282	2.44116	3.9953301	47.724434	23.862217	0	10.999887	50.770454	25.385227	0	8.4290028	0	0	35.286369	70.572739	15.490929	7.7454643	0	35.383869	2.2773123	2.554352	0.89625216	1.3203362	0	0.28631788	74.599998	46.529999	0.75787848	0.68403846	3.8073549	4.4594316	2.2623148	2.5410447	5.6119804	6.5738969	125.77485	163.41292	125.11316	198.09073	91.875	143.75	124.47218	168.82259	0	2.503756	0	0	31.616989	109.55946	29.416998	14.708499	54.267685	29.637598	0.15241912	5.2732921	0.042823657	0.23011217	3.2886221	2.9489603	2.919759	2.304764	2.0118423	1.3859372	1.2028234	0.54140872	0.65328866	0.19918504	0.27129084	0.055058561	0.010629786	0.002110697	0	0	229.75	426.75	126.375	246.25	90.125	185.25	71.875	157.5	60.25	131	49	95	32.125	59.75	16.875	34.375	2.5	6.5	2.1213202	0.5	0.5	6.5192022	10.59481	0.5	10.440307	1.118034	0.5	1.2247449	-1.8225201	-2.1016572	-1.8166306	-2.0780852	-1.8103366	-2.0722976	-5.2789936	-5.3577099	-5.2685728	-5.27703	-5.2497702	-4.9581866	1.1791598	1.1770983	285.375	212.125	367.625	273.875	257.375	179.5	117.625	55.375	51.75	16.875	17.625	4.875	1.125	0.25	0	0	0.58945906	0.096491225	0.24695653	0.031746034	0.037306748	0.92673951	0.063281603	0.93176979	0.069497034	1.1992441	0.1757984	1.4596764	0.13086522	1.7185616	0.048133202	1.2064549	0.25151354	0.53066885	0.2915777	0.41722259	0.011959844	0.61663437	0.011035565	1.4657971	0.025447119	2.1147196	0.047987916	3.1490932	0.1090145	4.119379	0.20335537	5.5440536	0.59077197	5.786396	0	0	1.1407374	1.265407	241.29131	295.35953	275.25	373.75	739.125	733	513.25	425.375	286	194.5	125.375	59.5	53.125	17.875	17.75	5	1.125	0.25	0	0	453.75	520.875	145.625	151.5	28.625	15	7.75	4.125	1.375	1	0.125	0.125	0	0	116.072	152.149	74	162	5	13	30	50
Fumaric acid	2-methylbenzoic acid	Yes	OP	O=C(O)/C=C/C(=O)O	O=C(O)c1c(C)cccc1	0.055036351	2.0754995	-42649.785	-40947.34	-143274.58	-183842.44	-166.25302	-74.286819	-11.66523	-9.7182503	11.66523	9.7182503	-1.1843801	-0.42807001	12.915172	21.018345	274.78268	310.29349	274.78268	310.29349	0	1	0	1	2	0	2	0	4	2	0	6	12	18	4	2	8	4	8	10	2	7	19.01955	25.058651	1.5849625	1.3921472	4	8	0	0	0	4	8	0	0	0	4	2	0	0	0	3.01139	2.4522195	-2.0091348	-2.2797725	-0.60566598	-0.56033242	0.57764304	0.61995232	2.1177361	2.2670164	-2.1234715	-2.1894598	-0.56604773	-0.46596941	0.561396	0.70075631	2.0407834	2.3782842	-1.7405318	-1.9935818	-0.40947881	-0.41206786	0.71113151	0.75466013	2.382458	2.5643148	6.2888279	9.7036562	2	1	0.2857143	0.1	0	6	11	18	3	1	7	10	1	2	2	1	0.2857143	0.1	8	11	0	0	6.5689139	7.5604777	3.8656244	5.6648631	2.1547005	4.809401	2.5689142	5.5604777	3.6258976	4.7152143	1.7661455	3.0050812	0.91068363	2.5773504	1.3164966	3.5605135	0	0	0	0	1.2633687	1.0085185	0.9277361	0.72640705	5	5	-30.074915	19.987438	5.8889399	4.0141187	-54.848225	-7.3988876	-52.092785	6.5214858	4.07E-14	2.79E-05	0	0	1.11E+10	3.45E+11	-2.6443949	-2.6635847	1.11E+10	3.45E+11	-15.33504	-8.4712286	1.4133197	3.1056345	18.95606	16.3368	14.715611	6.3461704	2.7554424	13.920373	-0.69823492	-0.75107515	-0.49323711	-0.3916522	0.14313577	0.089873739	1.6859769	2.0788174	-0.87643945	-0.85420024	-0.45795456	-0.27715388	0.10976067	0.16344237	1.6225802	2.1849043	-0.40565348	-0.47890645	-0.25004312	-0.20201433	0.24794392	0.19390401	1.9330758	2.3655367	0	0.024352735	4.4198661	2.2959795	7.8035707	4.9241247	2.0023739	2.0987177	-0.62778115	1.5691592	-0.20034125	1.8346711	-0.27674231	-1.8587286	0	0	3.0383604	4.2130008	2.6062317	3.881639	-1.9896269	-0.99526489	3.8796387	4.6773944	14	14	1.0594369	1.0305265	7.0078869	3.191117	8	8.1000004	3.9375	3.4082839	7.1999998	1.9911112	5.4933701	5.5951948	2.5346303	2.2441437	4.3750858	1.2599444	1.7404579	1.2556422	4	2	2	1	0	0	-0.056000002	1.8789999	-0.088040002	-1.8282	0.32994092	2.0656672	-42828.902	-41061.328	-142883.44	-182549.69	-164.20073	-70.775902	-11.27348	-9.61905	11.27348	9.61905	-0.98351997	-0.42188999	2.4818311	3.9064074	0	0.13791189	0.34902626	0.86208808	0.65637058	1	6	0	1	2	1	0	0	1.1760144	0.8926658	-1.1760144	-0.8926658	0.24165575	0.32653949	0.27884647	0.36685961	24.509808	15.004698	8.5307722	17.061544	0	0	0	0	20.648346	10.324173	29.416998	14.708499	0	0	0	33.211121	0	36.764713	0	0	0	0	0	27.133842	13.566921	15.535081	7.7675405	0.26269624	0.68757242	0.33924845	0.6152603	0.33924845	0.14375429	0.73730373	0.31242761	0.66075152	0.3847397	0.39805529	0.16867331	33.040581	102.04208	42.668922	91.310295	42.668922	21.334461	92.734268	46.367134	83.105927	57.098915	50.065342	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	0.004582576	1.8891366	-39450.703	-38253.258	-139651.06	-179469.69	-164.87354	-73.368767	-11.52284	-9.7938099	11.52284	9.7938099	-1.14289	-0.37024	609.83728	639.83118	84.103813	222.7169	525.73346	418.83618	609.83728	638.10931	474.52957	279.03186	135.30771	359.04367	0	1.7556747	125.77485	148.40921	125.77485	148.40921	3	3	0	0	2.2921512	2.1678233	0	1	0	0	-0.28819999	1.69322	0	0	15.490929	7.7454643	47.724434	0	50.770454	25.385227	0	30.233366	0	0	0	0	35.286369	70.572739	0	0	0	33.326015	2.44116	3.8138299	47.724434	23.862217	0	0	50.770454	25.385227	0	6.37115	0	0	35.286369	70.572739	15.490929	7.7454643	0	33.326015	2.2773123	1.8932508	0.89625216	1.6978197	0	0.29544866	74.599998	37.299999	0.75787848	0.72192812	3.8073549	4.321928	2.2623148	2.1508632	5.6119804	6.3392239	125.77485	148.40921	125.11316	187.42935	91.875	135	124.47218	157.06467	0	0	0	0	31.616989	97.059509	29.416998	14.708499	54.267685	27.133842	0.15241912	5.5805168	0.042823657	0.35614181	3.2886221	2.9065828	2.919759	2.1691134	2.0118423	1.0694467	1.2028234	0.3900691	0.65328866	0.15779102	0.27129084	0.047549129	0.010629786	0.004625205	0	0	229.75	435.875	126.375	246	90.125	183.125	71.875	158.75	60.25	128.25	49	100.75	32.125	51.875	16.875	24.625	2.5	6.5954528	2.1213202	1.118034	0.5	6.5	10.59481	0.5	10.440307	0.70710677	0.5	0.5	-1.8225201	-2.0997777	-1.8166306	-2.0973504	-1.8103366	-2.0967	-5.2789936	-5.3786516	-5.2685728	-5.3726673	-5.2497702	-5.1760702	1.1791598	1.1370149	285.375	156.375	367.625	206.625	257.375	118.625	117.625	37.875	51.75	13.375	17.625	4.125	1.125	0.5	0	0	0.58945906	0.079180889	0.24695653	0.026771653	0.037306748	1.176206	0.063281603	1.0688057	0.069497034	1.1692849	0.1757984	1.4372983	0.13086522	1.7653873	0.048133202	1.8103273	0.25151354	0.85320377	0.2915777	0.083212785	0.011959844	0.55269569	0.011035565	1.9401083	0.025447119	3.12429	0.047987916	4.0044117	0.1090145	4.4140959	0.20335537	5.0327959	0.59077197	4.9722948	0	0	1.1407374	1.2842474	241.29131	274.18784	275.25	352.125	739.125	636.875	513.25	327.375	286	135.25	125.375	41.625	53.125	14.5	17.75	4.25	1.125	0.5	0	0	453.75	480.5	145.625	120.75	28.625	16.625	7.75	3.75	1.375	1.125	0.125	0.125	0	0	116.072	136.14999	74	114	5	12	30	46
Fumaric acid	3-methylbenzoic acid	No	OP	O=C(O)/C=C/C(=O)O	O=C(O)c1cc(C)ccc1	0.055036351	2.3457303	-42649.785	-40948.426	-143274.58	-180549.94	-166.25302	-75.372688	-11.66523	-9.7344103	11.66523	9.7344103	-1.1843801	-0.41685	12.915172	21.018345	274.78268	317.61407	274.78268	317.61407	0	1	0	1	2	0	2	0	4	2	0	6	12	18	4	2	8	4	8	10	2	7	19.01955	25.058651	1.5849625	1.3921472	4	8	0	0	0	4	8	0	0	0	4	2	0	0	0	3.01139	2.3725212	-2.0091348	-2.2788603	-0.60566598	-0.58781713	0.57764304	0.63755804	2.1177361	2.2490211	-2.1234715	-2.1679499	-0.56604773	-0.49177468	0.561396	0.69904935	2.0407834	2.3768134	-1.7405318	-1.9890242	-0.40947881	-0.41819134	0.71113151	0.77312249	2.382458	2.5513504	6.2888279	9.7036562	2	1	0.2857143	0.1	0	6	11	18	3	1	7	10	1	2	2	1	0.2857143	0.1	8	11	0	0	6.5689139	7.5604777	3.8656244	5.6648631	2.1547005	4.809401	2.5689142	5.5604777	3.6258976	4.6983771	1.7661455	2.9990981	0.91068363	2.5713673	1.3164966	3.5436769	0	0	0	0	1.2633687	0.9928897	0.9277361	0.72640705	5	5	-30.074915	7.792253	5.8889399	3.9879444	-54.848225	-11.523096	-52.092785	-5.6796594	4.07E-14	-1.23E-14	0	0	1.11E+10	8.05E+10	-2.6443949	-2.7728186	1.11E+10	8.05E+10	-15.33504	-9.4918451	1.4133197	3.0237281	18.95606	11.097814	14.715611	6.4602399	2.7554424	5.8434367	-0.69823492	-0.75899488	-0.49323711	-0.41007844	0.14313577	0.10367339	1.6859769	2.0669293	-0.87643945	-0.85414499	-0.45795456	-0.29831246	0.10976067	0.1732959	1.6225802	2.1786354	-0.40565348	-0.47910434	-0.25004312	-0.21368495	0.24794392	0.20724915	1.9330758	2.3551476	0	0.017204659	4.4198661	2.2947936	7.8035707	4.9187646	2.0023739	2.0916965	-0.62778115	1.5755579	-0.20034125	1.8365581	-0.27674231	-1.85755	0	0	3.0383604	4.2130013	2.6062317	3.881639	-1.9896269	-0.99534577	3.8796387	4.6698728	14	14	1.0594369	1.03008	7.0078869	3.2013936	8	8.1000004	3.9375	3.4082839	7.1999998	2.2857144	5.4933701	5.5951948	2.5346303	2.2441437	4.3750858	1.4463648	1.7404579	1.2556422	4	2	2	1	0	0	-0.056000002	1.918	-0.088040002	-1.8282	0.32994092	2.2537937	-42828.902	-41063.898	-142883.44	-179690.89	-164.20073	-73.346039	-11.27348	-9.6451597	11.27348	9.6451597	-0.98351997	-0.52237999	2.4818311	3.902669	0	0.13791189	0.26179397	0.86208808	0.74254757	1	6	0	1	2	1	0	0	1.1760144	0.89071107	-1.1760144	-0.89071107	0.24165575	0.32697934	0.27884647	0.36767191	24.509808	15.004698	8.5307722	17.061544	0	0	0	0	20.648346	10.324173	29.416998	14.708499	0	0	0	45.466026	0	24.509808	0	0	0	0	0	27.133842	13.566921	15.535081	7.7675405	0.26269624	0.68757242	0.33924845	0.6152603	0.33924845	0.14375429	0.73730373	0.31242761	0.66075152	0.3847397	0.39805529	0.16867331	33.040581	102.04208	42.668922	91.310295	42.668922	21.334461	92.734268	46.367134	83.105927	57.098915	50.065342	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	0.004582576	2.2536807	-39450.703	-38255.441	-139651.06	-176494	-164.87354	-75.553513	-11.52284	-9.8126602	11.52284	9.8126602	-1.14289	-0.49136001	609.83728	729.58112	84.103813	190.58623	525.73346	540.57526	609.83728	728.00079	474.52957	212.19759	135.30771	515.80316	0	1.5804119	125.77485	148.40921	125.77485	148.40921	3	3	0	0	2.2921512	2.3148773	0	1	0	0	-0.28819999	1.69322	0	0	15.490929	7.7454643	47.724434	0	50.770454	25.385227	0	30.233366	0	0	0	0	35.286369	70.572739	0	0	0	33.326015	2.44116	3.8138299	47.724434	23.862217	0	0	50.770454	25.385227	0	6.37115	0	0	35.286369	70.572739	15.490929	7.7454643	0	33.326015	2.2773123	2.249748	0.89625216	1.4591824	0	0.29509166	74.599998	37.299999	0.75787848	0.72192812	3.8073549	4.321928	2.2623148	2.2245147	5.6119804	6.3255587	125.77485	148.40921	125.11316	187.42935	91.875	137.125	124.47218	160.46295	0	0	0	0	31.616989	97.059509	29.416998	14.708499	54.267685	27.133842	0.15241912	5.4185605	0.042823657	0.24381192	3.2886221	2.8977411	2.919759	2.0171468	2.0118423	1.1084774	1.2028234	0.46454155	0.65328866	0.19880664	0.27129084	0.048538003	0.010629786	0.005392788	0	0	229.75	426.125	126.375	243.125	90.125	188.125	71.875	166.625	60.25	148	49	105.625	32.125	55.625	16.875	28.5	2.5	0.5	2.1213202	6.5	0.5	6.5192022	10.59481	1.118034	10.440307	0.5	0.5	0.70710677	-1.8225201	-2.0585947	-1.8166306	-2.0443769	-1.8103366	-2.033746	-5.2789936	-5.2037349	-5.2685728	-5.1845617	-5.2497702	-5.1748896	1.1791598	1.1645131	285.375	179	367.625	214.125	257.375	140.375	117.625	46.75	51.75	17.25	17.625	3.875	1.125	0.625	0	0	0.58945906	0.095016614	0.24695653	0.023255814	0.037306748	1.2504904	0.063281603	1.1990354	0.069497034	1.3696629	0.1757984	1.6648248	0.13086522	1.8764578	0.048133202	1.6103327	0.25151354	0.91204768	0.2915777	0.55457705	0.011959844	0.66302377	0.011035565	2.1146455	0.025447119	3.0531223	0.047987916	3.6885462	0.1090145	4.0723929	0.20335537	5.2195187	0.59077197	5.391602	0	0	1.1407374	1.2614437	241.29131	284.19815	275.25	358.5	739.125	662.5	513.25	344	286	155.25	125.375	50.625	53.125	17.875	17.75	3.875	1.125	0.625	0	0	453.75	483.5	145.625	129.875	28.625	14.875	7.75	3.875	1.375	0.625	0.125	0	0	0	116.072	136.14999	74	117	5	11	30	46
Fumaric acid	4-methylbenzoic acid	No	OP	O=C(O)/C=C/C(=O)O	O=C(O)c1ccc(C)cc1	0.055036351	2.7964301	-42649.785	-40948.895	-143274.58	-179797.78	-166.25302	-75.838829	-11.66523	-9.8258801	11.66523	9.8258801	-1.1843801	-0.46404999	12.915172	21.018345	274.78268	320.60037	274.78268	320.60037	0	1	0	1	2	0	2	0	4	2	0	6	12	18	4	2	8	4	8	10	2	7	19.01955	25.058651	1.5849625	1.3921472	4	8	0	0	0	4	8	0	0	0	4	2	0	0	0	3.01139	2.3101141	-2.0091348	-2.27864	-0.60566598	-0.60994148	0.57764304	0.6534192	2.1177361	2.2438807	-2.1234715	-2.1616442	-0.56604773	-0.51458442	0.561396	0.71033216	2.0407834	2.3764119	-1.7405318	-1.9878585	-0.40947881	-0.42967278	0.71113151	0.79046726	2.382458	2.5476093	6.2888279	9.7036562	2	1	0.2857143	0.1	0	6	11	18	3	1	7	10	1	2	2	1	0.2857143	0.1	8	11	0	0	6.5689139	7.5604777	3.8656244	5.6648631	2.1547005	4.809401	2.5689142	5.5604777	3.6258976	4.6983771	1.7661455	2.9990981	0.91068363	2.5713673	1.3164966	3.5436769	0	0	0	0	1.2633687	0.99926603	0.9277361	0.72640705	5	6	-30.074915	7.6625547	5.8889399	4.0178943	-54.848225	-11.703471	-52.092785	-5.8218293	4.07E-14	4.68E-14	0	0	1.11E+10	1.30E+10	-2.6443949	-2.8278949	1.11E+10	1.30E+10	-15.33504	-9.5515213	1.4133197	2.993613	18.95606	11.088458	14.715611	6.4728765	2.7554424	5.8816419	-0.69823492	-0.76092237	-0.49323711	-0.42253673	0.14313577	0.10562832	1.6859769	2.061069	-0.87643945	-0.8541218	-0.45795456	-0.30489099	0.10976067	0.17916173	1.6225802	2.1751938	-0.40565348	-0.47876453	-0.25004312	-0.22336918	0.24794392	0.21619597	1.9330758	2.349946	0	0.014920024	4.4198661	2.2947257	7.8035707	4.9204535	2.0023739	2.0932884	-0.62778115	1.5752028	-0.20034125	1.8361248	-0.27674231	-1.8569556	0	0	3.0383604	4.2130013	2.6062317	3.881639	-1.9896269	-0.99534994	3.8796387	4.6694822	14	14	1.0594369	1.030057	7.0078869	3.2019267	8	8.1000004	3.9375	3.4082839	7.1999998	2.2857144	5.4933701	5.5951948	2.5346303	2.2441437	4.3750858	1.4463648	1.7404579	1.2556422	4	2	2	1	0	0	-0.056000002	1.881	-0.088040002	-1.8282	0.32994092	2.3255525	-42828.902	-41064.078	-142883.44	-178928.86	-164.20073	-73.524628	-11.27348	-9.7383804	11.27348	9.7383804	-0.98351997	-0.59603	2.4818311	3.902669	0	0.13791189	0.17459813	0.86208808	0.8294971	1	6	0	1	2	1	0	0	1.1760144	0.89049762	-1.1760144	-0.89049762	0.24165575	0.32704854	0.27884647	0.36776012	24.509808	15.004698	8.5307722	17.061544	0	0	0	0	20.648346	10.324173	29.416998	14.708499	0	0	0	43.257484	0	26.718348	0	0	0	0	0	27.133842	13.566921	15.535081	7.7675405	0.26269624	0.68757242	0.33924845	0.6152603	0.33924845	0.14375429	0.73730373	0.31242761	0.66075152	0.3847397	0.39805529	0.16867331	33.040581	102.04208	42.668922	91.310295	42.668922	21.334461	92.734268	46.367134	83.105927	57.098915	50.065342	25.032671	0.40000001	0.5	0.66666669	1	0.004582576	2.6035209	-39450.703	-38255.641	-139651.06	-175803.05	-164.87354	-75.754318	-11.52284	-9.8654499	11.52284	9.8654499	-1.14289	-0.52181	609.83728	773.37054	84.103813	134.75313	525.73346	640.19769	609.83728	771.79022	474.52957	252.89268	135.30771	518.8974	0	1.5804119	125.77485	148.40921	125.77485	148.40921	3	3	0	0	2.2921512	2.3833344	0	1	0	0	-0.28819999	1.69322	0	0	15.490929	7.7454643	47.724434	0	50.770454	25.385227	0	30.233366	0	0	0	0	35.286369	70.572739	0	0	0	33.326015	2.44116	3.8138299	47.724434	23.862217	0	0	50.770454	25.385227	0	6.37115	0	0	35.286369	70.572739	15.490929	7.7454643	0	33.326015	2.2773123	2.4158368	0.89625216	1.2841228	0	0.29508856	74.599998	37.299999	0.75787848	0.72192812	3.8073549	4.321928	2.2623148	2.3442218	5.6119804	6.3056221	125.77485	148.40921	125.11316	187.42935	91.875	136.25	124.47218	159.22061	0	0	0	0	31.616989	97.059509	29.416998	14.708499	54.267685	27.133842	0.15241912	5.8408322	0.042823657	0.2500667	3.2886221	2.9188821	2.919759	2.0845656	2.0118423	1.1145234	1.2028234	0.45748779	0.65328866	0.19994889	0.27129084	0.043704011	0.010629786	0.007484135	0	0	229.75	432.375	126.375	246.25	90.125	187.75	71.875	165.625	60.25	146.875	49	107.5	32.125	59.75	16.875	30.25	2.5	0.5	2.1213202	6.5	0.5	6.5192022	10.59481	1	10.440307	0.5	0.5	1.118034	-1.8225201	-2.0467517	-1.8166306	-2.0392938	-1.8103366	-2.0254707	-5.2789936	-5.25459	-5.2685728	-5.2545552	-5.2497702	-5.1517811	1.1791598	1.1657606	285.375	186.75	367.625	220.75	257.375	140.5	117.625	46.625	51.75	16.875	17.625	3.25	1.125	0.875	0	0	0.58945906	0.095872171	0.24695653	0.020377358	0.037306748	1.2561911	0.063281603	1.2327484	0.069497034	1.5230179	0.1757984	1.818468	0.13086522	2.0462432	0.048133202	1.5046934	0.25151354	0.83231711	0.2915777	0.59155208	0.011959844	0.71614516	0.011035565	2.1535623	0.025447119	3.2272201	0.047987916	3.9904416	0.1090145	4.3184867	0.20335537	5.2282104	0.59077197	5.6099572	0	0	1.1407374	1.2577461	241.29131	283.44354	275.25	356.5	739.125	671.125	513.25	351.5	286	154.625	125.375	50.375	53.125	18	17.75	3.375	1.125	0.875	0	0	453.75	484.375	145.625	130.75	28.625	14.125	7.75	3.75	1.375	1.125	0.125	0.125	0	0	116.072	136.14999	74	120	5	11	30	46
Fumaric acid	2-nitrobenzamide	No	OP	O=C(O)/C=C/C(=O)O	O=[N+]([O-])c1c(C(=O)N)cccc1	0.055036351	6.6256027	-42649.785	-54203.668	-143274.58	-251577.67	-166.25302	-6.9549298	-11.66523	-10.74602	11.66523	10.74602	-1.1843801	-1.1318901	12.915172	20.926758	274.78268	322.53464	274.78268	322.53464	0	1	0	1	2	0	2	0	4	1	0	6	12	18	4	1	8	2	8	12	2	7	19.01955	33.142502	1.5849625	1.8412502	4	7	0	0	0	4	6	0	0	2	4	3	0	0	0	3.01139	2.5854459	-2.0091348	-2.1676178	-0.60566598	-0.58470666	0.57764304	0.64413494	2.1177361	2.2776952	-2.1234715	-2.4576108	-0.56604773	-0.50321871	0.561396	0.70968896	2.0407834	2.3234222	-1.7405318	-1.8986244	-0.40947881	-0.43669635	0.71113151	0.78885633	2.382458	2.5275078	6.2888279	8.1132421	2	2	0.2857143	0.16666667	0	6	11	18	3	2	7	12	1	2	2	2	0.2857143	0.16666667	8	10	0	0	6.5689139	9.1378279	3.8656244	6.0587096	2.1547005	3.809401	2.5689142	4.5604777	3.6258976	5.6258979	1.7661455	3.1589048	0.91068363	2.0773504	1.3164966	2.9831634	0	0	0	0	1.2633687	1.1898729	0.9277361	0.86057937	5	5	-30.074915	14.293278	5.8889399	5.4124789	-54.848225	-16.835554	-52.092785	-5.8081474	4.07E-14	0.000129204	0	0	1.11E+10	2.29E+09	-2.6443949	-3.4751968	1.11E+10	2.29E+09	-15.33504	-17.98315	1.4133197	3.9738874	18.95606	12.146917	14.715611	10.71493	2.7554424	11.027407	-0.69823492	-0.8160646	-0.49323711	-0.44559866	0.14313577	0.090237387	1.6859769	2.1032467	-0.87643945	-1.3703469	-0.45795456	-0.27061343	0.10976067	0.16303998	1.6225802	2.1583867	-0.40565348	-0.49122706	-0.25004312	-0.20506467	0.24794392	0.22058716	1.9330758	2.3523178	0	0.044073656	4.4198661	4.7687407	7.8035707	7.1835566	2.0023739	2.3787475	-0.62778115	1.1213793	-0.20034125	1.1213793	-0.27674231	-1.890115	0	0	3.0383604	5.4585238	2.6062317	4.2686186	-1.9896269	0	3.8796387	14	14	14	1.0594369	1	7.0078869	0	8	10.083333	3.9375	4.296875	7.1999998	2.4930749	5.4933701	6.4012899	2.5346303	2.5998101	4.3750858	1.4517874	1.7404579	1.3868449	4	5	2	2	0	0	-0.056000002	0.78200001	-0.088040002	-2.4272299	0.32994092	6.4592452	-42828.902	-54342.645	-142883.44	-249873.31	-164.20073	3.5044701	-11.27348	-10.57882	11.27348	10.57882	-0.98351997	-1.26643	2.4818311	4.1123996	1	0.13791189	0.49915338	0.86208808	0.57900065	1	6	0	1	2	2	0	0	1.1760144	1.308681	-1.1760144	-1.308681	0.24165575	0.21652886	0.27884647	0.27942193	24.509808	12.254904	8.5307722	21.089579	0	2.2085397	0	17.238026	20.648346	0	29.416998	19.649082	0	0	0	12.254904	0	24.509808	0	0	0	0	0	27.133842	47.497971	15.535081	6.6511192	0.26269624	0.54823142	0.33924845	0.5565449	0.33924845	0.33148324	0.73730373	0.45176858	0.66075152	0.44345507	0.39805529	0.12028533	33.040581	89.555756	42.668922	90.913803	42.668922	54.14909	92.734268	73.798172	83.105927	72.440132	50.065342	19.649082	0.40000001	0.40000001	0.66666669	0.66666669	0.004582576	6.2563767	-39450.703	-48984.035	-139651.06	-243008.92	-164.87354	-19.508221	-11.52284	-10.04003	11.52284	10.04003	-1.14289	-1.21279	609.83728	851.1109	84.103813	408.85794	525.73346	474.26108	609.83728	819.10278	474.52957	407.45297	135.30771	407.30618	0	36.351753	125.77485	163.35393	125.77485	163.35393	3	3	0	1	2.2921512	2.2633994	0	1	0	0.083333336	-0.28819999	0.69370002	0	32.897186	15.490929	12.344399	47.724434	0	50.770454	50.935009	0	27.047791	0	0	0	0	35.286369	70.572739	0	0	0	2.7567475	2.44116	4.1614299	47.724434	30.947832	0	0	50.770454	50.935009	0	3.185575	0	35.653934	35.286369	70.572739	15.490929	5.2587838	0	0	2.2773123	1.9847109	0.89625216	1.6159436	0	0.41666481	74.599998	88.910004	0.75787848	0.65002245	3.8073549	4.5849624	2.2623148	2.2819316	5.6119804	6.8899331	125.77485	163.35393	125.11316	193.05133	91.875	139.625	124.47218	166.9099	0	13.566921	0	17.742489	31.616989	76.170105	29.416998	46.880581	54.267685	31.30941	0.15241912	5.0558538	0.042823657	0.123343	3.2886221	2.9921572	2.919759	2.4681861	2.0118423	1.6658821	1.2028234	0.87965935	0.65328866	0.38592207	0.27129084	0.1280261	0.010629786	0.044424273	0	0.010351541	229.75	428.5	126.375	229.875	90.125	165.25	71.875	140	60.25	117.25	49	91.75	32.125	54	16.875	27.625	2.5	1.8708287	2.1213202	0.5	0.5	1.5	10.59481	0.70710677	10.440307	0.5	0.5	0.5	-1.8225201	-2.2940843	-1.8166306	-2.2879503	-1.8103366	-2.2837274	-5.2789936	-6.5603542	-5.2685728	-6.4750438	-5.2497702	-6.4028258	1.1791598	1.168588	285.375	160.875	367.625	221.625	257.375	192.75	117.625	84.375	51.75	29.5	17.625	10.25	1.125	3.75	0	0.875	0.58945906	0.22163388	0.24695653	0.08392857	0.037306748	1.5142655	0.063281603	1.5502462	0.069497034	1.7583662	0.1757984	2.0697594	0.13086522	2.3855202	0.048133202	2.4948964	0.25151354	1.5629469	0.2915777	0.85627556	0.011959844	0.60167998	0.011035565	1.5141116	0.025447119	2.1461599	0.047987916	2.6936998	0.1090145	3.3766644	0.20335537	4.0972476	0.59077197	5.150949	0	4.9618278	1.1407374	1.2784475	241.29131	294.98669	275.25	377.125	739.125	801.875	513.25	509.625	286	278	125.375	108.25	53.125	36.625	17.75	11.75	1.125	3.75	0	0.875	453.75	641	145.625	288	28.625	85.25	7.75	23.875	1.375	7.125	0.125	1.5	0	0	116.072	166.136	74	188	5	16	30	56
Fumaric acid	3-nitrobenzamide	Yes	OP	O=C(O)/C=C/C(=O)O	O=[N+]([O-])c1cc(C(=O)N)ccc1	0.055036351	1.6988782	-42649.785	-54207.766	-143274.58	-243884.5	-166.25302	-11.21342	-11.66523	-10.84908	11.66523	10.84908	-1.1843801	-1.3331	12.915172	20.926758	274.78268	323.77954	274.78268	323.77954	0	1	0	1	2	0	2	0	4	1	0	6	12	18	4	1	8	2	8	12	2	7	19.01955	33.142502	1.5849625	1.8412502	4	7	0	0	0	4	6	0	0	2	4	3	0	0	0	3.01139	2.4419808	-2.0091348	-2.173847	-0.60566598	-0.62150639	0.57764304	0.67570043	2.1177361	2.25317	-2.1234715	-2.4579301	-0.56604773	-0.55475259	0.561396	0.71831417	2.0407834	2.3223822	-1.7405318	-1.8940754	-0.40947881	-0.46047983	0.71113151	0.82815611	2.382458	2.5200059	6.2888279	8.1132421	2	2	0.2857143	0.16666667	0	6	11	18	3	2	7	12	1	2	2	2	0.2857143	0.16666667	8	10	0	0	6.5689139	9.1378279	3.8656244	6.0587096	2.1547005	3.809401	2.5689142	4.5604777	3.6258976	5.6090608	1.7661455	3.1529217	0.91068363	2.0713673	1.3164966	2.9663265	0	0	0	0	1.2633687	1.1782695	0.9277361	0.86057937	5	6	-30.074915	24.679375	5.8889399	5.3885832	-54.848225	-0.70969123	-52.092785	8.9730453	4.07E-14	4.72E-14	0	0	1.11E+10	2.36E+12	-2.6443949	-2.6661816	1.11E+10	2.36E+12	-15.33504	-14.872872	1.4133197	3.9061027	18.95606	7.9298868	14.715611	6.411644	2.7554424	9.6827364	-0.69823492	-0.81673664	-0.49323711	-0.45229775	0.14313577	0.10782415	1.6859769	2.0880406	-0.87643945	-1.3703321	-0.45795456	-0.30003044	0.10976067	0.17246847	1.6225802	2.1528516	-0.40565348	-0.49124217	-0.25004312	-0.21768905	0.24794392	0.22797954	1.9330758	2.3436308	0	0	4.4198661	4.8324347	7.8035707	7.4588933	2.0023739	2.7959349	-0.62778115	1.0204688	-0.20034125	1.0204688	-0.27674231	-1.8200525	0	0	3.0383604	5.452817	2.6062317	4.2678523	-1.9896269	0	3.8796387	14	14	14	1.0594369	1	7.0078869	0	8	10.083333	3.9375	4.296875	7.1999998	2.7777777	5.4933701	6.4012899	2.5346303	2.5998101	4.3750858	1.6175778	1.7404579	1.3868449	4	5	2	2	0	0	-0.056000002	0.82099998	-0.088040002	-2.4272299	0.32994092	4.3118911	-42828.902	-54342.438	-142883.44	-242604.73	-164.20073	3.4693201	-11.27348	-10.63514	11.27348	10.63514	-0.98351997	-1.46163	2.4818311	4.1086617	1	0.13791189	0.24669982	0.86208808	0.75330019	1	6	0	1	2	2	0	0	1.1760144	1.2539902	-1.1760144	-1.2539902	0.24165575	0.21679081	0.27884647	0.2917538	24.509808	26.718348	8.5307722	21.089579	0	0	0	17.238026	20.648346	12.949531	29.416998	6.6995511	0	0	0	12.254904	0	12.254904	0	0	0	0	0	27.133842	47.497971	15.535081	6.6511192	0.26269624	0.54823142	0.33924845	0.48152435	0.33924845	0.33148324	0.73730373	0.45176858	0.66075152	0.51847565	0.39805529	0.12028533	33.040581	89.555756	42.668922	78.658897	42.668922	54.14909	92.734268	73.798172	83.105927	84.69503	50.065342	19.649082	0.40000001	0.5	0.66666669	1	0.004582576	1.7068863	-39450.703	-48986.438	-139651.06	-236079.95	-164.87354	-22.33033	-11.52284	-10.13313	11.52284	10.13313	-1.14289	-1.4018	609.83728	1092.3618	84.103813	269.48547	525.73346	822.8764	609.83728	1092.3618	474.52957	646.61633	135.30771	445.74557	0	0	125.77485	163.35393	125.77485	163.35393	3	3	0	1	2.2921512	2.5641971	0	1	0	0.83333331	-0.28819999	0.69370002	0	32.897186	15.490929	12.344399	47.724434	0	50.770454	50.935009	0	27.047791	0	0	0	0	35.286369	70.572739	0	0	0	2.7567475	2.44116	4.1614299	47.724434	30.947832	0	0	50.770454	50.935009	0	3.185575	0	35.653934	35.286369	70.572739	15.490929	5.2587838	0	0	2.2773123	2.1412246	0.89625216	1.5986793	0	0	74.599998	88.910004	0.75787848	0.65002245	3.8073549	4.5849624	2.2623148	2.4735358	5.6119804	6.8644905	125.77485	163.35393	125.11316	193.05133	91.875	141	124.47218	166.01479	0	13.566921	0	17.742489	31.616989	76.170105	29.416998	46.880581	54.267685	31.30941	0.15241912	3.694813	0.042823657	0.1511718	3.2886221	3.0448763	2.919759	2.6669593	2.0118423	1.9885854	1.2028234	0.75326246	0.65328866	0.33807263	0.27129084	0.13816914	0.010629786	0.053839933	0	0.010915558	229.75	475.625	126.375	274.75	90.125	193.25	71.875	153	60.25	122.875	49	99.375	32.125	74.375	16.875	50.125	2.5	0.5	2.1213202	0.5	0.5	0.70710677	10.59481	0.5	10.440307	0.70710677	0.5	0.5	-1.8225201	-2.3575728	-1.8166306	-2.3566287	-1.8103366	-2.3411868	-5.2789936	-6.4468808	-5.2685728	-6.4282165	-5.2497702	-6.37819	1.1791598	1.1805631	285.375	194.25	367.625	262.125	257.375	204.875	117.625	71.375	51.75	27.5	17.625	10.875	1.125	4.125	0	0.875	0.58945906	0.17464425	0.24695653	0.080065362	0.037306748	0.57567871	0.063281603	0.5267629	0.069497034	0.5408482	0.1757984	0.61664093	0.13086522	0.73467475	0.048133202	0.62274456	0.25151354	0.22062442	0.2915777	0.32326806	0.011959844	0.50560689	0.011035565	0.78861183	0.025447119	1.1112779	0.047987916	2.2359369	0.1090145	3.1721296	0.20335537	4.4620953	0.59077197	4.9775376	0	5.9688025	1.1407374	1.2664576	241.29131	298.47034	275.25	378	739.125	851.875	513.25	552.25	286	288	125.375	93.125	53.125	33.75	17.75	12.25	1.125	4.125	0	0.875	453.75	657.625	145.625	290.125	28.625	83.125	7.75	21.75	1.375	6.25	0.125	1.375	0	0	116.072	166.136	74	197	5	15	30	56
Fumaric acid	4-nitrobenzamide	No	OP	O=C(O)/C=C/C(=O)O	O=[N+]([O-])c1ccc(C(=O)N)cc1	0.055036351	4.8000274	-42649.785	-54207.488	-143274.58	-241813.5	-166.25302	-10.93392	-11.66523	-10.79514	11.66523	10.79514	-1.1843801	-1.4876699	12.915172	20.926758	274.78268	324.35437	274.78268	324.35437	0	1	0	1	2	0	2	0	4	1	0	6	12	18	4	1	8	2	8	12	2	7	19.01955	33.142502	1.5849625	1.8412502	4	7	0	0	0	4	6	0	0	2	4	3	0	0	0	3.01139	2.3313606	-2.0091348	-2.1757815	-0.60566598	-0.64740723	0.57764304	0.69959992	2.1177361	2.2460606	-2.1234715	-2.4579799	-0.56604773	-0.56862271	0.561396	0.73025155	2.0407834	2.3220718	-1.7405318	-1.8926876	-0.40947881	-0.48018011	0.71113151	0.85949534	2.382458	2.5178497	6.2888279	8.1132421	2	2	0.2857143	0.16666667	0	6	11	18	3	2	7	12	1	2	2	2	0.2857143	0.16666667	8	10	0	0	6.5689139	9.1378279	3.8656244	6.0587096	2.1547005	3.809401	2.5689142	4.5604777	3.6258976	5.6090608	1.7661455	3.1529217	0.91068363	2.0713673	1.3164966	2.9663265	0	0	0	0	1.2633687	1.1761841	0.9277361	0.86057937	5	7	-30.074915	30.504381	5.8889399	5.3559251	-54.848225	5.5444455	-52.092785	15.26415	4.07E-14	9.53E-15	0	0	1.11E+10	7.41E+09	-2.6443949	-2.7887733	1.11E+10	7.41E+09	-15.33504	-15.445604	1.4133197	3.9600785	18.95606	7.9010439	14.715611	5.9242277	2.7554424	9.7197046	-0.69823492	-0.81670791	-0.49323711	-0.4464919	0.14313577	0.11016829	1.6859769	2.0816998	-0.87643945	-1.37033	-0.45795456	-0.30069253	0.10976067	0.17799145	1.6225802	2.1499765	-0.40565348	-0.49113113	-0.25004312	-0.22696163	0.24794392	0.23406	1.9330758	2.3393211	0	0	4.4198661	4.8434176	7.8035707	7.5103564	2.0023739	2.8808727	-0.62778115	1.0043944	-0.20034125	1.0043944	-0.27674231	-1.8078282	0	0	3.0383604	5.4564285	2.6062317	4.2683372	-1.9896269	0	3.8796387	14	14	14	1.0594369	1	7.0078869	0	8	10.083333	3.9375	4.296875	7.1999998	2.7777777	5.4933701	6.4012899	2.5346303	2.5998101	4.3750858	1.6175778	1.7404579	1.3868449	4	5	2	2	0	0	-0.056000002	0.78399998	-0.088040002	-2.4272299	0.32994092	4.4349551	-42828.902	-54344.547	-142883.44	-240511.95	-164.20073	1.3591599	-11.27348	-10.57996	11.27348	10.57996	-0.98351997	-1.35111	2.4818311	4.1086617	1	0.13791189	0.13974147	0.86208808	0.86025852	1	6	0	1	2	2	0	0	1.1760144	1.2364148	-1.1760144	-1.2364148	0.24165575	0.21931531	0.27884647	0.29590288	24.509808	26.718348	8.5307722	21.089579	0	0	0	17.238026	20.648346	12.949531	29.416998	6.6995511	0	0	0	24.509808	0	0	0	0	0	0	0	27.133842	47.497971	15.535081	6.6511192	0.26269624	0.54823142	0.33924845	0.48152435	0.33924845	0.33148324	0.73730373	0.45176858	0.66075152	0.51847565	0.39805529	0.12028533	33.040581	89.555756	42.668922	78.658897	42.668922	54.14909	92.734268	73.798172	83.105927	84.69503	50.065342	19.649082	0.40000001	0.42857143	0.66666669	0.75	0.004582576	4.4665523	-39450.703	-48985.449	-139651.06	-233897.09	-164.87354	-21.339161	-11.52284	-10.20824	11.52284	10.20824	-1.14289	-1.60325	609.83728	1222.7729	84.103813	170.87209	525.73346	1051.9009	609.83728	1222.7729	474.52957	352.40723	135.30771	870.36572	0	0	125.77485	163.35393	125.77485	163.35393	3	4	0	1	2.2921512	2.7129455	0	1	0	0.083333336	-0.28819999	0.69370002	0	32.897186	15.490929	12.344399	47.724434	0	50.770454	50.935009	0	27.047791	0	0	0	0	35.286369	70.572739	0	0	0	2.7567475	2.44116	4.1614299	47.724434	30.947832	0	0	50.770454	50.935009	0	3.185575	0	35.653934	35.286369	70.572739	15.490929	5.2587838	0	0	2.2773123	2.401618	0.89625216	1.3493451	0	0	74.599998	88.910004	0.75787848	0.65002245	3.8073549	4.5849624	2.2623148	2.6133058	5.6119804	6.8320513	125.77485	163.35393	125.11316	193.05133	91.875	141.25	124.47218	164.69667	0	13.566921	0	17.742489	31.616989	76.170105	29.416998	46.880581	54.267685	31.30941	0.15241912	3.5784836	0.042823657	0.16889441	3.2886221	3.1004405	2.919759	2.827431	2.0118423	2.2697856	1.2028234	0.70395321	0.65328866	0.27885354	0.27129084	0.09179344	0.010629786	0.040896963	0	0.007388825	229.75	465.875	126.375	272.5	90.125	188.875	71.875	143.25	60.25	110.375	49	86.625	32.125	71.375	16.875	52.5	2.5	0.5	2.1213202	0.5	0.5	1	10.59481	0.5	10.440307	0.5	0.5	0.70710677	-1.8225201	-2.3218033	-1.8166306	-2.3133585	-1.8103366	-2.3071356	-5.2789936	-6.5177035	-5.2685728	-6.3663292	-5.2497702	-6.2670679	1.1791598	1.180208	285.375	196.25	367.625	284.5	257.375	231.75	117.625	61.625	51.75	22.25	17.625	7	1.125	2.875	0	0.75	0.58945906	0.1482462	0.24695653	0.05322862	0.037306748	0.46934873	0.063281603	0.40426195	0.069497034	0.34260961	0.1757984	0.26820734	0.13086522	0.24410039	0.048133202	0.33411768	0.25151354	0.30066925	0.2915777	0.34473112	0.011959844	0.38709337	0.011035565	0.38656434	0.025447119	0.47702849	0.047987916	1.8248966	0.1090145	3.3124638	0.20335537	5.7887697	0.59077197	6.4371548	0	6.2822728	1.1407374	1.2640395	241.29131	297.06348	275.25	375.5	739.125	879	513.25	598.375	286	310.875	125.375	80.875	53.125	28	17.75	7.625	1.125	2.875	0	0.75	453.75	682.75	145.625	313.875	28.625	79.125	7.75	19.25	1.375	5.75	0.125	0.625	0	0	116.072	166.136	74	206	5	15	30	56
Fumaric acid	2-hydroxybenzamide	No	OP	O=C(O)/C=C/C(=O)O	O=C(N)c1c(O)cccc1	0.055036351	3.8896804	-42649.785	-42444.27	-143274.58	-186099.22	-166.25302	-62.451	-11.66523	-9.2981997	11.66523	9.2981997	-1.1843801	-0.26249	12.915172	19.691551	274.78268	304.73099	274.78268	304.73099	0	1	0	1	2	0	2	0	4	2	0	6	12	17	4	2	8	4	8	10	2	6	19.01955	28.183899	1.5849625	1.6578765	4	7	0	0	0	4	7	0	0	1	4	2	0	0	0	3.01139	2.4522195	-2.0091348	-2.2027767	-0.60566598	-0.65055907	0.57764304	0.69603491	2.1177361	2.2059813	-2.1234715	-2.4557157	-0.56604773	-0.58408511	0.561396	0.73457515	2.0407834	2.3302615	-1.7405318	-1.8849934	-0.40947881	-0.47917178	0.71113151	0.85186768	2.382458	2.5167747	6.2888279	7.950449	2	1	0.2857143	0.1	0	6	11	17	3	1	7	10	1	2	2	1	0.2857143	0.1	8	10	0	0	6.5689139	7.5604777	3.8656244	5.2422132	2.1547005	3.809401	2.5689142	4.5604777	3.6258976	4.7152143	1.7661455	2.7937562	0.91068363	2.0773504	1.3164966	2.9831634	0	0	0	0	1.2633687	1.0745387	0.9277361	0.77186263	5	5	-30.074915	2.1701744	5.8889399	3.8158994	-54.848225	-18.695351	-52.092785	-14.114732	4.07E-14	-9.68E-08	0	0	1.11E+10	6.13E+11	-2.6443949	-1.8096623	1.11E+10	6.13E+11	-15.33504	-14.03807	1.4133197	4.2734489	18.95606	10.281421	14.715611	8.1955576	2.7554424	4.5806184	-0.69823492	-0.81692779	-0.49323711	-0.45078516	0.14313577	0.11772886	1.6859769	2.0157318	-0.87643945	-1.3703424	-0.45795456	-0.31586617	0.10976067	0.16726157	1.6225802	2.1292465	-0.40565348	-0.43142635	-0.25004312	-0.22720179	0.24794392	0.24721609	1.9330758	2.3062906	0	0.033031844	4.4198661	2.7533557	7.8035707	8.1365528	2.0023739	1.5079808	-0.62778115	0.55775636	-0.20034125	0.54074097	-0.27674231	-1.0849361	0	0	3.0383604	4.4700727	2.6062317	3.7937014	-1.9896269	-0.17911328	3.8796387	7.6611552	14	14	1.0594369	1.6000682	7.0078869	0.11766513	8	8.1000004	3.9375	3.4082839	7.1999998	1.9911112	5.4933701	5.2554688	2.5346303	2.0894046	4.3750858	1.1643749	1.7404579	1.09808	4	3	2	3	0	0	-0.056000002	0.53899997	-0.088040002	-1.27505	0.32994092	3.0096235	-42828.902	-42560.477	-142883.44	-185013.75	-164.20073	-61.48032	-11.27348	-9.22682	11.27348	9.22682	-0.98351997	-0.25106999	2.4818311	3.7460229	0	0.13791189	0.34968573	0.86208808	0.70147949	1	6	0	1	2	1	0	0	1.1760144	1.1908956	-1.1760144	-1.1908956	0.24165575	0.21159612	0.27884647	0.3071546	24.509808	0	8.5307722	27.728603	0	0	0	17.238026	20.648346	10.324173	29.416998	12.949531	0	0	0	24.509808	0	24.509808	0	0	0	0	0	27.133842	13.566921	15.535081	14.418659	0.26269624	0.64708531	0.33924845	0.53017259	0.33924845	0.19267774	0.73730373	0.35291472	0.66075152	0.46982741	0.39805529	0.16023697	33.040581	93.986244	42.668922	77.005196	42.668922	27.98558	92.734268	51.259285	83.105927	68.240334	50.065342	23.273705	0.40000001	0.40000001	0.66666669	0.66666669	0.004582576	3.7320609	-39450.703	-38898.391	-139651.06	-181160.22	-164.87354	-60.322788	-11.52284	-9.3098297	11.52284	9.3098297	-1.14289	-0.30709001	609.83728	631.0509	84.103813	215.16501	525.73346	431.62714	609.83728	615.30969	474.52957	245.57936	135.30771	367.08542	0	18.386112	125.77485	145.24553	125.77485	145.24553	3	3	0	0	2.2921512	2.1451285	0	1	0	0.80000001	-0.28819999	0.49110001	0	58.282413	15.490929	5.2587838	47.724434	0	50.770454	0	0	27.047791	0	0	0	0	35.286369	70.572739	0	0	0	5.2434282	2.44116	3.6624701	47.724434	23.862217	0	25.385227	50.770454	0	0	8.4290028	0	32.897186	35.286369	70.572739	15.490929	5.2587838	0	0	2.2773123	2.0326231	0.89625216	1.4519049	0	0.36942244	74.599998	63.32	0.75787848	0.72192812	3.8073549	4.321928	2.2623148	2.1508632	5.6119804	6.3392239	125.77485	145.24553	125.11316	177.67151	91.875	127.625	124.47218	151.4581	0	13.566921	0	17.742489	31.616989	73.901039	29.416998	12.949531	54.267685	44.876331	0.15241912	4.5806756	0.042823657	0.12456848	3.2886221	3.0559583	2.919759	2.4315512	2.0118423	1.4358132	1.2028234	0.78242755	0.65328866	0.39143828	0.27129084	0.14135075	0.010629786	0.045144577	0	0.010051499	229.75	376.75	126.375	211.125	90.125	154	71.875	135.75	60.25	117.625	49	95.25	32.125	53.125	16.875	23.5	2.5	0.5	2.1213202	0.5	0.5	0.70710677	10.59481	0.5	10.440307	0.70710677	0.5	0.5	-1.8225201	-2.2211437	-1.8166306	-2.2143619	-1.8103366	-2.207124	-5.2789936	-6.5745268	-5.2685728	-6.5252652	-5.2497702	-6.4645014	1.1791598	1.1542665	285.375	170.375	367.625	202	257.375	137.5	117.625	64.75	51.75	27.875	17.625	9.75	1.125	3.375	0	0.875	0.58945906	0.22808442	0.24695653	0.080110498	0.037306748	1.462903	0.063281603	1.3723232	0.069497034	1.568203	0.1757984	1.8491687	0.13086522	2.0280559	0.048133202	1.9423763	0.25151354	1.0128306	0.2915777	0.58150959	0.011959844	0.67278636	0.011035565	1.6649978	0.025447119	2.3938844	0.047987916	2.7805481	0.1090145	3.0448198	0.20335537	3.8510437	0.59077197	5.2324581	0	5.078651	1.1407374	1.2449766	241.29131	269.58337	275.25	335.625	739.125	728.75	513.25	437.5	286	221.375	125.375	91	53.125	35.125	17.75	10.875	1.125	3.375	0	0.875	453.75	558.375	145.625	235.5	28.625	83.875	7.75	26.25	1.375	7.25	0.125	1.125	0	0	116.072	137.138	74	114	5	12	30	46
Fumaric acid	4-hydroxybenzamide	Yes	OP	O=C(O)/C=C/C(=O)O	O=C(N)c1ccc(O)cc1	0.055036351	2.4667902	-42649.785	-42442.207	-143274.58	-181896.86	-166.25302	-60.39048	-11.66523	-9.4400101	11.66523	9.4400101	-1.1843801	-0.2448	12.915172	19.691551	274.78268	304.56046	274.78268	304.56046	0	1	0	1	2	0	2	0	4	2	0	6	12	17	4	2	8	4	8	10	2	6	19.01955	28.183899	1.5849625	1.6578765	4	7	0	0	0	4	7	0	0	1	4	2	0	0	0	3.01139	2.3101141	-2.0091348	-2.201519	-0.60566598	-0.66262192	0.57764304	0.69965345	2.1177361	2.1946325	-2.1234715	-2.4577262	-0.56604773	-0.59936774	0.561396	0.76334256	2.0407834	2.3288004	-1.7405318	-1.8815364	-0.40947881	-0.48963791	0.71113151	0.8535735	2.382458	2.5106704	6.2888279	7.950449	2	1	0.2857143	0.1	0	6	11	17	3	1	7	10	1	2	2	1	0.2857143	0.1	8	10	0	0	6.5689139	7.5604777	3.8656244	5.2422132	2.1547005	3.809401	2.5689142	4.5604777	3.6258976	4.6983771	1.7661455	2.7877734	0.91068363	2.0713673	1.3164966	2.9663265	0	0	0	0	1.2633687	1.0651495	0.9277361	0.77186263	5	6	-30.074915	1.1548611	5.8889399	3.8026736	-54.848225	-19.90638	-52.092785	-14.8869	4.07E-14	-9.10E-15	0	0	1.11E+10	4.59E+09	-2.6443949	-1.9877877	1.11E+10	4.59E+09	-15.33504	-16.98628	1.4133197	4.3589072	18.95606	6.0690908	14.715611	7.8801799	2.7554424	5.0194798	-0.69823492	-0.81690359	-0.49323711	-0.46728563	0.14313577	0.1303679	1.6859769	2.0074322	-0.87643945	-1.3703295	-0.45795456	-0.33330122	0.10976067	0.16353467	1.6225802	2.1231315	-0.40565348	-0.4320704	-0.25004312	-0.23780872	0.24794392	0.26457673	1.9330758	2.3000646	0	0	4.4198661	2.8099585	7.8035707	8.1847572	2.0023739	1.7553785	-0.62778115	0.51300567	-0.20034125	0.50539142	-0.27674231	-1.0513862	0	0	3.0383604	4.4669895	2.6062317	3.7932873	-1.9896269	-0.074717127	3.8796387	8.0928545	14	14	1.0594369	1.3043088	7.0078869	0.046295639	8	8.1000004	3.9375	3.4082839	7.1999998	2.2857144	5.4933701	5.2554688	2.5346303	2.0894046	4.3750858	1.336655	1.7404579	1.09808	4	3	2	3	0	0	-0.056000002	0.54100001	-0.088040002	-1.27505	0.32994092	2.6091383	-42828.902	-42557.301	-142883.44	-181207.13	-164.20073	-58.82032	-11.27348	-9.2710896	11.27348	9.2710896	-0.98351997	-0.41249999	2.4818311	3.7422845	0	0.13791189	0.17250219	0.86208808	0.82749778	1	6	0	1	2	1	0	0	1.1760144	1.1499745	-1.1760144	-1.1499745	0.24165575	0.21696487	0.27884647	0.31814507	24.509808	2.2085397	8.5307722	25.520063	0	0	0	17.238026	20.648346	23.273705	29.416998	0	0	0	0	49.019615	0	0	0	0	0	0	0	27.133842	13.566921	15.535081	14.418659	0.26269624	0.64708531	0.33924845	0.53017259	0.33924845	0.19267774	0.73730373	0.35291472	0.66075152	0.46982741	0.39805529	0.16023697	33.040581	93.986244	42.668922	77.005196	42.668922	27.98558	92.734268	51.259285	83.105927	68.240334	50.065342	23.273705	0.40000001	0.5	0.66666669	1	0.004582576	2.6525288	-39450.703	-38897.949	-139651.06	-176888.45	-164.87354	-59.891529	-11.52284	-9.4503202	11.52284	9.4503202	-1.14289	-0.33405	609.83728	771.78412	84.103813	133.13446	525.73346	638.64972	609.83728	771.78412	474.52957	232.62904	135.30771	539.15509	0	0	125.77485	145.24553	125.77485	145.24553	3	3	0	0	2.2921512	2.3722968	0	1	0	0.80000001	-0.28819999	0.49110001	0	58.282413	15.490929	5.2587838	47.724434	0	50.770454	0	0	27.047791	0	0	0	0	35.286369	70.572739	0	0	0	5.2434282	2.44116	3.6624701	47.724434	23.862217	0	25.385227	50.770454	0	0	8.4290028	0	32.897186	35.286369	70.572739	15.490929	5.2587838	0	0	2.2773123	2.2811782	0.89625216	1.3244445	0	0	74.599998	63.32	0.75787848	0.72192812	3.8073549	4.321928	2.2623148	2.3442218	5.6119804	6.3056221	125.77485	145.24553	125.11316	177.67151	91.875	128.75	124.47218	151.72018	0	13.566921	0	17.742489	31.616989	73.901039	29.416998	12.949531	54.267685	44.876331	0.15241912	3.1693769	0.042823657	0.14660178	3.2886221	3.1302712	2.919759	2.7731299	2.0118423	1.6676271	1.2028234	0.70472854	0.65328866	0.31393161	0.27129084	0.10489894	0.010629786	0.042204056	0	0.005407197	229.75	385.875	126.375	224.75	90.125	160.625	71.875	130.75	60.25	107.25	49	88.375	32.125	63.875	16.875	36.25	2.5	2.0615528	2.1213202	2.236068	0.5	0.5	10.59481	0.5	10.440307	0.5	0.5	0.70710677	-1.8225201	-2.0701549	-1.8166306	-2.0639992	-1.8103366	-2.0584099	-5.2789936	-6.2391572	-5.2685728	-6.1932583	-5.2497702	-6.0607018	1.1791598	1.1636132	285.375	182.5	367.625	226.5	257.375	145.75	117.625	52	51.75	23.625	17.625	8.5	1.125	3.375	0	0.625	0.58945906	0.18832685	0.24695653	0.070745699	0.037306748	0.4272157	0.063281603	0.44155416	0.069497034	0.49758145	0.1757984	0.53041881	0.13086522	0.52117985	0.048133202	0.46271065	0.25151354	0.278988	0.2915777	0.59329468	0.011959844	0.40512177	0.011035565	0.67505395	0.025447119	1.2627724	0.047987916	1.8525373	0.1090145	2.6920204	0.20335537	4.7330136	0.59077197	5.6137309	0	5.6866541	1.1407374	1.2339022	241.29131	271.29379	275.25	334.75	739.125	765.875	513.25	486.625	286	226.375	125.375	75	53.125	30.25	17.75	9.25	1.125	3.375	0	0.625	453.75	583.375	145.625	260.125	28.625	80.625	7.75	23	1.375	6.625	0.125	0.75	0	0	116.072	137.138	74	120	5	11	30	46
Fumaric acid	3-fluorobenzamide	Yes	OP	O=C(O)/C=C/C(=O)O	Fc1cc(C(=O)N)ccc1	0.055036351	4.4164662	-42649.785	-45919.102	-143274.58	-185219.08	-166.25302	-60.394169	-11.66523	-9.8544302	11.66523	9.8544302	-1.1843801	-0.41973001	12.915172	18.779758	274.78268	302.57086	274.78268	302.57086	0	1	0	1	2	0	2	0	4	1	0	6	12	16	4	1	8	2	8	10	2	7	19.01955	28.838741	1.5849625	1.8024213	4	7	0	0	1	4	6	0	0	1	4	1	0	0	0	3.01139	2.3725212	-2.0091348	-2.1795719	-0.60566598	-0.68838459	0.57764304	0.68023324	2.1177361	2.1964631	-2.1234715	-2.4584787	-0.56604773	-0.51509184	0.561396	0.77546245	2.0407834	2.2551029	-1.7405318	-1.8710064	-0.40947881	-0.49955964	0.71113151	0.85429859	2.382458	2.4999037	6.2888279	8.0602417	2	1	0.2857143	0.1	0	6	11	16	3	1	7	10	1	2	2	1	0.2857143	0.1	8	9	0	0	6.5689139	7.5604777	3.8656244	5.1729641	2.1547005	3.809401	2.5689142	4.5604777	3.6258976	4.6983771	1.7661455	2.7531488	0.91068363	2.0713673	1.3164966	2.9663265	0	0	0	0	1.2633687	1.1108104	0.9277361	0.80752075	5	5	-30.074915	1.4656918	5.8889399	3.8225718	-54.848225	-17.946651	-52.092785	-13.723841	4.07E-14	0.000605328	0	0	1.11E+10	1.47E+10	-2.6443949	-1.1501082	1.11E+10	1.47E+10	-15.33504	-11.24796	1.4133197	3.8103621	18.95606	4.6808038	14.715611	7.5559936	2.7554424	4.2228112	-0.69823492	-0.81678796	-0.49323711	-0.44621044	0.14313577	0.073166974	1.6859769	1.9877093	-0.87643945	-1.3703325	-0.45795456	-0.25552505	0.10976067	0.21281806	1.6225802	2.0563865	-0.40565348	-0.42886415	-0.25004312	-0.21586189	0.24794392	0.19327648	1.9330758	2.2691174	0	0.013010414	4.4198661	2.3481956	7.8035707	6.7825165	2.0023739	2.1605244	-0.62778115	1.0793904	-0.20034125	1.0793904	-0.27674231	-1.4772167	0	0	3.0383604	4.4066896	2.6062317	3.6452587	-1.9896269	0	3.8796387	14	14	14	1.0594369	1	7.0078869	0	8	8.1000004	3.9375	3.4082839	7.1999998	2.2857144	5.4933701	5.1411953	2.5346303	2.0375628	4.3750858	1.3000227	1.7404579	1.0475509	4	2	2	2	0	0	-0.056000002	1.039	-0.088040002	-1.93198	0.32994092	3.6127582	-42828.902	-45854.246	-142883.44	-184585.7	-164.20073	-60.72636	-11.27348	-9.78195	11.27348	9.78195	-0.98351997	-0.53845	2.4818311	3.6606224	0	0.13791189	0.25841072	0.86208808	0.75827903	1	6	0	1	2	1	0	0	1.1760144	0.98730266	-1.1760144	-0.98730266	0.24165575	0.25279963	0.27884647	0.37056294	24.509808	2.2085397	8.5307722	17.061544	0	9.0208454	0	17.238026	20.648346	12.949531	29.416998	0	0	0	0	36.764713	0	12.254904	0	0	0	0	11.908636	27.133842	13.566921	15.535081	6.6511192	0.26269624	0.67716181	0.33924845	0.58117402	0.33924845	0.23009294	0.73730373	0.32283816	0.66075152	0.41882598	0.39805529	0.092745222	33.040581	94.548569	42.668922	81.146294	42.668922	32.126675	92.734268	45.076206	83.105927	58.478485	50.065342	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	0.004582576	4.1265817	-39450.703	-41918.426	-139651.06	-178435.5	-164.87354	-57.612	-11.52284	-9.90271	11.52284	9.90271	-1.14289	-0.47849	609.83728	742.46002	84.103813	190.27182	525.73346	558.33264	609.83728	736.31555	474.52957	334.21799	135.30771	397.04257	0	11.199457	125.77485	139.62477	125.77485	139.62477	3	3	0	0	2.2921512	2.3100836	0	1	0	0.1	-0.28819999	0.92460001	0	32.897186	15.490929	5.2587838	47.724434	9.1210184	50.770454	0	0	27.047791	0	0	0	0	35.286369	70.572739	0	0	0	14.960114	2.44116	3.4917901	47.724434	23.862217	0	14.960114	50.770454	9.1210184	0	3.185575	0	32.897186	35.286369	70.572739	15.490929	5.2587838	0	0	2.2773123	2.0998321	0.89625216	1.3622534	0	0.23951356	74.599998	43.09	0.75787848	0.72192812	3.8073549	4.321928	2.2623148	2.2245147	5.6119804	6.3255587	125.77485	139.62477	125.11316	172.29155	91.875	125.25	124.47218	149.68489	0	13.566921	0	17.742489	31.616989	86.372002	29.416998	12.949531	54.267685	31.30941	0.15241912	4.9249148	0.042823657	0.14684255	3.2886221	3.0816863	2.919759	2.5808988	2.0118423	1.7375124	1.2028234	0.71154869	0.65328866	0.27687454	0.27129084	0.11850154	0.010629786	0.04018487	0	0.00894129	229.75	349.125	126.375	195.875	90.125	139.125	71.875	116.375	60.25	95.625	49	76.125	32.125	45.625	16.875	25.625	2.5	0.5	2.1213202	0.5	0.5	0.70710677	10.59481	0.5	10.440307	0.70710677	0.5	0.5	-1.8225201	-2.1330264	-1.8166306	-2.1328228	-1.8103366	-2.1126509	-5.2789936	-6.7033072	-5.2685728	-6.5436726	-5.2497702	-6.3851299	1.1791598	1.1535875	285.375	182.5	367.625	240.875	257.375	171.875	117.625	54	51.75	19.375	17.625	8.5	1.125	3.125	0	0.75	0.58945906	0.1868823	0.24695653	0.081632651	0.037306748	1.1817287	0.063281603	1.1879597	0.069497034	1.3527604	0.1757984	1.6029252	0.13086522	1.7755625	0.048133202	1.6766498	0.25151354	1.1896778	0.2915777	1.0805539	0.011959844	0.77492368	0.011035565	1.2737231	0.025447119	1.7210966	0.047987916	2.9694695	0.1090145	4.2259054	0.20335537	4.9202313	0.59077197	5.6075969	0	5.4369473	1.1407374	1.2415198	241.29131	267.61554	275.25	332.25	739.125	726.875	513.25	466	286	238.875	125.375	75.375	53.125	26	17.75	9.5	1.125	3.125	0	0.75	453.75	544.375	145.625	225.125	28.625	67	7.75	21.375	1.375	6.625	0.125	1	0	0	116.072	139.129	74	117	5	11	30	46
Fumaric acid	4-fluorobenzamide	Yes	OP	O=C(O)/C=C/C(=O)O	Fc1ccc(C(=O)N)cc1	0.055036351	3.203939	-42649.785	-45919.805	-143274.58	-184524.64	-166.25302	-61.094421	-11.66523	-9.86199	11.66523	9.86199	-1.1843801	-0.46634001	12.915172	18.779758	274.78268	303.58441	274.78268	303.58441	0	1	0	1	2	0	2	0	4	1	0	6	12	16	4	1	8	2	8	10	2	7	19.01955	28.838741	1.5849625	1.8024213	4	7	0	0	1	4	6	0	0	1	4	1	0	0	0	3.01139	2.3101141	-2.0091348	-2.1809549	-0.60566598	-0.64028955	0.57764304	0.70537823	2.1177361	2.1939373	-2.1234715	-2.4582746	-0.56604773	-0.53807992	0.561396	0.80591482	2.0407834	2.2552028	-1.7405318	-1.870954	-0.40947881	-0.49986199	0.71113151	0.85431087	2.382458	2.4999866	6.2888279	8.0602417	2	1	0.2857143	0.1	0	6	11	16	3	1	7	10	1	2	2	1	0.2857143	0.1	8	9	0	0	6.5689139	7.5604777	3.8656244	5.1729641	2.1547005	3.809401	2.5689142	4.5604777	3.6258976	4.6983771	1.7661455	2.7531488	0.91068363	2.0713673	1.3164966	2.9663265	0	0	0	0	1.2633687	1.118625	0.9277361	0.80752075	5	6	-30.074915	7.1345716	5.8889399	3.7964928	-54.848225	-12.210882	-52.092785	-7.9921207	4.07E-14	0.000320187	0	0	1.11E+10	1.98E+09	-2.6443949	-1.1568439	1.11E+10	1.98E+09	-15.33504	-11.132439	1.4133197	3.8902905	18.95606	4.6158848	14.715611	7.439589	2.7554424	4.2187614	-0.69823492	-0.81678236	-0.49323711	-0.42274049	0.14313577	0.083852582	1.6859769	1.9866716	-0.87643945	-1.370327	-0.45795456	-0.26386139	0.10976067	0.19742072	1.6225802	2.0564928	-0.40565348	-0.42888248	-0.25004312	-0.21605732	0.24794392	0.19305076	1.9330758	2.2691667	0	0.012737607	4.4198661	2.3620028	7.8035707	6.818965	2.0023739	2.2499313	-0.62778115	1.068455	-0.20034125	1.068455	-0.27674231	-1.4678738	0	0	3.0383604	4.4143071	2.6062317	3.6462815	-1.9896269	0	3.8796387	14	14	14	1.0594369	1	7.0078869	0	8	8.1000004	3.9375	3.4082839	7.1999998	2.2857144	5.4933701	5.1411953	2.5346303	2.0375628	4.3750858	1.3000227	1.7404579	1.0475509	4	2	2	2	0	0	-0.056000002	1.002	-0.088040002	-1.93198	0.32994092	2.9925811	-42828.902	-45854.699	-142883.44	-183894.05	-164.20073	-61.112549	-11.27348	-9.8385401	11.27348	9.8385401	-0.98351997	-0.58873999	2.4818311	3.6606224	0	0.13791189	0.16856758	0.86208808	0.84480917	1	6	0	1	2	1	0	0	1.1760144	0.98409289	-1.1760144	-0.98409289	0.24165575	0.25353727	0.27884647	0.37177253	24.509808	2.2085397	8.5307722	17.061544	0	9.0208454	0	17.238026	20.648346	12.949531	29.416998	0	0	0	0	49.019615	0	0	0	0	0	0	11.908636	27.133842	13.566921	15.535081	6.6511192	0.26269624	0.67716181	0.33924845	0.58117402	0.33924845	0.23009294	0.73730373	0.32283816	0.66075152	0.41882598	0.39805529	0.092745222	33.040581	94.548569	42.668922	81.146294	42.668922	32.126675	92.734268	45.076206	83.105927	58.478485	50.065342	12.949531	0.40000001	0.5	0.66666669	1	0.004582576	3.1406932	-39450.703	-41918.805	-139651.06	-177800.31	-164.87354	-57.989578	-11.52284	-9.8834496	11.52284	9.8834496	-1.14289	-0.49904999	609.83728	792.63965	84.103813	132.72563	525.73346	665.1803	609.83728	787.37335	474.52957	650.1153	135.30771	111.38602	0	31.1383	125.77485	139.62477	125.77485	139.62477	3	3	0	0	2.2921512	2.3868716	0	1	0	0.80000001	-0.28819999	0.92460001	0	32.897186	15.490929	5.2587838	47.724434	9.1210184	50.770454	0	0	27.047791	0	0	0	0	35.286369	70.572739	0	0	0	14.960114	2.44116	3.4917901	47.724434	23.862217	0	14.960114	50.770454	9.1210184	0	3.185575	0	32.897186	35.286369	70.572739	15.490929	5.2587838	0	0	2.2773123	2.1110718	0.89625216	1.3484192	0	0.23825771	74.599998	43.09	0.75787848	0.72192812	3.8073549	4.321928	2.2623148	2.3442218	5.6119804	6.3056221	125.77485	139.62477	125.11316	172.29155	91.875	124.375	124.47218	149.40187	0	13.566921	0	17.742489	31.616989	86.372002	29.416998	12.949531	54.267685	31.30941	0.15241912	4.568294	0.042823657	0.16484201	3.2886221	3.0992005	2.919759	2.7293446	2.0118423	1.7850584	1.2028234	0.6602568	0.65328866	0.25925651	0.27129084	0.11003666	0.010629786	0.044519778	0	0.010078293	229.75	348.875	126.375	197.5	90.125	142.25	71.875	114	60.25	95.875	49	76.75	32.125	51.75	16.875	27.625	2.5	2.6925824	2.1213202	2.9154758	0.5	0.5	10.59481	0.5	10.440307	0.70710677	0.5	0.5	-1.8225201	-1.9891332	-1.8166306	-1.9867303	-1.8103366	-1.985678	-5.2789936	-6.658145	-5.2685728	-6.6081691	-5.2497702	-6.4288044	1.1791598	1.1579359	285.375	189	367.625	262	257.375	166.5	117.625	46.875	51.75	17	17.625	7.875	1.125	3.375	0	0.75	0.58945906	0.17135325	0.24695653	0.077850878	0.037306748	0.29789823	0.063281603	0.31162587	0.069497034	0.27473885	0.1757984	0.30035618	0.13086522	0.31552923	0.048133202	0.36928648	0.25151354	0.85033143	0.2915777	0.94210261	0.011959844	0.73290032	0.011035565	0.84890312	0.025447119	1.2187068	0.047987916	3.1337507	0.1090145	4.5908208	0.20335537	5.2666216	0.59077197	5.7461066	0	5.5868449	1.1407374	1.2334358	241.29131	267.13998	275.25	329.5	739.125	735	513.25	483.875	286	234	125.375	68.125	53.125	24.375	17.75	8.875	1.125	3.375	0	0.75	453.75	546	145.625	221.875	28.625	67.5	7.75	21.25	1.375	7.375	0.125	1	0	0	116.072	139.129	74	120	5	11	30	46
Fumaric acid	2-aminobenzamide	Yes	OP	O=C(O)/C=C/C(=O)O	O=C(N)c1c(N)cccc1	0.055036351	2.2189722	-42649.785	-40148.902	-143274.58	-183499.97	-166.25302	-20.53467	-11.66523	-8.63622	11.66523	8.63622	-1.1843801	0.053100001	12.915172	20.656343	274.78268	308.10962	274.78268	308.10962	0	1	0	1	2	0	2	0	4	1	0	6	12	18	4	2	8	3	8	10	2	6	19.01955	29.407166	1.5849625	1.6337314	4	7	0	0	0	4	8	0	0	2	4	1	0	0	0	3.01139	2.4522195	-2.0091348	-2.2480648	-0.60566598	-0.58885878	0.57764304	0.64241576	2.1177361	2.2159851	-2.1234715	-2.4759295	-0.56604773	-0.50403792	0.561396	0.71410692	2.0407834	2.3075993	-1.7405318	-1.9053283	-0.40947881	-0.43794417	0.71113151	0.78835034	2.382458	2.5501466	6.2888279	8.3836555	2	1	0.2857143	0.1	0	6	11	18	3	1	7	10	1	2	2	1	0.2857143	0.1	8	11	0	0	6.5689139	7.5604777	3.8656244	5.3723497	2.1547005	3.809401	2.5689142	4.5604777	3.6258976	4.7152143	1.7661455	2.8588247	0.91068363	2.0773504	1.3164966	2.9831634	0	0	0	0	1.2633687	1.0295198	0.9277361	0.7406894	5	5	-30.074915	6.3706112	5.8889399	3.4829121	-54.848225	-16.029202	-52.092785	-11.524814	4.07E-14	-1.05E-05	0	0	1.11E+10	1.60E+10	-2.6443949	-1.43739	1.11E+10	1.60E+10	-15.33504	-15.792413	1.4133197	4.9415522	18.95606	8.9780388	14.715611	9.4709711	2.7554424	4.5043888	-0.69823492	-0.81865031	-0.49323711	-0.39763567	0.14313577	0.088898718	1.6859769	2.0497088	-0.87643945	-1.3712355	-0.45795456	-0.27037066	0.10976067	0.16414806	1.6225802	2.1414514	-0.40565348	-0.42923671	-0.25004312	-0.20552336	0.24794392	0.20823753	1.9330758	2.3566337	0	0.032059215	4.4198661	2.8666456	7.8035707	8.6487761	2.0023739	1.0265099	-0.62778115	0.30501065	-0.20034125	0.30501065	-0.27674231	-1.0237041	0	0	3.0383604	4.5330167	2.6062317	3.9539866	-1.9896269	0	3.8796387	14	14	14	1.0594369	1	7.0078869	0	8	8.1000004	3.9375	3.4082839	7.1999998	1.9911112	5.4933701	4.929759	2.5346303	1.9419332	4.3750858	1.0737507	1.7404579	0.95732629	4	3	2	4	0	0	-0.056000002	0.175	-0.088040002	-1.35788	0.32994092	2.6798637	-42828.902	-40233.883	-142883.44	-182483.59	-164.20073	-14.18499	-11.27348	-9.05373	11.27348	9.05373	-0.98351997	-0.13756	2.4818311	3.8726499	1	0.13791189	0.35404745	0.86208808	0.69511789	1	6	0	1	2	1	0	0	1.1760144	1.147725	-1.1760144	-1.147725	0.24165575	0.21869878	0.27884647	0.31873158	24.509808	6.6995511	8.5307722	19.270084	0	17.238026	0	17.238026	20.648346	0	29.416998	12.949531	0	0	0	24.509808	0	24.509808	0	0	0	0	0	27.133842	13.566921	15.535081	13.302238	0.26269624	0.73326886	0.33924845	0.50835174	0.33924845	0.17998688	0.73730373	0.26673114	0.66075152	0.49164829	0.39805529	0.086744271	33.040581	109.4653	42.668922	75.888779	42.668922	26.86916	92.734268	39.818691	83.105927	73.395218	50.065342	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	0.004582576	2.4189439	-39450.703	-36224.391	-139651.06	-177306	-164.87354	-17.047489	-11.52284	-8.7795601	11.52284	8.7795601	-1.14289	-0.05291	609.83728	637.98816	84.103813	220.45862	525.73346	432.83667	609.83728	622.68097	474.52957	254.52158	135.30771	365.53561	0	17.930964	125.77485	149.284	125.77485	149.284	3	3	0	0	2.2921512	2.1646671	0	1	0	0.80000001	-0.28819999	0.36770001	0	65.794373	15.490929	5.2587838	47.724434	0	50.770454	0	0	27.047791	0	0	0	0	35.286369	70.572739	0	0	0	2.7567475	2.44116	3.9372301	47.724434	23.862217	0	0	50.770454	0	0	3.185575	0	35.653934	35.286369	103.46992	15.490929	5.2587838	0	0	2.2773123	1.984935	0.89625216	1.6106752	0	0.35540438	74.599998	69.110001	0.75787848	0.72192812	3.8073549	4.321928	2.2623148	2.1508632	5.6119804	6.3392239	125.77485	149.284	125.11316	183.82065	91.875	132.25	124.47218	157.31451	0	13.566921	0	35.484978	31.616989	72.142067	29.416998	12.949531	54.267685	49.051899	0.15241912	4.9430699	0.042823657	0.12181619	3.2886221	3.0457585	2.919759	2.4584846	2.0118423	1.4624206	1.2028234	0.74552757	0.65328866	0.40909031	0.27129084	0.16227962	0.010629786	0.046907317	0	0.009688074	229.75	391.75	126.375	223.125	90.125	161.125	71.875	141.75	60.25	121.875	49	99.5	32.125	58.5	16.875	26.625	2.5	1.5	2.1213202	1.8708287	0.5	0.5	10.59481	0.5	10.440307	0.5	0.5	0.70710677	-1.8225201	-2.289876	-1.8166306	-2.2656791	-1.8103366	-2.2632754	-5.2789936	-6.5443988	-5.2685728	-6.4676003	-5.2497702	-6.3844833	1.1791598	1.1543583	285.375	107.75	367.625	119.75	257.375	86.75	117.625	46.625	51.75	26.375	17.625	11.375	1.125	3.375	0	0.75	0.58945906	0.2412723	0.24695653	0.093474425	0.037306748	1.3850446	0.063281603	1.2607645	0.069497034	1.4270899	0.1757984	1.713975	0.13086522	1.9282697	0.048133202	1.8566084	0.25151354	0.81833237	0.2915777	0.40691942	0.011959844	0.70068598	0.011035565	1.6926985	0.025447119	2.4731805	0.047987916	3.0386999	0.1090145	3.532249	0.20335537	4.1434016	0.59077197	5.2007809	0	5.1734214	1.1407374	1.2566659	241.29131	274.73492	275.25	345.25	739.125	744.5	513.25	452.375	286	225.125	125.375	88.25	53.125	38.875	17.75	13.25	1.125	3.375	0	0.75	453.75	636.75	145.625	332.625	28.625	138.375	7.75	41.625	1.375	12.5	0.125	1.875	0	0	116.072	136.15399	74	114	5	12	30	46
Fumaric acid	3-aminobenzamide	Yes	OP	O=C(O)/C=C/C(=O)O	O=C(N)c1cc(N)ccc1	0.055036351	2.9128702	-42649.785	-40146.035	-143274.58	-180242.09	-166.25302	-17.667191	-11.66523	-8.7824402	11.66523	8.7824402	-1.1843801	-0.016759999	12.915172	20.656343	274.78268	309.42484	274.78268	309.42484	0	1	0	1	2	0	2	0	4	1	0	6	12	18	4	2	8	3	8	10	2	6	19.01955	29.407166	1.5849625	1.6337314	4	7	0	0	0	4	8	0	0	2	4	1	0	0	0	3.01139	2.3725212	-2.0091348	-2.2426498	-0.60566598	-0.62760341	0.57764304	0.67294776	2.1177361	2.2047243	-2.1234715	-2.4631865	-0.56604773	-0.55508518	0.561396	0.72158754	2.0407834	2.3067453	-1.7405318	-1.9001088	-0.40947881	-0.46194521	0.71113151	0.82784945	2.382458	2.5379484	6.2888279	8.3836555	2	1	0.2857143	0.1	0	6	11	18	3	1	7	10	1	2	2	1	0.2857143	0.1	8	11	0	0	6.5689139	7.5604777	3.8656244	5.3723497	2.1547005	3.809401	2.5689142	4.5604777	3.6258976	4.6983771	1.7661455	2.8528416	0.91068363	2.0713673	1.3164966	2.9663265	0	0	0	0	1.2633687	1.0246773	0.9277361	0.7406894	5	5	-30.074915	-8.358572	5.8889399	3.4305058	-54.848225	-28.715572	-52.092785	-23.698578	4.07E-14	1.13E-14	0	0	1.11E+10	3.17E+09	-2.6443949	-3.3980589	1.11E+10	3.17E+09	-15.33504	-16.74366	1.4133197	4.786902	18.95606	7.1527019	14.715611	7.1225986	2.7554424	5.0169935	-0.69823492	-0.81848097	-0.49323711	-0.41643015	0.14313577	0.10439644	1.6859769	2.0406981	-0.87643945	-1.3703313	-0.45795456	-0.29977974	0.10976067	0.17295158	1.6225802	2.1367977	-0.40565348	-0.42874932	-0.25004312	-0.21806337	0.24794392	0.22748029	1.9330758	2.3474839	0	0	4.4198661	2.9605122	7.8035707	8.4000216	2.0023739	1.1327678	-0.62778115	0.3272489	-0.20034125	0.3272489	-0.27674231	-1.0333688	0	0	3.0383604	4.5120902	2.6062317	3.9511769	-1.9896269	0	3.8796387	14	14	14	1.0594369	1	7.0078869	0	8	8.1000004	3.9375	3.4082839	7.1999998	2.2857144	5.4933701	4.929759	2.5346303	1.9419332	4.3750858	1.232622	1.7404579	0.95732629	4	3	2	4	0	0	-0.056000002	0.214	-0.088040002	-1.35788	0.32994092	2.9622891	-42828.902	-40231.828	-142883.44	-179540.73	-164.20073	-12.05693	-11.27348	-9.0565796	11.27348	9.0565796	-0.98351997	-0.2687	2.4818311	3.8689115	1	0.13791189	0.2592518	0.86208808	0.74074817	1	6	0	1	2	1	0	0	1.1760144	1.1207165	-1.1760144	-1.1207165	0.24165575	0.22267117	0.27884647	0.32645026	24.509808	8.9080906	8.5307722	17.061544	0	17.238026	0	17.238026	20.648346	12.949531	29.416998	0	0	0	0	36.764713	0	12.254904	0	0	0	0	0	27.133842	13.566921	15.535081	13.302238	0.26269624	0.73326886	0.33924845	0.50835174	0.33924845	0.17998688	0.73730373	0.26673114	0.66075152	0.49164829	0.39805529	0.086744271	33.040581	109.4653	42.668922	75.888779	42.668922	26.86916	92.734268	39.818691	83.105927	73.395218	50.065342	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	0.004582576	3.3761637	-39450.703	-36223.77	-139651.06	-174455.06	-164.87354	-16.428181	-11.52284	-8.8336496	11.52284	8.8336496	-1.14289	-0.29469001	609.83728	726.82916	84.103813	188.43179	525.73346	538.3974	609.83728	726.82916	474.52957	201.24573	135.30771	525.58344	0	0	125.77485	149.284	125.77485	149.284	3	3	0	0	2.2921512	2.3104734	0	1	0	0.1	-0.28819999	0.36770001	0	65.794373	15.490929	5.2587838	47.724434	0	50.770454	0	0	27.047791	0	0	0	0	35.286369	70.572739	0	0	0	2.7567475	2.44116	3.9372301	47.724434	23.862217	0	0	50.770454	0	0	3.185575	0	35.653934	35.286369	103.46992	15.490929	5.2587838	0	0	2.2773123	2.2819862	0.89625216	1.4450009	0	0	74.599998	69.110001	0.75787848	0.72192812	3.8073549	4.321928	2.2623148	2.2245147	5.6119804	6.3255587	125.77485	149.284	125.11316	183.82065	91.875	132.875	124.47218	157.33577	0	13.566921	0	35.484978	31.616989	72.142067	29.416998	12.949531	54.267685	49.051899	0.15241912	3.8083701	0.042823657	0.12455545	3.2886221	3.1180155	2.919759	2.6794379	2.0118423	1.6518432	1.2028234	0.74670166	0.65328866	0.36872867	0.27129084	0.1253714	0.010629786	0.040583614	0	0.007031963	229.75	402.75	126.375	235.125	90.125	166	71.875	137	60.25	116	49	97.125	32.125	68	16.875	40	2.5	0.5	2.1213202	6.5192022	0.5	6.5	10.59481	0.5	10.440307	0.5	0.5	1	-1.8225201	-2.130549	-1.8166306	-2.1158719	-1.8103366	-2.086416	-5.2789936	-6.4716015	-5.2685728	-6.3655396	-5.2497702	-6.1932883	1.1791598	1.1638968	285.375	115.25	367.625	127.75	257.375	99.375	117.625	43.375	51.75	21.5	17.625	9.5	1.125	3	0	0.625	0.58945906	0.20557229	0.24695653	0.077554747	0.037306748	0.99976277	0.063281603	0.91752177	0.069497034	0.9850108	0.1757984	1.1728066	0.13086522	1.2709842	0.048133202	1.2141224	0.25151354	0.62740135	0.2915777	0.53619069	0.011959844	0.48903179	0.011035565	1.0544099	0.025447119	1.7602912	0.047987916	2.3844273	0.1090145	2.8466473	0.20335537	4.1100221	0.59077197	5.5357985	0	5.4688854	1.1407374	1.2454638	241.29131	276.60376	275.25	344.5	739.125	790.75	513.25	490.75	286	237.75	125.375	86.875	53.125	34.125	17.75	10.625	1.125	3	0	0.625	453.75	675.5	145.625	363	28.625	138.375	7.75	43.5	1.375	12.625	0.125	1.125	0	0	116.072	136.15399	74	117	5	11	30	46
Fumaric acid	4-aminobenzamide	Yes	OP	O=C(O)/C=C/C(=O)O	O=C(N)c1ccc(N)cc1	0.055036351	4.4805217	-42649.785	-40146.586	-143274.58	-179483.05	-166.25302	-10.32704	-11.66523	-8.7868795	11.66523	8.7868795	-1.1843801	-0.032740001	12.915172	20.656343	274.78268	312.63528	274.78268	312.63528	0	1	0	1	2	0	2	0	4	1	0	6	12	18	4	2	8	3	8	10	2	6	19.01955	29.407166	1.5849625	1.6337314	4	7	0	0	0	4	8	0	0	2	4	1	0	0	0	3.01139	2.3101141	-2.0091348	-2.2409937	-0.60566598	-0.65709436	0.57764304	0.6985597	2.1177361	2.2014573	-2.1234715	-2.4608822	-0.56604773	-0.56988186	0.561396	0.73287308	2.0407834	2.3064835	-1.7405318	-1.8985142	-0.40947881	-0.48230898	0.71113151	0.85955071	2.382458	2.5343852	6.2888279	8.3836555	2	1	0.2857143	0.1	0	6	11	18	3	1	7	10	1	2	2	1	0.2857143	0.1	8	11	0	0	6.5689139	7.5604777	3.8656244	5.3723497	2.1547005	3.809401	2.5689142	4.5604777	3.6258976	4.6983771	1.7661455	2.8528416	0.91068363	2.0713673	1.3164966	2.9663265	0	0	0	0	1.2633687	1.0217936	0.9277361	0.7406894	5	6	-30.074915	-5.0843997	5.8889399	3.3151786	-54.848225	-25.536432	-52.092785	-20.521086	4.07E-14	7.51E-14	0	0	1.11E+10	7.04E+09	-2.6443949	-1.4797304	1.11E+10	7.04E+09	-15.33504	-16.780739	1.4133197	4.7982702	18.95606	6.7852702	14.715611	7.3232369	2.7554424	5.0153461	-0.69823492	-0.81820464	-0.49323711	-0.42756274	0.14313577	0.1055593	1.6859769	2.0364206	-0.87643945	-1.3704008	-0.45795456	-0.30048057	0.10976067	0.17859694	1.6225802	2.1343236	-0.40565348	-0.42876142	-0.25004312	-0.22719409	0.24794392	0.23269668	1.9330758	2.3429961	0	0	4.4198661	2.9153798	7.8035707	8.605938	2.0023739	1.2316905	-0.62778115	0.29679665	-0.20034125	0.29679665	-0.27674231	-1.0096807	0	0	3.0383604	4.5291176	2.6062317	3.9534633	-1.9896269	0	3.8796387	14	14	14	1.0594369	1	7.0078869	0	8	8.1000004	3.9375	3.4082839	7.1999998	2.2857144	5.4933701	4.929759	2.5346303	1.9419332	4.3750858	1.232622	1.7404579	0.95732629	4	3	2	4	0	0	-0.056000002	0.177	-0.088040002	-1.35788	0.32994092	2.9372461	-42828.902	-40234.129	-142883.44	-178776.42	-164.20073	-14.45479	-11.27348	-9.0775003	11.27348	9.0775003	-0.98351997	-0.19419999	2.4818311	3.8689115	1	0.13791189	0.17424335	0.86208808	0.82575667	1	6	0	1	2	1	0	0	1.1760144	1.1186724	-1.1760144	-1.1186724	0.24165575	0.22303516	0.27884647	0.32704726	24.509808	8.9080906	8.5307722	17.061544	0	17.238026	0	17.238026	20.648346	12.949531	29.416998	0	0	0	0	49.019615	0	0	0	0	0	0	0	27.133842	13.566921	15.535081	13.302238	0.26269624	0.73326886	0.33924845	0.50835174	0.33924845	0.17998688	0.73730373	0.26673114	0.66075152	0.49164829	0.39805529	0.086744271	33.040581	109.4653	42.668922	75.888779	42.668922	26.86916	92.734268	39.818691	83.105927	73.395218	50.065342	12.949531	0.40000001	0.5	0.66666669	1	0.004582576	4.1594172	-39450.703	-36224.359	-139651.06	-173775.84	-164.87354	-17.015091	-11.52284	-8.8759699	11.52284	8.8759699	-1.14289	-0.28913999	609.83728	770.76691	84.103813	134.30101	525.73346	636.46588	609.83728	770.76691	474.52957	235.88615	135.30771	534.88074	0	0	125.77485	149.284	125.77485	149.284	3	3	0	0	2.2921512	2.3792841	0	1	0	0.80000001	-0.28819999	0.36770001	0	65.794373	15.490929	5.2587838	47.724434	0	50.770454	0	0	27.047791	0	0	0	0	35.286369	70.572739	0	0	0	2.7567475	2.44116	3.9372301	47.724434	23.862217	0	0	50.770454	0	0	3.185575	0	35.653934	35.286369	103.46992	15.490929	5.2587838	0	0	2.2773123	2.3901646	0.89625216	1.3323669	0	0	74.599998	69.110001	0.75787848	0.72192812	3.8073549	4.321928	2.2623148	2.3442218	5.6119804	6.3056221	125.77485	149.284	125.11316	183.82065	91.875	133.25	124.47218	157.70715	0	13.566921	0	35.484978	31.616989	72.142067	29.416998	12.949531	54.267685	49.051899	0.15241912	3.2090032	0.042823657	0.14659829	3.2886221	3.1553359	2.919759	2.8464582	2.0118423	1.7411575	1.2028234	0.72103351	0.65328866	0.32198253	0.27129084	0.10467169	0.010629786	0.037697069	0	0.011020286	229.75	401.625	126.375	235.625	90.125	167.375	71.875	135.25	60.25	111	49	89.875	32.125	68.5	16.875	42.25	2.5	0.5	2.1213202	0.5	0.5	0.70710677	10.59481	0.5	10.440307	0.5	0.5	0.70710677	-1.8225201	-2.1138227	-1.8166306	-2.0892086	-1.8103366	-2.088433	-5.2789936	-6.6319566	-5.2685728	-6.5329041	-5.2497702	-6.4730902	1.1791598	1.168901	285.375	126.25	367.625	151.375	257.375	103.875	117.625	37.25	51.75	16.625	17.625	8	1.125	2.75	0	0.875	0.58945906	0.17176998	0.24695653	0.071164511	0.037306748	0.61077356	0.063281603	0.60461211	0.069497034	0.65250081	0.1757984	0.68821162	0.13086522	0.66166556	0.048133202	0.66872382	0.25151354	0.54130256	0.2915777	0.57792807	0.011959844	0.089084595	0.011035565	0.31494364	0.025447119	0.89099669	0.047987916	1.6247994	0.1090145	2.5816176	0.20335537	4.516726	0.59077197	5.7285838	0	5.6036353	1.1407374	1.2357669	241.29131	275.84085	275.25	340.875	739.125	805.625	513.25	518.75	286	238.125	125.375	79.625	53.125	28.75	17.75	9.625	1.125	2.75	0	0.875	453.75	679.375	145.625	367.375	28.625	134.25	7.75	42.375	1.375	12.125	0.125	1.625	0	0	116.072	136.15399	74	120	5	11	30	46
Fumaric acid	2-methoxybenzamide	Yes	OP	O=C(O)/C=C/C(=O)O	O=C(N)c1c(OC)cccc1	0.055036351	2.995384	-42649.785	-46021.211	-143274.58	-220117.41	-166.25302	-52.575859	-11.66523	-9.8292398	11.66523	9.8292398	-1.1843801	-0.22973999	12.915172	22.785137	274.78268	331.2854	274.78268	331.2854	0	1	0	1	2	0	2	0	4	2	0	6	12	20	4	1	8	3	8	11	2	7	19.01955	31.909237	1.5849625	1.5954618	4	8	0	0	0	4	9	0	0	1	4	2	0	0	0	3.01139	2.4881821	-2.0091348	-2.2654669	-0.60566598	-0.60670066	0.57764304	0.59648627	2.1177361	2.243989	-2.1234715	-2.4597352	-0.56604773	-0.52045107	0.561396	0.70086473	2.0407834	2.3465519	-1.7405318	-1.9759095	-0.40947881	-0.42278418	0.71113151	0.77380407	2.382458	2.5452759	6.2888279	12.052863	2	2	0.2857143	0.18181819	0	6	11	20	3	1	7	11	1	2	2	2	0.2857143	0.18181819	8	13	0	0	6.5689139	8.2675848	3.8656244	6.203248	2.1547005	4.809401	2.5689142	5.5604777	3.6258976	5.2532187	1.7661455	3.1825221	0.91068363	2.0773504	1.3164966	2.9831634	0	0	0	0	1.2633687	1.0205232	0.9277361	0.7401346	5	5	-30.074915	9.1858606	5.8889399	3.6539509	-54.848225	-17.504257	-52.092785	-12.714058	4.07E-14	7.42E-05	0	0	1.11E+10	2.90E+11	-2.6443949	-5.1534839	1.11E+10	2.90E+11	-15.33504	-10.024281	1.4133197	4.1390438	18.95606	9.4207306	14.715611	14.10685	2.7554424	4.7901993	-0.69823492	-0.81727076	-0.49323711	-0.41602466	0.14313577	0.041961316	1.6859769	2.090493	-0.87643945	-1.3703688	-0.45795456	-0.30818439	0.10976067	0.14831755	1.6225802	2.1930437	-0.40565348	-0.48356402	-0.25004312	-0.20568039	0.24794392	0.16514039	1.9330758	2.3768101	0	0.11476196	4.4198661	2.8410974	7.8035707	7.4527621	2.0023739	2.8699589	-0.62778115	0.96922112	-0.20034125	0.96922112	-0.27674231	-1.462338	0	0	3.0383604	4.470387	2.6062317	4.2481294	-1.9896269	0	3.8796387	14	14	14	1.0594369	1	7.0078869	0	8	9.090909	3.9375	4.1326532	7.1999998	2.2145329	5.4933701	6.1692924	2.5346303	2.6813617	4.3750858	1.3794875	1.7404579	1.5038276	4	3	2	2	0	0	-0.056000002	0.80299997	-0.088040002	-1.68738	0.32994092	3.8320785	-42828.902	-46155.191	-142883.44	-217576.3	-164.20073	-52.745579	-11.27348	-9.2454205	11.27348	9.2454205	-0.98351997	-0.1874	2.4818311	4.2549458	0	0.13791189	0.4524762	0.86208808	0.65973771	1	6	0	1	2	2	0	0	1.1760144	1.178712	-1.1760144	-1.178712	0.24165575	0.2137899	0.27884647	0.31032941	24.509808	24.997658	8.5307722	40.524761	0	0	0	17.238026	20.648346	0	29.416998	12.949531	0	0	0	24.509808	0	24.509808	0	0	0	0	0	27.133842	13.566921	15.535081	9.1548758	0.26269624	0.78697503	0.33924845	0.42843127	0.33924845	0.1356919	0.73730373	0.21302497	0.66075152	0.57156873	0.39805529	0.077333078	33.040581	131.78006	42.668922	71.741409	42.668922	22.721796	92.734268	35.671326	83.105927	95.709976	50.065342	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	0.004582576	3.1997139	-39450.703	-42331.336	-139651.06	-213919.22	-164.87354	-46.415001	-11.52284	-9.5819902	11.52284	9.5819902	-1.14289	-0.27965	609.83728	748.55542	84.103813	320.70947	525.73346	467.61383	609.83728	708.78748	474.52957	284.96066	135.30771	415.4754	0	48.119312	125.77485	167.45139	125.77485	167.45139	3	3	0	0	2.2921512	2.2252886	0	1	0	0.81818181	-0.28819999	0.79409999	0	43.897076	15.490929	5.2587838	47.724434	0	50.770454	0	0	27.047791	0	35.383869	0	0	35.286369	70.572739	0	0	0	5.2434282	2.44116	4.1511898	47.724434	23.862217	0	10.999887	50.770454	0	0	8.4290028	0	32.897186	35.286369	70.572739	15.490929	5.2587838	0	35.383869	2.2773123	2.0149269	0.89625216	1.5749452	0	0.68258744	74.599998	52.32	0.75787848	0.68403846	3.8073549	4.4594316	2.2623148	2.2482128	5.6119804	6.6247077	125.77485	167.45139	125.11316	204.23987	91.875	148.125	124.47218	175.71942	0	16.070677	0	17.742489	31.616989	109.55946	29.416998	12.949531	54.267685	33.813168	0.15241912	4.0601296	0.042823657	0.15315774	3.2886221	2.8882437	2.919759	2.047636	2.0118423	1.1467565	1.2028234	0.61992443	0.65328866	0.33780265	0.27129084	0.17412442	0.010629786	0.06564714	0	0.014935332	229.75	429.625	126.375	243.625	90.125	187.125	71.875	170.625	60.25	153.375	49	119.25	32.125	54.875	16.875	21.125	2.5	6.9462218	2.1213202	0.5	0.5	6.9641943	10.59481	0.5	10.440307	5.6789083	0.5	5.8736701	-1.8225201	-2.1979072	-1.8166306	-2.1844244	-1.8103366	-2.1637459	-5.2789936	-6.5606351	-5.2685728	-6.5491452	-5.2497702	-6.4149785	1.1791598	1.1639451	285.375	158.875	367.625	169.75	257.375	120.625	117.625	58.25	51.75	28	17.625	14.625	1.125	5.625	0	1.25	0.58945906	0.18704075	0.24695653	0.090842493	0.037306748	1.1345094	0.063281603	1.0050646	0.069497034	1.1391844	0.1757984	1.3472755	0.13086522	1.5076864	0.048133202	1.6306984	0.25151354	0.93731308	0.2915777	0.82503015	0.011959844	0.69701868	0.011035565	1.8703523	0.025447119	2.5844564	0.047987916	2.8060052	0.1090145	2.9317362	0.20335537	3.2543135	0.59077197	3.5785017	0	3.3773339	1.1407374	1.290599	241.29131	297.052	275.25	383.375	739.125	716	513.25	387.75	286	194.875	125.375	81.125	53.125	35	17.75	15.5	1.125	5.625	0	1.25	453.75	557.125	145.625	218	28.625	74.25	7.75	22.875	1.375	7	0.125	0.875	0	0	116.072	151.16499	74	150	5	14	30	50
Fumaric acid	3-methoxybenzamide	Yes	OP	O=C(O)/C=C/C(=O)O	O=C(N)c1cc(OC)ccc1	0.055036351	2.4372683	-42649.785	-46021.992	-143274.58	-214664.83	-166.25302	-53.3853	-11.66523	-9.2864799	11.66523	9.2864799	-1.1843801	-0.23553	12.915172	22.785137	274.78268	336.28265	274.78268	336.28265	0	1	0	1	2	0	2	0	4	2	0	6	12	20	4	1	8	3	8	11	2	7	19.01955	31.909237	1.5849625	1.5954618	4	8	0	0	0	4	9	0	0	1	4	2	0	0	0	3.01139	2.3716021	-2.0091348	-2.2609313	-0.60566598	-0.6138984	0.57764304	0.58952153	2.1177361	2.2287364	-2.1234715	-2.4584732	-0.56604773	-0.53748995	0.561396	0.68307871	2.0407834	2.3453846	-1.7405318	-1.9707453	-0.40947881	-0.42037818	0.71113151	0.77024698	2.382458	2.5346987	6.2888279	12.052863	2	2	0.2857143	0.18181819	0	6	11	20	3	1	7	11	1	2	2	2	0.2857143	0.18181819	8	13	0	0	6.5689139	8.2675848	3.8656244	6.203248	2.1547005	4.809401	2.5689142	5.5604777	3.6258976	5.236382	1.7661455	3.1765389	0.91068363	2.0713673	1.3164966	2.9663265	0	0	0	0	1.2633687	1.0222485	0.9277361	0.7401346	5	6	-30.074915	6.3951464	5.8889399	3.5340168	-54.848225	-19.41781	-52.092785	-7.9871197	4.07E-14	9.01E-05	0	0	1.11E+10	4.57E+10	-2.6443949	-5.2762184	1.11E+10	4.57E+10	-15.33504	-12.224558	1.4133197	4.1874585	18.95606	10.522232	14.715611	6.6607008	2.7554424	11.43069	-0.69823492	-0.81699502	-0.49323711	-0.43150508	0.14313577	0.04745524	1.6859769	2.0783234	-0.87643945	-1.3703276	-0.45795456	-0.34432814	0.10976067	0.14298879	1.6225802	2.1860728	-0.40565348	-0.48338237	-0.25004312	-0.20834	0.24794392	0.16043587	1.9330758	2.3665345	0	0.014320168	4.4198661	2.9072011	7.8035707	7.5155182	2.0023739	2.940567	-0.62778115	0.92007327	-0.20034125	0.92007327	-0.27674231	-1.4282674	0	0	3.0383604	4.4551148	2.6062317	4.2460785	-1.9896269	0	3.8796387	14	14	14	1.0594369	1	7.0078869	0	8	9.090909	3.9375	4.1326532	7.1999998	2.5	5.4933701	6.1692924	2.5346303	2.6813617	4.3750858	1.557312	1.7404579	1.5038276	4	3	2	2	0	0	-0.056000002	0.84200001	-0.088040002	-1.68738	0.32994092	2.4007616	-42828.902	-46150.121	-142883.44	-213193.36	-164.20073	-47.803028	-11.27348	-9.1571102	11.27348	9.1571102	-0.98351997	-0.40705001	2.4818311	4.2512074	0	0.13791189	0.29971701	0.86208808	0.70388353	1	6	0	1	2	2	0	0	1.1760144	1.1404934	-1.1760144	-1.1404934	0.24165575	0.21883751	0.27884647	0.3207891	24.509808	27.206198	8.5307722	38.316223	0	0	0	17.238026	20.648346	12.949531	29.416998	0	0	0	0	36.764713	0	12.254904	0	0	0	0	0	27.133842	13.566921	15.535081	9.1548758	0.26269624	0.78697503	0.33924845	0.42843127	0.33924845	0.1356919	0.73730373	0.21302497	0.66075152	0.57156873	0.39805529	0.077333078	33.040581	131.78006	42.668922	71.741409	42.668922	22.721796	92.734268	35.671326	83.105927	95.709976	50.065342	12.949531	0.40000001	0.5	0.66666669	1	0.004582576	2.4602141	-39450.703	-42333.41	-139651.06	-209065.2	-164.87354	-52.27676	-11.52284	-9.3828201	11.52284	9.3828201	-1.14289	-0.35644999	609.83728	902.12683	84.103813	269.89685	525.73346	633.85114	609.83728	900.50568	474.52957	277.06885	135.30771	623.40216	0	1.6558236	125.77485	167.45139	125.77485	167.45139	3	3	0	0	2.2921512	2.442914	0	1	0	0.18181819	-0.28819999	0.79409999	0	43.897076	15.490929	5.2587838	47.724434	0	50.770454	0	0	27.047791	0	35.383869	0	0	35.286369	70.572739	0	0	0	5.2434282	2.44116	4.1511898	47.724434	23.862217	0	10.999887	50.770454	0	0	8.4290028	0	32.897186	35.286369	70.572739	15.490929	5.2587838	0	35.383869	2.2773123	2.3334084	0.89625216	1.5964022	0	0.27923176	74.599998	52.32	0.75787848	0.68403846	3.8073549	4.4594316	2.2623148	2.4086046	5.6119804	6.6027679	125.77485	167.45139	125.11316	204.23987	91.875	147.875	124.47218	170.41339	0	16.070677	0	17.742489	31.616989	109.55946	29.416998	12.949531	54.267685	33.813168	0.15241912	5.0051484	0.042823657	0.19775978	3.2886221	2.941407	2.919759	2.2728724	2.0118423	1.3862908	1.2028234	0.56084126	0.65328866	0.23217136	0.27129084	0.092002586	0.010629786	0.033553623	0	0.005790888	229.75	439	126.375	256.125	90.125	193.125	71.875	163	60.25	131.375	49	98.25	32.125	57.875	16.875	33	2.5	6.5	2.1213202	6.5192022	0.5	0.5	10.59481	0.5	10.440307	0.5	0.5	0.70710677	-1.8225201	-2.1421161	-1.8166306	-2.1287825	-1.8103366	-2.1233294	-5.2789936	-6.4073396	-5.2685728	-6.3706994	-5.2497702	-6.1575761	1.1791598	1.1720406	285.375	153.5	367.625	192.25	257.375	135.25	117.625	47.125	51.75	17.75	17.625	7.125	1.125	2.875	0	0.625	0.58945906	0.1223301	0.24695653	0.048312884	0.037306748	0.6557731	0.063281603	0.57908589	0.069497034	0.65317345	0.1757984	0.77698535	0.13086522	0.94503182	0.048133202	0.96026289	0.25151354	0.76151299	0.2915777	0.48754361	0.011959844	0.68025154	0.011035565	1.3320113	0.025447119	2.0154154	0.047987916	2.9007404	0.1090145	4.3531113	0.20335537	5.1898084	0.59077197	5.6365938	0	5.6027002	1.1407374	1.2812666	241.29131	298.92297	275.25	383	739.125	743.25	513.25	430.375	286	202.875	125.375	67	53.125	23.625	17.75	7.875	1.125	2.875	0	0.625	453.75	589.75	145.625	238.125	28.625	67.625	7.75	19.875	1.375	5.875	0.125	0.75	0	0	116.072	151.16499	74	156	5	13	30	50
Fumaric acid	4-methoxybenzamide	Yes	OP	O=C(O)/C=C/C(=O)O	O=C(N)c1ccc(OC)cc1	0.055036351	2.7908022	-42649.785	-46022.719	-143274.58	-212638.92	-166.25302	-54.113819	-11.66523	-9.3162498	11.66523	9.3162498	-1.1843801	-0.16508999	12.915172	22.785137	274.78268	335.47723	274.78268	335.47723	0	1	0	1	2	0	2	0	4	2	0	6	12	20	4	1	8	3	8	11	2	7	19.01955	31.909237	1.5849625	1.5954618	4	8	0	0	0	4	9	0	0	1	4	2	0	0	0	3.01139	2.2813592	-2.0091348	-2.259567	-0.60566598	-0.60869431	0.57764304	0.61790943	2.1177361	2.2241788	-2.1234715	-2.4582722	-0.56604773	-0.52005011	0.561396	0.67466301	2.0407834	2.3450496	-1.7405318	-1.9693396	-0.40947881	-0.4403376	0.71113151	0.78541851	2.382458	2.5315619	6.2888279	12.052863	2	2	0.2857143	0.18181819	0	6	11	20	3	1	7	11	1	2	2	2	0.2857143	0.18181819	8	13	0	0	6.5689139	8.2675848	3.8656244	6.203248	2.1547005	4.809401	2.5689142	5.5604777	3.6258976	5.236382	1.7661455	3.1765389	0.91068363	2.0713673	1.3164966	2.9663265	0	0	0	0	1.2633687	1.0443177	0.9277361	0.7401346	5	7	-30.074915	11.421377	5.8889399	3.6022806	-54.848225	-15.469931	-52.092785	-4.0764575	4.07E-14	3.76E-14	0	0	1.11E+10	3.32E+09	-2.6443949	-5.5599508	1.11E+10	3.32E+09	-15.33504	-11.852871	1.4133197	4.2032394	18.95606	10.610707	14.715611	7.6923141	2.7554424	11.393473	-0.69823492	-0.81698471	-0.49323711	-0.42801765	0.14313577	0.055204235	1.6859769	2.0724409	-0.87643945	-1.3703341	-0.45795456	-0.3240791	0.10976067	0.14551947	1.6225802	2.1824493	-0.40565348	-0.48338148	-0.25004312	-0.20907372	0.24794392	0.16667524	1.9330758	2.3612549	0	0.010801971	4.4198661	2.8965302	7.8035707	7.5536389	2.0023739	3.0559096	-0.62778115	0.91999841	-0.20034125	0.91999841	-0.27674231	-1.4228939	0	0	3.0383604	4.4672742	2.6062317	4.2477112	-1.9896269	0	3.8796387	14	14	14	1.0594369	1	7.0078869	0	8	9.090909	3.9375	4.1326532	7.1999998	2.5	5.4933701	6.1692924	2.5346303	2.6813617	4.3750858	1.557312	1.7404579	1.5038276	4	3	2	2	0	0	-0.056000002	0.80500001	-0.088040002	-1.68738	0.32994092	2.9642148	-42828.902	-46151.426	-142883.44	-211369.16	-164.20073	-49.903641	-11.27348	-9.2033005	11.27348	9.2033005	-0.98351997	-0.37575999	2.4818311	4.2512074	0	0.13791189	0.14604449	0.86208808	0.85708708	1	6	0	1	2	2	0	0	1.1760144	1.1375433	-1.1760144	-1.1375433	0.24165575	0.21933587	0.27884647	0.32162181	24.509808	27.206198	8.5307722	38.316223	0	0	0	17.238026	20.648346	12.949531	29.416998	0	0	0	0	49.019615	0	0	0	0	0	0	0	27.133842	13.566921	15.535081	9.1548758	0.26269624	0.78697503	0.33924845	0.42843127	0.33924845	0.1356919	0.73730373	0.21302497	0.66075152	0.57156873	0.39805529	0.077333078	33.040581	131.78006	42.668922	71.741409	42.668922	22.721796	92.734268	35.671326	83.105927	95.709976	50.065342	12.949531	0.40000001	0.42857143	0.66666669	0.75	0.004582576	2.9696717	-39450.703	-42333.941	-139651.06	-207259.55	-164.87354	-52.806019	-11.52284	-9.3819904	11.52284	9.3819904	-1.14289	-0.28814	609.83728	1021.5976	84.103813	148.96545	525.73346	874.22925	609.83728	1020.0005	474.52957	240.87384	135.30771	779.1087	0	1.6150984	125.77485	167.45139	125.77485	167.45139	3	4	0	0	2.2921512	2.5996466	0	1	0	0.81818181	-0.28819999	0.79409999	0	43.897076	15.490929	5.2587838	47.724434	0	50.770454	0	0	27.047791	0	35.383869	0	0	35.286369	70.572739	0	0	0	5.2434282	2.44116	4.1511898	47.724434	23.862217	0	10.999887	50.770454	0	0	8.4290028	0	32.897186	35.286369	70.572739	15.490929	5.2587838	0	35.383869	2.2773123	2.6823459	0.89625216	1.248961	0	0.27878299	74.599998	52.32	0.75787848	0.68403846	3.8073549	4.4594316	2.2623148	2.5410447	5.6119804	6.5738969	125.77485	167.45139	125.11316	204.23987	91.875	144.75	124.47218	171.24382	0	16.070677	0	17.742489	31.616989	109.55946	29.416998	12.949531	54.267685	33.813168	0.15241912	5.7777185	0.042823657	0.19744363	3.2886221	2.9825158	2.919759	2.3541722	2.0118423	1.4364007	1.2028234	0.55877298	0.65328866	0.23032868	0.27129084	0.086978264	0.010629786	0.033950612	0	0.004726995	229.75	443.375	126.375	259.25	90.125	192.75	71.875	160.75	60.25	135.75	49	101.875	32.125	65.5	16.875	39.625	2.5	0.5	2.1213202	0.5	0.5	0.70710677	10.59481	0.5	10.440307	0.5	0.5	0.70710677	-1.8225201	-2.1104138	-1.8166306	-2.1099284	-1.8103366	-2.0933106	-5.2789936	-6.4074283	-5.2685728	-6.3240848	-5.2497702	-6.3221684	1.1791598	1.1757103	285.375	168.875	367.625	204.875	257.375	141	117.625	45.5	51.75	17.125	17.625	7.875	1.125	2.5	0	0.5	0.58945906	0.11997406	0.24695653	0.052099533	0.037306748	0.69625354	0.063281603	0.69731128	0.069497034	0.99574584	0.1757984	1.2582181	0.13086522	1.4440287	0.048133202	0.87712914	0.25151354	0.088403128	0.2915777	0.41167235	0.011959844	0.82210129	0.011035565	1.6333593	0.025447119	2.3517029	0.047987916	3.4187515	0.1090145	4.7999978	0.20335537	5.8536463	0.59077197	6.1035085	0	6.0469999	1.1407374	1.2733648	241.29131	298.0293	275.25	379.5	739.125	765.625	513.25	449.875	286	206.625	125.375	65.5	53.125	23.125	17.75	8.375	1.125	2.5	0	0.5	453.75	596.75	145.625	245	28.625	65.625	7.75	20	1.375	6	0.125	0.5	0	0	116.072	151.16499	74	162	5	13	30	50
Fumaric acid	2-methylbenzamide	No	OP	O=C(O)/C=C/C(=O)O	O=C(N)c1c(C)cccc1	0.055036351	3.3556333	-42649.785	-38641.793	-143274.58	-181376.33	-166.25302	-22.184971	-11.66523	-9.5841103	11.66523	9.5841103	-1.1843801	-0.076520003	12.915172	21.983137	274.78268	316.92264	274.78268	316.92264	0	1	0	1	2	0	2	0	4	1	0	6	12	19	4	1	8	2	8	10	2	7	19.01955	28.181297	1.5849625	1.4832262	4	8	0	0	0	4	9	0	0	1	4	1	0	0	0	3.01139	2.4522195	-2.0091348	-2.2949464	-0.60566598	-0.52643955	0.57764304	0.58827847	2.1177361	2.2725887	-2.1234715	-2.4642794	-0.56604773	-0.42567736	0.561396	0.6819995	2.0407834	2.3768928	-1.7405318	-2.0001154	-0.40947881	-0.3971394	0.71113151	0.72206765	2.382458	2.5794847	6.2888279	10.136863	2	1	0.2857143	0.1	0	6	11	19	3	1	7	10	1	2	2	1	0.2857143	0.1	8	12	0	0	6.5689139	7.5604777	3.8656244	5.7949996	2.1547005	4.809401	2.5689142	5.5604777	3.6258976	4.7152143	1.7661455	3.0701497	0.91068363	2.5773504	1.3164966	3.5605135	0	0	0	0	1.2633687	0.98571372	0.9277361	0.6982491	5	5	-30.074915	9.7442207	5.8889399	2.2760367	-54.848225	-11.468521	-52.092785	-3.2829742	4.07E-14	0.000135167	0	0	1.11E+10	2.68E+11	-2.6443949	-2.0331864	1.11E+10	2.68E+11	-15.33504	-11.72131	1.4133197	4.0835924	18.95606	6.7316403	14.715611	6.6674309	2.7554424	8.1855469	-0.69823492	-0.81704086	-0.49323711	-0.34146017	0.14313577	0.060865533	1.6859769	2.103482	-0.87643945	-1.3703308	-0.45795456	-0.22331063	0.10976067	0.1405925	1.6225802	2.1954825	-0.40565348	-0.4791854	-0.25004312	-0.18358403	0.24794392	0.16048983	1.9330758	2.3959639	0	0.041193821	4.4198661	1.9822016	7.8035707	6.4323268	2.0023739	1.8845091	-0.62778115	1.4805064	-0.20034125	1.4805064	-0.27674231	-1.6933185	0	0	3.0383604	4.2678919	2.6062317	4.040843	-1.9896269	0	3.8796387	14	14	14	1.0594369	1	7.0078869	0	8	8.1000004	3.9375	3.4082839	7.1999998	1.9911112	5.4933701	5.2554688	2.5346303	2.0894046	4.3750858	1.1643749	1.7404579	1.09808	4	2	2	2	0	0	-0.056000002	1.145	-0.088040002	-2.11092	0.32994092	3.5351949	-42828.902	-38732.316	-142883.44	-180127.56	-164.20073	-20.58934	-11.27348	-9.59478	11.27348	9.59478	-0.98351997	-0.18227001	2.4818311	4.0626645	0	0.13791189	0.35455284	0.86208808	0.68002295	1	6	0	1	2	1	0	0	1.1760144	0.94060105	-1.1760144	-0.94060105	0.24165575	0.26552799	0.27884647	0.38895503	24.509808	15.004698	8.5307722	17.061544	0	0	0	17.238026	20.648346	12.949531	29.416998	0	0	0	0	33.211121	0	36.764713	0	0	0	0	0	27.133842	13.566921	15.535081	6.6511192	0.26269624	0.78243309	0.33924845	0.59163827	0.33924845	0.13262282	0.73730373	0.21756692	0.66075152	0.40836176	0.39805529	0.084944107	33.040581	119.2801	42.668922	90.193871	42.668922	20.21804	92.734268	33.167572	83.105927	62.253799	50.065342	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	0.004582576	3.375421	-39450.703	-35571.645	-139651.06	-176212.33	-164.87354	-22.473249	-11.52284	-9.6924801	11.52284	9.6924801	-1.14289	-0.080159999	609.83728	640.38373	84.103813	223.19135	525.73346	428.07513	609.83728	629.50098	474.52957	270.05072	135.30771	357.47525	0	12.857742	125.77485	152.44768	125.77485	152.44768	3	3	0	0	2.2921512	2.1766391	0	1	0	0.1	-0.28819999	1.09392	0	32.897186	15.490929	5.2587838	47.724434	0	50.770454	0	0	30.233366	0	0	0	0	35.286369	70.572739	0	0	0	33.326015	2.44116	3.9696901	47.724434	23.862217	0	0	50.770454	0	0	6.37115	0	32.897186	35.286369	70.572739	15.490929	5.2587838	0	33.326015	2.2773123	1.934359	0.89625216	1.6966461	0	0.39260253	74.599998	43.09	0.75787848	0.72192812	3.8073549	4.321928	2.2623148	2.1508632	5.6119804	6.3392239	125.77485	152.44768	125.11316	193.57848	91.875	137.125	124.47218	161.5265	0	13.566921	0	17.742489	31.616989	97.059509	29.416998	12.949531	54.267685	31.30941	0.15241912	5.5076456	0.042823657	0.24896024	3.2886221	2.9334712	2.919759	2.1369221	2.0118423	1.086759	1.2028234	0.48707041	0.65328866	0.22500554	0.27129084	0.093774132	0.010629786	0.036886763	0	0.007750335	229.75	443.75	126.375	248.5	90.125	188.625	71.875	166.875	60.25	143.125	49	116.875	32.125	61.25	16.875	27.125	2.5	0.5	2.1213202	0.5	0.5	0.70710677	10.59481	0.70710677	10.440307	0.5	0.5	0.5	-1.8225201	-2.1767681	-1.8166306	-2.1647606	-1.8103366	-2.1616585	-5.2789936	-6.4895892	-5.2685728	-6.4377151	-5.2497702	-6.4141817	1.1791598	1.1453627	285.375	130.75	367.625	146.5	257.375	86.625	117.625	33.875	51.75	14.375	17.625	6.375	1.125	2.75	0	0.5	0.58945906	0.11398277	0.24695653	0.046441946	0.037306748	1.0956171	0.063281603	0.9639799	0.069497034	1.0772038	0.1757984	1.3586004	0.13086522	1.5964013	0.048133202	1.5651569	0.25151354	0.63523316	0.2915777	0.51671469	0.011959844	0.77928686	0.011035565	2.1253989	0.025447119	3.1520483	0.047987916	3.8580523	0.1090145	4.4489665	0.20335537	5.0633683	0.59077197	5.224546	0	5.0328765	1.1407374	1.2822367	241.29131	279.39459	275.25	358.25	739.125	679.625	513.25	359.25	286	157.5	125.375	56	53.125	21.5	17.75	7.75	1.125	2.75	0	0.5	453.75	548.875	145.625	212.75	28.625	70.875	7.75	22.125	1.375	7.125	0.125	1.375	0	0	116.072	135.166	74	114	5	12	30	46
Fumaric acid	3-methylbenzamide	Yes	OP	O=C(O)/C=C/C(=O)O	O=C(N)c1cc(C)ccc1	0.055036351	3.3975573	-42649.785	-38642.844	-143274.58	-178162.97	-166.25302	-23.237789	-11.66523	-9.6496096	11.66523	9.6496096	-1.1843801	-0.17439	12.915172	21.983137	274.78268	320.50458	274.78268	320.50458	0	1	0	1	2	0	2	0	4	1	0	6	12	19	4	1	8	2	8	10	2	7	19.01955	28.181297	1.5849625	1.4832262	4	8	0	0	0	4	9	0	0	1	4	1	0	0	0	3.01139	2.3725212	-2.0091348	-2.2890062	-0.60566598	-0.57894164	0.57764304	0.6277042	2.1177361	2.2538128	-2.1234715	-2.459646	-0.56604773	-0.47437739	0.561396	0.69100052	2.0407834	2.3759024	-1.7405318	-1.992982	-0.40947881	-0.43203786	0.71113151	0.77357233	2.382458	2.564034	6.2888279	10.136863	2	1	0.2857143	0.1	0	6	11	19	3	1	7	10	1	2	2	1	0.2857143	0.1	8	12	0	0	6.5689139	7.5604777	3.8656244	5.7949996	2.1547005	4.809401	2.5689142	5.5604777	3.6258976	4.6983771	1.7661455	3.0641665	0.91068363	2.5713673	1.3164966	3.5436769	0	0	0	0	1.2633687	0.96289223	0.9277361	0.6982491	5	5	-30.074915	1.9848717	5.8889399	2.1835983	-54.848225	-15.04337	-52.092785	-9.5909004	4.07E-14	6.37E-15	0	0	1.11E+10	6.33E+11	-2.6443949	-3.3202224	1.11E+10	6.33E+11	-15.33504	-12.476346	1.4133197	3.9855051	18.95606	5.2123423	14.715611	5.4066691	2.7554424	5.4524698	-0.69823492	-0.81707257	-0.49323711	-0.36714935	0.14313577	0.069303557	1.6859769	2.090143	-0.87643945	-1.3703432	-0.45795456	-0.24521233	0.10976067	0.1510638	1.6225802	2.1883729	-0.40565348	-0.47907156	-0.25004312	-0.20004645	0.24794392	0.17579947	1.9330758	2.3837216	0	0.015019448	4.4198661	1.9816669	7.8035707	6.4235063	2.0023739	1.8736858	-0.62778115	1.4830941	-0.20034125	1.4830941	-0.27674231	-1.6928421	0	0	3.0383604	4.2678924	2.6062317	4.040843	-1.9896269	0	3.8796387	14	14	14	1.0594369	1	7.0078869	0	8	8.1000004	3.9375	3.4082839	7.1999998	2.2857144	5.4933701	5.2554688	2.5346303	2.0894046	4.3750858	1.336655	1.7404579	1.09808	4	2	2	2	0	0	-0.056000002	1.184	-0.088040002	-2.11092	0.32994092	3.4425669	-42828.902	-38729.516	-142883.44	-177262.45	-164.20073	-17.79425	-11.27348	-9.6228704	11.27348	9.6228704	-0.98351997	-0.39816001	2.4818311	4.0589261	0	0.13791189	0.26342458	0.86208808	0.74091768	1	6	0	1	2	1	0	0	1.1760144	0.93862975	-1.1760144	-0.93862975	0.24165575	0.26582408	0.27884647	0.38977951	24.509808	15.004698	8.5307722	17.061544	0	0	0	17.238026	20.648346	12.949531	29.416998	0	0	0	0	45.466026	0	24.509808	0	0	0	0	0	27.133842	13.566921	15.535081	6.6511192	0.26269624	0.78243309	0.33924845	0.59163827	0.33924845	0.13262282	0.73730373	0.21756692	0.66075152	0.40836176	0.39805529	0.084944107	33.040581	119.2801	42.668922	90.193871	42.668922	20.21804	92.734268	33.167572	83.105927	62.253799	50.065342	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	0.004582576	3.3851993	-39450.703	-35572.828	-139651.06	-173424.64	-164.87354	-23.6556	-11.52284	-9.6903696	11.52284	9.6903696	-1.14289	-0.31608999	609.83728	729.42969	84.103813	191.73344	525.73346	539.27649	609.83728	727.84949	474.52957	213.15866	135.30771	514.69073	0	1.5803201	125.77485	152.44768	125.77485	152.44768	3	3	0	0	2.2921512	2.3230469	0	1	0	0.1	-0.28819999	1.09392	0	32.897186	15.490929	5.2587838	47.724434	0	50.770454	0	0	30.233366	0	0	0	0	35.286369	70.572739	0	0	0	33.326015	2.44116	3.9696901	47.724434	23.862217	0	0	50.770454	0	0	6.37115	0	32.897186	35.286369	70.572739	15.490929	5.2587838	0	33.326015	2.2773123	2.343612	0.89625216	1.432463	0	0.28721869	74.599998	43.09	0.75787848	0.72192812	3.8073549	4.321928	2.2623148	2.2245147	5.6119804	6.3255587	125.77485	152.44768	125.11316	193.57848	91.875	140.375	124.47218	162.81767	0	13.566921	0	17.742489	31.616989	97.059509	29.416998	12.949531	54.267685	31.30941	0.15241912	5.8931985	0.042823657	0.22512236	3.2886221	2.9285431	2.919759	2.0772357	2.0118423	1.1664014	1.2028234	0.48307699	0.65328866	0.22631633	0.27129084	0.091122448	0.010629786	0.037723511	0	0.002318737	229.75	439.625	126.375	255.25	90.125	194	71.875	170.875	60.25	147	49	104	32.125	58.375	16.875	31.875	2.5	6.5	2.1213202	0.5	0.5	6.5192022	10.59481	0.5	10.440307	0.5	0.5	1	-1.8225201	-2.0950401	-1.8166306	-2.0781298	-1.8103366	-2.0758641	-5.2789936	-6.4584117	-5.2685728	-6.4049492	-5.2497702	-5.9722304	1.1791598	1.1572834	285.375	135.125	367.625	145.375	257.375	101.75	117.625	38.5	51.75	16.25	17.625	7.25	1.125	3	0	0.25	0.58945906	0.11340206	0.24695653	0.045354791	0.037306748	1.1332322	0.063281603	1.0308877	0.069497034	1.256081	0.1757984	1.5414611	0.13086522	1.802081	0.048133202	1.5866282	0.25151354	0.74815756	0.2915777	0.46073383	0.011959844	0.91160041	0.011035565	2.3083344	0.025447119	3.3034763	0.047987916	4.1188235	0.1090145	4.6437812	0.20335537	5.2100401	0.59077197	5.532908	0	5.4720721	1.1407374	1.2791324	241.29131	286.81549	275.25	366.875	739.125	691.75	513.25	368.375	286	167.5	125.375	57.375	53.125	22	17.75	7.75	1.125	3	0	0.25	453.75	556.625	145.625	223	28.625	65.75	7.75	18.875	1.375	5.75	0.125	0.5	0	0	116.072	135.166	74	117	5	11	30	46
Fumaric acid	4-methylbenzamide	Yes	OP	O=C(O)/C=C/C(=O)O	O=C(N)c1ccc(C)cc1	0.055036351	3.805017	-42649.785	-38643.016	-143274.58	-177404.09	-166.25302	-23.245331	-11.66523	-9.65347	11.66523	9.65347	-1.1843801	-0.21768001	12.915172	21.983137	274.78268	321.11249	274.78268	321.11249	0	1	0	1	2	0	2	0	4	1	0	6	12	19	4	1	8	2	8	10	2	7	19.01955	28.181297	1.5849625	1.4832262	4	8	0	0	0	4	9	0	0	1	4	1	0	0	0	3.01139	2.3101141	-2.0091348	-2.2873402	-0.60566598	-0.64700824	0.57764304	0.69764048	2.1177361	2.2483799	-2.1234715	-2.4589057	-0.56604773	-0.53807992	0.561396	0.69487619	2.0407834	2.3756328	-1.7405318	-1.9910978	-0.40947881	-0.47558349	0.71113151	0.85431087	2.382458	2.5595021	6.2888279	10.136863	2	1	0.2857143	0.1	0	6	11	19	3	1	7	10	1	2	2	1	0.2857143	0.1	8	12	0	0	6.5689139	7.5604777	3.8656244	5.7949996	2.1547005	4.809401	2.5689142	5.5604777	3.6258976	4.6983771	1.7661455	3.0641665	0.91068363	2.5713673	1.3164966	3.5436769	0	0	0	0	1.2633687	0.96289223	0.9277361	0.6982491	5	6	-30.074915	1.7620943	5.8889399	2.2089384	-54.848225	-15.279956	-52.092785	-9.8216419	4.07E-14	4.26E-14	0	0	1.11E+10	3.92E+09	-2.6443949	-1.7270333	1.11E+10	3.92E+09	-15.33504	-12.511865	1.4133197	3.9617312	18.95606	5.1879759	14.715611	5.4130669	2.7554424	5.4583135	-0.69823492	-0.8170014	-0.49323711	-0.38691753	0.14313577	0.080421023	1.6859769	2.0835216	-0.87643945	-1.3703294	-0.45795456	-0.26386139	0.10976067	0.16445385	1.6225802	2.1845284	-0.40565348	-0.47882202	-0.25004312	-0.21605732	0.24794392	0.19305076	1.9330758	2.3775785	0	0.013499177	4.4198661	1.9816463	7.8035707	6.4246197	2.0023739	1.8747274	-0.62778115	1.4827996	-0.20034125	1.4827996	-0.27674231	-1.6924021	0	0	3.0383604	4.2678924	2.6062317	4.040843	-1.9896269	0	3.8796387	14	14	14	1.0594369	1	7.0078869	0	8	8.1000004	3.9375	3.4082839	7.1999998	2.2857144	5.4933701	5.2554688	2.5346303	2.0894046	4.3750858	1.336655	1.7404579	1.09808	4	2	2	2	0	0	-0.056000002	1.147	-0.088040002	-2.11092	0.32994092	3.4966872	-42828.902	-38729.77	-142883.44	-176482.55	-164.20073	-18.04668	-11.27348	-9.6500702	11.27348	9.6500702	-0.98351997	-0.46908	2.4818311	4.0589261	0	0.13791189	0.17617375	0.86208808	0.82792163	1	6	0	1	2	1	0	0	1.1760144	0.93841612	-1.1760144	-0.93841612	0.24165575	0.26587591	0.27884647	0.38986835	24.509808	15.004698	8.5307722	17.061544	0	0	0	17.238026	20.648346	12.949531	29.416998	0	0	0	0	43.257484	0	26.718348	0	0	0	0	0	27.133842	13.566921	15.535081	6.6511192	0.26269624	0.78243309	0.33924845	0.59163827	0.33924845	0.13262282	0.73730373	0.21756692	0.66075152	0.40836176	0.39805529	0.084944107	33.040581	119.2801	42.668922	90.193871	42.668922	20.21804	92.734268	33.167572	83.105927	62.253799	50.065342	12.949531	0.40000001	0.5	0.66666669	1	0.004582576	3.7616386	-39450.703	-35572.949	-139651.06	-172734.45	-164.87354	-23.77895	-11.52284	-9.6449203	11.52284	9.6449203	-1.14289	-0.34959999	609.83728	773.29382	84.103813	135.95567	525.73346	638.9184	609.83728	771.71356	474.52957	253.41277	135.30771	518.30072	0	1.5803201	125.77485	152.44768	125.77485	152.44768	3	3	0	0	2.2921512	2.3918753	0	1	0	0.1	-0.28819999	1.09392	0	32.897186	15.490929	5.2587838	47.724434	0	50.770454	0	0	30.233366	0	0	0	0	35.286369	70.572739	0	0	0	33.326015	2.44116	3.9696901	47.724434	23.862217	0	0	50.770454	0	0	6.37115	0	32.897186	35.286369	70.572739	15.490929	5.2587838	0	33.326015	2.2773123	2.4720409	0.89625216	1.3010706	0	0.28721645	74.599998	43.09	0.75787848	0.72192812	3.8073549	4.321928	2.2623148	2.3442218	5.6119804	6.3056221	125.77485	152.44768	125.11316	193.57848	91.875	140.375	124.47218	162.1768	0	13.566921	0	17.742489	31.616989	97.059509	29.416998	12.949531	54.267685	31.30941	0.15241912	6.2479401	0.042823657	0.23329835	3.2886221	2.9396281	2.919759	2.1289504	2.0118423	1.164983	1.2028234	0.48218927	0.65328866	0.22758242	0.27129084	0.094376348	0.010629786	0.038869463	0	0.003747573	229.75	446.5	126.375	259.75	90.125	195.75	71.875	173.25	60.25	152.875	49	114.625	32.125	67.75	16.875	36	2.5	2.0615528	2.1213202	0.5	0.5	1.5811388	10.59481	0.5	10.440307	0.5	0.5	0.70710677	-1.8225201	-2.0697124	-1.8166306	-2.0691376	-1.8103366	-2.0578001	-5.2789936	-6.3207417	-5.2685728	-6.2385993	-5.2497702	-5.9944386	1.1791598	1.162964	285.375	143.25	367.625	150.625	257.375	99.875	117.625	36.75	51.75	16.125	17.625	8	1.125	3.25	0	0.25	0.58945906	0.11302682	0.24695653	0.05050505	0.037306748	1.1418591	0.063281603	1.1099908	0.069497034	1.4421363	0.1757984	1.7202605	0.13086522	1.9524918	0.048133202	1.4032946	0.25151354	0.52573556	0.2915777	0.54823792	0.011959844	0.93121225	0.011035565	2.3865438	0.025447119	3.502857	0.047987916	4.3332839	0.1090145	4.8114443	0.20335537	5.4735327	0.59077197	5.5899043	0	5.3257923	1.1407374	1.26926	241.29131	286.58432	275.25	363.75	739.125	701.375	513.25	377.625	286	166.125	125.375	56.375	53.125	22.125	17.75	8.75	1.125	3.25	0	0.25	453.75	558.125	145.625	227	28.625	66.25	7.75	19.625	1.375	6	0.125	0.75	0	0	116.072	135.166	74	120	5	11	30	46
Sailcylic acid	2-nitrobenzoic acid	No	OP	O=C(O)c1c(O)cccc1	O=[N+]([O-])c1c(C(=O)O)cccc1	2.2092648	6.3540125	-44749.195	-56506.293	-188477.86	-253935.31	-113.93039	-56.293678	-9.4849396	-10.89665	9.4849396	10.89665	-0.57546002	-1.31308	18.726757	19.961966	297.78552	315.18402	297.78552	315.18402	1	1	1	1	0	0	0	0	3	2	6	6	16	17	3	2	6	4	10	12	6	7	24.083853	30.225744	1.5052408	1.7779849	7	7	0	0	0	6	5	0	0	1	3	4	0	0	0	2.4522195	2.5854459	-2.1709793	-2.1301708	-0.62934113	-0.58933073	0.68945879	0.65857124	2.1936312	2.2703171	-2.1012006	-2.1223109	-0.55085629	-0.50704771	0.7430222	0.7210108	2.3323722	2.3255181	-1.8643987	-1.8805166	-0.4516463	-0.43030608	0.82462782	0.7895571	2.4917603	2.5042048	7.517242	7.6800351	1	2	0.1	0.16666667	6	6	16	17	1	2	10	12	1	1	1	2	0.1	0.16666667	9	9	0	0	7.5604777	9.1378279	5.1120768	5.9285731	3.809401	3.809401	4.5604777	4.5604777	4.7152143	5.6258979	2.728688	3.0938363	2.0773504	2.0773504	2.9831634	2.9831634	0	0	0	0	1.1161374	1.2310865	0.80527097	0.89415747	5	5	9.8512259	20.702192	5.6355033	7.2294078	-14.146286	-14.847375	-8.6827421	-1.4736782	9.16E-07	0.000189208	0	0	2.94E+10	1.69E+12	-2.8619123	-4.4527168	2.94E+10	1.69E+12	-11.879991	-14.593345	3.4456532	3.2006845	17.286829	18.743385	9.4528112	11.745589	5.4635439	13.373696	-0.75821775	-0.72897232	-0.48944166	-0.46389544	0.15040919	0.12072768	1.9886007	2.0788631	-0.85426527	-0.85474324	-0.35058248	-0.31031492	0.1821873	0.18724751	2.1185956	2.1476982	-0.42783704	-0.49113667	-0.23844305	-0.21994182	0.25775439	0.23353656	2.2727766	2.3203974	0.017509794	0.030673778	3.0430934	5.0317793	6.6146646	5.4978933	1.6588919	2.5286608	0.64015943	1.2734691	0.90837193	1.5423065	-1.2585945	-2.0915129	0	0	4.4170513	5.4038501	3.6347482	4.1094437	-1.0069259	-0.99922603	4.9767804	3.8890491	14	14	1.1925596	1.0063382	2.792654	4.2709265	8.1000004	10.083333	3.4082839	4.296875	1.9911112	2.4930749	5.5951948	6.7430162	2.2441437	2.7548637	1.2599444	1.5457405	1.2556422	1.5480075	3	5	2	1	0	0	1.273	1.516	-0.99233001	-2.14451	1.5429585	5.8332024	-44891.316	-56673.402	-187387.88	-252318.98	-114.00329	-48.662449	-9.2571297	-10.63893	9.2571297	10.63893	-0.34658	-1.2446899	3.5745182	3.9593544	1	0.34659702	0.50363976	0.69053531	0.56691289	6	6	1	1	1	2	0	0	1.1435173	1.2613411	-1.1435173	-1.2613411	0.25686762	0.23611037	0.31399009	0.25950474	0	12.254904	27.728603	21.089579	0	2.2085397	0	0	20.648346	10.324173	14.708499	21.408051	0	0	24.509808	12.254904	24.509808	24.509808	0	0	0	0	0	13.566921	47.497971	15.535081	7.7675405	0.54351544	0.4539279	0.55324155	0.57766032	0.20609452	0.34689355	0.45648456	0.54607213	0.44675845	0.42233968	0.25039005	0.19917855	76.748222	72.317734	78.12162	92.03022	29.102001	55.265511	64.458847	86.997734	63.085449	67.285248	35.356846	31.732224	0.40000001	0.40000001	0.66666669	0.66666669	2.0402913	6.0714993	-41581.129	-51663.715	-184630.39	-246172.5	-112.35474	-68.8899	-9.3831501	-10.9046	9.3831501	10.9046	-0.57612002	-1.28169	630.51788	852.42932	214.55222	414.6886	427.45859	466.78662	619.02496	823.38336	249.78767	384.44003	367.12866	436.20477	13.601581	31.784515	141.20706	159.31546	141.20706	159.31546	3	3	0	1	2.1365707	2.2584734	1	1	0.69999999	0	1.0904	1.293	25.385227	0	7.7454643	14.83108	0	0	25.385227	76.320236	27.047791	27.047791	0	0	0	0	70.572739	70.572739	0	0	5.2434282	2.7567475	3.5066099	4.0055699	23.862217	30.947832	25.385227	0	25.385227	76.320236	8.4290028	3.185575	0	2.7567475	70.572739	70.572739	7.7454643	7.7454643	0	0	1.9955703	1.9347379	1.4570894	1.6330873	0.264063	0.33884865	57.529999	83.120003	0.72192812	0.65002245	4.321928	4.5849624	2.1508632	2.2819316	6.3392239	6.8899331	141.20706	159.31546	171.52238	186.90221	123.75	135.75	146.84282	162.56578	0	0	0	0	73.901039	76.170105	14.708499	48.639549	40.700764	27.133842	4.1316624	4.733634	0.12891091	0.14361867	3.0399685	2.9683447	2.3863378	2.4274874	1.3811328	1.6398383	0.76460892	0.84196991	0.37496516	0.32915705	0.10444269	0.073528334	0.003713427	0.003252617	0	0	369.625	418.5	202.75	226.25	151.75	163.375	131.625	132.375	114	111.625	93.375	85.75	50.625	47.625	21	24.125	0.5	7.0887237	0.5	6.8738637	0.70710677	0.70710677	0.5	0.5	0.5	0.70710677	0.70710677	0.5	-2.1349969	-2.2728889	-2.1030979	-2.2499936	-2.0548558	-2.2314031	-5.5056005	-5.4909844	-5.1245027	-5.2129159	-5.0873437	-4.9392242	1.1524351	1.1661441	216.375	191.625	266	283	181.875	231.875	79.125	91.5	29	28.25	7.75	7	0.375	0.25	0	0	0.19686985	0.17750573	0.05887939	0.052880075	1.4700758	1.4815019	1.4189216	1.5059248	1.5765135	1.6592076	1.8721858	2.1005094	2.0826175	2.3891401	1.9935706	2.4459577	1.0258491	1.637305	0.1923407	0.90588033	0.5624491	0.45692596	1.5517383	1.4336166	2.2290576	2.0111544	2.5174792	2.5311062	2.5570891	3.0805688	3.3663187	4.1225567	4.9499621	4.9418616	0	0	1.2391664	1.2744392	265.80368	291.3046	329.375	371.25	701.75	769.375	412.75	482.625	210.5	260	85.375	95.375	29.875	29	7.75	7	0.375	0.25	0	0	485.375	577.75	146.75	199.625	28.625	28.125	6.25	3.875	0.875	0.75	0	0	0	0	138.12199	167.12	114	188	12	16	46	56
Sailcylic acid	3-nitrobenzoic acid	No	OP	O=C(O)c1c(O)cccc1	O=[N+]([O-])c1cc(C(=O)O)ccc1	2.2092648	3.3179007	-44749.195	-56512.535	-188477.86	-246337.03	-113.93039	-62.5326	-9.4849396	-10.97054	9.4849396	10.97054	-0.57546002	-1.46244	18.726757	19.961966	297.78552	319.88965	297.78552	319.88965	1	1	1	1	0	0	0	0	3	2	6	6	16	17	3	2	6	4	10	12	6	7	24.083853	30.225744	1.5052408	1.7779849	7	7	0	0	0	6	5	0	0	1	3	4	0	0	0	2.4522195	2.4419808	-2.1709793	-2.1325345	-0.62934113	-0.60297489	0.68945879	0.66774911	2.1936312	2.246711	-2.1012006	-2.1157587	-0.55085629	-0.52026588	0.7430222	0.73094034	2.3323722	2.3240469	-1.8643987	-1.8773893	-0.4516463	-0.44095275	0.82462782	0.80073094	2.4917603	2.4975996	7.517242	7.6800351	1	2	0.1	0.16666667	6	6	16	17	1	2	10	12	1	1	1	2	0.1	0.16666667	9	9	0	0	7.5604777	9.1378279	5.1120768	5.9285731	3.809401	3.809401	4.5604777	4.5604777	4.7152143	5.6090608	2.728688	3.0878534	2.0773504	2.0713673	2.9831634	2.9663265	0	0	0	0	1.1161374	1.2276951	0.80527097	0.89415747	5	6	9.8512259	30.820707	5.6355033	7.124001	-14.146286	2.9053838	-8.6827421	12.996028	9.16E-07	-1.11E-14	0	0	2.94E+10	5.45E+11	-2.8619123	-3.4078498	2.94E+10	5.45E+11	-11.879991	-12.262068	3.4456532	3.0656977	17.286829	13.737476	9.4528112	7.6349802	5.4635439	10.090644	-0.75821775	-0.71262687	-0.48944166	-0.46935239	0.15040919	0.14153688	1.9886007	2.0649443	-0.85426527	-0.85437024	-0.35058248	-0.35036027	0.1821873	0.19577299	2.1185956	2.1428103	-0.42783704	-0.49121353	-0.23844305	-0.22698547	0.25775439	0.23925696	2.2727766	2.3130014	0.017509794	0	3.0430934	5.1219287	6.6146646	5.8744531	1.6588919	2.9842839	0.64015943	1.1375784	0.90837193	1.4041466	-1.2585945	-2.000941	0	0	4.4170513	5.3978744	3.6347482	4.1086416	-1.0069259	-0.99786597	4.9767804	4.3301258	14	14	1.1925596	1.0153724	2.792654	3.6662633	8.1000004	10.083333	3.4082839	4.296875	1.9911112	2.7777777	5.5951948	6.7430162	2.2441437	2.7548637	1.2599444	1.7222602	1.2556422	1.5480075	3	5	2	1	0	0	1.273	1.5549999	-0.99233001	-2.14451	1.5429585	4.4463406	-44891.316	-56674.18	-187387.88	-244828.23	-114.00329	-49.441441	-9.2571297	-10.68432	9.2571297	10.68432	-0.34658	-1.50894	3.5745182	3.955616	1	0.34659702	0.24543263	0.69053531	0.75456738	6	6	1	1	1	2	0	0	1.1435173	1.2066463	-1.1435173	-1.2066463	0.25686762	0.2415372	0.31399009	0.27140298	0	24.509808	27.728603	23.298119	0	0	0	0	20.648346	10.324173	14.708499	21.408051	0	0	24.509808	12.254904	24.509808	12.254904	0	0	0	0	0	13.566921	47.497971	15.535081	7.7675405	0.54351544	0.4539279	0.55324155	0.50073808	0.20609452	0.34689355	0.45648456	0.54607213	0.44675845	0.49926195	0.25039005	0.19917855	76.748222	72.317734	78.12162	79.775314	29.102001	55.265511	64.458847	86.997734	63.085449	79.540146	35.356846	31.732224	0.40000001	0.5	0.66666669	1	2.0402913	3.3706806	-41581.129	-51668.234	-184630.39	-239102.72	-112.35474	-73.060822	-9.3831501	-10.94373	9.3831501	10.94373	-0.57612002	-1.4852	630.51788	1093.5754	214.55222	268.39908	427.45859	825.17633	619.02496	1093.5754	249.78767	271.76022	367.12866	821.81525	13.601581	0	141.20706	159.31546	141.20706	159.31546	3	3	0	1	2.1365707	2.5580566	1	1	0.69999999	0.75	1.0904	1.293	25.385227	0	7.7454643	14.83108	0	0	25.385227	76.320236	27.047791	27.047791	0	0	0	0	70.572739	70.572739	0	0	5.2434282	2.7567475	3.5066099	4.0055699	23.862217	30.947832	25.385227	0	25.385227	76.320236	8.4290028	3.185575	0	2.7567475	70.572739	70.572739	7.7454643	7.7454643	0	0	1.9955703	2.1152375	1.4570894	1.5793339	0.264063	0	57.529999	83.120003	0.72192812	0.65002245	4.321928	4.5849624	2.1508632	2.4735358	6.3392239	6.8644905	141.20706	159.31546	171.52238	186.90221	123.75	136.125	146.84282	163.06297	0	0	0	0	73.901039	76.170105	14.708499	48.639549	40.700764	27.133842	4.1316624	3.2753377	0.12891091	0.15226351	3.0399685	3.0238528	2.3863378	2.639766	1.3811328	1.9439275	0.76460892	0.7341072	0.37496516	0.31604984	0.10444269	0.10906146	0.003713427	0.020932784	0	0	369.625	460.25	202.75	262.625	151.75	185	131.625	146.25	114	118.5	93.375	93.625	50.625	66.875	21	44.75	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.5	0.5	0.5	1	0.70710677	0.5	-2.1349969	-2.3460646	-2.1030979	-2.3408315	-2.0548558	-2.3273988	-5.5056005	-5.8162389	-5.1245027	-5.7057824	-5.0873437	-5.6180167	1.1524351	1.1805353	216.375	219	266	314.375	181.875	246.375	79.125	82.875	29	28.75	7.75	10	0.375	1.875	0	0	0.19686985	0.15945946	0.05887939	0.068376072	1.4700758	0.70992792	1.4189216	0.65453178	1.5765135	0.68254882	1.8721858	0.78135705	2.0826175	0.88077247	1.9935706	0.78107303	1.0258491	0.51429343	0.1923407	0.61047041	0.5624491	0.27809304	1.5517383	0.56661576	2.2290576	0.93701535	2.5174792	1.9095407	2.5570891	2.6019382	3.3663187	3.4157531	4.9499621	3.7768512	0	0	1.2391664	1.2615823	265.80368	296.15588	329.375	373.625	701.75	822.75	412.75	529.125	210.5	276.5	85.375	86.75	29.875	29.5	7.75	10	0.375	1.875	0	0	485.375	603.75	146.75	214.75	28.625	30.125	6.25	3.875	0.875	0.75	0	0	0	0	138.12199	167.12	114	197	12	15	46	56
Sailcylic acid	4-nitrobenzoic acid	No	OP	O=C(O)c1c(O)cccc1	O=[N+]([O-])c1ccc(C(=O)O)cc1	2.2092648	3.4239056	-44749.195	-56511.996	-188477.86	-244269.45	-113.93039	-61.994289	-9.4849396	-10.89753	9.4849396	10.89753	-0.57546002	-1.73095	18.726757	19.961966	297.78552	321.18588	297.78552	321.18588	1	1	1	1	0	0	0	0	3	2	6	6	16	17	3	2	6	4	10	12	6	7	24.083853	30.225744	1.5052408	1.7779849	7	7	0	0	0	6	5	0	0	1	3	4	0	0	0	2.4522195	2.3313606	-2.1709793	-2.1332881	-0.62934113	-0.61680239	0.68945879	0.68517178	2.1936312	2.2399044	-2.1012006	-2.1139612	-0.55085629	-0.52472401	0.7430222	0.75765908	2.3323722	2.3236077	-1.8643987	-1.8764277	-0.4516463	-0.4641057	0.82462782	0.82216877	2.4917603	2.4956498	7.517242	7.6800351	1	2	0.1	0.16666667	6	6	16	17	1	2	10	12	1	1	1	2	0.1	0.16666667	9	9	0	0	7.5604777	9.1378279	5.1120768	5.9285731	3.809401	3.809401	4.5604777	4.5604777	4.7152143	5.6090608	2.728688	3.0878534	2.0773504	2.0713673	2.9831634	2.9663265	0	0	0	0	1.1161374	1.2154181	0.80527097	0.89415747	5	7	9.8512259	36.625065	5.6355033	7.1043973	-14.146286	9.0390482	-8.6827421	19.180468	9.16E-07	-2.77E-14	0	0	2.94E+10	1.97E+12	-2.8619123	-4.0104113	2.94E+10	1.97E+12	-11.879991	-12.274323	3.4456532	3.1228781	17.286829	13.744118	9.4528112	7.2173209	5.4635439	10.14142	-0.75821775	-0.69639415	-0.48944166	-0.46420157	0.15040919	0.13456658	1.9886007	2.0592437	-0.85426527	-0.85413015	-0.35058248	-0.32735738	0.1821873	0.19468829	2.1185956	2.1402073	-0.42783704	-0.49112451	-0.23844305	-0.23003867	0.25775439	0.24034032	2.2727766	2.3093266	0.017509794	0	3.0430934	5.1395617	6.6146646	5.9470911	1.6588919	3.0759397	0.64015943	1.1095557	0.90837193	1.3800148	-1.2585945	-1.9843236	0	0	4.4170513	5.401701	3.6347482	4.1091552	-1.0069259	-0.99738365	4.9767804	4.4188299	14	14	1.1925596	1.0183356	2.792654	3.5447857	8.1000004	10.083333	3.4082839	4.296875	1.9911112	2.7777777	5.5951948	6.7430162	2.2441437	2.7548637	1.2599444	1.7222602	1.2556422	1.5480075	3	5	2	1	0	0	1.273	1.518	-0.99233001	-2.14451	1.5429585	3.910464	-44891.316	-56675.496	-187387.88	-242876.14	-114.00329	-50.748821	-9.2571297	-10.61972	9.2571297	10.61972	-0.34658	-1.43768	3.5745182	3.955616	1	0.34659702	0.13843702	0.69053531	0.86156297	6	6	1	1	1	2	0	0	1.1435173	1.1885309	-1.1435173	-1.1885309	0.25686762	0.24504295	0.31399009	0.27554139	0	26.718348	27.728603	21.089579	0	0	0	0	20.648346	10.324173	14.708499	21.408051	0	0	24.509808	24.509808	24.509808	0	0	0	0	0	0	13.566921	47.497971	15.535081	7.7675405	0.54351544	0.4539279	0.55324155	0.50073808	0.20609452	0.34689355	0.45648456	0.54607213	0.44675845	0.49926195	0.25039005	0.19917855	76.748222	72.317734	78.12162	79.775314	29.102001	55.265511	64.458847	86.997734	63.085449	79.540146	35.356846	31.732224	0.40000001	0.42857143	0.66666669	0.75	2.0402913	3.7504435	-41581.129	-51667.707	-184630.39	-236947.09	-112.35474	-72.882149	-9.3831501	-10.89008	9.3831501	10.89008	-0.57612002	-1.69427	630.51788	1226.1533	214.55222	169.74501	427.45859	1056.4083	619.02496	1226.1533	249.78767	351.8157	367.12866	874.33759	13.601581	0	141.20706	159.31546	141.20706	159.31546	3	4	0	0	2.1365707	2.708683	1	1	0.69999999	0	1.0904	1.293	25.385227	0	7.7454643	14.83108	0	0	25.385227	76.320236	27.047791	27.047791	0	0	0	0	70.572739	70.572739	0	0	5.2434282	2.7567475	3.5066099	4.0055699	23.862217	30.947832	25.385227	0	25.385227	76.320236	8.4290028	3.185575	0	2.7567475	70.572739	70.572739	7.7454643	7.7454643	0	0	1.9955703	2.3501408	1.4570894	1.33769	0.264063	0	57.529999	83.120003	0.72192812	0.65002245	4.321928	4.5849624	2.1508632	2.6133058	6.3392239	6.8320513	141.20706	159.31546	171.52238	186.90221	123.75	137.5	146.84282	162.22215	0	0	0	0	73.901039	76.170105	14.708499	48.639549	40.700764	27.133842	4.1316624	2.8021433	0.12891091	0.17614825	3.0399685	3.0802639	2.3863378	2.7987235	1.3811328	2.2440007	0.76460892	0.69288176	0.37496516	0.25789443	0.10444269	0.047577064	0.003713427	0.005552572	0	0	369.625	448.5	202.75	259.125	151.75	182.75	131.625	138	114	103.375	93.375	81.375	50.625	62.375	21	46.625	0.5	0.5	0.5	0.5	0.70710677	1	0.5	1	0.5	1.118034	0.70710677	0.5	-2.1349969	-2.3162749	-2.1030979	-2.3135495	-2.0548558	-2.3052547	-5.5056005	-5.3163619	-5.1245027	-5.2465367	-5.0873437	-5.1376472	1.1524351	1.1819232	216.375	232.875	266	346.875	181.875	270.875	79.125	72.125	29	22.5	7.75	3.375	0.375	0.625	0	0	0.19686985	0.12859097	0.05887939	0.025362318	1.4700758	0.52892375	1.4189216	0.50073993	1.5765135	0.42470616	1.8721858	0.30174422	2.0826175	0.28244919	1.9935706	0.24912761	1.0258491	0.41721895	0.1923407	0.64258498	0.5624491	0.1815457	1.5517383	0.15522556	2.2290576	0.24244481	2.5174792	1.3889649	2.5570891	2.397295	3.3663187	4.231811	4.9499621	6.3769078	0	0	1.2391664	1.2547381	265.80368	293.98566	329.375	368.875	701.75	843.625	412.75	569.875	210.5	295.5	85.375	76	29.875	23.5	7.75	3.5	0.375	0.625	0	0	485.375	610.75	146.75	223	28.625	24.625	6.25	3.875	0.875	1	0	0.125	0	0	138.12199	167.12	114	206	12	15	46	56
Sailcylic acid	2-hydroxybenzoic acid	Yes	OP	O=C(O)c1c(O)cccc1	O=C(O)c1c(O)cccc1	2.2092648	2.2092648	-44749.195	-44749.195	-188477.86	-188477.86	-113.93039	-113.93039	-9.4849396	-9.4849396	9.4849396	9.4849396	-0.57546002	-0.57546002	18.726757	18.726757	297.78552	297.78552	297.78552	297.78552	1	1	1	1	0	0	0	0	3	3	6	6	16	16	3	3	6	6	10	10	6	6	24.083853	24.083853	1.5052408	1.5052408	7	7	0	0	0	6	6	0	0	0	3	3	0	0	0	2.4522195	2.4522195	-2.1709793	-2.1709793	-0.62934113	-0.62934113	0.68945879	0.68945879	2.1936312	2.1936312	-2.1012006	-2.1012006	-0.55085629	-0.55085629	0.7430222	0.7430222	2.3323722	2.3323722	-1.8643987	-1.8643987	-0.4516463	-0.4516463	0.82462782	0.82462782	2.4917603	2.4917603	7.517242	7.517242	1	1	0.1	0.1	6	6	16	16	1	1	10	10	1	1	1	1	0.1	0.1	9	9	0	0	7.5604777	7.5604777	5.1120768	5.1120768	3.809401	3.809401	4.5604777	4.5604777	4.7152143	4.7152143	2.728688	2.728688	2.0773504	2.0773504	2.9831634	2.9831634	0	0	0	0	1.1161374	1.1161374	0.80527097	0.80527097	5	5	9.8512259	9.8512259	5.6355033	5.6355033	-14.146286	-14.146286	-8.6827421	-8.6827421	9.16E-07	9.16E-07	0	0	2.94E+10	2.94E+10	-2.8619123	-2.8619123	2.94E+10	2.94E+10	-11.879991	-11.879991	3.4456532	3.4456532	17.286829	17.286829	9.4528112	9.4528112	5.4635439	5.4635439	-0.75821775	-0.75821775	-0.48944166	-0.48944166	0.15040919	0.15040919	1.9886007	1.9886007	-0.85426527	-0.85426527	-0.35058248	-0.35058248	0.1821873	0.1821873	2.1185956	2.1185956	-0.42783704	-0.42783704	-0.23844305	-0.23844305	0.25775439	0.25775439	2.2727766	2.2727766	0.017509794	0.017509794	3.0430934	3.0430934	6.6146646	6.6146646	1.6588919	1.6588919	0.64015943	0.64015943	0.90837193	0.90837193	-1.2585945	-1.2585945	0	0	4.4170513	4.4170513	3.6347482	3.6347482	-1.0069259	-1.0069259	4.9767804	4.9767804	14	14	1.1925596	1.1925596	2.792654	2.792654	8.1000004	8.1000004	3.4082839	3.4082839	1.9911112	1.9911112	5.5951948	5.5951948	2.2441437	2.2441437	1.2599444	1.2599444	1.2556422	1.2556422	3	3	2	2	0	0	1.273	1.273	-0.99233001	-0.99233001	1.5429585	1.5429585	-44891.316	-44891.316	-187387.88	-187387.88	-114.00329	-114.00329	-9.2571297	-9.2571297	9.2571297	9.2571297	-0.34658	-0.34658	3.5745182	3.5745182	0	0.34659702	0.34659702	0.69053531	0.69053531	6	6	1	1	1	1	0	0	1.1435173	1.1435173	-1.1435173	-1.1435173	0.25686762	0.25686762	0.31399009	0.31399009	0	0	27.728603	27.728603	0	0	0	0	20.648346	20.648346	14.708499	14.708499	0	0	24.509808	24.509808	24.509808	24.509808	0	0	0	0	0	13.566921	13.566921	15.535081	15.535081	0.54351544	0.54351544	0.55324155	0.55324155	0.20609452	0.20609452	0.45648456	0.45648456	0.44675845	0.44675845	0.25039005	0.25039005	76.748222	76.748222	78.12162	78.12162	29.102001	29.102001	64.458847	64.458847	63.085449	63.085449	35.356846	35.356846	0.40000001	0.40000001	0.66666669	0.66666669	2.0402913	2.0402913	-41581.129	-41581.129	-184630.39	-184630.39	-112.35474	-112.35474	-9.3831501	-9.3831501	9.3831501	9.3831501	-0.57612002	-0.57612002	630.51788	630.51788	214.55222	214.55222	427.45859	427.45859	619.02496	619.02496	249.78767	249.78767	367.12866	367.12866	13.601581	13.601581	141.20706	141.20706	141.20706	141.20706	3	3	0	0	2.1365707	2.1365707	1	1	0.69999999	0.69999999	1.0904	1.0904	25.385227	25.385227	7.7454643	7.7454643	0	0	25.385227	25.385227	27.047791	27.047791	0	0	0	0	70.572739	70.572739	0	0	5.2434282	5.2434282	3.5066099	3.5066099	23.862217	23.862217	25.385227	25.385227	25.385227	25.385227	8.4290028	8.4290028	0	0	70.572739	70.572739	7.7454643	7.7454643	0	0	1.9955703	1.9955703	1.4570894	1.4570894	0.264063	0.264063	57.529999	57.529999	0.72192812	0.72192812	4.321928	4.321928	2.1508632	2.1508632	6.3392239	6.3392239	141.20706	141.20706	171.52238	171.52238	123.75	123.75	146.84282	146.84282	0	0	0	0	73.901039	73.901039	14.708499	14.708499	40.700764	40.700764	4.1316624	4.1316624	0.12891091	0.12891091	3.0399685	3.0399685	2.3863378	2.3863378	1.3811328	1.3811328	0.76460892	0.76460892	0.37496516	0.37496516	0.10444269	0.10444269	0.003713427	0.003713427	0	0	369.625	369.625	202.75	202.75	151.75	151.75	131.625	131.625	114	114	93.375	93.375	50.625	50.625	21	21	0.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.1349969	-2.1349969	-2.1030979	-2.1030979	-2.0548558	-2.0548558	-5.5056005	-5.5056005	-5.1245027	-5.1245027	-5.0873437	-5.0873437	1.1524351	1.1524351	216.375	216.375	266	266	181.875	181.875	79.125	79.125	29	29	7.75	7.75	0.375	0.375	0	0	0.19686985	0.19686985	0.05887939	0.05887939	1.4700758	1.4700758	1.4189216	1.4189216	1.5765135	1.5765135	1.8721858	1.8721858	2.0826175	2.0826175	1.9935706	1.9935706	1.0258491	1.0258491	0.1923407	0.1923407	0.5624491	0.5624491	1.5517383	1.5517383	2.2290576	2.2290576	2.5174792	2.5174792	2.5570891	2.5570891	3.3663187	3.3663187	4.9499621	4.9499621	0	0	1.2391664	1.2391664	265.80368	265.80368	329.375	329.375	701.75	701.75	412.75	412.75	210.5	210.5	85.375	85.375	29.875	29.875	7.75	7.75	0.375	0.375	0	0	485.375	485.375	146.75	146.75	28.625	28.625	6.25	6.25	0.875	0.875	0	0	0	0	138.12199	138.12199	114	114	12	12	46	46
Sailcylic acid	3-hydroxybenzoic acid	No	OP	O=C(O)c1c(O)cccc1	O=C(O)c1cc(O)ccc1	2.2092648	2.8390241	-44749.195	-44746.445	-188477.86	-185038.89	-113.93039	-111.17833	-9.4849396	-9.5076303	9.4849396	9.5076303	-0.57546002	-0.58082002	18.726757	18.726757	297.78552	299.6662	297.78552	299.6662	1	1	1	1	0	0	0	0	3	3	6	6	16	16	3	3	6	6	10	10	6	6	24.083853	24.083853	1.5052408	1.5052408	7	7	0	0	0	6	6	0	0	0	3	3	0	0	0	2.4522195	2.3725212	-2.1709793	-2.1706212	-0.62934113	-0.63017851	0.68945879	0.6902262	2.1936312	2.1850998	-2.1012006	-2.1028779	-0.55085629	-0.55156702	0.7430222	0.75999343	2.3323722	2.3307672	-1.8643987	-1.8625317	-0.4516463	-0.46554083	0.82462782	0.82842892	2.4917603	2.4875474	7.517242	7.517242	1	1	0.1	0.1	6	6	16	16	1	1	10	10	1	1	1	1	0.1	0.1	9	9	0	0	7.5604777	7.5604777	5.1120768	5.1120768	3.809401	3.809401	4.5604777	4.5604777	4.7152143	4.6983771	2.728688	2.7227049	2.0773504	2.0713673	2.9831634	2.9663265	0	0	0	0	1.1161374	1.0994786	0.80527097	0.80527097	5	5	9.8512259	2.8016026	5.6355033	5.4474435	-14.146286	-19.48101	-8.6827421	-14.115073	9.16E-07	5.48E-15	0	0	2.94E+10	9.16E+09	-2.8619123	-3.4495621	2.94E+10	9.16E+09	-11.879991	-14.33236	3.4456532	3.3937416	17.286829	11.861645	9.4528112	8.075491	5.4635439	5.3659377	-0.75821775	-0.76410663	-0.48944166	-0.49608746	0.15040919	0.1732516	1.9886007	1.9832846	-0.85426527	-0.85417759	-0.35058248	-0.40398043	0.1821873	0.19417298	2.1185956	2.1149628	-0.42783704	-0.4296048	-0.23844305	-0.24104726	0.25775439	0.27034467	2.2727766	2.269201	0.017509794	0	3.0430934	3.1215293	6.6146646	6.6013584	1.6588919	1.8601425	0.64015943	0.6070686	0.90837193	0.87450016	-1.2585945	-1.2297851	0	0	4.4170513	4.4001555	3.6347482	3.6324797	-1.0069259	-0.99912733	4.9767804	4.6395445	14	14	1.1925596	1.0527486	2.792654	3.2449009	8.1000004	8.1000004	3.4082839	3.4082839	1.9911112	2.2857144	5.5951948	5.5951948	2.2441437	2.2441437	1.2599444	1.4463648	1.2556422	1.2556422	3	3	2	2	0	0	1.273	1.312	-0.99233001	-0.99233001	1.5429585	2.723069	-44891.316	-44890.02	-187387.88	-184430.08	-114.00329	-112.70806	-9.2571297	-9.2323599	9.2571297	9.2323599	-0.34658	-0.60861999	3.5745182	3.5707798	0	0.34659702	0.26277322	0.69053531	0.73722678	6	6	1	1	1	1	0	0	1.1435173	1.1050156	-1.1435173	-1.1050156	0.25686762	0.26363117	0.31399009	0.32561678	0	2.2085397	27.728603	25.520063	0	0	0	0	20.648346	20.648346	14.708499	14.708499	0	0	24.509808	36.764713	24.509808	12.254904	0	0	0	0	0	13.566921	13.566921	15.535081	15.535081	0.54351544	0.54351544	0.55324155	0.55324155	0.20609452	0.20609452	0.45648456	0.45648456	0.44675845	0.44675845	0.25039005	0.25039005	76.748222	76.748222	78.12162	78.12162	29.102001	29.102001	64.458847	64.458847	63.085449	63.085449	35.356846	35.356846	0.40000001	0.40000001	0.66666669	0.66666669	2.0402913	2.7731206	-41581.129	-41579.406	-184630.39	-180683.84	-112.35474	-110.63077	-9.3831501	-9.5241804	9.3831501	9.5241804	-0.57612002	-0.59915	630.51788	723.80609	214.55222	190.19685	427.45859	533.60925	619.02496	723.80609	249.78767	208.28195	367.12866	515.52417	13.601581	0	141.20706	141.20706	141.20706	141.20706	3	3	0	0	2.1365707	2.2891786	1	1	0.69999999	0	1.0904	1.0904	25.385227	25.385227	7.7454643	7.7454643	0	0	25.385227	25.385227	27.047791	27.047791	0	0	0	0	70.572739	70.572739	0	0	5.2434282	5.2434282	3.5066099	3.5066099	23.862217	23.862217	25.385227	25.385227	25.385227	25.385227	8.4290028	8.4290028	0	0	70.572739	70.572739	7.7454643	7.7454643	0	0	1.9955703	2.1080084	1.4570894	1.4566977	0.264063	0	57.529999	57.529999	0.72192812	0.72192812	4.321928	4.321928	2.1508632	2.2245147	6.3392239	6.3255587	141.20706	141.20706	171.52238	171.52238	123.75	125.625	146.84282	149.19888	0	0	0	0	73.901039	73.901039	14.708499	14.708499	40.700764	40.700764	4.1316624	3.5663154	0.12891091	0.13785452	3.0399685	3.062412	2.3863378	2.5383334	1.3811328	1.494061	0.76460892	0.70181119	0.37496516	0.34213299	0.10444269	0.10855518	0.003713427	0.005017896	0	0	369.625	377.75	202.75	215	151.75	155	131.625	130.5	114	110.5	93.375	90.875	50.625	56.125	21	29.125	0.5	0.5	0.5	6.5	0.70710677	6.5192022	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.1349969	-2.0596762	-2.1030979	-2.0423212	-2.0548558	-2.0259612	-5.5056005	-5.46488	-5.1245027	-5.2530823	-5.0873437	-5.2429376	1.1524351	1.1661102	216.375	213	266	269.25	181.875	182.5	79.125	68.875	29	28	7.75	7.875	0.375	0.5	0	0	0.19686985	0.1967742	0.05887939	0.062260535	1.4700758	1.049677	1.4189216	0.97983366	1.5765135	1.0842074	1.8721858	1.2758275	2.0826175	1.4623747	1.9935706	1.4710184	1.0258491	0.8534463	0.1923407	0.56801653	0.5624491	0.44627661	1.5517383	1.108584	2.2290576	1.7599983	2.5174792	2.2664952	2.5570891	2.4883437	3.3663187	3.1609869	4.9499621	5.3158832	0	0	1.2391664	1.2267995	265.80368	269.90964	329.375	331.125	701.75	721.125	412.75	435.125	210.5	210.125	85.375	76.5	29.875	30.5	7.75	8.125	0.375	0.5	0	0	485.375	508.125	146.75	165.875	28.625	27.625	6.25	7.625	0.875	2.5	0	0.25	0	0	138.12199	138.12199	114	117	12	11	46	46
Sailcylic acid	4-hydroxybenzoic acid	No	OP	O=C(O)c1c(O)cccc1	O=C(O)c1ccc(O)cc1	2.2092648	1.9462641	-44749.195	-44748.18	-188477.86	-184306.38	-113.93039	-112.91412	-9.4849396	-9.60781	9.4849396	9.60781	-0.57546002	-0.48146999	18.726757	18.726757	297.78552	301.81879	297.78552	301.81879	1	1	1	1	0	0	0	0	3	3	6	6	16	16	3	3	6	6	10	10	6	6	24.083853	24.083853	1.5052408	1.5052408	7	7	0	0	0	6	6	0	0	0	3	3	0	0	0	2.4522195	2.3101141	-2.1709793	-2.1704814	-0.62934113	-0.64125836	0.68945879	0.70453465	2.1936312	2.1825616	-2.1012006	-2.103312	-0.55085629	-0.53807992	0.7430222	0.80591482	2.3323722	2.3302937	-1.8643987	-1.8619499	-0.4516463	-0.49986199	0.82462782	0.85431087	2.4917603	2.4863067	7.517242	7.517242	1	1	0.1	0.1	6	6	16	16	1	1	10	10	1	1	1	1	0.1	0.1	9	9	0	0	7.5604777	7.5604777	5.1120768	5.1120768	3.809401	3.809401	4.5604777	4.5604777	4.7152143	4.6983771	2.728688	2.7227049	2.0773504	2.0713673	2.9831634	2.9663265	0	0	0	0	1.1161374	1.0983857	0.80527097	0.80527097	5	6	9.8512259	6.2560349	5.6355033	5.5695858	-14.146286	-16.003515	-8.6827421	-10.624135	9.16E-07	7.13E-14	0	0	2.94E+10	1.45E+09	-2.8619123	-2.6427453	2.94E+10	1.45E+09	-11.879991	-14.307468	3.4456532	3.3848412	17.286829	11.998507	9.4528112	7.9257431	5.4635439	5.3793807	-0.75821775	-0.76520085	-0.48944166	-0.49077448	0.15040919	0.15806064	1.9886007	1.9810377	-0.85426527	-0.85407144	-0.35058248	-0.3547875	0.1821873	0.16445385	2.1185956	2.1131144	-0.42783704	-0.4296844	-0.23844305	-0.23703328	0.25775439	0.25962123	2.2727766	2.2674515	0.017509794	0	3.0430934	3.1222901	6.6146646	6.7117357	1.6588919	1.9519131	0.64015943	0.58162862	0.90837193	0.85147381	-1.2585945	-1.2127537	0	0	4.4170513	4.4138756	3.6347482	3.6343219	-1.0069259	-0.99062496	4.9767804	5.2714386	14	14	1.1925596	1.1828648	2.792654	2.3891377	8.1000004	8.1000004	3.4082839	3.4082839	1.9911112	2.2857144	5.5951948	5.5951948	2.2441437	2.2441437	1.2599444	1.4463648	1.2556422	1.2556422	3	3	2	2	0	0	1.273	1.275	-0.99233001	-0.99233001	1.5429585	1.9109356	-44891.316	-44891.781	-187387.88	-183665.55	-114.00329	-114.46594	-9.2571297	-9.3487902	9.2571297	9.3487902	-0.34658	-0.53271002	3.5745182	3.5707798	0	0.34659702	0.17094104	0.69053531	0.82905895	6	6	1	1	1	1	0	0	1.1435173	1.1020565	-1.1435173	-1.1020565	0.25686762	0.26426756	0.31399009	0.32650965	0	2.2085397	27.728603	25.520063	0	0	0	0	20.648346	20.648346	14.708499	14.708499	0	0	24.509808	49.019615	24.509808	0	0	0	0	0	0	13.566921	13.566921	15.535081	15.535081	0.54351544	0.54351544	0.55324155	0.55324155	0.20609452	0.20609452	0.45648456	0.45648456	0.44675845	0.44675845	0.25039005	0.25039005	76.748222	76.748222	78.12162	78.12162	29.102001	29.102001	64.458847	64.458847	63.085449	63.085449	35.356846	35.356846	0.40000001	0.5	0.66666669	1	2.0402913	1.9509354	-41581.129	-41580.711	-184630.39	-179973.73	-112.35474	-111.9367	-9.3831501	-9.5935497	9.3831501	9.5935497	-0.57612002	-0.49816	630.51788	772.58942	214.55222	132.06725	427.45859	640.52216	619.02496	772.58942	249.78767	231.91406	367.12866	540.67535	13.601581	0	141.20706	141.20706	141.20706	141.20706	3	3	0	0	2.1365707	2.3650644	1	1	0.69999999	0.69999999	1.0904	1.0904	25.385227	25.385227	7.7454643	7.7454643	0	0	25.385227	25.385227	27.047791	27.047791	0	0	0	0	70.572739	70.572739	0	0	5.2434282	5.2434282	3.5066099	3.5066099	23.862217	23.862217	25.385227	25.385227	25.385227	25.385227	8.4290028	8.4290028	0	0	70.572739	70.572739	7.7454643	7.7454643	0	0	1.9955703	2.2261798	1.4570894	1.3198532	0.264063	0	57.529999	57.529999	0.72192812	0.72192812	4.321928	4.321928	2.1508632	2.3442218	6.3392239	6.3056221	141.20706	141.20706	171.52238	171.52238	123.75	125.75	146.84282	149.03252	0	0	0	0	73.901039	73.901039	14.708499	14.708499	40.700764	40.700764	4.1316624	2.4117165	0.12891091	0.15394704	3.0399685	3.1048694	2.3863378	2.7387249	1.3811328	1.6164911	0.76460892	0.68607146	0.37496516	0.28325644	0.10444269	0.068641849	0.003713427	0.004217042	0	0	369.625	368.75	202.75	213.5	151.75	153.625	131.625	125.25	114	101.625	93.375	81.25	50.625	55.25	21	31	0.5	0.5	0.5	6.5	0.70710677	6.5192022	0.5	1.118034	0.5	1	0.70710677	0.5	-2.1349969	-2.0457997	-2.1030979	-2.0325243	-2.0548558	-2.0230308	-5.5056005	-5.2618818	-5.1245027	-5.1788659	-5.0873437	-5.0612154	1.1524351	1.1655921	216.375	221.625	266	297.75	181.875	186	79.125	62.625	29	23	7.75	5.125	0.375	0.5	0	0	0.19686985	0.15947925	0.05887939	0.041916169	1.4700758	0.52295333	1.4189216	0.56555277	1.5765135	0.60903949	1.8721858	0.61203992	2.0826175	0.68574673	1.9935706	0.67236489	1.0258491	0.55517715	0.1923407	0.67586619	0.5624491	0.17141619	1.5517383	0.43332669	2.2290576	0.93094522	2.5174792	1.3895357	2.5570891	1.8079216	3.3663187	2.7622209	4.9499621	5.6503105	0	0	1.2391664	1.2242482	265.80368	268.43005	329.375	328.625	701.75	732.625	412.75	462.625	210.5	214.125	85.375	70	29.875	24.5	7.75	5.25	0.375	0.5	0	0	485.375	511	146.75	164.875	28.625	28.125	6.25	7.375	0.875	1.5	0	0.125	0	0	138.12199	138.12199	114	120	12	11	46	46
Sailcylic acid	2-fluorobenzoic acid	No	OP	O=C(O)c1c(O)cccc1	Fc1c(C(=O)O)cccc1	2.2092648	3.5717735	-44749.195	-48221.813	-188477.86	-191094.77	-113.93039	-109.65884	-9.4849396	-9.9384804	9.4849396	9.9384804	-0.57546002	-0.72428	18.726757	17.814964	297.78552	292.99442	297.78552	292.99442	1	1	1	1	0	0	0	0	3	2	6	6	16	15	3	2	6	4	10	10	6	7	24.083853	25.342234	1.5052408	1.6894822	7	7	0	0	1	6	5	0	0	0	3	2	0	0	0	2.4522195	2.4522195	-2.1709793	-2.1363075	-0.62934113	-0.64855653	0.68945879	0.67737442	2.1936312	2.1923816	-2.1012006	-2.115344	-0.55085629	-0.52190381	0.7430222	0.78134865	2.3323722	2.2570982	-1.8643987	-1.8477132	-0.4516463	-0.46572989	0.82462782	0.83215553	2.4917603	2.4719689	7.517242	7.6270351	1	1	0.1	0.1	6	6	16	15	1	1	10	10	1	1	1	1	0.1	0.1	9	8	0	0	7.5604777	7.5604777	5.1120768	5.0428276	3.809401	3.809401	4.5604777	4.5604777	4.7152143	4.7152143	2.728688	2.6940634	2.0773504	2.0773504	2.9831634	2.9831634	0	0	0	0	1.1161374	1.1449479	0.80527097	0.84333068	5	5	9.8512259	9.7888842	5.6355033	5.6225281	-14.146286	-13.546141	-8.6827421	-5.9350109	9.16E-07	0.000302362	0	0	2.94E+10	1.16E+12	-2.8619123	-2.1986952	2.94E+10	1.16E+12	-11.879991	-9.9654894	3.4456532	3.0358975	17.286829	13.035922	9.4528112	7.0651665	5.4635439	7.6111298	-0.75821775	-0.73418385	-0.48944166	-0.45513391	0.15040919	0.098670796	1.9886007	1.9634243	-0.85426527	-0.85425341	-0.35058248	-0.30614787	0.1821873	0.22882183	2.1185956	2.0450544	-0.42783704	-0.40479973	-0.23844305	-0.22427261	0.25775439	0.21918669	2.2727766	2.2342744	0.017509794	4.38E-08	3.0430934	2.5859711	6.6146646	4.9909692	1.6588919	2.0728431	0.64015943	1.258094	0.90837193	1.5438982	-1.2585945	-1.7199037	0	0	4.4170513	4.3627906	3.6347482	3.4875305	-1.0069259	-0.99850035	4.9767804	4.1766448	14	14	1.1925596	1.0113137	2.792654	3.8765707	8.1000004	8.1000004	3.4082839	3.4082839	1.9911112	1.9911112	5.5951948	5.4760385	2.2441437	2.1897676	1.2599444	1.2263077	1.2556422	1.1991251	3	2	2	1	0	0	1.273	1.734	-0.99233001	-1.64926	1.5429585	3.7041655	-44891.316	-48182.938	-187387.88	-190225.47	-114.00329	-110.5838	-9.2571297	-9.8157701	9.2571297	9.8157701	-0.34658	-0.76341999	3.5745182	3.5022712	0	0.34659702	0.35098252	0.69053531	0.64901757	6	6	1	1	1	1	0	0	1.1435173	0.98304206	-1.1435173	-0.98304206	0.25686762	0.29909348	0.31399009	0.33306968	0	0	27.728603	19.270084	0	9.0208454	0	0	20.648346	10.324173	14.708499	14.708499	0	0	24.509808	24.509808	24.509808	24.509808	0	0	0	0	11.908636	13.566921	13.566921	15.535081	7.7675405	0.54351544	0.5701943	0.55324155	0.60671842	0.20609452	0.24518032	0.45648456	0.4298057	0.44675845	0.39328158	0.25039005	0.18462536	76.748222	77.310547	78.12162	82.262711	29.102001	33.243095	64.458847	58.275768	63.085449	53.323601	35.356846	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	2.0402913	3.5102615	-41581.129	-44598.461	-184630.39	-184929.5	-112.35474	-106.93041	-9.3831501	-10.14955	9.3831501	10.14955	-0.57612002	-0.79751003	630.51788	639.79236	214.55222	224.55592	427.45859	415.23648	619.02496	639.79236	249.78767	248.80649	367.12866	388.52008	13.601581	2.4658139	141.20706	135.58632	141.20706	135.58632	3	3	0	0	2.1365707	2.1368809	1	1	0.69999999	0.69999999	1.0904	1.5239	25.385227	0	7.7454643	7.7454643	0	9.1210184	25.385227	25.385227	27.047791	27.047791	0	0	0	0	70.572739	70.572739	0	0	5.2434282	14.960114	3.5066099	3.3359301	23.862217	23.862217	25.385227	14.960114	25.385227	34.506245	8.4290028	3.185575	0	0	70.572739	70.572739	7.7454643	7.7454643	0	0	1.9955703	2.0368905	1.4570894	1.3882616	0.264063	0.000426387	57.529999	37.299999	0.72192812	0.72192812	4.321928	4.321928	2.1508632	2.1508632	6.3392239	6.3392239	141.20706	135.58632	171.52238	166.14241	123.75	122.375	146.84282	145.16074	0	0	0	0	73.901039	86.372002	14.708499	14.708499	40.700764	27.133842	4.1316624	5.1482549	0.12891091	0.18801424	3.0399685	3.005841	2.3863378	2.3081424	1.3811328	1.4474674	0.76460892	0.71343935	0.37496516	0.24446034	0.10444269	0.061988842	0.003713427	0.00883751	0	0	369.625	364.125	202.75	197.875	151.75	147.5	131.625	127.75	114	110.625	93.375	87.5	50.625	43.875	21	21.75	0.5	0.5	0.5	6.5192022	0.70710677	6.5383482	0.5	1.118034	0.5	0.70710677	0.70710677	0.5	-2.1349969	-2.025424	-2.1030979	-2.0213542	-2.0548558	-2.0208437	-5.5056005	-5.3025527	-5.1245027	-5.250453	-5.0873437	-5.1961884	1.1524351	1.1511935	216.375	192.75	266	256.875	181.875	178.25	79.125	66	29	19.5	7.75	4.625	0.375	0.75	0	0	0.19686985	0.13559322	0.05887939	0.036203522	1.4700758	1.5293995	1.4189216	1.4493333	1.5765135	1.6374543	1.8721858	1.9597934	2.0826175	2.1422534	1.9935706	2.0369756	1.0258491	0.94104624	0.1923407	0.77318722	0.5624491	0.54732639	1.5517383	1.6216826	2.2290576	2.2356074	2.5174792	2.8066139	2.5570891	3.5671251	3.3663187	4.6777091	4.9499621	5.0500412	0	0	1.2391664	1.2318112	265.80368	261.80963	329.375	322.5	701.75	662.25	412.75	380.875	210.5	194.125	85.375	69.625	29.875	20	7.75	4.625	0.375	0.75	0	0	485.375	469.5	146.75	124	28.625	15.875	6.25	3.625	0.875	0.5	0	0	0	0	138.12199	140.11299	114	114	12	12	46	46
Sailcylic acid	3-fluorobenzoic acid	No	OP	O=C(O)c1c(O)cccc1	Fc1cc(C(=O)O)ccc1	2.2092648	2.7588096	-44749.195	-48224.105	-188477.86	-187610.88	-113.93039	-111.95262	-9.4849396	-9.9506302	9.4849396	9.9506302	-0.57546002	-0.75435001	18.726757	17.814964	297.78552	296.91403	297.78552	296.91403	1	1	1	1	0	0	0	0	3	2	6	6	16	15	3	2	6	4	10	10	6	7	24.083853	25.342234	1.5052408	1.6894822	7	7	0	0	1	6	5	0	0	0	3	2	0	0	0	2.4522195	2.3725212	-2.1709793	-2.1381588	-0.62934113	-0.65131921	0.68945879	0.67745996	2.1936312	2.1840715	-2.1012006	-2.1111095	-0.55085629	-0.52545899	0.7430222	0.79445976	2.3323722	2.2575018	-1.8643987	-1.8475949	-0.4516463	-0.4656294	0.82462782	0.83216125	2.4917603	2.4722297	7.517242	7.6270351	1	1	0.1	0.1	6	6	16	15	1	1	10	10	1	1	1	1	0.1	0.1	9	8	0	0	7.5604777	7.5604777	5.1120768	5.0428276	3.809401	3.809401	4.5604777	4.5604777	4.7152143	4.6983771	2.728688	2.6880803	2.0773504	2.0713673	2.9831634	2.9663265	0	0	0	0	1.1161374	1.1472917	0.80527097	0.84333068	5	5	9.8512259	7.71557	5.6355033	5.5147858	-14.146286	-14.059291	-8.6827421	-8.6335773	9.16E-07	0.000625788	0	0	2.94E+10	7.35E+09	-2.8619123	-2.6109505	2.94E+10	7.35E+09	-11.879991	-8.1731081	3.4456532	2.8957577	17.286829	10.782965	9.4528112	7.9379778	5.4635439	5.4257135	-0.75821775	-0.72163403	-0.48944166	-0.46268457	0.15040919	0.10673767	1.9886007	1.9602948	-0.85426527	-0.85412097	-0.35058248	-0.30538699	0.1821873	0.24338162	2.1185956	2.0452645	-0.42783704	-0.40541816	-0.23844305	-0.22428694	0.25775439	0.21918418	2.2727766	2.2343802	0.017509794	1.13E-07	3.0430934	2.6463332	6.6146646	5.2190413	1.6588919	2.3515117	0.64015943	1.1821883	0.90837193	1.4543204	-1.2585945	-1.6537409	0	0	4.4170513	4.3519249	3.6347482	3.4860716	-1.0069259	-0.99716264	4.9767804	4.4541459	14	14	1.1925596	1.0196649	2.792654	3.4964387	8.1000004	8.1000004	3.4082839	3.4082839	1.9911112	2.2857144	5.5951948	5.4760385	2.2441437	2.1897676	1.2599444	1.4077512	1.2556422	1.1991251	3	2	2	1	0	0	1.273	1.773	-0.99233001	-1.64926	1.5429585	2.5570166	-44891.316	-48185.258	-187387.88	-186910.69	-114.00329	-112.90647	-9.2571297	-9.8275404	9.2571297	9.8275404	-0.34658	-0.65065002	3.5745182	3.4985328	0	0.34659702	0.25354403	0.69053531	0.74645615	6	6	1	1	1	1	0	0	1.1435173	0.93940121	-1.1435173	-0.93940121	0.25686762	0.31011641	0.31399009	0.34861428	0	2.2085397	27.728603	17.061544	0	9.0208454	0	0	20.648346	10.324173	14.708499	14.708499	0	0	24.509808	36.764713	24.509808	12.254904	0	0	0	0	11.908636	13.566921	13.566921	15.535081	7.7675405	0.54351544	0.5701943	0.55324155	0.60671842	0.20609452	0.24518032	0.45648456	0.4298057	0.44675845	0.39328158	0.25039005	0.18462536	76.748222	77.310547	78.12162	82.262711	29.102001	33.243095	64.458847	58.275768	63.085449	53.323601	35.356846	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	2.0402913	2.734513	-41581.129	-44600.344	-184630.39	-181687.03	-112.35474	-108.81251	-9.3831501	-10.16468	9.3831501	10.16468	-0.57612002	-0.82251	630.51788	743.23785	214.55222	188.4435	427.45859	554.79443	619.02496	743.23779	249.78767	343.15234	367.12866	398.17014	13.601581	1.9153807	141.20706	135.58632	141.20706	135.58632	3	3	0	0	2.1365707	2.3031631	1	1	0.69999999	0	1.0904	1.5239	25.385227	0	7.7454643	7.7454643	0	9.1210184	25.385227	25.385227	27.047791	27.047791	0	0	0	0	70.572739	70.572739	0	0	5.2434282	14.960114	3.5066099	3.3359301	23.862217	23.862217	25.385227	14.960114	25.385227	34.506245	8.4290028	3.185575	0	0	70.572739	70.572739	7.7454643	7.7454643	0	0	1.9955703	2.0484056	1.4570894	1.3794743	0.264063	0.000688231	57.529999	37.299999	0.72192812	0.72192812	4.321928	4.321928	2.1508632	2.2245147	6.3392239	6.3255587	141.20706	135.58632	171.52238	166.14241	123.75	122.125	146.84282	146.39922	0	0	0	0	73.901039	86.372002	14.708499	14.708499	40.700764	27.133842	4.1316624	4.8538713	0.12891091	0.17197098	3.0399685	3.0586987	2.3863378	2.540555	1.3811328	1.7358768	0.76460892	0.68097872	0.37496516	0.22886795	0.10444269	0.065369934	0.003713427	0.000932172	0	0	369.625	337.125	202.75	185	151.75	133.125	131.625	111.875	114	92	93.375	73.5	50.625	41.125	21	23.625	0.5	0.5	0.5	6.5	0.70710677	6.5192022	0.5	0.5	0.5	1	0.70710677	1.118034	-2.1349969	-2.0117712	-2.1030979	-2.0055261	-2.0548558	-2.0019245	-5.5056005	-5.2233052	-5.1245027	-4.9830217	-5.0873437	-4.9325185	1.1524351	1.1562792	216.375	221.625	266	309.375	181.875	207.75	79.125	63.625	29	17.75	7.75	5.125	0.375	0.125	0	0	0.19686985	0.14178404	0.05887939	0.046927374	1.4700758	1.2022094	1.4189216	1.1247599	1.5765135	1.3050123	1.8721858	1.5460664	2.0826175	1.6596867	1.9935706	1.5717483	1.0258491	0.84843987	0.1923407	0.82332677	0.5624491	0.56060904	1.5517383	1.1239061	2.2290576	1.5259557	2.5174792	2.6362422	2.5570891	4.0091686	3.3663187	4.8239865	4.9499621	5.6107435	0	0	1.2391664	1.2286075	265.80368	263.91666	329.375	324.25	701.75	693	412.75	436.25	210.5	221.625	85.375	67.625	29.875	18.875	7.75	5.25	0.375	0.125	0	0	485.375	471.375	146.75	126.875	28.625	13.875	6.25	4	0.875	1.125	0	0.125	0	0	138.12199	140.11299	114	117	12	11	46	46
Sailcylic acid	4-fluorobenzoic acid	No	OP	O=C(O)c1c(O)cccc1	Fc1ccc(C(=O)O)cc1	2.2092648	1.2798125	-44749.195	-48225.148	-188477.86	-186939	-113.93039	-112.99735	-9.4849396	-10.03742	9.4849396	10.03742	-0.57546002	-0.77661997	18.726757	17.814964	297.78552	296.60992	297.78552	296.60992	1	1	1	1	0	0	0	0	3	2	6	6	16	15	3	2	6	4	10	10	6	7	24.083853	25.342234	1.5052408	1.6894822	7	7	0	0	1	6	5	0	0	0	3	2	0	0	0	2.4522195	2.3101141	-2.1709793	-2.1387479	-0.62934113	-0.64731956	0.68945879	0.68122798	2.1936312	2.1815917	-2.1012006	-2.1100173	-0.55085629	-0.53844631	0.7430222	0.8084963	2.3323722	2.2576365	-1.8643987	-1.8475577	-0.4516463	-0.46555173	0.82462782	0.83218861	2.4917603	2.472306	7.517242	7.6270351	1	1	0.1	0.1	6	6	16	15	1	1	10	10	1	1	1	1	0.1	0.1	9	8	0	0	7.5604777	7.5604777	5.1120768	5.0428276	3.809401	3.809401	4.5604777	4.5604777	4.7152143	4.6983771	2.728688	2.6880803	2.0773504	2.0713673	2.9831634	2.9663265	0	0	0	0	1.1161374	1.154381	0.80527097	0.84333068	5	6	9.8512259	13.501907	5.6355033	5.5992026	-14.146286	-8.1875992	-8.6827421	-2.7631946	9.16E-07	7.51E-05	0	0	2.94E+10	1.95E+10	-2.8619123	-2.413111	2.94E+10	1.95E+10	-11.879991	-8.1007566	3.4456532	2.9608829	17.286829	10.824347	9.4528112	7.7049408	5.4635439	5.4244051	-0.75821775	-0.70597446	-0.48944166	-0.44709918	0.15040919	0.11224816	1.9886007	1.959313	-0.85426527	-0.85415035	-0.35058248	-0.31214628	0.1821873	0.22895479	2.1185956	2.0453751	-0.42783704	-0.40573141	-0.23844305	-0.22442247	0.25775439	0.21901943	2.2727766	2.2344239	0.017509794	1.48E-08	3.0430934	2.6693251	6.6146646	5.285675	1.6588919	2.4476423	0.64015943	1.151463	0.90837193	1.4324014	-1.2585945	-1.6386769	0	0	4.4170513	4.3606024	3.6347482	3.4872365	-1.0069259	-0.9959709	4.9767804	4.6069608	14	14	1.1925596	1.0265855	2.792654	3.2873797	8.1000004	8.1000004	3.4082839	3.4082839	1.9911112	2.2857144	5.5951948	5.4760385	2.2441437	2.1897676	1.2599444	1.4077512	1.2556422	1.1991251	3	2	2	1	0	0	1.273	1.7359999	-0.99233001	-1.64926	1.5429585	1.2538329	-44891.316	-48184.191	-187387.88	-186299.98	-114.00329	-111.83905	-9.2571297	-9.9239998	9.2571297	9.9239998	-0.34658	-0.90851998	3.5745182	3.4985328	0	0.34659702	0.16581666	0.69053531	0.83418334	6	6	1	1	1	1	0	0	1.1435173	0.93617487	-1.1435173	-0.93617487	0.25686762	0.31109351	0.31399009	0.34981659	0	2.2085397	27.728603	17.061544	0	9.0208454	0	0	20.648346	10.324173	14.708499	14.708499	0	0	24.509808	49.019615	24.509808	0	0	0	0	0	11.908636	13.566921	13.566921	15.535081	7.7675405	0.54351544	0.5701943	0.55324155	0.60671842	0.20609452	0.24518032	0.45648456	0.4298057	0.44675845	0.39328158	0.25039005	0.18462536	76.748222	77.310547	78.12162	82.262711	29.102001	33.243095	64.458847	58.275768	63.085449	53.323601	35.356846	25.032671	0.40000001	0.5	0.66666669	1	2.0402913	1.2300187	-41581.129	-44600.992	-184630.39	-181037.22	-112.35474	-109.4613	-9.3831501	-10.21745	9.3831501	10.21745	-0.57612002	-0.82739002	630.51788	793.34906	214.55222	131.55049	427.45859	661.79858	619.02496	793.34906	249.78767	654.57642	367.12866	137.09248	13.601581	1.6801511	141.20706	135.58632	141.20706	135.58632	3	3	0	0	2.1365707	2.3795397	1	1	0.69999999	0.69999999	1.0904	1.5239	25.385227	0	7.7454643	7.7454643	0	9.1210184	25.385227	25.385227	27.047791	27.047791	0	0	0	0	70.572739	70.572739	0	0	5.2434282	14.960114	3.5066099	3.3359301	23.862217	23.862217	25.385227	14.960114	25.385227	34.506245	8.4290028	3.185575	0	0	70.572739	70.572739	7.7454643	7.7454643	0	0	1.9955703	2.062712	1.4570894	1.3615068	0.264063	0.000251138	57.529999	37.299999	0.72192812	0.72192812	4.321928	4.321928	2.1508632	2.3442218	6.3392239	6.3056221	141.20706	135.58632	171.52238	166.14241	123.75	121.375	146.84282	146.41153	0	0	0	0	73.901039	86.372002	14.708499	14.708499	40.700764	27.133842	4.1316624	4.5199099	0.12891091	0.18479002	3.0399685	3.0801761	2.3863378	2.6882861	1.3811328	1.8111663	0.76460892	0.62099952	0.37496516	0.21466331	0.10444269	0.059320621	0.003713427	0.002844139	0	0	369.625	333.5	202.75	187.875	151.75	133.125	131.625	108	114	86	93.375	66.25	50.625	42.375	21	23.875	0.5	0.5	0.5	6.5	0.70710677	6.5192022	0.5	1.118034	0.5	0.70710677	0.70710677	0.5	-2.1349969	-2.0114191	-2.1030979	-2.0016785	-2.0548558	-1.9963641	-5.5056005	-5.1852365	-5.1245027	-5.075253	-5.0873437	-5.0715823	1.1524351	1.1588001	216.375	226.875	266	324.625	181.875	209.125	79.125	54.625	29	15.875	7.75	4.375	0.375	0.375	0	0	0.19686985	0.12769952	0.05887939	0.041666668	1.4700758	0.1317993	1.4189216	0.10576729	1.5765135	0.16802034	1.8721858	0.12198638	2.0826175	0.1343191	1.9935706	0.21387638	1.0258491	0.53024578	0.1923407	0.9152056	0.5624491	0.52898407	1.5517383	0.60130906	2.2290576	0.93889904	2.5174792	2.8003414	2.5570891	4.4373584	3.3663187	5.1800461	4.9499621	5.7185602	0	0	1.2391664	1.2230924	265.80368	263.26709	329.375	322	701.75	701.25	412.75	453.625	210.5	223	85.375	58.375	29.875	17	7.75	4.5	0.375	0.375	0	0	485.375	474.375	146.75	129	28.625	13.875	6.25	3.75	0.875	1.125	0	0.125	0	0	138.12199	140.11299	114	120	12	11	46	46
Sailcylic acid	2-aminobenzoic acid	Yes	OP	O=C(O)c1c(O)cccc1	O=C(O)c1c(N)cccc1	2.2092648	1.8702676	-44749.195	-42454.48	-188477.86	-185919.45	-113.93039	-72.664513	-9.4849396	-8.6809797	9.4849396	8.6809797	-0.57546002	-0.24627	18.726757	19.691551	297.78552	305.10773	297.78552	305.10773	1	1	1	1	0	0	0	0	3	2	6	6	16	17	3	3	6	5	10	10	6	6	24.083853	28.183899	1.5052408	1.6578765	7	7	0	0	0	6	7	0	0	1	3	2	0	0	0	2.4522195	2.4522195	-2.1709793	-2.2257819	-0.62934113	-0.59424585	0.68945879	0.65435815	2.1936312	2.2051375	-2.1012006	-2.3451076	-0.55085629	-0.50715613	0.7430222	0.72391689	2.3323722	2.3097734	-1.8643987	-1.8886629	-0.4516463	-0.43132955	0.82462782	0.78920317	2.4917603	2.5302718	7.517242	7.950449	1	1	0.1	0.1	6	6	16	17	1	1	10	10	1	2	1	1	0.1	0.1	9	10	0	0	7.5604777	7.5604777	5.1120768	5.2422132	3.809401	3.809401	4.5604777	4.5604777	4.7152143	4.7152143	2.728688	2.7937562	2.0773504	2.0773504	2.9831634	2.9831634	0	0	0	0	1.1161374	1.0713906	0.80527097	0.77186263	5	5	9.8512259	11.882461	5.6355033	5.2541871	-14.146286	-12.142561	-8.6827421	-7.1354923	9.16E-07	7.66E-05	0	0	2.94E+10	1.76E+12	-2.8619123	-1.5653607	2.94E+10	1.76E+12	-11.879991	-13.181899	3.4456532	4.1367579	17.286829	15.999376	9.4528112	9.6269312	5.4635439	5.0070691	-0.75821775	-0.80815661	-0.48944166	-0.44099873	0.15040919	0.11981144	1.9886007	2.0233982	-0.85426527	-1.3344121	-0.35058248	-0.31003183	0.1821873	0.18864295	2.1185956	2.1306241	-0.42783704	-0.40645686	-0.23844305	-0.22021709	0.25775439	0.22727992	2.2727766	2.3249345	0.017509794	0.018886067	3.0430934	3.1770711	6.6146646	7.2799649	1.6588919	1.1760571	0.64015943	0.36359277	0.90837193	0.62380129	-1.2585945	-1.1724628	0	0	4.4170513	4.4804263	3.6347482	3.7950916	-1.0069259	-0.98924792	4.9767804	5.0361872	14	14	1.1925596	1.061231	2.792654	2.7022099	8.1000004	8.1000004	3.4082839	3.4082839	1.9911112	1.9911112	5.5951948	5.2554688	2.2441437	2.0894046	1.2599444	1.1643749	1.2556422	1.09808	3	3	2	3	0	0	1.273	0.90899998	-0.99233001	-1.07516	1.5429585	1.8446927	-44891.316	-42564.742	-187387.88	-184861.63	-114.00329	-66.260918	-9.2571297	-9.1402903	9.2571297	9.1402903	-0.34658	-0.21468	3.5745182	3.7460229	0	0.34659702	0.35185105	0.69053531	0.68967968	6	6	1	1	1	1	0	0	1.1435173	1.1003499	-1.1435173	-1.1003499	0.25686762	0.26604795	0.31399009	0.29758841	0	6.6995511	27.728603	19.270084	0	17.238026	0	0	20.648346	10.324173	14.708499	14.708499	0	0	24.509808	24.509808	24.509808	24.509808	0	0	0	0	0	13.566921	13.566921	15.535081	14.418659	0.54351544	0.63497496	0.55324155	0.53017259	0.20609452	0.19267774	0.45648456	0.36502501	0.44675845	0.46982741	0.25039005	0.17234728	76.748222	92.22728	78.12162	77.005196	29.102001	27.98558	64.458847	53.018253	63.085449	68.240334	35.356846	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	2.0402913	1.567044	-41581.129	-38905.734	-184630.39	-180499.42	-112.35474	-67.67437	-9.3831501	-8.8607302	9.3831501	8.8607302	-0.57612002	-0.31031001	630.51788	637.51495	214.55222	219.74718	427.45859	430.73666	619.02496	624.54602	249.78767	270.51535	367.12866	351.68195	13.601581	15.31763	141.20706	145.24553	141.20706	145.24553	3	3	0	0	2.1365707	2.1560869	1	1	0.69999999	0.69999999	1.0904	0.96700001	25.385227	32.897186	7.7454643	7.7454643	0	0	25.385227	25.385227	27.047791	27.047791	0	0	0	0	70.572739	70.572739	0	0	5.2434282	2.7567475	3.5066099	3.7813699	23.862217	23.862217	25.385227	0	25.385227	25.385227	8.4290028	3.185575	0	2.7567475	70.572739	103.46992	7.7454643	7.7454643	0	0	1.9955703	1.9412261	1.4570894	1.6122683	0.264063	0.26677608	57.529999	63.32	0.72192812	0.72192812	4.321928	4.321928	2.1508632	2.1508632	6.3392239	6.3392239	141.20706	145.24553	171.52238	177.67151	123.75	128	146.84282	152.8701	0	0	0	17.742489	73.901039	72.142067	14.708499	14.708499	40.700764	44.876331	4.1316624	4.5642428	0.12891091	0.1270265	3.0399685	3.0349832	2.3863378	2.4157138	1.3811328	1.4106352	0.76460892	0.73106235	0.37496516	0.38597935	0.10444269	0.11208623	0.003713427	0.003856244	0	0	369.625	381.5	202.75	213.125	151.75	156.25	131.625	133.625	114	114.875	93.375	93	50.625	49.5	21	21.625	0.5	0.5	0.5	1.8708287	0.70710677	1.6583124	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.1349969	-2.1963334	-2.1030979	-2.1713998	-2.0548558	-2.1259847	-5.5056005	-5.2711887	-5.1245027	-5.0976734	-5.0873437	-5.0094485	1.1524351	1.1555315	216.375	150	266	182.75	181.875	131.5	79.125	60.5	29	25.75	7.75	7.375	0.375	0.375	0	0	0.19686985	0.2032	0.05887939	0.061739944	1.4700758	1.4094908	1.4189216	1.2912601	1.5765135	1.4732922	1.8721858	1.7919354	2.0826175	2.0148771	1.9935706	1.9865204	1.0258491	1.0077485	0.1923407	0.26915452	0.5624491	0.61110789	1.5517383	1.5868884	2.2290576	2.2980375	2.5174792	2.7796276	2.5570891	3.0924757	3.3663187	3.7266517	4.9499621	4.9489498	0	0	1.2391664	1.2451557	265.80368	270.54849	329.375	336.875	701.75	713.125	412.75	425.5	210.5	210.625	85.375	82.625	29.875	31.75	7.75	8.25	0.375	0.375	0	0	485.375	563.125	146.75	242.75	28.625	79.125	6.25	22.125	0.875	6	0	0.875	0	0	138.12199	137.138	114	114	12	12	46	46
Sailcylic acid	3-aminobenzoic acid	No	OP	O=C(O)c1c(O)cccc1	O=C(O)c1cc(N)ccc1	2.2092648	2.8235953	-44749.195	-42450.945	-188477.86	-182610.55	-113.93039	-69.129768	-9.4849396	-8.8744297	9.4849396	8.8744297	-0.57546002	-0.37266001	18.726757	19.691551	297.78552	307.95233	297.78552	307.95233	1	1	1	1	0	0	0	0	3	2	6	6	16	17	3	3	6	5	10	10	6	6	24.083853	28.183899	1.5052408	1.6578765	7	7	0	0	0	6	7	0	0	1	3	2	0	0	0	2.4522195	2.3725212	-2.1709793	-2.2243841	-0.62934113	-0.60842574	0.68945879	0.6635344	2.1936312	2.194077	-2.1012006	-2.3323245	-0.55085629	-0.52041966	0.7430222	0.7329824	2.3323722	2.3085787	-1.8643987	-1.8851075	-0.4516463	-0.44178835	0.82462782	0.80050927	2.4917603	2.5197377	7.517242	7.950449	1	1	0.1	0.1	6	6	16	17	1	1	10	10	1	2	1	1	0.1	0.1	9	10	0	0	7.5604777	7.5604777	5.1120768	5.2422132	3.809401	3.809401	4.5604777	4.5604777	4.7152143	4.6983771	2.728688	2.7877734	2.0773504	2.0713673	2.9831634	2.9663265	0	0	0	0	1.1161374	1.0630852	0.80527097	0.77186263	5	5	9.8512259	-3.5188699	5.6355033	5.1283588	-14.146286	-25.130825	-8.6827421	-19.734068	9.16E-07	-1.07E-14	0	0	2.94E+10	3.93E+11	-2.8619123	-2.1319139	2.94E+10	3.93E+11	-11.879991	-13.772816	3.4456532	3.9759228	17.286829	13.154058	9.4528112	7.1109176	5.4635439	5.3967566	-0.75821775	-0.81248587	-0.48944166	-0.45185375	0.15040919	0.13860972	1.9886007	2.0153043	-0.85426527	-1.334286	-0.35058248	-0.35029814	0.1821873	0.19603482	2.1185956	2.1265452	-0.42783704	-0.40850979	-0.23844305	-0.2271615	0.25775439	0.23892207	2.2727766	2.3171277	0.017509794	0	3.0430934	3.269845	6.6146646	6.923811	1.6588919	1.3208628	0.64015943	0.40784252	0.90837193	0.67444617	-1.2585945	-1.1955163	0	0	4.4170513	4.4573636	3.6347482	3.7919948	-1.0069259	-0.99421871	4.9767804	4.7645416	14	14	1.1925596	1.0361959	2.792654	3.0721152	8.1000004	8.1000004	3.4082839	3.4082839	1.9911112	2.2857144	5.5951948	5.2554688	2.2441437	2.0894046	1.2599444	1.336655	1.2556422	1.09808	3	3	2	3	0	0	1.273	0.94800001	-0.99233001	-1.07516	1.5429585	1.6595087	-44891.316	-42565.363	-187387.88	-181809.77	-114.00329	-66.88147	-9.2571297	-9.0825996	9.2571297	9.0825996	-0.34658	-0.25091001	3.5745182	3.7422845	0	0.34659702	0.25764006	0.69053531	0.74235994	6	6	1	1	1	1	0	0	1.1435173	1.0728149	-1.1435173	-1.0728149	0.25686762	0.27151474	0.31399009	0.30526143	0	8.9080906	27.728603	17.061544	0	17.238026	0	0	20.648346	10.324173	14.708499	14.708499	0	0	24.509808	36.764713	24.509808	12.254904	0	0	0	0	0	13.566921	13.566921	15.535081	14.418659	0.54351544	0.63497496	0.55324155	0.53017259	0.20609452	0.19267774	0.45648456	0.36502501	0.44675845	0.46982741	0.25039005	0.17234728	76.748222	92.22728	78.12162	77.005196	29.102001	27.98558	64.458847	53.018253	63.085449	68.240334	35.356846	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	2.0402913	2.4577556	-41581.129	-38906.242	-184630.39	-177505.06	-112.35474	-68.182098	-9.3831501	-8.90376	9.3831501	8.90376	-0.57612002	-0.47222999	630.51788	726.69794	214.55222	187.2265	427.45859	539.47144	619.02496	726.69794	249.78767	211.38631	367.12866	515.31165	13.601581	0	141.20706	145.24553	141.20706	145.24553	3	3	0	0	2.1365707	2.3019617	1	1	0.69999999	0	1.0904	0.96700001	25.385227	32.897186	7.7454643	7.7454643	0	0	25.385227	25.385227	27.047791	27.047791	0	0	0	0	70.572739	70.572739	0	0	5.2434282	2.7567475	3.5066099	3.7813699	23.862217	23.862217	25.385227	0	25.385227	25.385227	8.4290028	3.185575	0	2.7567475	70.572739	103.46992	7.7454643	7.7454643	0	0	1.9955703	2.1958089	1.4570894	1.4683417	0.264063	0	57.529999	63.32	0.72192812	0.72192812	4.321928	4.321928	2.1508632	2.2245147	6.3392239	6.3255587	141.20706	145.24553	171.52238	177.67151	123.75	129	146.84282	156.02254	0	0	0	17.742489	73.901039	72.142067	14.708499	14.708499	40.700764	44.876331	4.1316624	3.5392623	0.12891091	0.1304931	3.0399685	3.0948782	2.3863378	2.6385663	1.3811328	1.6105855	0.76460892	0.72747195	0.37496516	0.33414441	0.10444269	0.088530593	0.003713427	0.007518175	0	0	369.625	387.375	202.75	222	151.75	156.75	131.625	130.75	114	111.5	93.375	90.375	50.625	60.875	21	34.5	0.5	0.5	0.5	6.5	0.70710677	6.5192022	0.5	1.118034	0.5	0.5	0.70710677	1.2247449	-2.1349969	-2.1110818	-2.1030979	-2.084789	-2.0548558	-2.0673547	-5.5056005	-5.3455315	-5.1245027	-5.1439247	-5.0873437	-5.1188793	1.1524351	1.1644319	216.375	161.375	266	195.375	181.875	140.375	79.125	53	29	20.375	7.75	6	0.375	0.625	0	0	0.19686985	0.18181819	0.05887939	0.052581262	1.4700758	1.0307541	1.4189216	0.97279978	1.5765135	1.031307	1.8721858	1.2106674	2.0826175	1.3224846	1.9935706	1.2855564	1.0258491	0.8422876	0.1923407	0.79268152	0.5624491	0.50145614	1.5517383	1.0152763	2.2290576	1.606954	2.5174792	2.1374953	2.5570891	2.5181036	3.3663187	3.5447412	4.9499621	5.3354154	0	0	1.2391664	1.2380788	265.80368	273.71036	329.375	338.875	701.75	758.625	412.75	464.875	210.5	224.125	85.375	79.875	29.875	28.5	7.75	6.875	0.375	0.625	0	0	485.375	597.25	146.75	269.5	28.625	83.75	6.25	26.875	0.875	8.125	0	0.875	0	0	138.12199	137.138	114	117	12	11	46	46
Sailcylic acid	4-aminobenzoic acid	No	OP	O=C(O)c1c(O)cccc1	O=C(O)c1ccc(N)cc1	2.2092648	4.0504847	-44749.195	-42452.867	-188477.86	-181920.14	-113.93039	-70.638008	-9.4849396	-8.9059801	9.4849396	8.9059801	-0.57546002	-0.25279999	18.726757	19.691551	297.78552	308.88821	297.78552	308.88821	1	1	1	1	0	0	0	0	3	2	6	6	16	17	3	3	6	5	10	10	6	6	24.083853	28.183899	1.5052408	1.6578765	7	7	0	0	0	6	7	0	0	1	3	2	0	0	0	2.4522195	2.3101141	-2.1709793	-2.223964	-0.62934113	-0.62573951	0.68945879	0.67825997	2.1936312	2.1908302	-2.1012006	-2.3297117	-0.55085629	-0.52494848	0.7430222	0.75860375	2.3323722	2.308213	-1.8643987	-1.8840221	-0.4516463	-0.46451047	0.82462782	0.82201415	2.4917603	2.5166364	7.517242	7.950449	1	1	0.1	0.1	6	6	16	17	1	1	10	10	1	2	1	1	0.1	0.1	9	10	0	0	7.5604777	7.5604777	5.1120768	5.2422132	3.809401	3.809401	4.5604777	4.5604777	4.7152143	4.6983771	2.728688	2.7877734	2.0773504	2.0713673	2.9831634	2.9663265	0	0	0	0	1.1161374	1.045857	0.80527097	0.77186263	5	6	9.8512259	0.019747263	5.6355033	5.1323423	-14.146286	-21.753401	-8.6827421	-16.358482	9.16E-07	-1.91E-14	0	0	2.94E+10	2.09E+12	-2.8619123	-2.5087388	2.94E+10	2.09E+12	-11.879991	-13.870193	3.4456532	3.9932096	17.286829	12.997119	9.4528112	7.2526774	5.4635439	5.3949175	-0.75821775	-0.81289911	-0.48944166	-0.45636684	0.15040919	0.13205342	1.9886007	2.0114808	-0.85426527	-1.3342681	-0.35058248	-0.32696947	0.1821873	0.19589595	2.1185956	2.1242905	-0.42783704	-0.40779942	-0.23844305	-0.23028746	0.25775439	0.2393512	2.2727766	2.3133037	0.017509794	0	3.0430934	3.2420282	6.6146646	7.2391391	1.6588919	1.4276567	0.64015943	0.33934745	0.90837193	0.60905409	-1.2585945	-1.1538885	0	0	4.4170513	4.4764018	3.6347482	3.7945511	-1.0069259	-0.98533946	4.9767804	5.172564	14	14	1.1925596	1.0794569	2.792654	2.5173626	8.1000004	8.1000004	3.4082839	3.4082839	1.9911112	2.2857144	5.5951948	5.2554688	2.2441437	2.0894046	1.2599444	1.336655	1.2556422	1.09808	3	3	2	3	0	0	1.273	0.91100001	-0.99233001	-1.07516	1.5429585	3.0173845	-44891.316	-42564.711	-187387.88	-181238.53	-114.00329	-66.230087	-9.2571297	-9.1469202	9.2571297	9.1469202	-0.34658	-0.47637001	3.5745182	3.7422845	1	0.34659702	0.17291833	0.69053531	0.82708168	6	6	1	1	1	1	0	0	1.1435173	1.0707543	-1.1435173	-1.0707543	0.25686762	0.27199236	0.31399009	0.30584934	0	8.9080906	27.728603	17.061544	0	17.238026	0	0	20.648346	10.324173	14.708499	14.708499	0	0	24.509808	49.019615	24.509808	0	0	0	0	0	0	13.566921	13.566921	15.535081	14.418659	0.54351544	0.63497496	0.55324155	0.53017259	0.20609452	0.19267774	0.45648456	0.36502501	0.44675845	0.46982741	0.25039005	0.17234728	76.748222	92.22728	78.12162	77.005196	29.102001	27.98558	64.458847	53.018253	63.085449	68.240334	35.356846	25.032671	0.40000001	0.5	0.66666669	1	2.0402913	3.2461085	-41581.129	-38907.234	-184630.39	-176835.44	-112.35474	-69.177269	-9.3831501	-8.9711599	9.3831501	8.9711599	-0.57612002	-0.45027	630.51788	770.69543	214.55222	133.26738	427.45859	637.42804	619.02496	770.69543	249.78767	234.86349	367.12866	535.83197	13.601581	0	141.20706	145.24553	141.20706	145.24553	3	3	0	0	2.1365707	2.3706229	1	1	0.69999999	0.69999999	1.0904	0.96700001	25.385227	32.897186	7.7454643	7.7454643	0	0	25.385227	25.385227	27.047791	27.047791	0	0	0	0	70.572739	70.572739	0	0	5.2434282	2.7567475	3.5066099	3.7813699	23.862217	23.862217	25.385227	0	25.385227	25.385227	8.4290028	3.185575	0	2.7567475	70.572739	103.46992	7.7454643	7.7454643	0	0	1.9955703	2.3353014	1.4570894	1.3196912	0.264063	0	57.529999	63.32	0.72192812	0.72192812	4.321928	4.321928	2.1508632	2.3442218	6.3392239	6.3056221	141.20706	145.24553	171.52238	177.67151	123.75	131.125	146.84282	155.002	0	0	0	17.742489	73.901039	72.142067	14.708499	14.708499	40.700764	44.876331	4.1316624	2.3384914	0.12891091	0.150443	3.0399685	3.1309018	2.3863378	2.8100748	1.3811328	1.6948563	0.76460892	0.69907188	0.37496516	0.2994253	0.10444269	0.047826093	0.003713427	0.005983073	0	0	369.625	383.625	202.75	223	151.75	158.25	131.625	128.125	114	103.25	93.375	85.625	50.625	60.75	21	36.5	0.5	0.5	0.5	6.5192022	0.70710677	6.5	0.5	1	0.5	1.118034	0.70710677	0.5	-2.1349969	-2.0921612	-2.1030979	-2.0799642	-2.0548558	-2.0517123	-5.5056005	-5.3155527	-5.1245027	-5.2474322	-5.0873437	-5.1388597	1.1524351	1.1727194	216.375	165.875	266	216.5	181.875	146.125	79.125	46.875	29	17	7.75	2.25	0.375	0.625	0	0	0.19686985	0.16192733	0.05887939	0.027317073	1.4700758	0.69692993	1.4189216	0.73060381	1.5765135	0.748124	1.8721858	0.79286695	2.0826175	0.80904996	1.9935706	0.83284754	1.0258491	0.77597016	0.1923407	0.7875818	0.5624491	0.17122865	1.5517383	0.14983687	2.2290576	0.59652144	2.5174792	1.2198519	2.5570891	1.5963459	3.3663187	3.8181264	4.9499621	5.6351671	0	0	1.2391664	1.2235585	265.80368	273.07642	329.375	334.125	701.75	771.875	412.75	490.125	210.5	226.875	85.375	73.25	29.875	25.625	7.75	3.5	0.375	0.625	0	0	485.375	606	146.75	273.625	28.625	80.75	6.25	26.375	0.875	8.625	0	1.25	0	0	138.12199	137.138	114	120	12	11	46	46
Sailcylic acid	2-methoxybenzoic acid	No	OP	O=C(O)c1c(O)cccc1	O=C(O)c1c(OC)cccc1	2.2092648	3.1574333	-44749.195	-48324.402	-188477.86	-221177.33	-113.93039	-102.34621	-9.4849396	-9.3670101	9.4849396	9.3670101	-0.57546002	-0.38256001	18.726757	21.820345	297.78552	327.28217	297.78552	327.28217	1	1	1	1	0	0	0	0	3	3	6	6	16	19	3	2	6	5	10	11	6	7	24.083853	27.955736	1.5052408	1.4713545	7	8	0	0	0	6	8	0	0	0	3	3	0	0	0	2.4522195	2.4881821	-2.1709793	-2.2511232	-0.62934113	-0.62891197	0.68945879	0.63345999	2.1936312	2.2366581	-2.1012006	-2.2597575	-0.55085629	-0.55017483	0.7430222	0.73633301	2.3323722	2.3484578	-1.8643987	-1.9703829	-0.4516463	-0.44316489	0.82462782	0.81056511	2.4917603	2.5265718	7.517242	11.619656	1	2	0.1	0.18181819	6	6	16	19	1	1	10	11	1	2	1	2	0.1	0.18181819	9	12	0	0	7.5604777	8.2675848	5.1120768	6.0731111	3.809401	4.809401	4.5604777	5.5604777	4.7152143	5.2532187	2.728688	3.1174536	2.0773504	2.0773504	2.9831634	2.9831634	0	0	0	0	1.1161374	1.063979	0.80527097	0.76807731	5	5	9.8512259	23.69462	5.6355033	5.4289856	-14.146286	-6.9940023	-8.6827421	7.835784	9.16E-07	3.23E-14	0	0	2.94E+10	3.05E+09	-2.8619123	-4.1448755	2.94E+10	3.05E+09	-11.879991	-12.710287	3.4456532	3.426358	17.286829	20.13913	9.4528112	7.0034924	5.4635439	14.829786	-0.75821775	-0.78573012	-0.48944166	-0.45487303	0.15040919	0.062414531	1.9886007	2.0656576	-0.85426527	-0.88776058	-0.35058248	-0.34250471	0.1821873	0.15613264	2.1185956	2.1825528	-0.42783704	-0.48360059	-0.23844305	-0.21768676	0.25775439	0.17267431	2.2727766	2.3459651	0.017509794	0.019303005	3.0430934	3.1315875	6.6146646	5.8998499	1.6588919	3.0536287	0.64015943	1.0414505	0.90837193	1.3450027	-1.2585945	-1.6396352	0	0	4.4170513	4.4173875	3.6347482	4.089179	-1.0069259	-0.99641997	4.9767804	4.5554442	14	14	1.1925596	1.0240217	2.792654	3.3578286	8.1000004	9.090909	3.4082839	4.1326532	1.9911112	2.2145329	5.5951948	6.5231295	2.2441437	2.8546913	1.2599444	1.4780163	1.2556422	1.6928656	3	3	2	1	0	0	1.273	1.5369999	-0.99233001	-1.40466	1.5429585	2.7926965	-44891.316	-48481.934	-187387.88	-220130.25	-114.00329	-101.58044	-9.2571297	-9.2286301	9.2571297	9.2286301	-0.34658	-0.48047	3.5745182	4.0857267	0	0.34659702	0.44416329	0.69053531	0.56017053	6	6	1	1	1	2	0	0	1.1435173	1.1313336	-1.1435173	-1.1313336	0.25686762	0.25964084	0.31399009	0.30683586	0	24.997658	27.728603	40.524761	0	0	0	0	20.648346	10.324173	14.708499	14.708499	0	0	24.509808	24.509808	24.509808	24.509808	0	0	0	0	0	13.566921	13.566921	15.535081	10.271297	0.54351544	0.7009362	0.55324155	0.44585112	0.20609452	0.14587718	0.45648456	0.2990638	0.44675845	0.55414891	0.25039005	0.1531866	76.748222	114.54204	78.12162	72.857834	29.102001	23.838217	64.458847	48.870888	63.085449	90.555092	35.356846	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	2.0402913	2.856827	-41581.129	-45012.008	-184630.39	-216300.42	-112.35474	-100.15726	-9.3831501	-9.4291296	9.3831501	9.4291296	-0.57612002	-0.45504001	630.51788	791.20441	214.55222	350.66409	427.45859	442.25107	619.02496	789.49365	249.78767	415.52991	367.12866	373.84937	13.601581	1.8251319	141.20706	163.41292	141.20706	163.41292	3	3	0	0	2.1365707	2.2803936	1	1	0.69999999	0.72727275	1.0904	1.3934	25.385227	10.999887	7.7454643	7.7454643	0	0	25.385227	25.385227	27.047791	27.047791	0	35.383869	0	0	70.572739	70.572739	0	0	5.2434282	5.2434282	3.5066099	3.9953301	23.862217	23.862217	25.385227	10.999887	25.385227	25.385227	8.4290028	8.4290028	0	0	70.572739	70.572739	7.7454643	7.7454643	0	35.383869	1.9955703	2.0663366	1.4570894	1.7645204	0.264063	0.28708699	57.529999	46.529999	0.72192812	0.68403846	4.321928	4.4594316	2.1508632	2.2482128	6.3392239	6.6247077	141.20706	163.41292	171.52238	198.09073	123.75	143	146.84282	167.94308	0	2.503756	0	0	73.901039	109.55946	14.708499	14.708499	40.700764	29.637598	4.1316624	5.1111073	0.12891091	0.23003766	3.0399685	2.86061	2.3863378	2.0033534	1.3811328	1.1049311	0.76460892	0.47816193	0.37496516	0.23604259	0.10444269	0.089371555	0.003713427	0.009937301	0	0	369.625	464.25	202.75	261.25	151.75	199.75	131.625	179.25	114	160.375	93.375	122	50.625	64.25	21	31.75	0.5	0.5	0.5	2	0.70710677	1.5	0.5	0.5	0.5	0.70710677	0.70710677	1.118034	-2.1349969	-2.1626208	-2.1030979	-2.1466377	-2.0548558	-2.1210837	-5.5056005	-5.4193163	-5.1245027	-5.3647571	-5.0873437	-5.3303561	1.1524351	1.1698717	216.375	170.875	266	198.875	181.875	141.75	79.125	54.875	29	21.375	7.75	7.75	0.375	0.75	0	0	0.19686985	0.11138923	0.05887939	0.043235704	1.4700758	1.1539232	1.4189216	1.1115481	1.5765135	1.2038478	1.8721858	1.4218197	2.0826175	1.6339142	1.9935706	1.7205881	1.0258491	1.1415124	0.1923407	0.51193792	0.5624491	0.57301962	1.5517383	1.9471911	2.2290576	3.0087571	2.5174792	3.6416967	2.5570891	3.9495811	3.3663187	4.3131318	4.9499621	5.1684556	0	0	1.2391664	1.2708062	265.80368	292.4325	329.375	371.625	701.75	679.375	412.75	343.25	210.5	160.625	85.375	58.375	29.875	22.25	7.75	7.75	0.375	0.75	0	0	485.375	508.5	146.75	144.375	28.625	18.875	6.25	3.5	0.875	0.875	0	0	0	0	138.12199	152.149	114	150	12	14	46	50
Sailcylic acid	3-methoxybenzoic acid	No	OP	O=C(O)c1c(O)cccc1	O=C(O)c1cc(OC)ccc1	2.2092648	2.1607454	-44749.195	-48327.379	-188477.86	-217159.03	-113.93039	-105.00012	-9.4849396	-9.3951397	9.4849396	9.3951397	-0.57546002	-0.50316	18.726757	21.820345	297.78552	332.83936	297.78552	332.83936	1	1	1	1	0	0	0	0	3	3	6	6	16	19	3	2	6	5	10	11	6	7	24.083853	27.955736	1.5052408	1.4713545	7	8	0	0	0	6	8	0	0	0	3	3	0	0	0	2.4522195	2.3716021	-2.1709793	-2.2502959	-0.62934113	-0.62943429	0.68945879	0.64335066	2.1936312	2.2220354	-2.1012006	-2.2509913	-0.55085629	-0.55103028	0.7430222	0.71053165	2.3323722	2.3467748	-1.8643987	-1.9672123	-0.4516463	-0.42657	0.82462782	0.80596524	2.4917603	2.5173752	7.517242	11.619656	1	2	0.1	0.18181819	6	6	16	19	1	1	10	11	1	2	1	2	0.1	0.18181819	9	12	0	0	7.5604777	8.2675848	5.1120768	6.0731111	3.809401	4.809401	4.5604777	5.5604777	4.7152143	5.236382	2.728688	3.1114707	2.0773504	2.0713673	2.9831634	2.9663265	0	0	0	0	1.1161374	1.0630498	0.80527097	0.76807731	5	6	9.8512259	12.824686	5.6355033	5.3133817	-14.146286	-15.592318	-8.6827421	-3.8112648	9.16E-07	0.000249591	0	0	2.94E+10	5.04E+11	-2.8619123	-4.885263	2.94E+10	5.04E+11	-11.879991	-9.6909275	3.4456532	3.3902967	17.286829	16.627472	9.4528112	7.932023	5.4635439	11.781053	-0.75821775	-0.78871047	-0.48944166	-0.46836436	0.15040919	0.071942084	1.9886007	2.054704	-0.85426527	-0.88700759	-0.35058248	-0.39612186	0.1821873	0.15877338	2.1185956	2.1763473	-0.42783704	-0.48330703	-0.23844305	-0.21785948	0.25775439	0.18108861	2.2727766	2.3372076	0.017509794	0.019178271	3.0430934	3.2094586	6.6146646	5.9829812	1.6588919	3.1417384	0.64015943	1.0063033	0.90837193	1.2851322	-1.2585945	-1.5992471	0	0	4.4170513	4.400394	3.6347482	4.0868974	-1.0069259	-0.99604809	4.9767804	4.5985265	14	14	1.1925596	1.0261482	2.792654	3.2989113	8.1000004	9.090909	3.4082839	4.1326532	1.9911112	2.5	5.5951948	6.5231295	2.2441437	2.8546913	1.2599444	1.6685418	1.2556422	1.6928656	3	3	2	1	0	0	1.273	1.576	-0.99233001	-1.40466	1.5429585	2.1354787	-44891.316	-48484.105	-187387.88	-215672.8	-114.00329	-103.76401	-9.2571297	-9.2091799	9.2571297	9.2091799	-0.34658	-0.56172001	3.5745182	4.0819883	0	0.34659702	0.31464759	0.69053531	0.68898523	6	6	1	1	1	2	0	0	1.1435173	1.0925919	-1.1435173	-1.0925919	0.25686762	0.26662898	0.31399009	0.31840932	0	27.206198	27.728603	38.316223	0	0	0	0	20.648346	10.324173	14.708499	14.708499	0	0	24.509808	36.764713	24.509808	12.254904	0	0	0	0	0	13.566921	13.566921	15.535081	10.271297	0.54351544	0.7009362	0.55324155	0.44585112	0.20609452	0.14587718	0.45648456	0.2990638	0.44675845	0.55414891	0.25039005	0.1531866	76.748222	114.54204	78.12162	72.857834	29.102001	23.838217	64.458847	48.870888	63.085449	90.555092	35.356846	25.032671	0.40000001	0.5	0.66666669	1	2.0402913	2.1592958	-41581.129	-45015.559	-184630.39	-212287.98	-112.35474	-103.70963	-9.3831501	-9.4424	9.3831501	9.4424	-0.57612002	-0.53454	630.51788	893.9718	214.55222	280.77606	427.45859	614.81659	619.02496	892.35095	249.78767	292.03146	367.12866	600.23785	13.601581	1.7024596	141.20706	163.41292	141.20706	163.41292	3	3	0	0	2.1365707	2.4239707	1	1	0.69999999	0.090909094	1.0904	1.3934	25.385227	10.999887	7.7454643	7.7454643	0	0	25.385227	25.385227	27.047791	27.047791	0	35.383869	0	0	70.572739	70.572739	0	0	5.2434282	5.2434282	3.5066099	3.9953301	23.862217	23.862217	25.385227	10.999887	25.385227	25.385227	8.4290028	8.4290028	0	0	70.572739	70.572739	7.7454643	7.7454643	0	35.383869	1.9955703	2.067975	1.4570894	1.7646123	0.264063	0.28638485	57.529999	46.529999	0.72192812	0.68403846	4.321928	4.4594316	2.1508632	2.4086046	6.3392239	6.6027679	141.20706	163.41292	171.52238	198.09073	123.75	143.125	146.84282	169.26813	0	2.503756	0	0	73.901039	109.55946	14.708499	14.708499	40.700764	29.637598	4.1316624	4.6526527	0.12891091	0.24250837	3.0399685	2.9091244	2.3863378	2.2161102	1.3811328	1.3343885	0.76460892	0.53487939	0.37496516	0.20117687	0.10444269	0.053149614	0.003713427	0.002084447	0	0	369.625	423.875	202.75	243.25	151.75	182.875	131.625	156.125	114	125.75	93.375	93	50.625	51.5	21	28.5	0.5	6.5192022	0.5	0.5	0.70710677	6.5	0.5	0.5	0.5	0.70710677	0.70710677	0.86602539	-2.1349969	-2.1148362	-2.1030979	-2.1107414	-2.0548558	-2.1074567	-5.5056005	-5.2262897	-5.1245027	-5.2119718	-5.0873437	-4.9579058	1.1524351	1.1783911	216.375	196.75	266	261.125	181.875	170.75	79.125	56.25	29	17.25	7.75	4.5	0.375	0.25	0	0	0.19686985	0.099111415	0.05887939	0.028823059	1.4700758	0.71256977	1.4189216	0.6711812	1.5765135	0.85984683	1.8721858	0.99331605	2.0826175	1.0828745	1.9935706	0.97747338	1.0258491	0.56085849	0.1923407	0.28942308	0.5624491	0.50524002	1.5517383	1.1552228	2.2290576	1.7107339	2.5174792	2.5303166	2.5570891	3.8264737	3.3663187	5.054924	4.9499621	5.6704912	0	0	1.2391664	1.2664098	265.80368	296.80362	329.375	375.875	701.75	713	412.75	403.375	210.5	187.375	85.375	59.875	29.875	18.125	7.75	4.5	0.375	0.25	0	0	485.375	516.25	146.75	142.25	28.625	16.625	6.25	3.625	0.875	0.875	0	0	0	0	138.12199	152.149	114	156	12	13	46	50
Sailcylic acid	4-methoxybenzoic acid	No	OP	O=C(O)c1c(O)cccc1	O=C(O)c1ccc(OC)cc1	2.2092648	3.5508871	-44749.195	-48328.68	-188477.86	-215069.89	-113.93039	-106.62489	-9.4849396	-9.4773397	9.4849396	9.4773397	-0.57546002	-0.40463999	18.726757	21.820345	297.78552	333.41901	297.78552	333.41901	1	1	1	1	0	0	0	0	3	3	6	6	16	19	3	2	6	5	10	11	6	7	24.083853	27.955736	1.5052408	1.4713545	7	8	0	0	0	6	8	0	0	0	3	3	0	0	0	2.4522195	2.2813592	-2.1709793	-2.2500479	-0.62934113	-0.63945007	0.68945879	0.65272903	2.1936312	2.2176831	-2.1012006	-2.2489605	-0.55085629	-0.53807992	0.7430222	0.69683492	2.3323722	2.3462913	-1.8643987	-1.9663763	-0.4516463	-0.41864678	0.82462782	0.80024457	2.4917603	2.5146284	7.517242	11.619656	1	2	0.1	0.18181819	6	6	16	19	1	1	10	11	1	2	1	2	0.1	0.18181819	9	12	0	0	7.5604777	8.2675848	5.1120768	6.0731111	3.809401	4.809401	4.5604777	5.5604777	4.7152143	5.236382	2.728688	3.1114707	2.0773504	2.0713673	2.9831634	2.9663265	0	0	0	0	1.1161374	1.0584278	0.80527097	0.76807731	5	7	9.8512259	16.575975	5.6355033	5.4562054	-14.146286	-11.712344	-8.6827421	0.070090547	9.16E-07	0.000192666	0	0	2.94E+10	1.32E+09	-2.8619123	-6.1862235	2.94E+10	1.32E+09	-11.879991	-9.4307775	3.4456532	3.3286722	17.286829	16.637571	9.4528112	7.7208147	5.4635439	11.782434	-0.75821775	-0.78913039	-0.48944166	-0.45096987	0.15040919	0.083411135	1.9886007	2.0495265	-0.85426527	-0.88680965	-0.35058248	-0.34336516	0.1821873	0.16445385	2.1185956	2.1731272	-0.42783704	-0.48339725	-0.23844305	-0.21605732	0.25775439	0.19305076	2.2727766	2.3327622	0.017509794	0.012564219	3.0430934	3.2090039	6.6146646	6.0659175	1.6588919	3.267777	0.64015943	0.97750384	0.90837193	1.2700218	-1.2585945	-1.586045	0	0	4.4170513	4.4141722	3.6347482	4.0887475	-1.0069259	-0.99350101	4.9767804	4.8156781	14	14	1.1925596	1.0399863	2.792654	3.0023496	8.1000004	9.090909	3.4082839	4.1326532	1.9911112	2.5	5.5951948	6.5231295	2.2441437	2.8546913	1.2599444	1.6685418	1.2556422	1.6928656	3	3	2	1	0	0	1.273	1.539	-0.99233001	-1.40466	1.5429585	3.3272574	-44891.316	-48485.883	-187387.88	-213863.75	-114.00329	-105.30401	-9.2571297	-9.2849903	9.2571297	9.2849903	-0.34658	-0.49022999	3.5745182	4.0819883	0	0.34659702	0.14800239	0.69053531	0.85513669	6	6	1	1	1	2	0	0	1.1435173	1.0896252	-1.1435173	-1.0896252	0.25686762	0.26728249	0.31399009	0.31929502	0	27.206198	27.728603	38.316223	0	0	0	0	20.648346	10.324173	14.708499	14.708499	0	0	24.509808	49.019615	24.509808	0	0	0	0	0	0	13.566921	13.566921	15.535081	10.271297	0.54351544	0.7009362	0.55324155	0.44585112	0.20609452	0.14587718	0.45648456	0.2990638	0.44675845	0.55414891	0.25039005	0.1531866	76.748222	114.54204	78.12162	72.857834	29.102001	23.838217	64.458847	48.870888	63.085449	90.555092	35.356846	25.032671	0.40000001	0.42857143	0.66666669	0.75	2.0402913	3.3044326	-41581.129	-45016.66	-184630.39	-210358.31	-112.35474	-104.63957	-9.3831501	-9.5180998	9.3831501	9.5180998	-0.57612002	-0.45664001	630.51788	1021.3279	214.55222	150.92209	427.45859	872.00629	619.02496	1019.7274	249.78767	251.43427	367.12866	768.27417	13.601581	1.6194813	141.20706	163.41292	141.20706	163.41292	3	4	0	0	2.1365707	2.5908844	1	1	0.69999999	0.72727275	1.0904	1.3934	25.385227	10.999887	7.7454643	7.7454643	0	0	25.385227	25.385227	27.047791	27.047791	0	35.383869	0	0	70.572739	70.572739	0	0	5.2434282	5.2434282	3.5066099	3.9953301	23.862217	23.862217	25.385227	10.999887	25.385227	25.385227	8.4290028	8.4290028	0	0	70.572739	70.572739	7.7454643	7.7454643	0	35.383869	1.9955703	2.554352	1.4570894	1.3203362	0.264063	0.28631788	57.529999	46.529999	0.72192812	0.68403846	4.321928	4.4594316	2.1508632	2.5410447	6.3392239	6.5738969	141.20706	163.41292	171.52238	198.09073	123.75	143.75	146.84282	168.82259	0	2.503756	0	0	73.901039	109.55946	14.708499	14.708499	40.700764	29.637598	4.1316624	5.2732921	0.12891091	0.23011217	3.0399685	2.9489603	2.3863378	2.304764	1.3811328	1.3859372	0.76460892	0.54140872	0.37496516	0.19918504	0.10444269	0.055058561	0.003713427	0.002110697	0	0	369.625	426.75	202.75	246.25	151.75	185.25	131.625	157.5	114	131	93.375	95	50.625	59.75	21	34.375	0.5	6.5	0.5	0.5	0.70710677	6.5192022	0.5	0.5	0.5	1.118034	0.70710677	1.2247449	-2.1349969	-2.1016572	-2.1030979	-2.0780852	-2.0548558	-2.0722976	-5.5056005	-5.3577099	-5.1245027	-5.27703	-5.0873437	-4.9581866	1.1524351	1.1770983	216.375	212.125	266	273.875	181.875	179.5	79.125	55.375	29	16.875	7.75	4.875	0.375	0.25	0	0	0.19686985	0.096491225	0.05887939	0.031746034	1.4700758	0.92673951	1.4189216	0.93176979	1.5765135	1.1992441	1.8721858	1.4596764	2.0826175	1.7185616	1.9935706	1.2064549	1.0258491	0.53066885	0.1923407	0.41722259	0.5624491	0.61663437	1.5517383	1.4657971	2.2290576	2.1147196	2.5174792	3.1490932	2.5570891	4.119379	3.3663187	5.5440536	4.9499621	5.786396	0	0	1.2391664	1.265407	265.80368	295.35953	329.375	373.75	701.75	733	412.75	425.375	210.5	194.5	85.375	59.5	29.875	17.875	7.75	5	0.375	0.25	0	0	485.375	520.875	146.75	151.5	28.625	15	6.25	4.125	0.875	1	0	0.125	0	0	138.12199	152.149	114	162	12	13	46	50
Sailcylic acid	2-methylbenzoic acid	Yes	OP	O=C(O)c1c(O)cccc1	O=C(O)c1c(C)cccc1	2.2092648	2.0754995	-44749.195	-40947.34	-188477.86	-183842.44	-113.93039	-74.286819	-9.4849396	-9.7182503	9.4849396	9.7182503	-0.57546002	-0.42807001	18.726757	21.018345	297.78552	310.29349	297.78552	310.29349	1	1	1	1	0	0	0	0	3	2	6	6	16	18	3	2	6	4	10	10	6	7	24.083853	25.058651	1.5052408	1.3921472	7	8	0	0	0	6	8	0	0	0	3	2	0	0	0	2.4522195	2.4522195	-2.1709793	-2.2797725	-0.62934113	-0.56033242	0.68945879	0.61995232	2.1936312	2.2670164	-2.1012006	-2.1894598	-0.55085629	-0.46596941	0.7430222	0.70075631	2.3323722	2.3782842	-1.8643987	-1.9935818	-0.4516463	-0.41206786	0.82462782	0.75466013	2.4917603	2.5643148	7.517242	9.7036562	1	1	0.1	0.1	6	6	16	18	1	1	10	10	1	2	1	1	0.1	0.1	9	11	0	0	7.5604777	7.5604777	5.1120768	5.6648631	3.809401	4.809401	4.5604777	5.5604777	4.7152143	4.7152143	2.728688	3.0050812	2.0773504	2.5773504	2.9831634	3.5605135	0	0	0	0	1.1161374	1.0085185	0.80527097	0.72640705	5	5	9.8512259	19.987438	5.6355033	4.0141187	-14.146286	-7.3988876	-8.6827421	6.5214858	9.16E-07	2.79E-05	0	0	2.94E+10	3.45E+11	-2.8619123	-2.6635847	2.94E+10	3.45E+11	-11.879991	-8.4712286	3.4456532	3.1056345	17.286829	16.3368	9.4528112	6.3461704	5.4635439	13.920373	-0.75821775	-0.75107515	-0.48944166	-0.3916522	0.15040919	0.089873739	1.9886007	2.0788174	-0.85426527	-0.85420024	-0.35058248	-0.27715388	0.1821873	0.16344237	2.1185956	2.1849043	-0.42783704	-0.47890645	-0.23844305	-0.20201433	0.25775439	0.19390401	2.2727766	2.3655367	0.017509794	0.024352735	3.0430934	2.2959795	6.6146646	4.9241247	1.6588919	2.0987177	0.64015943	1.5691592	0.90837193	1.8346711	-1.2585945	-1.8587286	0	0	4.4170513	4.2130008	3.6347482	3.881639	-1.0069259	-0.99526489	4.9767804	4.6773944	14	14	1.1925596	1.0305265	2.792654	3.191117	8.1000004	8.1000004	3.4082839	3.4082839	1.9911112	1.9911112	5.5951948	5.5951948	2.2441437	2.2441437	1.2599444	1.2599444	1.2556422	1.2556422	3	2	2	1	0	0	1.273	1.8789999	-0.99233001	-1.8282	1.5429585	2.0656672	-44891.316	-41061.328	-187387.88	-182549.69	-114.00329	-70.775902	-9.2571297	-9.61905	9.2571297	9.61905	-0.34658	-0.42188999	3.5745182	3.9064074	0	0.34659702	0.34902626	0.69053531	0.65637058	6	6	1	1	1	1	0	0	1.1435173	0.8926658	-1.1435173	-0.8926658	0.25686762	0.32653949	0.31399009	0.36685961	0	15.004698	27.728603	17.061544	0	0	0	0	20.648346	10.324173	14.708499	14.708499	0	0	24.509808	33.211121	24.509808	36.764713	0	0	0	0	0	13.566921	13.566921	15.535081	7.7675405	0.54351544	0.68757242	0.55324155	0.6152603	0.20609452	0.14375429	0.45648456	0.31242761	0.44675845	0.3847397	0.25039005	0.16867331	76.748222	102.04208	78.12162	91.310295	29.102001	21.334461	64.458847	46.367134	63.085449	57.098915	35.356846	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	2.0402913	1.8891366	-41581.129	-38253.258	-184630.39	-179469.69	-112.35474	-73.368767	-9.3831501	-9.7938099	9.3831501	9.7938099	-0.57612002	-0.37024	630.51788	639.83118	214.55222	222.7169	427.45859	418.83618	619.02496	638.10931	249.78767	279.03186	367.12866	359.04367	13.601581	1.7556747	141.20706	148.40921	141.20706	148.40921	3	3	0	0	2.1365707	2.1678233	1	1	0.69999999	0	1.0904	1.69322	25.385227	0	7.7454643	7.7454643	0	0	25.385227	25.385227	27.047791	30.233366	0	0	0	0	70.572739	70.572739	0	0	5.2434282	33.326015	3.5066099	3.8138299	23.862217	23.862217	25.385227	0	25.385227	25.385227	8.4290028	6.37115	0	0	70.572739	70.572739	7.7454643	7.7454643	0	33.326015	1.9955703	1.8932508	1.4570894	1.6978197	0.264063	0.29544866	57.529999	37.299999	0.72192812	0.72192812	4.321928	4.321928	2.1508632	2.1508632	6.3392239	6.3392239	141.20706	148.40921	171.52238	187.42935	123.75	135	146.84282	157.06467	0	0	0	0	73.901039	97.059509	14.708499	14.708499	40.700764	27.133842	4.1316624	5.5805168	0.12891091	0.35614181	3.0399685	2.9065828	2.3863378	2.1691134	1.3811328	1.0694467	0.76460892	0.3900691	0.37496516	0.15779102	0.10444269	0.047549129	0.003713427	0.004625205	0	0	369.625	435.875	202.75	246	151.75	183.125	131.625	158.75	114	128.25	93.375	100.75	50.625	51.875	21	24.625	0.5	6.5954528	0.5	1.118034	0.70710677	6.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	-2.1349969	-2.0997777	-2.1030979	-2.0973504	-2.0548558	-2.0967	-5.5056005	-5.3786516	-5.1245027	-5.3726673	-5.0873437	-5.1760702	1.1524351	1.1370149	216.375	156.375	266	206.625	181.875	118.625	79.125	37.875	29	13.375	7.75	4.125	0.375	0.5	0	0	0.19686985	0.079180889	0.05887939	0.026771653	1.4700758	1.176206	1.4189216	1.0688057	1.5765135	1.1692849	1.8721858	1.4372983	2.0826175	1.7653873	1.9935706	1.8103273	1.0258491	0.85320377	0.1923407	0.083212785	0.5624491	0.55269569	1.5517383	1.9401083	2.2290576	3.12429	2.5174792	4.0044117	2.5570891	4.4140959	3.3663187	5.0327959	4.9499621	4.9722948	0	0	1.2391664	1.2842474	265.80368	274.18784	329.375	352.125	701.75	636.875	412.75	327.375	210.5	135.25	85.375	41.625	29.875	14.5	7.75	4.25	0.375	0.5	0	0	485.375	480.5	146.75	120.75	28.625	16.625	6.25	3.75	0.875	1.125	0	0.125	0	0	138.12199	136.14999	114	114	12	12	46	46
Sailcylic acid	3-methylbenzoic acid	No	OP	O=C(O)c1c(O)cccc1	O=C(O)c1cc(C)ccc1	2.2092648	2.3457303	-44749.195	-40948.426	-188477.86	-180549.94	-113.93039	-75.372688	-9.4849396	-9.7344103	9.4849396	9.7344103	-0.57546002	-0.41685	18.726757	21.018345	297.78552	317.61407	297.78552	317.61407	1	1	1	1	0	0	0	0	3	2	6	6	16	18	3	2	6	4	10	10	6	7	24.083853	25.058651	1.5052408	1.3921472	7	8	0	0	0	6	8	0	0	0	3	2	0	0	0	2.4522195	2.3725212	-2.1709793	-2.2788603	-0.62934113	-0.58781713	0.68945879	0.63755804	2.1936312	2.2490211	-2.1012006	-2.1679499	-0.55085629	-0.49177468	0.7430222	0.69904935	2.3323722	2.3768134	-1.8643987	-1.9890242	-0.4516463	-0.41819134	0.82462782	0.77312249	2.4917603	2.5513504	7.517242	9.7036562	1	1	0.1	0.1	6	6	16	18	1	1	10	10	1	2	1	1	0.1	0.1	9	11	0	0	7.5604777	7.5604777	5.1120768	5.6648631	3.809401	4.809401	4.5604777	5.5604777	4.7152143	4.6983771	2.728688	2.9990981	2.0773504	2.5713673	2.9831634	3.5436769	0	0	0	0	1.1161374	0.9928897	0.80527097	0.72640705	5	5	9.8512259	7.792253	5.6355033	3.9879444	-14.146286	-11.523096	-8.6827421	-5.6796594	9.16E-07	-1.23E-14	0	0	2.94E+10	8.05E+10	-2.8619123	-2.7728186	2.94E+10	8.05E+10	-11.879991	-9.4918451	3.4456532	3.0237281	17.286829	11.097814	9.4528112	6.4602399	5.4635439	5.8434367	-0.75821775	-0.75899488	-0.48944166	-0.41007844	0.15040919	0.10367339	1.9886007	2.0669293	-0.85426527	-0.85414499	-0.35058248	-0.29831246	0.1821873	0.1732959	2.1185956	2.1786354	-0.42783704	-0.47910434	-0.23844305	-0.21368495	0.25775439	0.20724915	2.2727766	2.3551476	0.017509794	0.017204659	3.0430934	2.2947936	6.6146646	4.9187646	1.6588919	2.0916965	0.64015943	1.5755579	0.90837193	1.8365581	-1.2585945	-1.85755	0	0	4.4170513	4.2130013	3.6347482	3.881639	-1.0069259	-0.99534577	4.9767804	4.6698728	14	14	1.1925596	1.03008	2.792654	3.2013936	8.1000004	8.1000004	3.4082839	3.4082839	1.9911112	2.2857144	5.5951948	5.5951948	2.2441437	2.2441437	1.2599444	1.4463648	1.2556422	1.2556422	3	2	2	1	0	0	1.273	1.918	-0.99233001	-1.8282	1.5429585	2.2537937	-44891.316	-41063.898	-187387.88	-179690.89	-114.00329	-73.346039	-9.2571297	-9.6451597	9.2571297	9.6451597	-0.34658	-0.52237999	3.5745182	3.902669	0	0.34659702	0.26179397	0.69053531	0.74254757	6	6	1	1	1	1	0	0	1.1435173	0.89071107	-1.1435173	-0.89071107	0.25686762	0.32697934	0.31399009	0.36767191	0	15.004698	27.728603	17.061544	0	0	0	0	20.648346	10.324173	14.708499	14.708499	0	0	24.509808	45.466026	24.509808	24.509808	0	0	0	0	0	13.566921	13.566921	15.535081	7.7675405	0.54351544	0.68757242	0.55324155	0.6152603	0.20609452	0.14375429	0.45648456	0.31242761	0.44675845	0.3847397	0.25039005	0.16867331	76.748222	102.04208	78.12162	91.310295	29.102001	21.334461	64.458847	46.367134	63.085449	57.098915	35.356846	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	2.0402913	2.2536807	-41581.129	-38255.441	-184630.39	-176494	-112.35474	-75.553513	-9.3831501	-9.8126602	9.3831501	9.8126602	-0.57612002	-0.49136001	630.51788	729.58112	214.55222	190.58623	427.45859	540.57526	619.02496	728.00079	249.78767	212.19759	367.12866	515.80316	13.601581	1.5804119	141.20706	148.40921	141.20706	148.40921	3	3	0	0	2.1365707	2.3148773	1	1	0.69999999	0	1.0904	1.69322	25.385227	0	7.7454643	7.7454643	0	0	25.385227	25.385227	27.047791	30.233366	0	0	0	0	70.572739	70.572739	0	0	5.2434282	33.326015	3.5066099	3.8138299	23.862217	23.862217	25.385227	0	25.385227	25.385227	8.4290028	6.37115	0	0	70.572739	70.572739	7.7454643	7.7454643	0	33.326015	1.9955703	2.249748	1.4570894	1.4591824	0.264063	0.29509166	57.529999	37.299999	0.72192812	0.72192812	4.321928	4.321928	2.1508632	2.2245147	6.3392239	6.3255587	141.20706	148.40921	171.52238	187.42935	123.75	137.125	146.84282	160.46295	0	0	0	0	73.901039	97.059509	14.708499	14.708499	40.700764	27.133842	4.1316624	5.4185605	0.12891091	0.24381192	3.0399685	2.8977411	2.3863378	2.0171468	1.3811328	1.1084774	0.76460892	0.46454155	0.37496516	0.19880664	0.10444269	0.048538003	0.003713427	0.005392788	0	0	369.625	426.125	202.75	243.125	151.75	188.125	131.625	166.625	114	148	93.375	105.625	50.625	55.625	21	28.5	0.5	0.5	0.5	6.5	0.70710677	6.5192022	0.5	1.118034	0.5	0.5	0.70710677	0.70710677	-2.1349969	-2.0585947	-2.1030979	-2.0443769	-2.0548558	-2.033746	-5.5056005	-5.2037349	-5.1245027	-5.1845617	-5.0873437	-5.1748896	1.1524351	1.1645131	216.375	179	266	214.125	181.875	140.375	79.125	46.75	29	17.25	7.75	3.875	0.375	0.625	0	0	0.19686985	0.095016614	0.05887939	0.023255814	1.4700758	1.2504904	1.4189216	1.1990354	1.5765135	1.3696629	1.8721858	1.6648248	2.0826175	1.8764578	1.9935706	1.6103327	1.0258491	0.91204768	0.1923407	0.55457705	0.5624491	0.66302377	1.5517383	2.1146455	2.2290576	3.0531223	2.5174792	3.6885462	2.5570891	4.0723929	3.3663187	5.2195187	4.9499621	5.391602	0	0	1.2391664	1.2614437	265.80368	284.19815	329.375	358.5	701.75	662.5	412.75	344	210.5	155.25	85.375	50.625	29.875	17.875	7.75	3.875	0.375	0.625	0	0	485.375	483.5	146.75	129.875	28.625	14.875	6.25	3.875	0.875	0.625	0	0	0	0	138.12199	136.14999	114	117	12	11	46	46
Sailcylic acid	4-methylbenzoic acid	No	OP	O=C(O)c1c(O)cccc1	O=C(O)c1ccc(C)cc1	2.2092648	2.7964301	-44749.195	-40948.895	-188477.86	-179797.78	-113.93039	-75.838829	-9.4849396	-9.8258801	9.4849396	9.8258801	-0.57546002	-0.46404999	18.726757	21.018345	297.78552	320.60037	297.78552	320.60037	1	1	1	1	0	0	0	0	3	2	6	6	16	18	3	2	6	4	10	10	6	7	24.083853	25.058651	1.5052408	1.3921472	7	8	0	0	0	6	8	0	0	0	3	2	0	0	0	2.4522195	2.3101141	-2.1709793	-2.27864	-0.62934113	-0.60994148	0.68945879	0.6534192	2.1936312	2.2438807	-2.1012006	-2.1616442	-0.55085629	-0.51458442	0.7430222	0.71033216	2.3323722	2.3764119	-1.8643987	-1.9878585	-0.4516463	-0.42967278	0.82462782	0.79046726	2.4917603	2.5476093	7.517242	9.7036562	1	1	0.1	0.1	6	6	16	18	1	1	10	10	1	2	1	1	0.1	0.1	9	11	0	0	7.5604777	7.5604777	5.1120768	5.6648631	3.809401	4.809401	4.5604777	5.5604777	4.7152143	4.6983771	2.728688	2.9990981	2.0773504	2.5713673	2.9831634	3.5436769	0	0	0	0	1.1161374	0.99926603	0.80527097	0.72640705	5	6	9.8512259	7.6625547	5.6355033	4.0178943	-14.146286	-11.703471	-8.6827421	-5.8218293	9.16E-07	4.68E-14	0	0	2.94E+10	1.30E+10	-2.8619123	-2.8278949	2.94E+10	1.30E+10	-11.879991	-9.5515213	3.4456532	2.993613	17.286829	11.088458	9.4528112	6.4728765	5.4635439	5.8816419	-0.75821775	-0.76092237	-0.48944166	-0.42253673	0.15040919	0.10562832	1.9886007	2.061069	-0.85426527	-0.8541218	-0.35058248	-0.30489099	0.1821873	0.17916173	2.1185956	2.1751938	-0.42783704	-0.47876453	-0.23844305	-0.22336918	0.25775439	0.21619597	2.2727766	2.349946	0.017509794	0.014920024	3.0430934	2.2947257	6.6146646	4.9204535	1.6588919	2.0932884	0.64015943	1.5752028	0.90837193	1.8361248	-1.2585945	-1.8569556	0	0	4.4170513	4.2130013	3.6347482	3.881639	-1.0069259	-0.99534994	4.9767804	4.6694822	14	14	1.1925596	1.030057	2.792654	3.2019267	8.1000004	8.1000004	3.4082839	3.4082839	1.9911112	2.2857144	5.5951948	5.5951948	2.2441437	2.2441437	1.2599444	1.4463648	1.2556422	1.2556422	3	2	2	1	0	0	1.273	1.881	-0.99233001	-1.8282	1.5429585	2.3255525	-44891.316	-41064.078	-187387.88	-178928.86	-114.00329	-73.524628	-9.2571297	-9.7383804	9.2571297	9.7383804	-0.34658	-0.59603	3.5745182	3.902669	0	0.34659702	0.17459813	0.69053531	0.8294971	6	6	1	1	1	1	0	0	1.1435173	0.89049762	-1.1435173	-0.89049762	0.25686762	0.32704854	0.31399009	0.36776012	0	15.004698	27.728603	17.061544	0	0	0	0	20.648346	10.324173	14.708499	14.708499	0	0	24.509808	43.257484	24.509808	26.718348	0	0	0	0	0	13.566921	13.566921	15.535081	7.7675405	0.54351544	0.68757242	0.55324155	0.6152603	0.20609452	0.14375429	0.45648456	0.31242761	0.44675845	0.3847397	0.25039005	0.16867331	76.748222	102.04208	78.12162	91.310295	29.102001	21.334461	64.458847	46.367134	63.085449	57.098915	35.356846	25.032671	0.40000001	0.5	0.66666669	1	2.0402913	2.6035209	-41581.129	-38255.641	-184630.39	-175803.05	-112.35474	-75.754318	-9.3831501	-9.8654499	9.3831501	9.8654499	-0.57612002	-0.52181	630.51788	773.37054	214.55222	134.75313	427.45859	640.19769	619.02496	771.79022	249.78767	252.89268	367.12866	518.8974	13.601581	1.5804119	141.20706	148.40921	141.20706	148.40921	3	3	0	0	2.1365707	2.3833344	1	1	0.69999999	0	1.0904	1.69322	25.385227	0	7.7454643	7.7454643	0	0	25.385227	25.385227	27.047791	30.233366	0	0	0	0	70.572739	70.572739	0	0	5.2434282	33.326015	3.5066099	3.8138299	23.862217	23.862217	25.385227	0	25.385227	25.385227	8.4290028	6.37115	0	0	70.572739	70.572739	7.7454643	7.7454643	0	33.326015	1.9955703	2.4158368	1.4570894	1.2841228	0.264063	0.29508856	57.529999	37.299999	0.72192812	0.72192812	4.321928	4.321928	2.1508632	2.3442218	6.3392239	6.3056221	141.20706	148.40921	171.52238	187.42935	123.75	136.25	146.84282	159.22061	0	0	0	0	73.901039	97.059509	14.708499	14.708499	40.700764	27.133842	4.1316624	5.8408322	0.12891091	0.2500667	3.0399685	2.9188821	2.3863378	2.0845656	1.3811328	1.1145234	0.76460892	0.45748779	0.37496516	0.19994889	0.10444269	0.043704011	0.003713427	0.007484135	0	0	369.625	432.375	202.75	246.25	151.75	187.75	131.625	165.625	114	146.875	93.375	107.5	50.625	59.75	21	30.25	0.5	0.5	0.5	6.5	0.70710677	6.5192022	0.5	1	0.5	0.5	0.70710677	1.118034	-2.1349969	-2.0467517	-2.1030979	-2.0392938	-2.0548558	-2.0254707	-5.5056005	-5.25459	-5.1245027	-5.2545552	-5.0873437	-5.1517811	1.1524351	1.1657606	216.375	186.75	266	220.75	181.875	140.5	79.125	46.625	29	16.875	7.75	3.25	0.375	0.875	0	0	0.19686985	0.095872171	0.05887939	0.020377358	1.4700758	1.2561911	1.4189216	1.2327484	1.5765135	1.5230179	1.8721858	1.818468	2.0826175	2.0462432	1.9935706	1.5046934	1.0258491	0.83231711	0.1923407	0.59155208	0.5624491	0.71614516	1.5517383	2.1535623	2.2290576	3.2272201	2.5174792	3.9904416	2.5570891	4.3184867	3.3663187	5.2282104	4.9499621	5.6099572	0	0	1.2391664	1.2577461	265.80368	283.44354	329.375	356.5	701.75	671.125	412.75	351.5	210.5	154.625	85.375	50.375	29.875	18	7.75	3.375	0.375	0.875	0	0	485.375	484.375	146.75	130.75	28.625	14.125	6.25	3.75	0.875	1.125	0	0.125	0	0	138.12199	136.14999	114	120	12	11	46	46
Sailcylic acid	2-nitrobenzamide	No	OP	O=C(O)c1c(O)cccc1	O=[N+]([O-])c1c(C(=O)N)cccc1	2.2092648	6.6256027	-44749.195	-54203.668	-188477.86	-251577.67	-113.93039	-6.9549298	-9.4849396	-10.74602	9.4849396	10.74602	-0.57546002	-1.1318901	18.726757	20.926758	297.78552	322.53464	297.78552	322.53464	1	1	1	1	0	0	0	0	3	1	6	6	16	18	3	1	6	2	10	12	6	7	24.083853	33.142502	1.5052408	1.8412502	7	7	0	0	0	6	6	0	0	2	3	3	0	0	0	2.4522195	2.5854459	-2.1709793	-2.1676178	-0.62934113	-0.58470666	0.68945879	0.64413494	2.1936312	2.2776952	-2.1012006	-2.4576108	-0.55085629	-0.50321871	0.7430222	0.70968896	2.3323722	2.3234222	-1.8643987	-1.8986244	-0.4516463	-0.43669635	0.82462782	0.78885633	2.4917603	2.5275078	7.517242	8.1132421	1	2	0.1	0.16666667	6	6	16	18	1	2	10	12	1	2	1	2	0.1	0.16666667	9	10	0	0	7.5604777	9.1378279	5.1120768	6.0587096	3.809401	3.809401	4.5604777	4.5604777	4.7152143	5.6258979	2.728688	3.1589048	2.0773504	2.0773504	2.9831634	2.9831634	0	0	0	0	1.1161374	1.1898729	0.80527097	0.86057937	5	5	9.8512259	14.293278	5.6355033	5.4124789	-14.146286	-16.835554	-8.6827421	-5.8081474	9.16E-07	0.000129204	0	0	2.94E+10	2.29E+09	-2.8619123	-3.4751968	2.94E+10	2.29E+09	-11.879991	-17.98315	3.4456532	3.9738874	17.286829	12.146917	9.4528112	10.71493	5.4635439	11.027407	-0.75821775	-0.8160646	-0.48944166	-0.44559866	0.15040919	0.090237387	1.9886007	2.1032467	-0.85426527	-1.3703469	-0.35058248	-0.27061343	0.1821873	0.16303998	2.1185956	2.1583867	-0.42783704	-0.49122706	-0.23844305	-0.20506467	0.25775439	0.22058716	2.2727766	2.3523178	0.017509794	0.044073656	3.0430934	4.7687407	6.6146646	7.1835566	1.6588919	2.3787475	0.64015943	1.1213793	0.90837193	1.1213793	-1.2585945	-1.890115	0	0	4.4170513	5.4585238	3.6347482	4.2686186	-1.0069259	0	4.9767804	14	14	14	1.1925596	1	2.792654	0	8.1000004	10.083333	3.4082839	4.296875	1.9911112	2.4930749	5.5951948	6.4012899	2.2441437	2.5998101	1.2599444	1.4517874	1.2556422	1.3868449	3	5	2	2	0	0	1.273	0.78200001	-0.99233001	-2.4272299	1.5429585	6.4592452	-44891.316	-54342.645	-187387.88	-249873.31	-114.00329	3.5044701	-9.2571297	-10.57882	9.2571297	10.57882	-0.34658	-1.26643	3.5745182	4.1123996	1	0.34659702	0.49915338	0.69053531	0.57900065	6	6	1	1	1	2	0	0	1.1435173	1.308681	-1.1435173	-1.308681	0.25686762	0.21652886	0.31399009	0.27942193	0	12.254904	27.728603	21.089579	0	2.2085397	0	17.238026	20.648346	0	14.708499	19.649082	0	0	24.509808	12.254904	24.509808	24.509808	0	0	0	0	0	13.566921	47.497971	15.535081	6.6511192	0.54351544	0.54823142	0.55324155	0.5565449	0.20609452	0.33148324	0.45648456	0.45176858	0.44675845	0.44345507	0.25039005	0.12028533	76.748222	89.555756	78.12162	90.913803	29.102001	54.14909	64.458847	73.798172	63.085449	72.440132	35.356846	19.649082	0.40000001	0.40000001	0.66666669	0.66666669	2.0402913	6.2563767	-41581.129	-48984.035	-184630.39	-243008.92	-112.35474	-19.508221	-9.3831501	-10.04003	9.3831501	10.04003	-0.57612002	-1.21279	630.51788	851.1109	214.55222	408.85794	427.45859	474.26108	619.02496	819.10278	249.78767	407.45297	367.12866	407.30618	13.601581	36.351753	141.20706	163.35393	141.20706	163.35393	3	3	0	1	2.1365707	2.2633994	1	1	0.69999999	0.083333336	1.0904	0.69370002	25.385227	32.897186	7.7454643	12.344399	0	0	25.385227	50.935009	27.047791	27.047791	0	0	0	0	70.572739	70.572739	0	0	5.2434282	2.7567475	3.5066099	4.1614299	23.862217	30.947832	25.385227	0	25.385227	50.935009	8.4290028	3.185575	0	35.653934	70.572739	70.572739	7.7454643	5.2587838	0	0	1.9955703	1.9847109	1.4570894	1.6159436	0.264063	0.41666481	57.529999	88.910004	0.72192812	0.65002245	4.321928	4.5849624	2.1508632	2.2819316	6.3392239	6.8899331	141.20706	163.35393	171.52238	193.05133	123.75	139.625	146.84282	166.9099	0	13.566921	0	17.742489	73.901039	76.170105	14.708499	46.880581	40.700764	31.30941	4.1316624	5.0558538	0.12891091	0.123343	3.0399685	2.9921572	2.3863378	2.4681861	1.3811328	1.6658821	0.76460892	0.87965935	0.37496516	0.38592207	0.10444269	0.1280261	0.003713427	0.044424273	0	0.010351541	369.625	428.5	202.75	229.875	151.75	165.25	131.625	140	114	117.25	93.375	91.75	50.625	54	21	27.625	0.5	1.8708287	0.5	0.5	0.70710677	1.5	0.5	0.70710677	0.5	0.5	0.70710677	0.5	-2.1349969	-2.2940843	-2.1030979	-2.2879503	-2.0548558	-2.2837274	-5.5056005	-6.5603542	-5.1245027	-6.4750438	-5.0873437	-6.4028258	1.1524351	1.168588	216.375	160.875	266	221.625	181.875	192.75	79.125	84.375	29	29.5	7.75	10.25	0.375	3.75	0	0.875	0.19686985	0.22163388	0.05887939	0.08392857	1.4700758	1.5142655	1.4189216	1.5502462	1.5765135	1.7583662	1.8721858	2.0697594	2.0826175	2.3855202	1.9935706	2.4948964	1.0258491	1.5629469	0.1923407	0.85627556	0.5624491	0.60167998	1.5517383	1.5141116	2.2290576	2.1461599	2.5174792	2.6936998	2.5570891	3.3766644	3.3663187	4.0972476	4.9499621	5.150949	0	4.9618278	1.2391664	1.2784475	265.80368	294.98669	329.375	377.125	701.75	801.875	412.75	509.625	210.5	278	85.375	108.25	29.875	36.625	7.75	11.75	0.375	3.75	0	0.875	485.375	641	146.75	288	28.625	85.25	6.25	23.875	0.875	7.125	0	1.5	0	0	138.12199	166.136	114	188	12	16	46	56
Sailcylic acid	3-nitrobenzamide	Yes	OP	O=C(O)c1c(O)cccc1	O=[N+]([O-])c1cc(C(=O)N)ccc1	2.2092648	1.6988782	-44749.195	-54207.766	-188477.86	-243884.5	-113.93039	-11.21342	-9.4849396	-10.84908	9.4849396	10.84908	-0.57546002	-1.3331	18.726757	20.926758	297.78552	323.77954	297.78552	323.77954	1	1	1	1	0	0	0	0	3	1	6	6	16	18	3	1	6	2	10	12	6	7	24.083853	33.142502	1.5052408	1.8412502	7	7	0	0	0	6	6	0	0	2	3	3	0	0	0	2.4522195	2.4419808	-2.1709793	-2.173847	-0.62934113	-0.62150639	0.68945879	0.67570043	2.1936312	2.25317	-2.1012006	-2.4579301	-0.55085629	-0.55475259	0.7430222	0.71831417	2.3323722	2.3223822	-1.8643987	-1.8940754	-0.4516463	-0.46047983	0.82462782	0.82815611	2.4917603	2.5200059	7.517242	8.1132421	1	2	0.1	0.16666667	6	6	16	18	1	2	10	12	1	2	1	2	0.1	0.16666667	9	10	0	0	7.5604777	9.1378279	5.1120768	6.0587096	3.809401	3.809401	4.5604777	4.5604777	4.7152143	5.6090608	2.728688	3.1529217	2.0773504	2.0713673	2.9831634	2.9663265	0	0	0	0	1.1161374	1.1782695	0.80527097	0.86057937	5	6	9.8512259	24.679375	5.6355033	5.3885832	-14.146286	-0.70969123	-8.6827421	8.9730453	9.16E-07	4.72E-14	0	0	2.94E+10	2.36E+12	-2.8619123	-2.6661816	2.94E+10	2.36E+12	-11.879991	-14.872872	3.4456532	3.9061027	17.286829	7.9298868	9.4528112	6.411644	5.4635439	9.6827364	-0.75821775	-0.81673664	-0.48944166	-0.45229775	0.15040919	0.10782415	1.9886007	2.0880406	-0.85426527	-1.3703321	-0.35058248	-0.30003044	0.1821873	0.17246847	2.1185956	2.1528516	-0.42783704	-0.49124217	-0.23844305	-0.21768905	0.25775439	0.22797954	2.2727766	2.3436308	0.017509794	0	3.0430934	4.8324347	6.6146646	7.4588933	1.6588919	2.7959349	0.64015943	1.0204688	0.90837193	1.0204688	-1.2585945	-1.8200525	0	0	4.4170513	5.452817	3.6347482	4.2678523	-1.0069259	0	4.9767804	14	14	14	1.1925596	1	2.792654	0	8.1000004	10.083333	3.4082839	4.296875	1.9911112	2.7777777	5.5951948	6.4012899	2.2441437	2.5998101	1.2599444	1.6175778	1.2556422	1.3868449	3	5	2	2	0	0	1.273	0.82099998	-0.99233001	-2.4272299	1.5429585	4.3118911	-44891.316	-54342.438	-187387.88	-242604.73	-114.00329	3.4693201	-9.2571297	-10.63514	9.2571297	10.63514	-0.34658	-1.46163	3.5745182	4.1086617	1	0.34659702	0.24669982	0.69053531	0.75330019	6	6	1	1	1	2	0	0	1.1435173	1.2539902	-1.1435173	-1.2539902	0.25686762	0.21679081	0.31399009	0.2917538	0	26.718348	27.728603	21.089579	0	0	0	17.238026	20.648346	12.949531	14.708499	6.6995511	0	0	24.509808	12.254904	24.509808	12.254904	0	0	0	0	0	13.566921	47.497971	15.535081	6.6511192	0.54351544	0.54823142	0.55324155	0.48152435	0.20609452	0.33148324	0.45648456	0.45176858	0.44675845	0.51847565	0.25039005	0.12028533	76.748222	89.555756	78.12162	78.658897	29.102001	54.14909	64.458847	73.798172	63.085449	84.69503	35.356846	19.649082	0.40000001	0.5	0.66666669	1	2.0402913	1.7068863	-41581.129	-48986.438	-184630.39	-236079.95	-112.35474	-22.33033	-9.3831501	-10.13313	9.3831501	10.13313	-0.57612002	-1.4018	630.51788	1092.3618	214.55222	269.48547	427.45859	822.8764	619.02496	1092.3618	249.78767	646.61633	367.12866	445.74557	13.601581	0	141.20706	163.35393	141.20706	163.35393	3	3	0	1	2.1365707	2.5641971	1	1	0.69999999	0.83333331	1.0904	0.69370002	25.385227	32.897186	7.7454643	12.344399	0	0	25.385227	50.935009	27.047791	27.047791	0	0	0	0	70.572739	70.572739	0	0	5.2434282	2.7567475	3.5066099	4.1614299	23.862217	30.947832	25.385227	0	25.385227	50.935009	8.4290028	3.185575	0	35.653934	70.572739	70.572739	7.7454643	5.2587838	0	0	1.9955703	2.1412246	1.4570894	1.5986793	0.264063	0	57.529999	88.910004	0.72192812	0.65002245	4.321928	4.5849624	2.1508632	2.4735358	6.3392239	6.8644905	141.20706	163.35393	171.52238	193.05133	123.75	141	146.84282	166.01479	0	13.566921	0	17.742489	73.901039	76.170105	14.708499	46.880581	40.700764	31.30941	4.1316624	3.694813	0.12891091	0.1511718	3.0399685	3.0448763	2.3863378	2.6669593	1.3811328	1.9885854	0.76460892	0.75326246	0.37496516	0.33807263	0.10444269	0.13816914	0.003713427	0.053839933	0	0.010915558	369.625	475.625	202.75	274.75	151.75	193.25	131.625	153	114	122.875	93.375	99.375	50.625	74.375	21	50.125	0.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.5	0.5	0.70710677	0.70710677	0.5	-2.1349969	-2.3575728	-2.1030979	-2.3566287	-2.0548558	-2.3411868	-5.5056005	-6.4468808	-5.1245027	-6.4282165	-5.0873437	-6.37819	1.1524351	1.1805631	216.375	194.25	266	262.125	181.875	204.875	79.125	71.375	29	27.5	7.75	10.875	0.375	4.125	0	0.875	0.19686985	0.17464425	0.05887939	0.080065362	1.4700758	0.57567871	1.4189216	0.5267629	1.5765135	0.5408482	1.8721858	0.61664093	2.0826175	0.73467475	1.9935706	0.62274456	1.0258491	0.22062442	0.1923407	0.32326806	0.5624491	0.50560689	1.5517383	0.78861183	2.2290576	1.1112779	2.5174792	2.2359369	2.5570891	3.1721296	3.3663187	4.4620953	4.9499621	4.9775376	0	5.9688025	1.2391664	1.2664576	265.80368	298.47034	329.375	378	701.75	851.875	412.75	552.25	210.5	288	85.375	93.125	29.875	33.75	7.75	12.25	0.375	4.125	0	0.875	485.375	657.625	146.75	290.125	28.625	83.125	6.25	21.75	0.875	6.25	0	1.375	0	0	138.12199	166.136	114	197	12	15	46	56
Sailcylic acid	4-nitrobenzamide	Yes	OP	O=C(O)c1c(O)cccc1	O=[N+]([O-])c1ccc(C(=O)N)cc1	2.2092648	4.8000274	-44749.195	-54207.488	-188477.86	-241813.5	-113.93039	-10.93392	-9.4849396	-10.79514	9.4849396	10.79514	-0.57546002	-1.4876699	18.726757	20.926758	297.78552	324.35437	297.78552	324.35437	1	1	1	1	0	0	0	0	3	1	6	6	16	18	3	1	6	2	10	12	6	7	24.083853	33.142502	1.5052408	1.8412502	7	7	0	0	0	6	6	0	0	2	3	3	0	0	0	2.4522195	2.3313606	-2.1709793	-2.1757815	-0.62934113	-0.64740723	0.68945879	0.69959992	2.1936312	2.2460606	-2.1012006	-2.4579799	-0.55085629	-0.56862271	0.7430222	0.73025155	2.3323722	2.3220718	-1.8643987	-1.8926876	-0.4516463	-0.48018011	0.82462782	0.85949534	2.4917603	2.5178497	7.517242	8.1132421	1	2	0.1	0.16666667	6	6	16	18	1	2	10	12	1	2	1	2	0.1	0.16666667	9	10	0	0	7.5604777	9.1378279	5.1120768	6.0587096	3.809401	3.809401	4.5604777	4.5604777	4.7152143	5.6090608	2.728688	3.1529217	2.0773504	2.0713673	2.9831634	2.9663265	0	0	0	0	1.1161374	1.1761841	0.80527097	0.86057937	5	7	9.8512259	30.504381	5.6355033	5.3559251	-14.146286	5.5444455	-8.6827421	15.26415	9.16E-07	9.53E-15	0	0	2.94E+10	7.41E+09	-2.8619123	-2.7887733	2.94E+10	7.41E+09	-11.879991	-15.445604	3.4456532	3.9600785	17.286829	7.9010439	9.4528112	5.9242277	5.4635439	9.7197046	-0.75821775	-0.81670791	-0.48944166	-0.4464919	0.15040919	0.11016829	1.9886007	2.0816998	-0.85426527	-1.37033	-0.35058248	-0.30069253	0.1821873	0.17799145	2.1185956	2.1499765	-0.42783704	-0.49113113	-0.23844305	-0.22696163	0.25775439	0.23406	2.2727766	2.3393211	0.017509794	0	3.0430934	4.8434176	6.6146646	7.5103564	1.6588919	2.8808727	0.64015943	1.0043944	0.90837193	1.0043944	-1.2585945	-1.8078282	0	0	4.4170513	5.4564285	3.6347482	4.2683372	-1.0069259	0	4.9767804	14	14	14	1.1925596	1	2.792654	0	8.1000004	10.083333	3.4082839	4.296875	1.9911112	2.7777777	5.5951948	6.4012899	2.2441437	2.5998101	1.2599444	1.6175778	1.2556422	1.3868449	3	5	2	2	0	0	1.273	0.78399998	-0.99233001	-2.4272299	1.5429585	4.4349551	-44891.316	-54344.547	-187387.88	-240511.95	-114.00329	1.3591599	-9.2571297	-10.57996	9.2571297	10.57996	-0.34658	-1.35111	3.5745182	4.1086617	1	0.34659702	0.13974147	0.69053531	0.86025852	6	6	1	1	1	2	0	0	1.1435173	1.2364148	-1.1435173	-1.2364148	0.25686762	0.21931531	0.31399009	0.29590288	0	26.718348	27.728603	21.089579	0	0	0	17.238026	20.648346	12.949531	14.708499	6.6995511	0	0	24.509808	24.509808	24.509808	0	0	0	0	0	0	13.566921	47.497971	15.535081	6.6511192	0.54351544	0.54823142	0.55324155	0.48152435	0.20609452	0.33148324	0.45648456	0.45176858	0.44675845	0.51847565	0.25039005	0.12028533	76.748222	89.555756	78.12162	78.658897	29.102001	54.14909	64.458847	73.798172	63.085449	84.69503	35.356846	19.649082	0.40000001	0.42857143	0.66666669	0.75	2.0402913	4.4665523	-41581.129	-48985.449	-184630.39	-233897.09	-112.35474	-21.339161	-9.3831501	-10.20824	9.3831501	10.20824	-0.57612002	-1.60325	630.51788	1222.7729	214.55222	170.87209	427.45859	1051.9009	619.02496	1222.7729	249.78767	352.40723	367.12866	870.36572	13.601581	0	141.20706	163.35393	141.20706	163.35393	3	4	0	1	2.1365707	2.7129455	1	1	0.69999999	0.083333336	1.0904	0.69370002	25.385227	32.897186	7.7454643	12.344399	0	0	25.385227	50.935009	27.047791	27.047791	0	0	0	0	70.572739	70.572739	0	0	5.2434282	2.7567475	3.5066099	4.1614299	23.862217	30.947832	25.385227	0	25.385227	50.935009	8.4290028	3.185575	0	35.653934	70.572739	70.572739	7.7454643	5.2587838	0	0	1.9955703	2.401618	1.4570894	1.3493451	0.264063	0	57.529999	88.910004	0.72192812	0.65002245	4.321928	4.5849624	2.1508632	2.6133058	6.3392239	6.8320513	141.20706	163.35393	171.52238	193.05133	123.75	141.25	146.84282	164.69667	0	13.566921	0	17.742489	73.901039	76.170105	14.708499	46.880581	40.700764	31.30941	4.1316624	3.5784836	0.12891091	0.16889441	3.0399685	3.1004405	2.3863378	2.827431	1.3811328	2.2697856	0.76460892	0.70395321	0.37496516	0.27885354	0.10444269	0.09179344	0.003713427	0.040896963	0	0.007388825	369.625	465.875	202.75	272.5	151.75	188.875	131.625	143.25	114	110.375	93.375	86.625	50.625	71.375	21	52.5	0.5	0.5	0.5	0.5	0.70710677	1	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.1349969	-2.3218033	-2.1030979	-2.3133585	-2.0548558	-2.3071356	-5.5056005	-6.5177035	-5.1245027	-6.3663292	-5.0873437	-6.2670679	1.1524351	1.180208	216.375	196.25	266	284.5	181.875	231.75	79.125	61.625	29	22.25	7.75	7	0.375	2.875	0	0.75	0.19686985	0.1482462	0.05887939	0.05322862	1.4700758	0.46934873	1.4189216	0.40426195	1.5765135	0.34260961	1.8721858	0.26820734	2.0826175	0.24410039	1.9935706	0.33411768	1.0258491	0.30066925	0.1923407	0.34473112	0.5624491	0.38709337	1.5517383	0.38656434	2.2290576	0.47702849	2.5174792	1.8248966	2.5570891	3.3124638	3.3663187	5.7887697	4.9499621	6.4371548	0	6.2822728	1.2391664	1.2640395	265.80368	297.06348	329.375	375.5	701.75	879	412.75	598.375	210.5	310.875	85.375	80.875	29.875	28	7.75	7.625	0.375	2.875	0	0.75	485.375	682.75	146.75	313.875	28.625	79.125	6.25	19.25	0.875	5.75	0	0.625	0	0	138.12199	166.136	114	206	12	15	46	56
Sailcylic acid	2-hydroxybenzamide	Yes	OP	O=C(O)c1c(O)cccc1	O=C(N)c1c(O)cccc1	2.2092648	3.8896804	-44749.195	-42444.27	-188477.86	-186099.22	-113.93039	-62.451	-9.4849396	-9.2981997	9.4849396	9.2981997	-0.57546002	-0.26249	18.726757	19.691551	297.78552	304.73099	297.78552	304.73099	1	1	1	1	0	0	0	0	3	2	6	6	16	17	3	2	6	4	10	10	6	6	24.083853	28.183899	1.5052408	1.6578765	7	7	0	0	0	6	7	0	0	1	3	2	0	0	0	2.4522195	2.4522195	-2.1709793	-2.2027767	-0.62934113	-0.65055907	0.68945879	0.69603491	2.1936312	2.2059813	-2.1012006	-2.4557157	-0.55085629	-0.58408511	0.7430222	0.73457515	2.3323722	2.3302615	-1.8643987	-1.8849934	-0.4516463	-0.47917178	0.82462782	0.85186768	2.4917603	2.5167747	7.517242	7.950449	1	1	0.1	0.1	6	6	16	17	1	1	10	10	1	2	1	1	0.1	0.1	9	10	0	0	7.5604777	7.5604777	5.1120768	5.2422132	3.809401	3.809401	4.5604777	4.5604777	4.7152143	4.7152143	2.728688	2.7937562	2.0773504	2.0773504	2.9831634	2.9831634	0	0	0	0	1.1161374	1.0745387	0.80527097	0.77186263	5	5	9.8512259	2.1701744	5.6355033	3.8158994	-14.146286	-18.695351	-8.6827421	-14.114732	9.16E-07	-9.68E-08	0	0	2.94E+10	6.13E+11	-2.8619123	-1.8096623	2.94E+10	6.13E+11	-11.879991	-14.03807	3.4456532	4.2734489	17.286829	10.281421	9.4528112	8.1955576	5.4635439	4.5806184	-0.75821775	-0.81692779	-0.48944166	-0.45078516	0.15040919	0.11772886	1.9886007	2.0157318	-0.85426527	-1.3703424	-0.35058248	-0.31586617	0.1821873	0.16726157	2.1185956	2.1292465	-0.42783704	-0.43142635	-0.23844305	-0.22720179	0.25775439	0.24721609	2.2727766	2.3062906	0.017509794	0.033031844	3.0430934	2.7533557	6.6146646	8.1365528	1.6588919	1.5079808	0.64015943	0.55775636	0.90837193	0.54074097	-1.2585945	-1.0849361	0	0	4.4170513	4.4700727	3.6347482	3.7937014	-1.0069259	-0.17911328	4.9767804	7.6611552	14	14	1.1925596	1.6000682	2.792654	0.11766513	8.1000004	8.1000004	3.4082839	3.4082839	1.9911112	1.9911112	5.5951948	5.2554688	2.2441437	2.0894046	1.2599444	1.1643749	1.2556422	1.09808	3	3	2	3	0	0	1.273	0.53899997	-0.99233001	-1.27505	1.5429585	3.0096235	-44891.316	-42560.477	-187387.88	-185013.75	-114.00329	-61.48032	-9.2571297	-9.22682	9.2571297	9.22682	-0.34658	-0.25106999	3.5745182	3.7460229	0	0.34659702	0.34968573	0.69053531	0.70147949	6	6	1	1	1	1	0	0	1.1435173	1.1908956	-1.1435173	-1.1908956	0.25686762	0.21159612	0.31399009	0.3071546	0	0	27.728603	27.728603	0	0	0	17.238026	20.648346	10.324173	14.708499	12.949531	0	0	24.509808	24.509808	24.509808	24.509808	0	0	0	0	0	13.566921	13.566921	15.535081	14.418659	0.54351544	0.64708531	0.55324155	0.53017259	0.20609452	0.19267774	0.45648456	0.35291472	0.44675845	0.46982741	0.25039005	0.16023697	76.748222	93.986244	78.12162	77.005196	29.102001	27.98558	64.458847	51.259285	63.085449	68.240334	35.356846	23.273705	0.40000001	0.40000001	0.66666669	0.66666669	2.0402913	3.7320609	-41581.129	-38898.391	-184630.39	-181160.22	-112.35474	-60.322788	-9.3831501	-9.3098297	9.3831501	9.3098297	-0.57612002	-0.30709001	630.51788	631.0509	214.55222	215.16501	427.45859	431.62714	619.02496	615.30969	249.78767	245.57936	367.12866	367.08542	13.601581	18.386112	141.20706	145.24553	141.20706	145.24553	3	3	0	0	2.1365707	2.1451285	1	1	0.69999999	0.80000001	1.0904	0.49110001	25.385227	58.282413	7.7454643	5.2587838	0	0	25.385227	0	27.047791	27.047791	0	0	0	0	70.572739	70.572739	0	0	5.2434282	5.2434282	3.5066099	3.6624701	23.862217	23.862217	25.385227	25.385227	25.385227	0	8.4290028	8.4290028	0	32.897186	70.572739	70.572739	7.7454643	5.2587838	0	0	1.9955703	2.0326231	1.4570894	1.4519049	0.264063	0.36942244	57.529999	63.32	0.72192812	0.72192812	4.321928	4.321928	2.1508632	2.1508632	6.3392239	6.3392239	141.20706	145.24553	171.52238	177.67151	123.75	127.625	146.84282	151.4581	0	13.566921	0	17.742489	73.901039	73.901039	14.708499	12.949531	40.700764	44.876331	4.1316624	4.5806756	0.12891091	0.12456848	3.0399685	3.0559583	2.3863378	2.4315512	1.3811328	1.4358132	0.76460892	0.78242755	0.37496516	0.39143828	0.10444269	0.14135075	0.003713427	0.045144577	0	0.010051499	369.625	376.75	202.75	211.125	151.75	154	131.625	135.75	114	117.625	93.375	95.25	50.625	53.125	21	23.5	0.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.5	0.5	0.70710677	0.70710677	0.5	-2.1349969	-2.2211437	-2.1030979	-2.2143619	-2.0548558	-2.207124	-5.5056005	-6.5745268	-5.1245027	-6.5252652	-5.0873437	-6.4645014	1.1524351	1.1542665	216.375	170.375	266	202	181.875	137.5	79.125	64.75	29	27.875	7.75	9.75	0.375	3.375	0	0.875	0.19686985	0.22808442	0.05887939	0.080110498	1.4700758	1.462903	1.4189216	1.3723232	1.5765135	1.568203	1.8721858	1.8491687	2.0826175	2.0280559	1.9935706	1.9423763	1.0258491	1.0128306	0.1923407	0.58150959	0.5624491	0.67278636	1.5517383	1.6649978	2.2290576	2.3938844	2.5174792	2.7805481	2.5570891	3.0448198	3.3663187	3.8510437	4.9499621	5.2324581	0	5.078651	1.2391664	1.2449766	265.80368	269.58337	329.375	335.625	701.75	728.75	412.75	437.5	210.5	221.375	85.375	91	29.875	35.125	7.75	10.875	0.375	3.375	0	0.875	485.375	558.375	146.75	235.5	28.625	83.875	6.25	26.25	0.875	7.25	0	1.125	0	0	138.12199	137.138	114	114	12	12	46	46
Sailcylic acid	4-hydroxybenzamide	Yes	OP	O=C(O)c1c(O)cccc1	O=C(N)c1ccc(O)cc1	2.2092648	2.4667902	-44749.195	-42442.207	-188477.86	-181896.86	-113.93039	-60.39048	-9.4849396	-9.4400101	9.4849396	9.4400101	-0.57546002	-0.2448	18.726757	19.691551	297.78552	304.56046	297.78552	304.56046	1	1	1	1	0	0	0	0	3	2	6	6	16	17	3	2	6	4	10	10	6	6	24.083853	28.183899	1.5052408	1.6578765	7	7	0	0	0	6	7	0	0	1	3	2	0	0	0	2.4522195	2.3101141	-2.1709793	-2.201519	-0.62934113	-0.66262192	0.68945879	0.69965345	2.1936312	2.1946325	-2.1012006	-2.4577262	-0.55085629	-0.59936774	0.7430222	0.76334256	2.3323722	2.3288004	-1.8643987	-1.8815364	-0.4516463	-0.48963791	0.82462782	0.8535735	2.4917603	2.5106704	7.517242	7.950449	1	1	0.1	0.1	6	6	16	17	1	1	10	10	1	2	1	1	0.1	0.1	9	10	0	0	7.5604777	7.5604777	5.1120768	5.2422132	3.809401	3.809401	4.5604777	4.5604777	4.7152143	4.6983771	2.728688	2.7877734	2.0773504	2.0713673	2.9831634	2.9663265	0	0	0	0	1.1161374	1.0651495	0.80527097	0.77186263	5	6	9.8512259	1.1548611	5.6355033	3.8026736	-14.146286	-19.90638	-8.6827421	-14.8869	9.16E-07	-9.10E-15	0	0	2.94E+10	4.59E+09	-2.8619123	-1.9877877	2.94E+10	4.59E+09	-11.879991	-16.98628	3.4456532	4.3589072	17.286829	6.0690908	9.4528112	7.8801799	5.4635439	5.0194798	-0.75821775	-0.81690359	-0.48944166	-0.46728563	0.15040919	0.1303679	1.9886007	2.0074322	-0.85426527	-1.3703295	-0.35058248	-0.33330122	0.1821873	0.16353467	2.1185956	2.1231315	-0.42783704	-0.4320704	-0.23844305	-0.23780872	0.25775439	0.26457673	2.2727766	2.3000646	0.017509794	0	3.0430934	2.8099585	6.6146646	8.1847572	1.6588919	1.7553785	0.64015943	0.51300567	0.90837193	0.50539142	-1.2585945	-1.0513862	0	0	4.4170513	4.4669895	3.6347482	3.7932873	-1.0069259	-0.074717127	4.9767804	8.0928545	14	14	1.1925596	1.3043088	2.792654	0.046295639	8.1000004	8.1000004	3.4082839	3.4082839	1.9911112	2.2857144	5.5951948	5.2554688	2.2441437	2.0894046	1.2599444	1.336655	1.2556422	1.09808	3	3	2	3	0	0	1.273	0.54100001	-0.99233001	-1.27505	1.5429585	2.6091383	-44891.316	-42557.301	-187387.88	-181207.13	-114.00329	-58.82032	-9.2571297	-9.2710896	9.2571297	9.2710896	-0.34658	-0.41249999	3.5745182	3.7422845	0	0.34659702	0.17250219	0.69053531	0.82749778	6	6	1	1	1	1	0	0	1.1435173	1.1499745	-1.1435173	-1.1499745	0.25686762	0.21696487	0.31399009	0.31814507	0	2.2085397	27.728603	25.520063	0	0	0	17.238026	20.648346	23.273705	14.708499	0	0	0	24.509808	49.019615	24.509808	0	0	0	0	0	0	13.566921	13.566921	15.535081	14.418659	0.54351544	0.64708531	0.55324155	0.53017259	0.20609452	0.19267774	0.45648456	0.35291472	0.44675845	0.46982741	0.25039005	0.16023697	76.748222	93.986244	78.12162	77.005196	29.102001	27.98558	64.458847	51.259285	63.085449	68.240334	35.356846	23.273705	0.40000001	0.5	0.66666669	1	2.0402913	2.6525288	-41581.129	-38897.949	-184630.39	-176888.45	-112.35474	-59.891529	-9.3831501	-9.4503202	9.3831501	9.4503202	-0.57612002	-0.33405	630.51788	771.78412	214.55222	133.13446	427.45859	638.64972	619.02496	771.78412	249.78767	232.62904	367.12866	539.15509	13.601581	0	141.20706	145.24553	141.20706	145.24553	3	3	0	0	2.1365707	2.3722968	1	1	0.69999999	0.80000001	1.0904	0.49110001	25.385227	58.282413	7.7454643	5.2587838	0	0	25.385227	0	27.047791	27.047791	0	0	0	0	70.572739	70.572739	0	0	5.2434282	5.2434282	3.5066099	3.6624701	23.862217	23.862217	25.385227	25.385227	25.385227	0	8.4290028	8.4290028	0	32.897186	70.572739	70.572739	7.7454643	5.2587838	0	0	1.9955703	2.2811782	1.4570894	1.3244445	0.264063	0	57.529999	63.32	0.72192812	0.72192812	4.321928	4.321928	2.1508632	2.3442218	6.3392239	6.3056221	141.20706	145.24553	171.52238	177.67151	123.75	128.75	146.84282	151.72018	0	13.566921	0	17.742489	73.901039	73.901039	14.708499	12.949531	40.700764	44.876331	4.1316624	3.1693769	0.12891091	0.14660178	3.0399685	3.1302712	2.3863378	2.7731299	1.3811328	1.6676271	0.76460892	0.70472854	0.37496516	0.31393161	0.10444269	0.10489894	0.003713427	0.042204056	0	0.005407197	369.625	385.875	202.75	224.75	151.75	160.625	131.625	130.75	114	107.25	93.375	88.375	50.625	63.875	21	36.25	0.5	2.0615528	0.5	2.236068	0.70710677	0.5	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.1349969	-2.0701549	-2.1030979	-2.0639992	-2.0548558	-2.0584099	-5.5056005	-6.2391572	-5.1245027	-6.1932583	-5.0873437	-6.0607018	1.1524351	1.1636132	216.375	182.5	266	226.5	181.875	145.75	79.125	52	29	23.625	7.75	8.5	0.375	3.375	0	0.625	0.19686985	0.18832685	0.05887939	0.070745699	1.4700758	0.4272157	1.4189216	0.44155416	1.5765135	0.49758145	1.8721858	0.53041881	2.0826175	0.52117985	1.9935706	0.46271065	1.0258491	0.278988	0.1923407	0.59329468	0.5624491	0.40512177	1.5517383	0.67505395	2.2290576	1.2627724	2.5174792	1.8525373	2.5570891	2.6920204	3.3663187	4.7330136	4.9499621	5.6137309	0	5.6866541	1.2391664	1.2339022	265.80368	271.29379	329.375	334.75	701.75	765.875	412.75	486.625	210.5	226.375	85.375	75	29.875	30.25	7.75	9.25	0.375	3.375	0	0.625	485.375	583.375	146.75	260.125	28.625	80.625	6.25	23	0.875	6.625	0	0.75	0	0	138.12199	137.138	114	120	12	11	46	46
Sailcylic acid	3-fluorobenzamide	No	OP	O=C(O)c1c(O)cccc1	Fc1cc(C(=O)N)ccc1	2.2092648	4.4164662	-44749.195	-45919.102	-188477.86	-185219.08	-113.93039	-60.394169	-9.4849396	-9.8544302	9.4849396	9.8544302	-0.57546002	-0.41973001	18.726757	18.779758	297.78552	302.57086	297.78552	302.57086	1	1	1	1	0	0	0	0	3	1	6	6	16	16	3	1	6	2	10	10	6	7	24.083853	28.838741	1.5052408	1.8024213	7	7	0	0	1	6	6	0	0	1	3	1	0	0	0	2.4522195	2.3725212	-2.1709793	-2.1795719	-0.62934113	-0.68838459	0.68945879	0.68023324	2.1936312	2.1964631	-2.1012006	-2.4584787	-0.55085629	-0.51509184	0.7430222	0.77546245	2.3323722	2.2551029	-1.8643987	-1.8710064	-0.4516463	-0.49955964	0.82462782	0.85429859	2.4917603	2.4999037	7.517242	8.0602417	1	1	0.1	0.1	6	6	16	16	1	1	10	10	1	2	1	1	0.1	0.1	9	9	0	0	7.5604777	7.5604777	5.1120768	5.1729641	3.809401	3.809401	4.5604777	4.5604777	4.7152143	4.6983771	2.728688	2.7531488	2.0773504	2.0713673	2.9831634	2.9663265	0	0	0	0	1.1161374	1.1108104	0.80527097	0.80752075	5	5	9.8512259	1.4656918	5.6355033	3.8225718	-14.146286	-17.946651	-8.6827421	-13.723841	9.16E-07	0.000605328	0	0	2.94E+10	1.47E+10	-2.8619123	-1.1501082	2.94E+10	1.47E+10	-11.879991	-11.24796	3.4456532	3.8103621	17.286829	4.6808038	9.4528112	7.5559936	5.4635439	4.2228112	-0.75821775	-0.81678796	-0.48944166	-0.44621044	0.15040919	0.073166974	1.9886007	1.9877093	-0.85426527	-1.3703325	-0.35058248	-0.25552505	0.1821873	0.21281806	2.1185956	2.0563865	-0.42783704	-0.42886415	-0.23844305	-0.21586189	0.25775439	0.19327648	2.2727766	2.2691174	0.017509794	0.013010414	3.0430934	2.3481956	6.6146646	6.7825165	1.6588919	2.1605244	0.64015943	1.0793904	0.90837193	1.0793904	-1.2585945	-1.4772167	0	0	4.4170513	4.4066896	3.6347482	3.6452587	-1.0069259	0	4.9767804	14	14	14	1.1925596	1	2.792654	0	8.1000004	8.1000004	3.4082839	3.4082839	1.9911112	2.2857144	5.5951948	5.1411953	2.2441437	2.0375628	1.2599444	1.3000227	1.2556422	1.0475509	3	2	2	2	0	0	1.273	1.039	-0.99233001	-1.93198	1.5429585	3.6127582	-44891.316	-45854.246	-187387.88	-184585.7	-114.00329	-60.72636	-9.2571297	-9.78195	9.2571297	9.78195	-0.34658	-0.53845	3.5745182	3.6606224	0	0.34659702	0.25841072	0.69053531	0.75827903	6	6	1	1	1	1	0	0	1.1435173	0.98730266	-1.1435173	-0.98730266	0.25686762	0.25279963	0.31399009	0.37056294	0	2.2085397	27.728603	17.061544	0	9.0208454	0	17.238026	20.648346	12.949531	14.708499	0	0	0	24.509808	36.764713	24.509808	12.254904	0	0	0	0	11.908636	13.566921	13.566921	15.535081	6.6511192	0.54351544	0.67716181	0.55324155	0.58117402	0.20609452	0.23009294	0.45648456	0.32283816	0.44675845	0.41882598	0.25039005	0.092745222	76.748222	94.548569	78.12162	81.146294	29.102001	32.126675	64.458847	45.076206	63.085449	58.478485	35.356846	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	2.0402913	4.1265817	-41581.129	-41918.426	-184630.39	-178435.5	-112.35474	-57.612	-9.3831501	-9.90271	9.3831501	9.90271	-0.57612002	-0.47849	630.51788	742.46002	214.55222	190.27182	427.45859	558.33264	619.02496	736.31555	249.78767	334.21799	367.12866	397.04257	13.601581	11.199457	141.20706	139.62477	141.20706	139.62477	3	3	0	0	2.1365707	2.3100836	1	1	0.69999999	0.1	1.0904	0.92460001	25.385227	32.897186	7.7454643	5.2587838	0	9.1210184	25.385227	0	27.047791	27.047791	0	0	0	0	70.572739	70.572739	0	0	5.2434282	14.960114	3.5066099	3.4917901	23.862217	23.862217	25.385227	14.960114	25.385227	9.1210184	8.4290028	3.185575	0	32.897186	70.572739	70.572739	7.7454643	5.2587838	0	0	1.9955703	2.0998321	1.4570894	1.3622534	0.264063	0.23951356	57.529999	43.09	0.72192812	0.72192812	4.321928	4.321928	2.1508632	2.2245147	6.3392239	6.3255587	141.20706	139.62477	171.52238	172.29155	123.75	125.25	146.84282	149.68489	0	13.566921	0	17.742489	73.901039	86.372002	14.708499	12.949531	40.700764	31.30941	4.1316624	4.9249148	0.12891091	0.14684255	3.0399685	3.0816863	2.3863378	2.5808988	1.3811328	1.7375124	0.76460892	0.71154869	0.37496516	0.27687454	0.10444269	0.11850154	0.003713427	0.04018487	0	0.00894129	369.625	349.125	202.75	195.875	151.75	139.125	131.625	116.375	114	95.625	93.375	76.125	50.625	45.625	21	25.625	0.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.5	0.5	0.70710677	0.70710677	0.5	-2.1349969	-2.1330264	-2.1030979	-2.1328228	-2.0548558	-2.1126509	-5.5056005	-6.7033072	-5.1245027	-6.5436726	-5.0873437	-6.3851299	1.1524351	1.1535875	216.375	182.5	266	240.875	181.875	171.875	79.125	54	29	19.375	7.75	8.5	0.375	3.125	0	0.75	0.19686985	0.1868823	0.05887939	0.081632651	1.4700758	1.1817287	1.4189216	1.1879597	1.5765135	1.3527604	1.8721858	1.6029252	2.0826175	1.7755625	1.9935706	1.6766498	1.0258491	1.1896778	0.1923407	1.0805539	0.5624491	0.77492368	1.5517383	1.2737231	2.2290576	1.7210966	2.5174792	2.9694695	2.5570891	4.2259054	3.3663187	4.9202313	4.9499621	5.6075969	0	5.4369473	1.2391664	1.2415198	265.80368	267.61554	329.375	332.25	701.75	726.875	412.75	466	210.5	238.875	85.375	75.375	29.875	26	7.75	9.5	0.375	3.125	0	0.75	485.375	544.375	146.75	225.125	28.625	67	6.25	21.375	0.875	6.625	0	1	0	0	138.12199	139.129	114	117	12	11	46	46
Sailcylic acid	4-fluorobenzamide	Yes	OP	O=C(O)c1c(O)cccc1	Fc1ccc(C(=O)N)cc1	2.2092648	3.203939	-44749.195	-45919.805	-188477.86	-184524.64	-113.93039	-61.094421	-9.4849396	-9.86199	9.4849396	9.86199	-0.57546002	-0.46634001	18.726757	18.779758	297.78552	303.58441	297.78552	303.58441	1	1	1	1	0	0	0	0	3	1	6	6	16	16	3	1	6	2	10	10	6	7	24.083853	28.838741	1.5052408	1.8024213	7	7	0	0	1	6	6	0	0	1	3	1	0	0	0	2.4522195	2.3101141	-2.1709793	-2.1809549	-0.62934113	-0.64028955	0.68945879	0.70537823	2.1936312	2.1939373	-2.1012006	-2.4582746	-0.55085629	-0.53807992	0.7430222	0.80591482	2.3323722	2.2552028	-1.8643987	-1.870954	-0.4516463	-0.49986199	0.82462782	0.85431087	2.4917603	2.4999866	7.517242	8.0602417	1	1	0.1	0.1	6	6	16	16	1	1	10	10	1	2	1	1	0.1	0.1	9	9	0	0	7.5604777	7.5604777	5.1120768	5.1729641	3.809401	3.809401	4.5604777	4.5604777	4.7152143	4.6983771	2.728688	2.7531488	2.0773504	2.0713673	2.9831634	2.9663265	0	0	0	0	1.1161374	1.118625	0.80527097	0.80752075	5	6	9.8512259	7.1345716	5.6355033	3.7964928	-14.146286	-12.210882	-8.6827421	-7.9921207	9.16E-07	0.000320187	0	0	2.94E+10	1.98E+09	-2.8619123	-1.1568439	2.94E+10	1.98E+09	-11.879991	-11.132439	3.4456532	3.8902905	17.286829	4.6158848	9.4528112	7.439589	5.4635439	4.2187614	-0.75821775	-0.81678236	-0.48944166	-0.42274049	0.15040919	0.083852582	1.9886007	1.9866716	-0.85426527	-1.370327	-0.35058248	-0.26386139	0.1821873	0.19742072	2.1185956	2.0564928	-0.42783704	-0.42888248	-0.23844305	-0.21605732	0.25775439	0.19305076	2.2727766	2.2691667	0.017509794	0.012737607	3.0430934	2.3620028	6.6146646	6.818965	1.6588919	2.2499313	0.64015943	1.068455	0.90837193	1.068455	-1.2585945	-1.4678738	0	0	4.4170513	4.4143071	3.6347482	3.6462815	-1.0069259	0	4.9767804	14	14	14	1.1925596	1	2.792654	0	8.1000004	8.1000004	3.4082839	3.4082839	1.9911112	2.2857144	5.5951948	5.1411953	2.2441437	2.0375628	1.2599444	1.3000227	1.2556422	1.0475509	3	2	2	2	0	0	1.273	1.002	-0.99233001	-1.93198	1.5429585	2.9925811	-44891.316	-45854.699	-187387.88	-183894.05	-114.00329	-61.112549	-9.2571297	-9.8385401	9.2571297	9.8385401	-0.34658	-0.58873999	3.5745182	3.6606224	0	0.34659702	0.16856758	0.69053531	0.84480917	6	6	1	1	1	1	0	0	1.1435173	0.98409289	-1.1435173	-0.98409289	0.25686762	0.25353727	0.31399009	0.37177253	0	2.2085397	27.728603	17.061544	0	9.0208454	0	17.238026	20.648346	12.949531	14.708499	0	0	0	24.509808	49.019615	24.509808	0	0	0	0	0	11.908636	13.566921	13.566921	15.535081	6.6511192	0.54351544	0.67716181	0.55324155	0.58117402	0.20609452	0.23009294	0.45648456	0.32283816	0.44675845	0.41882598	0.25039005	0.092745222	76.748222	94.548569	78.12162	81.146294	29.102001	32.126675	64.458847	45.076206	63.085449	58.478485	35.356846	12.949531	0.40000001	0.5	0.66666669	1	2.0402913	3.1406932	-41581.129	-41918.805	-184630.39	-177800.31	-112.35474	-57.989578	-9.3831501	-9.8834496	9.3831501	9.8834496	-0.57612002	-0.49904999	630.51788	792.63965	214.55222	132.72563	427.45859	665.1803	619.02496	787.37335	249.78767	650.1153	367.12866	111.38602	13.601581	31.1383	141.20706	139.62477	141.20706	139.62477	3	3	0	0	2.1365707	2.3868716	1	1	0.69999999	0.80000001	1.0904	0.92460001	25.385227	32.897186	7.7454643	5.2587838	0	9.1210184	25.385227	0	27.047791	27.047791	0	0	0	0	70.572739	70.572739	0	0	5.2434282	14.960114	3.5066099	3.4917901	23.862217	23.862217	25.385227	14.960114	25.385227	9.1210184	8.4290028	3.185575	0	32.897186	70.572739	70.572739	7.7454643	5.2587838	0	0	1.9955703	2.1110718	1.4570894	1.3484192	0.264063	0.23825771	57.529999	43.09	0.72192812	0.72192812	4.321928	4.321928	2.1508632	2.3442218	6.3392239	6.3056221	141.20706	139.62477	171.52238	172.29155	123.75	124.375	146.84282	149.40187	0	13.566921	0	17.742489	73.901039	86.372002	14.708499	12.949531	40.700764	31.30941	4.1316624	4.568294	0.12891091	0.16484201	3.0399685	3.0992005	2.3863378	2.7293446	1.3811328	1.7850584	0.76460892	0.6602568	0.37496516	0.25925651	0.10444269	0.11003666	0.003713427	0.044519778	0	0.010078293	369.625	348.875	202.75	197.5	151.75	142.25	131.625	114	114	95.875	93.375	76.75	50.625	51.75	21	27.625	0.5	2.6925824	0.5	2.9154758	0.70710677	0.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	-2.1349969	-1.9891332	-2.1030979	-1.9867303	-2.0548558	-1.985678	-5.5056005	-6.658145	-5.1245027	-6.6081691	-5.0873437	-6.4288044	1.1524351	1.1579359	216.375	189	266	262	181.875	166.5	79.125	46.875	29	17	7.75	7.875	0.375	3.375	0	0.75	0.19686985	0.17135325	0.05887939	0.077850878	1.4700758	0.29789823	1.4189216	0.31162587	1.5765135	0.27473885	1.8721858	0.30035618	2.0826175	0.31552923	1.9935706	0.36928648	1.0258491	0.85033143	0.1923407	0.94210261	0.5624491	0.73290032	1.5517383	0.84890312	2.2290576	1.2187068	2.5174792	3.1337507	2.5570891	4.5908208	3.3663187	5.2666216	4.9499621	5.7461066	0	5.5868449	1.2391664	1.2334358	265.80368	267.13998	329.375	329.5	701.75	735	412.75	483.875	210.5	234	85.375	68.125	29.875	24.375	7.75	8.875	0.375	3.375	0	0.75	485.375	546	146.75	221.875	28.625	67.5	6.25	21.25	0.875	7.375	0	1	0	0	138.12199	139.129	114	120	12	11	46	46
Sailcylic acid	2-aminobenzamide	Yes	OP	O=C(O)c1c(O)cccc1	O=C(N)c1c(N)cccc1	2.2092648	2.2189722	-44749.195	-40148.902	-188477.86	-183499.97	-113.93039	-20.53467	-9.4849396	-8.63622	9.4849396	8.63622	-0.57546002	0.053100001	18.726757	20.656343	297.78552	308.10962	297.78552	308.10962	1	1	1	1	0	0	0	0	3	1	6	6	16	18	3	2	6	3	10	10	6	6	24.083853	29.407166	1.5052408	1.6337314	7	7	0	0	0	6	8	0	0	2	3	1	0	0	0	2.4522195	2.4522195	-2.1709793	-2.2480648	-0.62934113	-0.58885878	0.68945879	0.64241576	2.1936312	2.2159851	-2.1012006	-2.4759295	-0.55085629	-0.50403792	0.7430222	0.71410692	2.3323722	2.3075993	-1.8643987	-1.9053283	-0.4516463	-0.43794417	0.82462782	0.78835034	2.4917603	2.5501466	7.517242	8.3836555	1	1	0.1	0.1	6	6	16	18	1	1	10	10	1	2	1	1	0.1	0.1	9	11	0	0	7.5604777	7.5604777	5.1120768	5.3723497	3.809401	3.809401	4.5604777	4.5604777	4.7152143	4.7152143	2.728688	2.8588247	2.0773504	2.0773504	2.9831634	2.9831634	0	0	0	0	1.1161374	1.0295198	0.80527097	0.7406894	5	5	9.8512259	6.3706112	5.6355033	3.4829121	-14.146286	-16.029202	-8.6827421	-11.524814	9.16E-07	-1.05E-05	0	0	2.94E+10	1.60E+10	-2.8619123	-1.43739	2.94E+10	1.60E+10	-11.879991	-15.792413	3.4456532	4.9415522	17.286829	8.9780388	9.4528112	9.4709711	5.4635439	4.5043888	-0.75821775	-0.81865031	-0.48944166	-0.39763567	0.15040919	0.088898718	1.9886007	2.0497088	-0.85426527	-1.3712355	-0.35058248	-0.27037066	0.1821873	0.16414806	2.1185956	2.1414514	-0.42783704	-0.42923671	-0.23844305	-0.20552336	0.25775439	0.20823753	2.2727766	2.3566337	0.017509794	0.032059215	3.0430934	2.8666456	6.6146646	8.6487761	1.6588919	1.0265099	0.64015943	0.30501065	0.90837193	0.30501065	-1.2585945	-1.0237041	0	0	4.4170513	4.5330167	3.6347482	3.9539866	-1.0069259	0	4.9767804	14	14	14	1.1925596	1	2.792654	0	8.1000004	8.1000004	3.4082839	3.4082839	1.9911112	1.9911112	5.5951948	4.929759	2.2441437	1.9419332	1.2599444	1.0737507	1.2556422	0.95732629	3	3	2	4	0	0	1.273	0.175	-0.99233001	-1.35788	1.5429585	2.6798637	-44891.316	-40233.883	-187387.88	-182483.59	-114.00329	-14.18499	-9.2571297	-9.05373	9.2571297	9.05373	-0.34658	-0.13756	3.5745182	3.8726499	1	0.34659702	0.35404745	0.69053531	0.69511789	6	6	1	1	1	1	0	0	1.1435173	1.147725	-1.1435173	-1.147725	0.25686762	0.21869878	0.31399009	0.31873158	0	6.6995511	27.728603	19.270084	0	17.238026	0	17.238026	20.648346	0	14.708499	12.949531	0	0	24.509808	24.509808	24.509808	24.509808	0	0	0	0	0	13.566921	13.566921	15.535081	13.302238	0.54351544	0.73326886	0.55324155	0.50835174	0.20609452	0.17998688	0.45648456	0.26673114	0.44675845	0.49164829	0.25039005	0.086744271	76.748222	109.4653	78.12162	75.888779	29.102001	26.86916	64.458847	39.818691	63.085449	73.395218	35.356846	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	2.0402913	2.4189439	-41581.129	-36224.391	-184630.39	-177306	-112.35474	-17.047489	-9.3831501	-8.7795601	9.3831501	8.7795601	-0.57612002	-0.05291	630.51788	637.98816	214.55222	220.45862	427.45859	432.83667	619.02496	622.68097	249.78767	254.52158	367.12866	365.53561	13.601581	17.930964	141.20706	149.284	141.20706	149.284	3	3	0	0	2.1365707	2.1646671	1	1	0.69999999	0.80000001	1.0904	0.36770001	25.385227	65.794373	7.7454643	5.2587838	0	0	25.385227	0	27.047791	27.047791	0	0	0	0	70.572739	70.572739	0	0	5.2434282	2.7567475	3.5066099	3.9372301	23.862217	23.862217	25.385227	0	25.385227	0	8.4290028	3.185575	0	35.653934	70.572739	103.46992	7.7454643	5.2587838	0	0	1.9955703	1.984935	1.4570894	1.6106752	0.264063	0.35540438	57.529999	69.110001	0.72192812	0.72192812	4.321928	4.321928	2.1508632	2.1508632	6.3392239	6.3392239	141.20706	149.284	171.52238	183.82065	123.75	132.25	146.84282	157.31451	0	13.566921	0	35.484978	73.901039	72.142067	14.708499	12.949531	40.700764	49.051899	4.1316624	4.9430699	0.12891091	0.12181619	3.0399685	3.0457585	2.3863378	2.4584846	1.3811328	1.4624206	0.76460892	0.74552757	0.37496516	0.40909031	0.10444269	0.16227962	0.003713427	0.046907317	0	0.009688074	369.625	391.75	202.75	223.125	151.75	161.125	131.625	141.75	114	121.875	93.375	99.5	50.625	58.5	21	26.625	0.5	1.5	0.5	1.8708287	0.70710677	0.5	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.1349969	-2.289876	-2.1030979	-2.2656791	-2.0548558	-2.2632754	-5.5056005	-6.5443988	-5.1245027	-6.4676003	-5.0873437	-6.3844833	1.1524351	1.1543583	216.375	107.75	266	119.75	181.875	86.75	79.125	46.625	29	26.375	7.75	11.375	0.375	3.375	0	0.75	0.19686985	0.2412723	0.05887939	0.093474425	1.4700758	1.3850446	1.4189216	1.2607645	1.5765135	1.4270899	1.8721858	1.713975	2.0826175	1.9282697	1.9935706	1.8566084	1.0258491	0.81833237	0.1923407	0.40691942	0.5624491	0.70068598	1.5517383	1.6926985	2.2290576	2.4731805	2.5174792	3.0386999	2.5570891	3.532249	3.3663187	4.1434016	4.9499621	5.2007809	0	5.1734214	1.2391664	1.2566659	265.80368	274.73492	329.375	345.25	701.75	744.5	412.75	452.375	210.5	225.125	85.375	88.25	29.875	38.875	7.75	13.25	0.375	3.375	0	0.75	485.375	636.75	146.75	332.625	28.625	138.375	6.25	41.625	0.875	12.5	0	1.875	0	0	138.12199	136.15399	114	114	12	12	46	46
Sailcylic acid	3-aminobenzamide	Yes	OP	O=C(O)c1c(O)cccc1	O=C(N)c1cc(N)ccc1	2.2092648	2.9128702	-44749.195	-40146.035	-188477.86	-180242.09	-113.93039	-17.667191	-9.4849396	-8.7824402	9.4849396	8.7824402	-0.57546002	-0.016759999	18.726757	20.656343	297.78552	309.42484	297.78552	309.42484	1	1	1	1	0	0	0	0	3	1	6	6	16	18	3	2	6	3	10	10	6	6	24.083853	29.407166	1.5052408	1.6337314	7	7	0	0	0	6	8	0	0	2	3	1	0	0	0	2.4522195	2.3725212	-2.1709793	-2.2426498	-0.62934113	-0.62760341	0.68945879	0.67294776	2.1936312	2.2047243	-2.1012006	-2.4631865	-0.55085629	-0.55508518	0.7430222	0.72158754	2.3323722	2.3067453	-1.8643987	-1.9001088	-0.4516463	-0.46194521	0.82462782	0.82784945	2.4917603	2.5379484	7.517242	8.3836555	1	1	0.1	0.1	6	6	16	18	1	1	10	10	1	2	1	1	0.1	0.1	9	11	0	0	7.5604777	7.5604777	5.1120768	5.3723497	3.809401	3.809401	4.5604777	4.5604777	4.7152143	4.6983771	2.728688	2.8528416	2.0773504	2.0713673	2.9831634	2.9663265	0	0	0	0	1.1161374	1.0246773	0.80527097	0.7406894	5	5	9.8512259	-8.358572	5.6355033	3.4305058	-14.146286	-28.715572	-8.6827421	-23.698578	9.16E-07	1.13E-14	0	0	2.94E+10	3.17E+09	-2.8619123	-3.3980589	2.94E+10	3.17E+09	-11.879991	-16.74366	3.4456532	4.786902	17.286829	7.1527019	9.4528112	7.1225986	5.4635439	5.0169935	-0.75821775	-0.81848097	-0.48944166	-0.41643015	0.15040919	0.10439644	1.9886007	2.0406981	-0.85426527	-1.3703313	-0.35058248	-0.29977974	0.1821873	0.17295158	2.1185956	2.1367977	-0.42783704	-0.42874932	-0.23844305	-0.21806337	0.25775439	0.22748029	2.2727766	2.3474839	0.017509794	0	3.0430934	2.9605122	6.6146646	8.4000216	1.6588919	1.1327678	0.64015943	0.3272489	0.90837193	0.3272489	-1.2585945	-1.0333688	0	0	4.4170513	4.5120902	3.6347482	3.9511769	-1.0069259	0	4.9767804	14	14	14	1.1925596	1	2.792654	0	8.1000004	8.1000004	3.4082839	3.4082839	1.9911112	2.2857144	5.5951948	4.929759	2.2441437	1.9419332	1.2599444	1.232622	1.2556422	0.95732629	3	3	2	4	0	0	1.273	0.214	-0.99233001	-1.35788	1.5429585	2.9622891	-44891.316	-40231.828	-187387.88	-179540.73	-114.00329	-12.05693	-9.2571297	-9.0565796	9.2571297	9.0565796	-0.34658	-0.2687	3.5745182	3.8689115	1	0.34659702	0.2592518	0.69053531	0.74074817	6	6	1	1	1	1	0	0	1.1435173	1.1207165	-1.1435173	-1.1207165	0.25686762	0.22267117	0.31399009	0.32645026	0	8.9080906	27.728603	17.061544	0	17.238026	0	17.238026	20.648346	12.949531	14.708499	0	0	0	24.509808	36.764713	24.509808	12.254904	0	0	0	0	0	13.566921	13.566921	15.535081	13.302238	0.54351544	0.73326886	0.55324155	0.50835174	0.20609452	0.17998688	0.45648456	0.26673114	0.44675845	0.49164829	0.25039005	0.086744271	76.748222	109.4653	78.12162	75.888779	29.102001	26.86916	64.458847	39.818691	63.085449	73.395218	35.356846	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	2.0402913	3.3761637	-41581.129	-36223.77	-184630.39	-174455.06	-112.35474	-16.428181	-9.3831501	-8.8336496	9.3831501	8.8336496	-0.57612002	-0.29469001	630.51788	726.82916	214.55222	188.43179	427.45859	538.3974	619.02496	726.82916	249.78767	201.24573	367.12866	525.58344	13.601581	0	141.20706	149.284	141.20706	149.284	3	3	0	0	2.1365707	2.3104734	1	1	0.69999999	0.1	1.0904	0.36770001	25.385227	65.794373	7.7454643	5.2587838	0	0	25.385227	0	27.047791	27.047791	0	0	0	0	70.572739	70.572739	0	0	5.2434282	2.7567475	3.5066099	3.9372301	23.862217	23.862217	25.385227	0	25.385227	0	8.4290028	3.185575	0	35.653934	70.572739	103.46992	7.7454643	5.2587838	0	0	1.9955703	2.2819862	1.4570894	1.4450009	0.264063	0	57.529999	69.110001	0.72192812	0.72192812	4.321928	4.321928	2.1508632	2.2245147	6.3392239	6.3255587	141.20706	149.284	171.52238	183.82065	123.75	132.875	146.84282	157.33577	0	13.566921	0	35.484978	73.901039	72.142067	14.708499	12.949531	40.700764	49.051899	4.1316624	3.8083701	0.12891091	0.12455545	3.0399685	3.1180155	2.3863378	2.6794379	1.3811328	1.6518432	0.76460892	0.74670166	0.37496516	0.36872867	0.10444269	0.1253714	0.003713427	0.040583614	0	0.007031963	369.625	402.75	202.75	235.125	151.75	166	131.625	137	114	116	93.375	97.125	50.625	68	21	40	0.5	0.5	0.5	6.5192022	0.70710677	6.5	0.5	0.5	0.5	0.5	0.70710677	1	-2.1349969	-2.130549	-2.1030979	-2.1158719	-2.0548558	-2.086416	-5.5056005	-6.4716015	-5.1245027	-6.3655396	-5.0873437	-6.1932883	1.1524351	1.1638968	216.375	115.25	266	127.75	181.875	99.375	79.125	43.375	29	21.5	7.75	9.5	0.375	3	0	0.625	0.19686985	0.20557229	0.05887939	0.077554747	1.4700758	0.99976277	1.4189216	0.91752177	1.5765135	0.9850108	1.8721858	1.1728066	2.0826175	1.2709842	1.9935706	1.2141224	1.0258491	0.62740135	0.1923407	0.53619069	0.5624491	0.48903179	1.5517383	1.0544099	2.2290576	1.7602912	2.5174792	2.3844273	2.5570891	2.8466473	3.3663187	4.1100221	4.9499621	5.5357985	0	5.4688854	1.2391664	1.2454638	265.80368	276.60376	329.375	344.5	701.75	790.75	412.75	490.75	210.5	237.75	85.375	86.875	29.875	34.125	7.75	10.625	0.375	3	0	0.625	485.375	675.5	146.75	363	28.625	138.375	6.25	43.5	0.875	12.625	0	1.125	0	0	138.12199	136.15399	114	117	12	11	46	46
Sailcylic acid	4-aminobenzamide	No	OP	O=C(O)c1c(O)cccc1	O=C(N)c1ccc(N)cc1	2.2092648	4.4805217	-44749.195	-40146.586	-188477.86	-179483.05	-113.93039	-10.32704	-9.4849396	-8.7868795	9.4849396	8.7868795	-0.57546002	-0.032740001	18.726757	20.656343	297.78552	312.63528	297.78552	312.63528	1	1	1	1	0	0	0	0	3	1	6	6	16	18	3	2	6	3	10	10	6	6	24.083853	29.407166	1.5052408	1.6337314	7	7	0	0	0	6	8	0	0	2	3	1	0	0	0	2.4522195	2.3101141	-2.1709793	-2.2409937	-0.62934113	-0.65709436	0.68945879	0.6985597	2.1936312	2.2014573	-2.1012006	-2.4608822	-0.55085629	-0.56988186	0.7430222	0.73287308	2.3323722	2.3064835	-1.8643987	-1.8985142	-0.4516463	-0.48230898	0.82462782	0.85955071	2.4917603	2.5343852	7.517242	8.3836555	1	1	0.1	0.1	6	6	16	18	1	1	10	10	1	2	1	1	0.1	0.1	9	11	0	0	7.5604777	7.5604777	5.1120768	5.3723497	3.809401	3.809401	4.5604777	4.5604777	4.7152143	4.6983771	2.728688	2.8528416	2.0773504	2.0713673	2.9831634	2.9663265	0	0	0	0	1.1161374	1.0217936	0.80527097	0.7406894	5	6	9.8512259	-5.0843997	5.6355033	3.3151786	-14.146286	-25.536432	-8.6827421	-20.521086	9.16E-07	7.51E-14	0	0	2.94E+10	7.04E+09	-2.8619123	-1.4797304	2.94E+10	7.04E+09	-11.879991	-16.780739	3.4456532	4.7982702	17.286829	6.7852702	9.4528112	7.3232369	5.4635439	5.0153461	-0.75821775	-0.81820464	-0.48944166	-0.42756274	0.15040919	0.1055593	1.9886007	2.0364206	-0.85426527	-1.3704008	-0.35058248	-0.30048057	0.1821873	0.17859694	2.1185956	2.1343236	-0.42783704	-0.42876142	-0.23844305	-0.22719409	0.25775439	0.23269668	2.2727766	2.3429961	0.017509794	0	3.0430934	2.9153798	6.6146646	8.605938	1.6588919	1.2316905	0.64015943	0.29679665	0.90837193	0.29679665	-1.2585945	-1.0096807	0	0	4.4170513	4.5291176	3.6347482	3.9534633	-1.0069259	0	4.9767804	14	14	14	1.1925596	1	2.792654	0	8.1000004	8.1000004	3.4082839	3.4082839	1.9911112	2.2857144	5.5951948	4.929759	2.2441437	1.9419332	1.2599444	1.232622	1.2556422	0.95732629	3	3	2	4	0	0	1.273	0.177	-0.99233001	-1.35788	1.5429585	2.9372461	-44891.316	-40234.129	-187387.88	-178776.42	-114.00329	-14.45479	-9.2571297	-9.0775003	9.2571297	9.0775003	-0.34658	-0.19419999	3.5745182	3.8689115	1	0.34659702	0.17424335	0.69053531	0.82575667	6	6	1	1	1	1	0	0	1.1435173	1.1186724	-1.1435173	-1.1186724	0.25686762	0.22303516	0.31399009	0.32704726	0	8.9080906	27.728603	17.061544	0	17.238026	0	17.238026	20.648346	12.949531	14.708499	0	0	0	24.509808	49.019615	24.509808	0	0	0	0	0	0	13.566921	13.566921	15.535081	13.302238	0.54351544	0.73326886	0.55324155	0.50835174	0.20609452	0.17998688	0.45648456	0.26673114	0.44675845	0.49164829	0.25039005	0.086744271	76.748222	109.4653	78.12162	75.888779	29.102001	26.86916	64.458847	39.818691	63.085449	73.395218	35.356846	12.949531	0.40000001	0.5	0.66666669	1	2.0402913	4.1594172	-41581.129	-36224.359	-184630.39	-173775.84	-112.35474	-17.015091	-9.3831501	-8.8759699	9.3831501	8.8759699	-0.57612002	-0.28913999	630.51788	770.76691	214.55222	134.30101	427.45859	636.46588	619.02496	770.76691	249.78767	235.88615	367.12866	534.88074	13.601581	0	141.20706	149.284	141.20706	149.284	3	3	0	0	2.1365707	2.3792841	1	1	0.69999999	0.80000001	1.0904	0.36770001	25.385227	65.794373	7.7454643	5.2587838	0	0	25.385227	0	27.047791	27.047791	0	0	0	0	70.572739	70.572739	0	0	5.2434282	2.7567475	3.5066099	3.9372301	23.862217	23.862217	25.385227	0	25.385227	0	8.4290028	3.185575	0	35.653934	70.572739	103.46992	7.7454643	5.2587838	0	0	1.9955703	2.3901646	1.4570894	1.3323669	0.264063	0	57.529999	69.110001	0.72192812	0.72192812	4.321928	4.321928	2.1508632	2.3442218	6.3392239	6.3056221	141.20706	149.284	171.52238	183.82065	123.75	133.25	146.84282	157.70715	0	13.566921	0	35.484978	73.901039	72.142067	14.708499	12.949531	40.700764	49.051899	4.1316624	3.2090032	0.12891091	0.14659829	3.0399685	3.1553359	2.3863378	2.8464582	1.3811328	1.7411575	0.76460892	0.72103351	0.37496516	0.32198253	0.10444269	0.10467169	0.003713427	0.037697069	0	0.011020286	369.625	401.625	202.75	235.625	151.75	167.375	131.625	135.25	114	111	93.375	89.875	50.625	68.5	21	42.25	0.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.1349969	-2.1138227	-2.1030979	-2.0892086	-2.0548558	-2.088433	-5.5056005	-6.6319566	-5.1245027	-6.5329041	-5.0873437	-6.4730902	1.1524351	1.168901	216.375	126.25	266	151.375	181.875	103.875	79.125	37.25	29	16.625	7.75	8	0.375	2.75	0	0.875	0.19686985	0.17176998	0.05887939	0.071164511	1.4700758	0.61077356	1.4189216	0.60461211	1.5765135	0.65250081	1.8721858	0.68821162	2.0826175	0.66166556	1.9935706	0.66872382	1.0258491	0.54130256	0.1923407	0.57792807	0.5624491	0.089084595	1.5517383	0.31494364	2.2290576	0.89099669	2.5174792	1.6247994	2.5570891	2.5816176	3.3663187	4.516726	4.9499621	5.7285838	0	5.6036353	1.2391664	1.2357669	265.80368	275.84085	329.375	340.875	701.75	805.625	412.75	518.75	210.5	238.125	85.375	79.625	29.875	28.75	7.75	9.625	0.375	2.75	0	0.875	485.375	679.375	146.75	367.375	28.625	134.25	6.25	42.375	0.875	12.125	0	1.625	0	0	138.12199	136.15399	114	120	12	11	46	46
Sailcylic acid	2-methoxybenzamide	Yes	OP	O=C(O)c1c(O)cccc1	O=C(N)c1c(OC)cccc1	2.2092648	2.995384	-44749.195	-46021.211	-188477.86	-220117.41	-113.93039	-52.575859	-9.4849396	-9.8292398	9.4849396	9.8292398	-0.57546002	-0.22973999	18.726757	22.785137	297.78552	331.2854	297.78552	331.2854	1	1	1	1	0	0	0	0	3	2	6	6	16	20	3	1	6	3	10	11	6	7	24.083853	31.909237	1.5052408	1.5954618	7	8	0	0	0	6	9	0	0	1	3	2	0	0	0	2.4522195	2.4881821	-2.1709793	-2.2654669	-0.62934113	-0.60670066	0.68945879	0.59648627	2.1936312	2.243989	-2.1012006	-2.4597352	-0.55085629	-0.52045107	0.7430222	0.70086473	2.3323722	2.3465519	-1.8643987	-1.9759095	-0.4516463	-0.42278418	0.82462782	0.77380407	2.4917603	2.5452759	7.517242	12.052863	1	2	0.1	0.18181819	6	6	16	20	1	1	10	11	1	2	1	2	0.1	0.18181819	9	13	0	0	7.5604777	8.2675848	5.1120768	6.203248	3.809401	4.809401	4.5604777	5.5604777	4.7152143	5.2532187	2.728688	3.1825221	2.0773504	2.0773504	2.9831634	2.9831634	0	0	0	0	1.1161374	1.0205232	0.80527097	0.7401346	5	5	9.8512259	9.1858606	5.6355033	3.6539509	-14.146286	-17.504257	-8.6827421	-12.714058	9.16E-07	7.42E-05	0	0	2.94E+10	2.90E+11	-2.8619123	-5.1534839	2.94E+10	2.90E+11	-11.879991	-10.024281	3.4456532	4.1390438	17.286829	9.4207306	9.4528112	14.10685	5.4635439	4.7901993	-0.75821775	-0.81727076	-0.48944166	-0.41602466	0.15040919	0.041961316	1.9886007	2.090493	-0.85426527	-1.3703688	-0.35058248	-0.30818439	0.1821873	0.14831755	2.1185956	2.1930437	-0.42783704	-0.48356402	-0.23844305	-0.20568039	0.25775439	0.16514039	2.2727766	2.3768101	0.017509794	0.11476196	3.0430934	2.8410974	6.6146646	7.4527621	1.6588919	2.8699589	0.64015943	0.96922112	0.90837193	0.96922112	-1.2585945	-1.462338	0	0	4.4170513	4.470387	3.6347482	4.2481294	-1.0069259	0	4.9767804	14	14	14	1.1925596	1	2.792654	0	8.1000004	9.090909	3.4082839	4.1326532	1.9911112	2.2145329	5.5951948	6.1692924	2.2441437	2.6813617	1.2599444	1.3794875	1.2556422	1.5038276	3	3	2	2	0	0	1.273	0.80299997	-0.99233001	-1.68738	1.5429585	3.8320785	-44891.316	-46155.191	-187387.88	-217576.3	-114.00329	-52.745579	-9.2571297	-9.2454205	9.2571297	9.2454205	-0.34658	-0.1874	3.5745182	4.2549458	0	0.34659702	0.4524762	0.69053531	0.65973771	6	6	1	1	1	2	0	0	1.1435173	1.178712	-1.1435173	-1.178712	0.25686762	0.2137899	0.31399009	0.31032941	0	24.997658	27.728603	40.524761	0	0	0	17.238026	20.648346	0	14.708499	12.949531	0	0	24.509808	24.509808	24.509808	24.509808	0	0	0	0	0	13.566921	13.566921	15.535081	9.1548758	0.54351544	0.78697503	0.55324155	0.42843127	0.20609452	0.1356919	0.45648456	0.21302497	0.44675845	0.57156873	0.25039005	0.077333078	76.748222	131.78006	78.12162	71.741409	29.102001	22.721796	64.458847	35.671326	63.085449	95.709976	35.356846	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	2.0402913	3.1997139	-41581.129	-42331.336	-184630.39	-213919.22	-112.35474	-46.415001	-9.3831501	-9.5819902	9.3831501	9.5819902	-0.57612002	-0.27965	630.51788	748.55542	214.55222	320.70947	427.45859	467.61383	619.02496	708.78748	249.78767	284.96066	367.12866	415.4754	13.601581	48.119312	141.20706	167.45139	141.20706	167.45139	3	3	0	0	2.1365707	2.2252886	1	1	0.69999999	0.81818181	1.0904	0.79409999	25.385227	43.897076	7.7454643	5.2587838	0	0	25.385227	0	27.047791	27.047791	0	35.383869	0	0	70.572739	70.572739	0	0	5.2434282	5.2434282	3.5066099	4.1511898	23.862217	23.862217	25.385227	10.999887	25.385227	0	8.4290028	8.4290028	0	32.897186	70.572739	70.572739	7.7454643	5.2587838	0	35.383869	1.9955703	2.0149269	1.4570894	1.5749452	0.264063	0.68258744	57.529999	52.32	0.72192812	0.68403846	4.321928	4.4594316	2.1508632	2.2482128	6.3392239	6.6247077	141.20706	167.45139	171.52238	204.23987	123.75	148.125	146.84282	175.71942	0	16.070677	0	17.742489	73.901039	109.55946	14.708499	12.949531	40.700764	33.813168	4.1316624	4.0601296	0.12891091	0.15315774	3.0399685	2.8882437	2.3863378	2.047636	1.3811328	1.1467565	0.76460892	0.61992443	0.37496516	0.33780265	0.10444269	0.17412442	0.003713427	0.06564714	0	0.014935332	369.625	429.625	202.75	243.625	151.75	187.125	131.625	170.625	114	153.375	93.375	119.25	50.625	54.875	21	21.125	0.5	6.9462218	0.5	0.5	0.70710677	6.9641943	0.5	0.5	0.5	5.6789083	0.70710677	5.8736701	-2.1349969	-2.1979072	-2.1030979	-2.1844244	-2.0548558	-2.1637459	-5.5056005	-6.5606351	-5.1245027	-6.5491452	-5.0873437	-6.4149785	1.1524351	1.1639451	216.375	158.875	266	169.75	181.875	120.625	79.125	58.25	29	28	7.75	14.625	0.375	5.625	0	1.25	0.19686985	0.18704075	0.05887939	0.090842493	1.4700758	1.1345094	1.4189216	1.0050646	1.5765135	1.1391844	1.8721858	1.3472755	2.0826175	1.5076864	1.9935706	1.6306984	1.0258491	0.93731308	0.1923407	0.82503015	0.5624491	0.69701868	1.5517383	1.8703523	2.2290576	2.5844564	2.5174792	2.8060052	2.5570891	2.9317362	3.3663187	3.2543135	4.9499621	3.5785017	0	3.3773339	1.2391664	1.290599	265.80368	297.052	329.375	383.375	701.75	716	412.75	387.75	210.5	194.875	85.375	81.125	29.875	35	7.75	15.5	0.375	5.625	0	1.25	485.375	557.125	146.75	218	28.625	74.25	6.25	22.875	0.875	7	0	0.875	0	0	138.12199	151.16499	114	150	12	14	46	50
Sailcylic acid	3-methoxybenzamide	No	OP	O=C(O)c1c(O)cccc1	O=C(N)c1cc(OC)ccc1	2.2092648	2.4372683	-44749.195	-46021.992	-188477.86	-214664.83	-113.93039	-53.3853	-9.4849396	-9.2864799	9.4849396	9.2864799	-0.57546002	-0.23553	18.726757	22.785137	297.78552	336.28265	297.78552	336.28265	1	1	1	1	0	0	0	0	3	2	6	6	16	20	3	1	6	3	10	11	6	7	24.083853	31.909237	1.5052408	1.5954618	7	8	0	0	0	6	9	0	0	1	3	2	0	0	0	2.4522195	2.3716021	-2.1709793	-2.2609313	-0.62934113	-0.6138984	0.68945879	0.58952153	2.1936312	2.2287364	-2.1012006	-2.4584732	-0.55085629	-0.53748995	0.7430222	0.68307871	2.3323722	2.3453846	-1.8643987	-1.9707453	-0.4516463	-0.42037818	0.82462782	0.77024698	2.4917603	2.5346987	7.517242	12.052863	1	2	0.1	0.18181819	6	6	16	20	1	1	10	11	1	2	1	2	0.1	0.18181819	9	13	0	0	7.5604777	8.2675848	5.1120768	6.203248	3.809401	4.809401	4.5604777	5.5604777	4.7152143	5.236382	2.728688	3.1765389	2.0773504	2.0713673	2.9831634	2.9663265	0	0	0	0	1.1161374	1.0222485	0.80527097	0.7401346	5	6	9.8512259	6.3951464	5.6355033	3.5340168	-14.146286	-19.41781	-8.6827421	-7.9871197	9.16E-07	9.01E-05	0	0	2.94E+10	4.57E+10	-2.8619123	-5.2762184	2.94E+10	4.57E+10	-11.879991	-12.224558	3.4456532	4.1874585	17.286829	10.522232	9.4528112	6.6607008	5.4635439	11.43069	-0.75821775	-0.81699502	-0.48944166	-0.43150508	0.15040919	0.04745524	1.9886007	2.0783234	-0.85426527	-1.3703276	-0.35058248	-0.34432814	0.1821873	0.14298879	2.1185956	2.1860728	-0.42783704	-0.48338237	-0.23844305	-0.20834	0.25775439	0.16043587	2.2727766	2.3665345	0.017509794	0.014320168	3.0430934	2.9072011	6.6146646	7.5155182	1.6588919	2.940567	0.64015943	0.92007327	0.90837193	0.92007327	-1.2585945	-1.4282674	0	0	4.4170513	4.4551148	3.6347482	4.2460785	-1.0069259	0	4.9767804	14	14	14	1.1925596	1	2.792654	0	8.1000004	9.090909	3.4082839	4.1326532	1.9911112	2.5	5.5951948	6.1692924	2.2441437	2.6813617	1.2599444	1.557312	1.2556422	1.5038276	3	3	2	2	0	0	1.273	0.84200001	-0.99233001	-1.68738	1.5429585	2.4007616	-44891.316	-46150.121	-187387.88	-213193.36	-114.00329	-47.803028	-9.2571297	-9.1571102	9.2571297	9.1571102	-0.34658	-0.40705001	3.5745182	4.2512074	0	0.34659702	0.29971701	0.69053531	0.70388353	6	6	1	1	1	2	0	0	1.1435173	1.1404934	-1.1435173	-1.1404934	0.25686762	0.21883751	0.31399009	0.3207891	0	27.206198	27.728603	38.316223	0	0	0	17.238026	20.648346	12.949531	14.708499	0	0	0	24.509808	36.764713	24.509808	12.254904	0	0	0	0	0	13.566921	13.566921	15.535081	9.1548758	0.54351544	0.78697503	0.55324155	0.42843127	0.20609452	0.1356919	0.45648456	0.21302497	0.44675845	0.57156873	0.25039005	0.077333078	76.748222	131.78006	78.12162	71.741409	29.102001	22.721796	64.458847	35.671326	63.085449	95.709976	35.356846	12.949531	0.40000001	0.5	0.66666669	1	2.0402913	2.4602141	-41581.129	-42333.41	-184630.39	-209065.2	-112.35474	-52.27676	-9.3831501	-9.3828201	9.3831501	9.3828201	-0.57612002	-0.35644999	630.51788	902.12683	214.55222	269.89685	427.45859	633.85114	619.02496	900.50568	249.78767	277.06885	367.12866	623.40216	13.601581	1.6558236	141.20706	167.45139	141.20706	167.45139	3	3	0	0	2.1365707	2.442914	1	1	0.69999999	0.18181819	1.0904	0.79409999	25.385227	43.897076	7.7454643	5.2587838	0	0	25.385227	0	27.047791	27.047791	0	35.383869	0	0	70.572739	70.572739	0	0	5.2434282	5.2434282	3.5066099	4.1511898	23.862217	23.862217	25.385227	10.999887	25.385227	0	8.4290028	8.4290028	0	32.897186	70.572739	70.572739	7.7454643	5.2587838	0	35.383869	1.9955703	2.3334084	1.4570894	1.5964022	0.264063	0.27923176	57.529999	52.32	0.72192812	0.68403846	4.321928	4.4594316	2.1508632	2.4086046	6.3392239	6.6027679	141.20706	167.45139	171.52238	204.23987	123.75	147.875	146.84282	170.41339	0	16.070677	0	17.742489	73.901039	109.55946	14.708499	12.949531	40.700764	33.813168	4.1316624	5.0051484	0.12891091	0.19775978	3.0399685	2.941407	2.3863378	2.2728724	1.3811328	1.3862908	0.76460892	0.56084126	0.37496516	0.23217136	0.10444269	0.092002586	0.003713427	0.033553623	0	0.005790888	369.625	439	202.75	256.125	151.75	193.125	131.625	163	114	131.375	93.375	98.25	50.625	57.875	21	33	0.5	6.5	0.5	6.5192022	0.70710677	0.5	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.1349969	-2.1421161	-2.1030979	-2.1287825	-2.0548558	-2.1233294	-5.5056005	-6.4073396	-5.1245027	-6.3706994	-5.0873437	-6.1575761	1.1524351	1.1720406	216.375	153.5	266	192.25	181.875	135.25	79.125	47.125	29	17.75	7.75	7.125	0.375	2.875	0	0.625	0.19686985	0.1223301	0.05887939	0.048312884	1.4700758	0.6557731	1.4189216	0.57908589	1.5765135	0.65317345	1.8721858	0.77698535	2.0826175	0.94503182	1.9935706	0.96026289	1.0258491	0.76151299	0.1923407	0.48754361	0.5624491	0.68025154	1.5517383	1.3320113	2.2290576	2.0154154	2.5174792	2.9007404	2.5570891	4.3531113	3.3663187	5.1898084	4.9499621	5.6365938	0	5.6027002	1.2391664	1.2812666	265.80368	298.92297	329.375	383	701.75	743.25	412.75	430.375	210.5	202.875	85.375	67	29.875	23.625	7.75	7.875	0.375	2.875	0	0.625	485.375	589.75	146.75	238.125	28.625	67.625	6.25	19.875	0.875	5.875	0	0.75	0	0	138.12199	151.16499	114	156	12	13	46	50
Sailcylic acid	4-methoxybenzamide	Yes	OP	O=C(O)c1c(O)cccc1	O=C(N)c1ccc(OC)cc1	2.2092648	2.7908022	-44749.195	-46022.719	-188477.86	-212638.92	-113.93039	-54.113819	-9.4849396	-9.3162498	9.4849396	9.3162498	-0.57546002	-0.16508999	18.726757	22.785137	297.78552	335.47723	297.78552	335.47723	1	1	1	1	0	0	0	0	3	2	6	6	16	20	3	1	6	3	10	11	6	7	24.083853	31.909237	1.5052408	1.5954618	7	8	0	0	0	6	9	0	0	1	3	2	0	0	0	2.4522195	2.2813592	-2.1709793	-2.259567	-0.62934113	-0.60869431	0.68945879	0.61790943	2.1936312	2.2241788	-2.1012006	-2.4582722	-0.55085629	-0.52005011	0.7430222	0.67466301	2.3323722	2.3450496	-1.8643987	-1.9693396	-0.4516463	-0.4403376	0.82462782	0.78541851	2.4917603	2.5315619	7.517242	12.052863	1	2	0.1	0.18181819	6	6	16	20	1	1	10	11	1	2	1	2	0.1	0.18181819	9	13	0	0	7.5604777	8.2675848	5.1120768	6.203248	3.809401	4.809401	4.5604777	5.5604777	4.7152143	5.236382	2.728688	3.1765389	2.0773504	2.0713673	2.9831634	2.9663265	0	0	0	0	1.1161374	1.0443177	0.80527097	0.7401346	5	7	9.8512259	11.421377	5.6355033	3.6022806	-14.146286	-15.469931	-8.6827421	-4.0764575	9.16E-07	3.76E-14	0	0	2.94E+10	3.32E+09	-2.8619123	-5.5599508	2.94E+10	3.32E+09	-11.879991	-11.852871	3.4456532	4.2032394	17.286829	10.610707	9.4528112	7.6923141	5.4635439	11.393473	-0.75821775	-0.81698471	-0.48944166	-0.42801765	0.15040919	0.055204235	1.9886007	2.0724409	-0.85426527	-1.3703341	-0.35058248	-0.3240791	0.1821873	0.14551947	2.1185956	2.1824493	-0.42783704	-0.48338148	-0.23844305	-0.20907372	0.25775439	0.16667524	2.2727766	2.3612549	0.017509794	0.010801971	3.0430934	2.8965302	6.6146646	7.5536389	1.6588919	3.0559096	0.64015943	0.91999841	0.90837193	0.91999841	-1.2585945	-1.4228939	0	0	4.4170513	4.4672742	3.6347482	4.2477112	-1.0069259	0	4.9767804	14	14	14	1.1925596	1	2.792654	0	8.1000004	9.090909	3.4082839	4.1326532	1.9911112	2.5	5.5951948	6.1692924	2.2441437	2.6813617	1.2599444	1.557312	1.2556422	1.5038276	3	3	2	2	0	0	1.273	0.80500001	-0.99233001	-1.68738	1.5429585	2.9642148	-44891.316	-46151.426	-187387.88	-211369.16	-114.00329	-49.903641	-9.2571297	-9.2033005	9.2571297	9.2033005	-0.34658	-0.37575999	3.5745182	4.2512074	0	0.34659702	0.14604449	0.69053531	0.85708708	6	6	1	1	1	2	0	0	1.1435173	1.1375433	-1.1435173	-1.1375433	0.25686762	0.21933587	0.31399009	0.32162181	0	27.206198	27.728603	38.316223	0	0	0	17.238026	20.648346	12.949531	14.708499	0	0	0	24.509808	49.019615	24.509808	0	0	0	0	0	0	13.566921	13.566921	15.535081	9.1548758	0.54351544	0.78697503	0.55324155	0.42843127	0.20609452	0.1356919	0.45648456	0.21302497	0.44675845	0.57156873	0.25039005	0.077333078	76.748222	131.78006	78.12162	71.741409	29.102001	22.721796	64.458847	35.671326	63.085449	95.709976	35.356846	12.949531	0.40000001	0.42857143	0.66666669	0.75	2.0402913	2.9696717	-41581.129	-42333.941	-184630.39	-207259.55	-112.35474	-52.806019	-9.3831501	-9.3819904	9.3831501	9.3819904	-0.57612002	-0.28814	630.51788	1021.5976	214.55222	148.96545	427.45859	874.22925	619.02496	1020.0005	249.78767	240.87384	367.12866	779.1087	13.601581	1.6150984	141.20706	167.45139	141.20706	167.45139	3	4	0	0	2.1365707	2.5996466	1	1	0.69999999	0.81818181	1.0904	0.79409999	25.385227	43.897076	7.7454643	5.2587838	0	0	25.385227	0	27.047791	27.047791	0	35.383869	0	0	70.572739	70.572739	0	0	5.2434282	5.2434282	3.5066099	4.1511898	23.862217	23.862217	25.385227	10.999887	25.385227	0	8.4290028	8.4290028	0	32.897186	70.572739	70.572739	7.7454643	5.2587838	0	35.383869	1.9955703	2.6823459	1.4570894	1.248961	0.264063	0.27878299	57.529999	52.32	0.72192812	0.68403846	4.321928	4.4594316	2.1508632	2.5410447	6.3392239	6.5738969	141.20706	167.45139	171.52238	204.23987	123.75	144.75	146.84282	171.24382	0	16.070677	0	17.742489	73.901039	109.55946	14.708499	12.949531	40.700764	33.813168	4.1316624	5.7777185	0.12891091	0.19744363	3.0399685	2.9825158	2.3863378	2.3541722	1.3811328	1.4364007	0.76460892	0.55877298	0.37496516	0.23032868	0.10444269	0.086978264	0.003713427	0.033950612	0	0.004726995	369.625	443.375	202.75	259.25	151.75	192.75	131.625	160.75	114	135.75	93.375	101.875	50.625	65.5	21	39.625	0.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.1349969	-2.1104138	-2.1030979	-2.1099284	-2.0548558	-2.0933106	-5.5056005	-6.4074283	-5.1245027	-6.3240848	-5.0873437	-6.3221684	1.1524351	1.1757103	216.375	168.875	266	204.875	181.875	141	79.125	45.5	29	17.125	7.75	7.875	0.375	2.5	0	0.5	0.19686985	0.11997406	0.05887939	0.052099533	1.4700758	0.69625354	1.4189216	0.69731128	1.5765135	0.99574584	1.8721858	1.2582181	2.0826175	1.4440287	1.9935706	0.87712914	1.0258491	0.088403128	0.1923407	0.41167235	0.5624491	0.82210129	1.5517383	1.6333593	2.2290576	2.3517029	2.5174792	3.4187515	2.5570891	4.7999978	3.3663187	5.8536463	4.9499621	6.1035085	0	6.0469999	1.2391664	1.2733648	265.80368	298.0293	329.375	379.5	701.75	765.625	412.75	449.875	210.5	206.625	85.375	65.5	29.875	23.125	7.75	8.375	0.375	2.5	0	0.5	485.375	596.75	146.75	245	28.625	65.625	6.25	20	0.875	6	0	0.5	0	0	138.12199	151.16499	114	162	12	13	46	50
Sailcylic acid	2-methylbenzamide	No	OP	O=C(O)c1c(O)cccc1	O=C(N)c1c(C)cccc1	2.2092648	3.3556333	-44749.195	-38641.793	-188477.86	-181376.33	-113.93039	-22.184971	-9.4849396	-9.5841103	9.4849396	9.5841103	-0.57546002	-0.076520003	18.726757	21.983137	297.78552	316.92264	297.78552	316.92264	1	1	1	1	0	0	0	0	3	1	6	6	16	19	3	1	6	2	10	10	6	7	24.083853	28.181297	1.5052408	1.4832262	7	8	0	0	0	6	9	0	0	1	3	1	0	0	0	2.4522195	2.4522195	-2.1709793	-2.2949464	-0.62934113	-0.52643955	0.68945879	0.58827847	2.1936312	2.2725887	-2.1012006	-2.4642794	-0.55085629	-0.42567736	0.7430222	0.6819995	2.3323722	2.3768928	-1.8643987	-2.0001154	-0.4516463	-0.3971394	0.82462782	0.72206765	2.4917603	2.5794847	7.517242	10.136863	1	1	0.1	0.1	6	6	16	19	1	1	10	10	1	2	1	1	0.1	0.1	9	12	0	0	7.5604777	7.5604777	5.1120768	5.7949996	3.809401	4.809401	4.5604777	5.5604777	4.7152143	4.7152143	2.728688	3.0701497	2.0773504	2.5773504	2.9831634	3.5605135	0	0	0	0	1.1161374	0.98571372	0.80527097	0.6982491	5	5	9.8512259	9.7442207	5.6355033	2.2760367	-14.146286	-11.468521	-8.6827421	-3.2829742	9.16E-07	0.000135167	0	0	2.94E+10	2.68E+11	-2.8619123	-2.0331864	2.94E+10	2.68E+11	-11.879991	-11.72131	3.4456532	4.0835924	17.286829	6.7316403	9.4528112	6.6674309	5.4635439	8.1855469	-0.75821775	-0.81704086	-0.48944166	-0.34146017	0.15040919	0.060865533	1.9886007	2.103482	-0.85426527	-1.3703308	-0.35058248	-0.22331063	0.1821873	0.1405925	2.1185956	2.1954825	-0.42783704	-0.4791854	-0.23844305	-0.18358403	0.25775439	0.16048983	2.2727766	2.3959639	0.017509794	0.041193821	3.0430934	1.9822016	6.6146646	6.4323268	1.6588919	1.8845091	0.64015943	1.4805064	0.90837193	1.4805064	-1.2585945	-1.6933185	0	0	4.4170513	4.2678919	3.6347482	4.040843	-1.0069259	0	4.9767804	14	14	14	1.1925596	1	2.792654	0	8.1000004	8.1000004	3.4082839	3.4082839	1.9911112	1.9911112	5.5951948	5.2554688	2.2441437	2.0894046	1.2599444	1.1643749	1.2556422	1.09808	3	2	2	2	0	0	1.273	1.145	-0.99233001	-2.11092	1.5429585	3.5351949	-44891.316	-38732.316	-187387.88	-180127.56	-114.00329	-20.58934	-9.2571297	-9.59478	9.2571297	9.59478	-0.34658	-0.18227001	3.5745182	4.0626645	0	0.34659702	0.35455284	0.69053531	0.68002295	6	6	1	1	1	1	0	0	1.1435173	0.94060105	-1.1435173	-0.94060105	0.25686762	0.26552799	0.31399009	0.38895503	0	15.004698	27.728603	17.061544	0	0	0	17.238026	20.648346	12.949531	14.708499	0	0	0	24.509808	33.211121	24.509808	36.764713	0	0	0	0	0	13.566921	13.566921	15.535081	6.6511192	0.54351544	0.78243309	0.55324155	0.59163827	0.20609452	0.13262282	0.45648456	0.21756692	0.44675845	0.40836176	0.25039005	0.084944107	76.748222	119.2801	78.12162	90.193871	29.102001	20.21804	64.458847	33.167572	63.085449	62.253799	35.356846	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	2.0402913	3.375421	-41581.129	-35571.645	-184630.39	-176212.33	-112.35474	-22.473249	-9.3831501	-9.6924801	9.3831501	9.6924801	-0.57612002	-0.080159999	630.51788	640.38373	214.55222	223.19135	427.45859	428.07513	619.02496	629.50098	249.78767	270.05072	367.12866	357.47525	13.601581	12.857742	141.20706	152.44768	141.20706	152.44768	3	3	0	0	2.1365707	2.1766391	1	1	0.69999999	0.1	1.0904	1.09392	25.385227	32.897186	7.7454643	5.2587838	0	0	25.385227	0	27.047791	30.233366	0	0	0	0	70.572739	70.572739	0	0	5.2434282	33.326015	3.5066099	3.9696901	23.862217	23.862217	25.385227	0	25.385227	0	8.4290028	6.37115	0	32.897186	70.572739	70.572739	7.7454643	5.2587838	0	33.326015	1.9955703	1.934359	1.4570894	1.6966461	0.264063	0.39260253	57.529999	43.09	0.72192812	0.72192812	4.321928	4.321928	2.1508632	2.1508632	6.3392239	6.3392239	141.20706	152.44768	171.52238	193.57848	123.75	137.125	146.84282	161.5265	0	13.566921	0	17.742489	73.901039	97.059509	14.708499	12.949531	40.700764	31.30941	4.1316624	5.5076456	0.12891091	0.24896024	3.0399685	2.9334712	2.3863378	2.1369221	1.3811328	1.086759	0.76460892	0.48707041	0.37496516	0.22500554	0.10444269	0.093774132	0.003713427	0.036886763	0	0.007750335	369.625	443.75	202.75	248.5	151.75	188.625	131.625	166.875	114	143.125	93.375	116.875	50.625	61.25	21	27.125	0.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.70710677	0.5	0.5	0.70710677	0.5	-2.1349969	-2.1767681	-2.1030979	-2.1647606	-2.0548558	-2.1616585	-5.5056005	-6.4895892	-5.1245027	-6.4377151	-5.0873437	-6.4141817	1.1524351	1.1453627	216.375	130.75	266	146.5	181.875	86.625	79.125	33.875	29	14.375	7.75	6.375	0.375	2.75	0	0.5	0.19686985	0.11398277	0.05887939	0.046441946	1.4700758	1.0956171	1.4189216	0.9639799	1.5765135	1.0772038	1.8721858	1.3586004	2.0826175	1.5964013	1.9935706	1.5651569	1.0258491	0.63523316	0.1923407	0.51671469	0.5624491	0.77928686	1.5517383	2.1253989	2.2290576	3.1520483	2.5174792	3.8580523	2.5570891	4.4489665	3.3663187	5.0633683	4.9499621	5.224546	0	5.0328765	1.2391664	1.2822367	265.80368	279.39459	329.375	358.25	701.75	679.625	412.75	359.25	210.5	157.5	85.375	56	29.875	21.5	7.75	7.75	0.375	2.75	0	0.5	485.375	548.875	146.75	212.75	28.625	70.875	6.25	22.125	0.875	7.125	0	1.375	0	0	138.12199	135.166	114	114	12	12	46	46
Sailcylic acid	3-methylbenzamide	Yes	OP	O=C(O)c1c(O)cccc1	O=C(N)c1cc(C)ccc1	2.2092648	3.3975573	-44749.195	-38642.844	-188477.86	-178162.97	-113.93039	-23.237789	-9.4849396	-9.6496096	9.4849396	9.6496096	-0.57546002	-0.17439	18.726757	21.983137	297.78552	320.50458	297.78552	320.50458	1	1	1	1	0	0	0	0	3	1	6	6	16	19	3	1	6	2	10	10	6	7	24.083853	28.181297	1.5052408	1.4832262	7	8	0	0	0	6	9	0	0	1	3	1	0	0	0	2.4522195	2.3725212	-2.1709793	-2.2890062	-0.62934113	-0.57894164	0.68945879	0.6277042	2.1936312	2.2538128	-2.1012006	-2.459646	-0.55085629	-0.47437739	0.7430222	0.69100052	2.3323722	2.3759024	-1.8643987	-1.992982	-0.4516463	-0.43203786	0.82462782	0.77357233	2.4917603	2.564034	7.517242	10.136863	1	1	0.1	0.1	6	6	16	19	1	1	10	10	1	2	1	1	0.1	0.1	9	12	0	0	7.5604777	7.5604777	5.1120768	5.7949996	3.809401	4.809401	4.5604777	5.5604777	4.7152143	4.6983771	2.728688	3.0641665	2.0773504	2.5713673	2.9831634	3.5436769	0	0	0	0	1.1161374	0.96289223	0.80527097	0.6982491	5	5	9.8512259	1.9848717	5.6355033	2.1835983	-14.146286	-15.04337	-8.6827421	-9.5909004	9.16E-07	6.37E-15	0	0	2.94E+10	6.33E+11	-2.8619123	-3.3202224	2.94E+10	6.33E+11	-11.879991	-12.476346	3.4456532	3.9855051	17.286829	5.2123423	9.4528112	5.4066691	5.4635439	5.4524698	-0.75821775	-0.81707257	-0.48944166	-0.36714935	0.15040919	0.069303557	1.9886007	2.090143	-0.85426527	-1.3703432	-0.35058248	-0.24521233	0.1821873	0.1510638	2.1185956	2.1883729	-0.42783704	-0.47907156	-0.23844305	-0.20004645	0.25775439	0.17579947	2.2727766	2.3837216	0.017509794	0.015019448	3.0430934	1.9816669	6.6146646	6.4235063	1.6588919	1.8736858	0.64015943	1.4830941	0.90837193	1.4830941	-1.2585945	-1.6928421	0	0	4.4170513	4.2678924	3.6347482	4.040843	-1.0069259	0	4.9767804	14	14	14	1.1925596	1	2.792654	0	8.1000004	8.1000004	3.4082839	3.4082839	1.9911112	2.2857144	5.5951948	5.2554688	2.2441437	2.0894046	1.2599444	1.336655	1.2556422	1.09808	3	2	2	2	0	0	1.273	1.184	-0.99233001	-2.11092	1.5429585	3.4425669	-44891.316	-38729.516	-187387.88	-177262.45	-114.00329	-17.79425	-9.2571297	-9.6228704	9.2571297	9.6228704	-0.34658	-0.39816001	3.5745182	4.0589261	0	0.34659702	0.26342458	0.69053531	0.74091768	6	6	1	1	1	1	0	0	1.1435173	0.93862975	-1.1435173	-0.93862975	0.25686762	0.26582408	0.31399009	0.38977951	0	15.004698	27.728603	17.061544	0	0	0	17.238026	20.648346	12.949531	14.708499	0	0	0	24.509808	45.466026	24.509808	24.509808	0	0	0	0	0	13.566921	13.566921	15.535081	6.6511192	0.54351544	0.78243309	0.55324155	0.59163827	0.20609452	0.13262282	0.45648456	0.21756692	0.44675845	0.40836176	0.25039005	0.084944107	76.748222	119.2801	78.12162	90.193871	29.102001	20.21804	64.458847	33.167572	63.085449	62.253799	35.356846	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	2.0402913	3.3851993	-41581.129	-35572.828	-184630.39	-173424.64	-112.35474	-23.6556	-9.3831501	-9.6903696	9.3831501	9.6903696	-0.57612002	-0.31608999	630.51788	729.42969	214.55222	191.73344	427.45859	539.27649	619.02496	727.84949	249.78767	213.15866	367.12866	514.69073	13.601581	1.5803201	141.20706	152.44768	141.20706	152.44768	3	3	0	0	2.1365707	2.3230469	1	1	0.69999999	0.1	1.0904	1.09392	25.385227	32.897186	7.7454643	5.2587838	0	0	25.385227	0	27.047791	30.233366	0	0	0	0	70.572739	70.572739	0	0	5.2434282	33.326015	3.5066099	3.9696901	23.862217	23.862217	25.385227	0	25.385227	0	8.4290028	6.37115	0	32.897186	70.572739	70.572739	7.7454643	5.2587838	0	33.326015	1.9955703	2.343612	1.4570894	1.432463	0.264063	0.28721869	57.529999	43.09	0.72192812	0.72192812	4.321928	4.321928	2.1508632	2.2245147	6.3392239	6.3255587	141.20706	152.44768	171.52238	193.57848	123.75	140.375	146.84282	162.81767	0	13.566921	0	17.742489	73.901039	97.059509	14.708499	12.949531	40.700764	31.30941	4.1316624	5.8931985	0.12891091	0.22512236	3.0399685	2.9285431	2.3863378	2.0772357	1.3811328	1.1664014	0.76460892	0.48307699	0.37496516	0.22631633	0.10444269	0.091122448	0.003713427	0.037723511	0	0.002318737	369.625	439.625	202.75	255.25	151.75	194	131.625	170.875	114	147	93.375	104	50.625	58.375	21	31.875	0.5	6.5	0.5	0.5	0.70710677	6.5192022	0.5	0.5	0.5	0.5	0.70710677	1	-2.1349969	-2.0950401	-2.1030979	-2.0781298	-2.0548558	-2.0758641	-5.5056005	-6.4584117	-5.1245027	-6.4049492	-5.0873437	-5.9722304	1.1524351	1.1572834	216.375	135.125	266	145.375	181.875	101.75	79.125	38.5	29	16.25	7.75	7.25	0.375	3	0	0.25	0.19686985	0.11340206	0.05887939	0.045354791	1.4700758	1.1332322	1.4189216	1.0308877	1.5765135	1.256081	1.8721858	1.5414611	2.0826175	1.802081	1.9935706	1.5866282	1.0258491	0.74815756	0.1923407	0.46073383	0.5624491	0.91160041	1.5517383	2.3083344	2.2290576	3.3034763	2.5174792	4.1188235	2.5570891	4.6437812	3.3663187	5.2100401	4.9499621	5.532908	0	5.4720721	1.2391664	1.2791324	265.80368	286.81549	329.375	366.875	701.75	691.75	412.75	368.375	210.5	167.5	85.375	57.375	29.875	22	7.75	7.75	0.375	3	0	0.25	485.375	556.625	146.75	223	28.625	65.75	6.25	18.875	0.875	5.75	0	0.5	0	0	138.12199	135.166	114	117	12	11	46	46
Sailcylic acid	4-methylbenzamide	Yes	OP	O=C(O)c1c(O)cccc1	O=C(N)c1ccc(C)cc1	2.2092648	3.805017	-44749.195	-38643.016	-188477.86	-177404.09	-113.93039	-23.245331	-9.4849396	-9.65347	9.4849396	9.65347	-0.57546002	-0.21768001	18.726757	21.983137	297.78552	321.11249	297.78552	321.11249	1	1	1	1	0	0	0	0	3	1	6	6	16	19	3	1	6	2	10	10	6	7	24.083853	28.181297	1.5052408	1.4832262	7	8	0	0	0	6	9	0	0	1	3	1	0	0	0	2.4522195	2.3101141	-2.1709793	-2.2873402	-0.62934113	-0.64700824	0.68945879	0.69764048	2.1936312	2.2483799	-2.1012006	-2.4589057	-0.55085629	-0.53807992	0.7430222	0.69487619	2.3323722	2.3756328	-1.8643987	-1.9910978	-0.4516463	-0.47558349	0.82462782	0.85431087	2.4917603	2.5595021	7.517242	10.136863	1	1	0.1	0.1	6	6	16	19	1	1	10	10	1	2	1	1	0.1	0.1	9	12	0	0	7.5604777	7.5604777	5.1120768	5.7949996	3.809401	4.809401	4.5604777	5.5604777	4.7152143	4.6983771	2.728688	3.0641665	2.0773504	2.5713673	2.9831634	3.5436769	0	0	0	0	1.1161374	0.96289223	0.80527097	0.6982491	5	6	9.8512259	1.7620943	5.6355033	2.2089384	-14.146286	-15.279956	-8.6827421	-9.8216419	9.16E-07	4.26E-14	0	0	2.94E+10	3.92E+09	-2.8619123	-1.7270333	2.94E+10	3.92E+09	-11.879991	-12.511865	3.4456532	3.9617312	17.286829	5.1879759	9.4528112	5.4130669	5.4635439	5.4583135	-0.75821775	-0.8170014	-0.48944166	-0.38691753	0.15040919	0.080421023	1.9886007	2.0835216	-0.85426527	-1.3703294	-0.35058248	-0.26386139	0.1821873	0.16445385	2.1185956	2.1845284	-0.42783704	-0.47882202	-0.23844305	-0.21605732	0.25775439	0.19305076	2.2727766	2.3775785	0.017509794	0.013499177	3.0430934	1.9816463	6.6146646	6.4246197	1.6588919	1.8747274	0.64015943	1.4827996	0.90837193	1.4827996	-1.2585945	-1.6924021	0	0	4.4170513	4.2678924	3.6347482	4.040843	-1.0069259	0	4.9767804	14	14	14	1.1925596	1	2.792654	0	8.1000004	8.1000004	3.4082839	3.4082839	1.9911112	2.2857144	5.5951948	5.2554688	2.2441437	2.0894046	1.2599444	1.336655	1.2556422	1.09808	3	2	2	2	0	0	1.273	1.147	-0.99233001	-2.11092	1.5429585	3.4966872	-44891.316	-38729.77	-187387.88	-176482.55	-114.00329	-18.04668	-9.2571297	-9.6500702	9.2571297	9.6500702	-0.34658	-0.46908	3.5745182	4.0589261	0	0.34659702	0.17617375	0.69053531	0.82792163	6	6	1	1	1	1	0	0	1.1435173	0.93841612	-1.1435173	-0.93841612	0.25686762	0.26587591	0.31399009	0.38986835	0	15.004698	27.728603	17.061544	0	0	0	17.238026	20.648346	12.949531	14.708499	0	0	0	24.509808	43.257484	24.509808	26.718348	0	0	0	0	0	13.566921	13.566921	15.535081	6.6511192	0.54351544	0.78243309	0.55324155	0.59163827	0.20609452	0.13262282	0.45648456	0.21756692	0.44675845	0.40836176	0.25039005	0.084944107	76.748222	119.2801	78.12162	90.193871	29.102001	20.21804	64.458847	33.167572	63.085449	62.253799	35.356846	12.949531	0.40000001	0.5	0.66666669	1	2.0402913	3.7616386	-41581.129	-35572.949	-184630.39	-172734.45	-112.35474	-23.77895	-9.3831501	-9.6449203	9.3831501	9.6449203	-0.57612002	-0.34959999	630.51788	773.29382	214.55222	135.95567	427.45859	638.9184	619.02496	771.71356	249.78767	253.41277	367.12866	518.30072	13.601581	1.5803201	141.20706	152.44768	141.20706	152.44768	3	3	0	0	2.1365707	2.3918753	1	1	0.69999999	0.1	1.0904	1.09392	25.385227	32.897186	7.7454643	5.2587838	0	0	25.385227	0	27.047791	30.233366	0	0	0	0	70.572739	70.572739	0	0	5.2434282	33.326015	3.5066099	3.9696901	23.862217	23.862217	25.385227	0	25.385227	0	8.4290028	6.37115	0	32.897186	70.572739	70.572739	7.7454643	5.2587838	0	33.326015	1.9955703	2.4720409	1.4570894	1.3010706	0.264063	0.28721645	57.529999	43.09	0.72192812	0.72192812	4.321928	4.321928	2.1508632	2.3442218	6.3392239	6.3056221	141.20706	152.44768	171.52238	193.57848	123.75	140.375	146.84282	162.1768	0	13.566921	0	17.742489	73.901039	97.059509	14.708499	12.949531	40.700764	31.30941	4.1316624	6.2479401	0.12891091	0.23329835	3.0399685	2.9396281	2.3863378	2.1289504	1.3811328	1.164983	0.76460892	0.48218927	0.37496516	0.22758242	0.10444269	0.094376348	0.003713427	0.038869463	0	0.003747573	369.625	446.5	202.75	259.75	151.75	195.75	131.625	173.25	114	152.875	93.375	114.625	50.625	67.75	21	36	0.5	2.0615528	0.5	0.5	0.70710677	1.5811388	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.1349969	-2.0697124	-2.1030979	-2.0691376	-2.0548558	-2.0578001	-5.5056005	-6.3207417	-5.1245027	-6.2385993	-5.0873437	-5.9944386	1.1524351	1.162964	216.375	143.25	266	150.625	181.875	99.875	79.125	36.75	29	16.125	7.75	8	0.375	3.25	0	0.25	0.19686985	0.11302682	0.05887939	0.05050505	1.4700758	1.1418591	1.4189216	1.1099908	1.5765135	1.4421363	1.8721858	1.7202605	2.0826175	1.9524918	1.9935706	1.4032946	1.0258491	0.52573556	0.1923407	0.54823792	0.5624491	0.93121225	1.5517383	2.3865438	2.2290576	3.502857	2.5174792	4.3332839	2.5570891	4.8114443	3.3663187	5.4735327	4.9499621	5.5899043	0	5.3257923	1.2391664	1.26926	265.80368	286.58432	329.375	363.75	701.75	701.375	412.75	377.625	210.5	166.125	85.375	56.375	29.875	22.125	7.75	8.75	0.375	3.25	0	0.25	485.375	558.125	146.75	227	28.625	66.25	6.25	19.625	0.875	6	0	0.75	0	0	138.12199	135.166	114	120	12	11	46	46
Urea	2-nitrobenzoic acid	Yes	OP	O=C(N)N	O=[N+]([O-])c1c(C(=O)O)cccc1	4.1339998	6.3540125	-21170.973	-56506.293	-58085.102	-253935.31	-44.0765	-56.293678	-10.46773	-10.89665	10.46773	10.89665	1.89739	-1.31308	7.429172	19.961966	194.19321	315.18402	194.19321	315.18402	1	1	1	1	0	0	0	0	1	2	0	6	8	17	2	2	3	4	4	12	0	7	14	30.225744	1.75	1.7779849	1	7	0	0	0	4	5	0	2	1	1	4	0	0	0	2.5914834	2.5854459	-2.1379642	-2.1301708	-0.31579185	-0.58933073	0.40320349	0.65857124	2.0384004	2.2703171	-2.6329503	-2.1223109	-0.17610484	-0.50704771	0.56216198	0.7210108	1.6682646	2.3255181	-1.8067821	-1.8805166	-0.19246057	-0.43030608	0.47269744	0.7895571	2.3447669	2.5042048	4.010828	7.6800351	0	2	0	0.16666667	0	6	7	17	1	2	3	12	2	1	0	2	0	0.16666667	6	9	0	0	3.5773504	9.1378279	2.0629489	5.9285731	0.5	3.809401	0.57735026	4.5604777	1.7320508	5.6258979	0.78147441	3.0938363	0	2.0773504	0	2.9831634	0	0	0	0	1.0944146	1.2310865	0.87231392	0.89415747	2	5	-71.78447	20.702192	0.69801503	7.2294078	-86.894409	-14.847375	-87.019417	-1.4736782	-9.47E-15	0.000189208	0	0	1.51E+11	1.69E+12	0.10367411	-4.4527168	1.51E+11	1.69E+12	-15.259111	-14.593345	2.2395146	3.2006845	4.2857537	18.743385	12.297415	11.745589	-0.12500209	13.373696	-0.80921364	-0.72897232	-0.32096618	-0.46389544	0.09475667	0.12072768	1.4200815	2.0788631	-1.3836591	-0.85474324	-0.28694099	-0.31031492	0.28531954	0.18724751	1.2404913	2.1476982	-0.43550014	-0.49113667	-0.17033789	-0.21994182	0.14837369	0.23353656	1.6667864	2.3203974	0	0.030673778	3.5165505	5.0317793	8.6262703	5.4978933	0	2.5286608	-1.9121016	1.2734691	-1.9121016	1.5423065	1.014544	-2.0915129	0	0	1.2915162	5.4038501	1.4717567	4.1094437	0	-0.99922603	14	3.8890491	14	14	1	1.0063382	0	4.2709265	4	10.083333	1.3333334	4.296875	0	2.4930749	2.0793173	6.7430162	0.48500621	2.7548637	0	1.5457405	0.25212047	1.5480075	3	5	4	1	0	0	-1.525	1.516	0.18369	-2.14451	3.9290001	5.8332024	-21254.354	-56673.402	-58301.098	-252318.98	-39.593849	-48.662449	-10.52407	-10.63893	10.52407	10.63893	1.9975899	-1.2446899	1.3212218	3.9593544	1	0.45691699	0.50363976	0.54308301	0.56691289	0	6	0	1	0	2	0	0	0.95232701	1.2613411	-0.95232701	-1.2613411	0.32661778	0.23611037	0.36982423	0.25950474	0	12.254904	0	21.089579	0	2.2085397	34.476051	0	0	10.324173	0	21.408051	17.440542	0	0	12.254904	0	24.509808	0	0	0	13.566921	0	0	47.497971	13.302238	7.7675405	0.43759245	0.4539279	0.34104085	0.57766032	0.34104085	0.34689355	0.56240755	0.54607213	0.65895915	0.42233968	0.2213667	0.19917855	34.476051	72.317734	26.86916	92.03022	26.86916	55.265511	44.309704	86.997734	51.916595	67.285248	17.440542	31.732224	0.5	0.40000001	1	0.66666669	4.0690012	6.0714993	-18418.488	-51663.715	-54687.426	-246172.5	-40.958118	-68.8899	-9.6176004	-10.9046	9.6176004	10.9046	1.06136	-1.28169	92.545364	852.42932	42.285549	414.6886	50.259815	466.78662	92.545364	823.38336	42.285713	384.44003	50.259651	436.20477	0	31.784515	78.785751	159.31546	78.785751	159.31546	1	3	0	1	1.241364	2.2584734	0	1	0.5	0	-0.97619998	1.293	65.794373	0	4.8299561	14.83108	0	0	0	76.320236	0	27.047791	0	0	0	0	0	70.572739	0	0	23.862217	2.7567475	1.37708	4.0055699	23.862217	30.947832	0	0	0	76.320236	0	3.185575	65.794373	2.7567475	0	70.572739	4.8299561	7.7454643	0	0	1.3233166	1.9347379	0.88300943	1.6330873	0	0.33884865	69.110001	83.120003	0.95443398	0.65002245	2.5849626	4.5849624	1	2.2819316	3.5032582	6.8899331	78.785751	159.31546	68.846771	186.90221	54.875	135.75	80.598656	162.56578	13.566921	0	35.484978	0	0	76.170105	17.440542	48.639549	49.051899	27.133842	1.0510889	4.733634	0.058080036	0.14361867	3.6260037	2.9683447	3.24737	2.4274874	2.1177037	1.6398383	1.2700765	0.84196991	0.74530107	0.32915705	0.42319623	0.073528334	0.15753783	0.003252617	0.022293493	0	160	418.5	88.375	226.25	61.625	163.375	52.75	132.375	44.25	111.625	35.75	85.75	24.875	47.625	10.125	24.125	6.0827627	7.0887237	6.1032777	6.8738637	0.5	0.70710677	0.5	0.5	6.0207973	0.70710677	6.041523	0.5	-1.8038125	-2.2728889	-1.7959676	-2.2499936	-1.7723337	-2.2314031	-6.5502734	-5.4909844	-6.4567666	-5.2129159	-6.4242721	-4.9392242	1.1152741	1.1661441	103.375	191.625	116.875	283	86.375	231.875	47.375	91.5	26.125	28.25	14.5	7	5.375	0.25	1.25	0	0.75253552	0.17750573	0.42654029	0.052880075	0.71603978	1.4815019	0.68768656	1.5059248	0.69228089	1.6592076	0.70393401	2.1005094	0.66050524	2.3891401	0.64162123	2.4459577	0.59400856	1.637305	0.58319503	0.90588033	0.029620131	0.45692596	0.13055034	1.4336166	0.27649602	2.0111544	0.41941118	2.5311062	0.36079371	3.0805688	0.35951421	4.1225567	0.73241502	4.9418616	1.5174339	0	1.0341116	1.2744392	167.77686	291.3046	173.5	371.25	570.75	769.375	394.125	482.625	217.75	260	97.875	95.375	46.375	29	22.5	7	7.5	0.25	1.375	0	467.375	577.75	277.25	199.625	131.375	28.125	50.5	3.875	20.25	0.75	8	0	2.125	0.125	60.056	167.12	9	188	0	16	12	56
Urea	3-nitrobenzoic acid	Yes	OP	O=C(N)N	O=[N+]([O-])c1cc(C(=O)O)ccc1	4.1339998	3.3179007	-21170.973	-56512.535	-58085.102	-246337.03	-44.0765	-62.5326	-10.46773	-10.97054	10.46773	10.97054	1.89739	-1.46244	7.429172	19.961966	194.19321	319.88965	194.19321	319.88965	1	1	1	1	0	0	0	0	1	2	0	6	8	17	2	2	3	4	4	12	0	7	14	30.225744	1.75	1.7779849	1	7	0	0	0	4	5	0	2	1	1	4	0	0	0	2.5914834	2.4419808	-2.1379642	-2.1325345	-0.31579185	-0.60297489	0.40320349	0.66774911	2.0384004	2.246711	-2.6329503	-2.1157587	-0.17610484	-0.52026588	0.56216198	0.73094034	1.6682646	2.3240469	-1.8067821	-1.8773893	-0.19246057	-0.44095275	0.47269744	0.80073094	2.3447669	2.4975996	4.010828	7.6800351	0	2	0	0.16666667	0	6	7	17	1	2	3	12	2	1	0	2	0	0.16666667	6	9	0	0	3.5773504	9.1378279	2.0629489	5.9285731	0.5	3.809401	0.57735026	4.5604777	1.7320508	5.6090608	0.78147441	3.0878534	0	2.0713673	0	2.9663265	0	0	0	0	1.0944146	1.2276951	0.87231392	0.89415747	2	6	-71.78447	30.820707	0.69801503	7.124001	-86.894409	2.9053838	-87.019417	12.996028	-9.47E-15	-1.11E-14	0	0	1.51E+11	5.45E+11	0.10367411	-3.4078498	1.51E+11	5.45E+11	-15.259111	-12.262068	2.2395146	3.0656977	4.2857537	13.737476	12.297415	7.6349802	-0.12500209	10.090644	-0.80921364	-0.71262687	-0.32096618	-0.46935239	0.09475667	0.14153688	1.4200815	2.0649443	-1.3836591	-0.85437024	-0.28694099	-0.35036027	0.28531954	0.19577299	1.2404913	2.1428103	-0.43550014	-0.49121353	-0.17033789	-0.22698547	0.14837369	0.23925696	1.6667864	2.3130014	0	0	3.5165505	5.1219287	8.6262703	5.8744531	0	2.9842839	-1.9121016	1.1375784	-1.9121016	1.4041466	1.014544	-2.000941	0	0	1.2915162	5.3978744	1.4717567	4.1086416	0	-0.99786597	14	4.3301258	14	14	1	1.0153724	0	3.6662633	4	10.083333	1.3333334	4.296875	0	2.7777777	2.0793173	6.7430162	0.48500621	2.7548637	0	1.7222602	0.25212047	1.5480075	3	5	4	1	0	0	-1.525	1.5549999	0.18369	-2.14451	3.9290001	4.4463406	-21254.354	-56674.18	-58301.098	-244828.23	-39.593849	-49.441441	-10.52407	-10.68432	10.52407	10.68432	1.9975899	-1.50894	1.3212218	3.955616	1	0.45691699	0.24543263	0.54308301	0.75456738	0	6	0	1	0	2	0	0	0.95232701	1.2066463	-0.95232701	-1.2066463	0.32661778	0.2415372	0.36982423	0.27140298	0	24.509808	0	23.298119	0	0	34.476051	0	0	10.324173	0	21.408051	17.440542	0	0	12.254904	0	12.254904	0	0	0	13.566921	0	0	47.497971	13.302238	7.7675405	0.43759245	0.4539279	0.34104085	0.50073808	0.34104085	0.34689355	0.56240755	0.54607213	0.65895915	0.49926195	0.2213667	0.19917855	34.476051	72.317734	26.86916	79.775314	26.86916	55.265511	44.309704	86.997734	51.916595	79.540146	17.440542	31.732224	0.5	0.5	1	1	4.0690012	3.3706806	-18418.488	-51668.234	-54687.426	-239102.72	-40.958118	-73.060822	-9.6176004	-10.94373	9.6176004	10.94373	1.06136	-1.4852	92.545364	1093.5754	42.285549	268.39908	50.259815	825.17633	92.545364	1093.5754	42.285713	271.76022	50.259651	821.81525	0	0	78.785751	159.31546	78.785751	159.31546	1	3	0	1	1.241364	2.5580566	0	1	0.5	0.75	-0.97619998	1.293	65.794373	0	4.8299561	14.83108	0	0	0	76.320236	0	27.047791	0	0	0	0	0	70.572739	0	0	23.862217	2.7567475	1.37708	4.0055699	23.862217	30.947832	0	0	0	76.320236	0	3.185575	65.794373	2.7567475	0	70.572739	4.8299561	7.7454643	0	0	1.3233166	2.1152375	0.88300943	1.5793339	0	0	69.110001	83.120003	0.95443398	0.65002245	2.5849626	4.5849624	1	2.4735358	3.5032582	6.8644905	78.785751	159.31546	68.846771	186.90221	54.875	136.125	80.598656	163.06297	13.566921	0	35.484978	0	0	76.170105	17.440542	48.639549	49.051899	27.133842	1.0510889	3.2753377	0.058080036	0.15226351	3.6260037	3.0238528	3.24737	2.639766	2.1177037	1.9439275	1.2700765	0.7341072	0.74530107	0.31604984	0.42319623	0.10906146	0.15753783	0.020932784	0.022293493	0	160	460.25	88.375	262.625	61.625	185	52.75	146.25	44.25	118.5	35.75	93.625	24.875	66.875	10.125	44.75	6.0827627	0.5	6.1032777	0.70710677	0.5	0.5	0.5	0.5	6.0207973	1	6.041523	0.5	-1.8038125	-2.3460646	-1.7959676	-2.3408315	-1.7723337	-2.3273988	-6.5502734	-5.8162389	-6.4567666	-5.7057824	-6.4242721	-5.6180167	1.1152741	1.1805353	103.375	219	116.875	314.375	86.375	246.375	47.375	82.875	26.125	28.75	14.5	10	5.375	1.875	1.25	0	0.75253552	0.15945946	0.42654029	0.068376072	0.71603978	0.70992792	0.68768656	0.65453178	0.69228089	0.68254882	0.70393401	0.78135705	0.66050524	0.88077247	0.64162123	0.78107303	0.59400856	0.51429343	0.58319503	0.61047041	0.029620131	0.27809304	0.13055034	0.56661576	0.27649602	0.93701535	0.41941118	1.9095407	0.36079371	2.6019382	0.35951421	3.4157531	0.73241502	3.7768512	1.5174339	0	1.0341116	1.2615823	167.77686	296.15588	173.5	373.625	570.75	822.75	394.125	529.125	217.75	276.5	97.875	86.75	46.375	29.5	22.5	10	7.5	1.875	1.375	0	467.375	603.75	277.25	214.75	131.375	30.125	50.5	3.875	20.25	0.75	8	0	2.125	0.125	60.056	167.12	9	197	0	15	12	56
Urea	4-nitrobenzoic acid	Yes	OP	O=C(N)N	O=[N+]([O-])c1ccc(C(=O)O)cc1	4.1339998	3.4239056	-21170.973	-56511.996	-58085.102	-244269.45	-44.0765	-61.994289	-10.46773	-10.89753	10.46773	10.89753	1.89739	-1.73095	7.429172	19.961966	194.19321	321.18588	194.19321	321.18588	1	1	1	1	0	0	0	0	1	2	0	6	8	17	2	2	3	4	4	12	0	7	14	30.225744	1.75	1.7779849	1	7	0	0	0	4	5	0	2	1	1	4	0	0	0	2.5914834	2.3313606	-2.1379642	-2.1332881	-0.31579185	-0.61680239	0.40320349	0.68517178	2.0384004	2.2399044	-2.6329503	-2.1139612	-0.17610484	-0.52472401	0.56216198	0.75765908	1.6682646	2.3236077	-1.8067821	-1.8764277	-0.19246057	-0.4641057	0.47269744	0.82216877	2.3447669	2.4956498	4.010828	7.6800351	0	2	0	0.16666667	0	6	7	17	1	2	3	12	2	1	0	2	0	0.16666667	6	9	0	0	3.5773504	9.1378279	2.0629489	5.9285731	0.5	3.809401	0.57735026	4.5604777	1.7320508	5.6090608	0.78147441	3.0878534	0	2.0713673	0	2.9663265	0	0	0	0	1.0944146	1.2154181	0.87231392	0.89415747	2	7	-71.78447	36.625065	0.69801503	7.1043973	-86.894409	9.0390482	-87.019417	19.180468	-9.47E-15	-2.77E-14	0	0	1.51E+11	1.97E+12	0.10367411	-4.0104113	1.51E+11	1.97E+12	-15.259111	-12.274323	2.2395146	3.1228781	4.2857537	13.744118	12.297415	7.2173209	-0.12500209	10.14142	-0.80921364	-0.69639415	-0.32096618	-0.46420157	0.09475667	0.13456658	1.4200815	2.0592437	-1.3836591	-0.85413015	-0.28694099	-0.32735738	0.28531954	0.19468829	1.2404913	2.1402073	-0.43550014	-0.49112451	-0.17033789	-0.23003867	0.14837369	0.24034032	1.6667864	2.3093266	0	0	3.5165505	5.1395617	8.6262703	5.9470911	0	3.0759397	-1.9121016	1.1095557	-1.9121016	1.3800148	1.014544	-1.9843236	0	0	1.2915162	5.401701	1.4717567	4.1091552	0	-0.99738365	14	4.4188299	14	14	1	1.0183356	0	3.5447857	4	10.083333	1.3333334	4.296875	0	2.7777777	2.0793173	6.7430162	0.48500621	2.7548637	0	1.7222602	0.25212047	1.5480075	3	5	4	1	0	0	-1.525	1.518	0.18369	-2.14451	3.9290001	3.910464	-21254.354	-56675.496	-58301.098	-242876.14	-39.593849	-50.748821	-10.52407	-10.61972	10.52407	10.61972	1.9975899	-1.43768	1.3212218	3.955616	1	0.45691699	0.13843702	0.54308301	0.86156297	0	6	0	1	0	2	0	0	0.95232701	1.1885309	-0.95232701	-1.1885309	0.32661778	0.24504295	0.36982423	0.27554139	0	26.718348	0	21.089579	0	0	34.476051	0	0	10.324173	0	21.408051	17.440542	0	0	24.509808	0	0	0	0	0	13.566921	0	0	47.497971	13.302238	7.7675405	0.43759245	0.4539279	0.34104085	0.50073808	0.34104085	0.34689355	0.56240755	0.54607213	0.65895915	0.49926195	0.2213667	0.19917855	34.476051	72.317734	26.86916	79.775314	26.86916	55.265511	44.309704	86.997734	51.916595	79.540146	17.440542	31.732224	0.5	0.42857143	1	0.75	4.0690012	3.7504435	-18418.488	-51667.707	-54687.426	-236947.09	-40.958118	-72.882149	-9.6176004	-10.89008	9.6176004	10.89008	1.06136	-1.69427	92.545364	1226.1533	42.285549	169.74501	50.259815	1056.4083	92.545364	1226.1533	42.285713	351.8157	50.259651	874.33759	0	0	78.785751	159.31546	78.785751	159.31546	1	4	0	0	1.241364	2.708683	0	1	0.5	0	-0.97619998	1.293	65.794373	0	4.8299561	14.83108	0	0	0	76.320236	0	27.047791	0	0	0	0	0	70.572739	0	0	23.862217	2.7567475	1.37708	4.0055699	23.862217	30.947832	0	0	0	76.320236	0	3.185575	65.794373	2.7567475	0	70.572739	4.8299561	7.7454643	0	0	1.3233166	2.3501408	0.88300943	1.33769	0	0	69.110001	83.120003	0.95443398	0.65002245	2.5849626	4.5849624	1	2.6133058	3.5032582	6.8320513	78.785751	159.31546	68.846771	186.90221	54.875	137.5	80.598656	162.22215	13.566921	0	35.484978	0	0	76.170105	17.440542	48.639549	49.051899	27.133842	1.0510889	2.8021433	0.058080036	0.17614825	3.6260037	3.0802639	3.24737	2.7987235	2.1177037	2.2440007	1.2700765	0.69288176	0.74530107	0.25789443	0.42319623	0.047577064	0.15753783	0.005552572	0.022293493	0	160	448.5	88.375	259.125	61.625	182.75	52.75	138	44.25	103.375	35.75	81.375	24.875	62.375	10.125	46.625	6.0827627	0.5	6.1032777	0.5	0.5	1	0.5	1	6.0207973	1.118034	6.041523	0.5	-1.8038125	-2.3162749	-1.7959676	-2.3135495	-1.7723337	-2.3052547	-6.5502734	-5.3163619	-6.4567666	-5.2465367	-6.4242721	-5.1376472	1.1152741	1.1819232	103.375	232.875	116.875	346.875	86.375	270.875	47.375	72.125	26.125	22.5	14.5	3.375	5.375	0.625	1.25	0	0.75253552	0.12859097	0.42654029	0.025362318	0.71603978	0.52892375	0.68768656	0.50073993	0.69228089	0.42470616	0.70393401	0.30174422	0.66050524	0.28244919	0.64162123	0.24912761	0.59400856	0.41721895	0.58319503	0.64258498	0.029620131	0.1815457	0.13055034	0.15522556	0.27649602	0.24244481	0.41941118	1.3889649	0.36079371	2.397295	0.35951421	4.231811	0.73241502	6.3769078	1.5174339	0	1.0341116	1.2547381	167.77686	293.98566	173.5	368.875	570.75	843.625	394.125	569.875	217.75	295.5	97.875	76	46.375	23.5	22.5	3.5	7.5	0.625	1.375	0	467.375	610.75	277.25	223	131.375	24.625	50.5	3.875	20.25	1	8	0.125	2.125	0.125	60.056	167.12	9	206	0	15	12	56
Urea	2-hydroxybenzoic acid	Yes	OP	O=C(N)N	O=C(O)c1c(O)cccc1	4.1339998	2.2092648	-21170.973	-44749.195	-58085.102	-188477.86	-44.0765	-113.93039	-10.46773	-9.4849396	10.46773	9.4849396	1.89739	-0.57546002	7.429172	18.726757	194.19321	297.78552	194.19321	297.78552	1	1	1	1	0	0	0	0	1	3	0	6	8	16	2	3	3	6	4	10	0	6	14	24.083853	1.75	1.5052408	1	7	0	0	0	4	6	0	2	0	1	3	0	0	0	2.5914834	2.4522195	-2.1379642	-2.1709793	-0.31579185	-0.62934113	0.40320349	0.68945879	2.0384004	2.1936312	-2.6329503	-2.1012006	-0.17610484	-0.55085629	0.56216198	0.7430222	1.6682646	2.3323722	-1.8067821	-1.8643987	-0.19246057	-0.4516463	0.47269744	0.82462782	2.3447669	2.4917603	4.010828	7.517242	0	1	0	0.1	0	6	7	16	1	1	3	10	2	1	0	1	0	0.1	6	9	0	0	3.5773504	7.5604777	2.0629489	5.1120768	0.5	3.809401	0.57735026	4.5604777	1.7320508	4.7152143	0.78147441	2.728688	0	2.0773504	0	2.9831634	0	0	0	0	1.0944146	1.1161374	0.87231392	0.80527097	2	5	-71.78447	9.8512259	0.69801503	5.6355033	-86.894409	-14.146286	-87.019417	-8.6827421	-9.47E-15	9.16E-07	0	0	1.51E+11	2.94E+10	0.10367411	-2.8619123	1.51E+11	2.94E+10	-15.259111	-11.879991	2.2395146	3.4456532	4.2857537	17.286829	12.297415	9.4528112	-0.12500209	5.4635439	-0.80921364	-0.75821775	-0.32096618	-0.48944166	0.09475667	0.15040919	1.4200815	1.9886007	-1.3836591	-0.85426527	-0.28694099	-0.35058248	0.28531954	0.1821873	1.2404913	2.1185956	-0.43550014	-0.42783704	-0.17033789	-0.23844305	0.14837369	0.25775439	1.6667864	2.2727766	0	0.017509794	3.5165505	3.0430934	8.6262703	6.6146646	0	1.6588919	-1.9121016	0.64015943	-1.9121016	0.90837193	1.014544	-1.2585945	0	0	1.2915162	4.4170513	1.4717567	3.6347482	0	-1.0069259	14	4.9767804	14	14	1	1.1925596	0	2.792654	4	8.1000004	1.3333334	3.4082839	0	1.9911112	2.0793173	5.5951948	0.48500621	2.2441437	0	1.2599444	0.25212047	1.2556422	3	3	4	2	0	0	-1.525	1.273	0.18369	-0.99233001	3.9290001	1.5429585	-21254.354	-44891.316	-58301.098	-187387.88	-39.593849	-114.00329	-10.52407	-9.2571297	10.52407	9.2571297	1.9975899	-0.34658	1.3212218	3.5745182	0	0.45691699	0.34659702	0.54308301	0.69053531	0	6	0	1	0	1	0	0	0.95232701	1.1435173	-0.95232701	-1.1435173	0.32661778	0.25686762	0.36982423	0.31399009	0	0	0	27.728603	0	0	34.476051	0	0	20.648346	0	14.708499	17.440542	0	0	24.509808	0	24.509808	0	0	0	13.566921	0	0	13.566921	13.302238	15.535081	0.43759245	0.54351544	0.34104085	0.55324155	0.34104085	0.20609452	0.56240755	0.45648456	0.65895915	0.44675845	0.2213667	0.25039005	34.476051	76.748222	26.86916	78.12162	26.86916	29.102001	44.309704	64.458847	51.916595	63.085449	17.440542	35.356846	0.5	0.40000001	1	0.66666669	4.0690012	2.0402913	-18418.488	-41581.129	-54687.426	-184630.39	-40.958118	-112.35474	-9.6176004	-9.3831501	9.6176004	9.3831501	1.06136	-0.57612002	92.545364	630.51788	42.285549	214.55222	50.259815	427.45859	92.545364	619.02496	42.285713	249.78767	50.259651	367.12866	0	13.601581	78.785751	141.20706	78.785751	141.20706	1	3	0	0	1.241364	2.1365707	0	1	0.5	0.69999999	-0.97619998	1.0904	65.794373	25.385227	4.8299561	7.7454643	0	0	0	25.385227	0	27.047791	0	0	0	0	0	70.572739	0	0	23.862217	5.2434282	1.37708	3.5066099	23.862217	23.862217	0	25.385227	0	25.385227	0	8.4290028	65.794373	0	0	70.572739	4.8299561	7.7454643	0	0	1.3233166	1.9955703	0.88300943	1.4570894	0	0.264063	69.110001	57.529999	0.95443398	0.72192812	2.5849626	4.321928	1	2.1508632	3.5032582	6.3392239	78.785751	141.20706	68.846771	171.52238	54.875	123.75	80.598656	146.84282	13.566921	0	35.484978	0	0	73.901039	17.440542	14.708499	49.051899	40.700764	1.0510889	4.1316624	0.058080036	0.12891091	3.6260037	3.0399685	3.24737	2.3863378	2.1177037	1.3811328	1.2700765	0.76460892	0.74530107	0.37496516	0.42319623	0.10444269	0.15753783	0.003713427	0.022293493	0	160	369.625	88.375	202.75	61.625	151.75	52.75	131.625	44.25	114	35.75	93.375	24.875	50.625	10.125	21	6.0827627	0.5	6.1032777	0.5	0.5	0.70710677	0.5	0.5	6.0207973	0.5	6.041523	0.70710677	-1.8038125	-2.1349969	-1.7959676	-2.1030979	-1.7723337	-2.0548558	-6.5502734	-5.5056005	-6.4567666	-5.1245027	-6.4242721	-5.0873437	1.1152741	1.1524351	103.375	216.375	116.875	266	86.375	181.875	47.375	79.125	26.125	29	14.5	7.75	5.375	0.375	1.25	0	0.75253552	0.19686985	0.42654029	0.05887939	0.71603978	1.4700758	0.68768656	1.4189216	0.69228089	1.5765135	0.70393401	1.8721858	0.66050524	2.0826175	0.64162123	1.9935706	0.59400856	1.0258491	0.58319503	0.1923407	0.029620131	0.5624491	0.13055034	1.5517383	0.27649602	2.2290576	0.41941118	2.5174792	0.36079371	2.5570891	0.35951421	3.3663187	0.73241502	4.9499621	1.5174339	0	1.0341116	1.2391664	167.77686	265.80368	173.5	329.375	570.75	701.75	394.125	412.75	217.75	210.5	97.875	85.375	46.375	29.875	22.5	7.75	7.5	0.375	1.375	0	467.375	485.375	277.25	146.75	131.375	28.625	50.5	6.25	20.25	0.875	8	0	2.125	0.125	60.056	138.12199	9	114	0	12	12	46
Urea	3-hydroxybenzoic acid	Yes	OP	O=C(N)N	O=C(O)c1cc(O)ccc1	4.1339998	2.8390241	-21170.973	-44746.445	-58085.102	-185038.89	-44.0765	-111.17833	-10.46773	-9.5076303	10.46773	9.5076303	1.89739	-0.58082002	7.429172	18.726757	194.19321	299.6662	194.19321	299.6662	1	1	1	1	0	0	0	0	1	3	0	6	8	16	2	3	3	6	4	10	0	6	14	24.083853	1.75	1.5052408	1	7	0	0	0	4	6	0	2	0	1	3	0	0	0	2.5914834	2.3725212	-2.1379642	-2.1706212	-0.31579185	-0.63017851	0.40320349	0.6902262	2.0384004	2.1850998	-2.6329503	-2.1028779	-0.17610484	-0.55156702	0.56216198	0.75999343	1.6682646	2.3307672	-1.8067821	-1.8625317	-0.19246057	-0.46554083	0.47269744	0.82842892	2.3447669	2.4875474	4.010828	7.517242	0	1	0	0.1	0	6	7	16	1	1	3	10	2	1	0	1	0	0.1	6	9	0	0	3.5773504	7.5604777	2.0629489	5.1120768	0.5	3.809401	0.57735026	4.5604777	1.7320508	4.6983771	0.78147441	2.7227049	0	2.0713673	0	2.9663265	0	0	0	0	1.0944146	1.0994786	0.87231392	0.80527097	2	5	-71.78447	2.8016026	0.69801503	5.4474435	-86.894409	-19.48101	-87.019417	-14.115073	-9.47E-15	5.48E-15	0	0	1.51E+11	9.16E+09	0.10367411	-3.4495621	1.51E+11	9.16E+09	-15.259111	-14.33236	2.2395146	3.3937416	4.2857537	11.861645	12.297415	8.075491	-0.12500209	5.3659377	-0.80921364	-0.76410663	-0.32096618	-0.49608746	0.09475667	0.1732516	1.4200815	1.9832846	-1.3836591	-0.85417759	-0.28694099	-0.40398043	0.28531954	0.19417298	1.2404913	2.1149628	-0.43550014	-0.4296048	-0.17033789	-0.24104726	0.14837369	0.27034467	1.6667864	2.269201	0	0	3.5165505	3.1215293	8.6262703	6.6013584	0	1.8601425	-1.9121016	0.6070686	-1.9121016	0.87450016	1.014544	-1.2297851	0	0	1.2915162	4.4001555	1.4717567	3.6324797	0	-0.99912733	14	4.6395445	14	14	1	1.0527486	0	3.2449009	4	8.1000004	1.3333334	3.4082839	0	2.2857144	2.0793173	5.5951948	0.48500621	2.2441437	0	1.4463648	0.25212047	1.2556422	3	3	4	2	0	0	-1.525	1.312	0.18369	-0.99233001	3.9290001	2.723069	-21254.354	-44890.02	-58301.098	-184430.08	-39.593849	-112.70806	-10.52407	-9.2323599	10.52407	9.2323599	1.9975899	-0.60861999	1.3212218	3.5707798	0	0.45691699	0.26277322	0.54308301	0.73722678	0	6	0	1	0	1	0	0	0.95232701	1.1050156	-0.95232701	-1.1050156	0.32661778	0.26363117	0.36982423	0.32561678	0	2.2085397	0	25.520063	0	0	34.476051	0	0	20.648346	0	14.708499	17.440542	0	0	36.764713	0	12.254904	0	0	0	13.566921	0	0	13.566921	13.302238	15.535081	0.43759245	0.54351544	0.34104085	0.55324155	0.34104085	0.20609452	0.56240755	0.45648456	0.65895915	0.44675845	0.2213667	0.25039005	34.476051	76.748222	26.86916	78.12162	26.86916	29.102001	44.309704	64.458847	51.916595	63.085449	17.440542	35.356846	0.5	0.40000001	1	0.66666669	4.0690012	2.7731206	-18418.488	-41579.406	-54687.426	-180683.84	-40.958118	-110.63077	-9.6176004	-9.5241804	9.6176004	9.5241804	1.06136	-0.59915	92.545364	723.80609	42.285549	190.19685	50.259815	533.60925	92.545364	723.80609	42.285713	208.28195	50.259651	515.52417	0	0	78.785751	141.20706	78.785751	141.20706	1	3	0	0	1.241364	2.2891786	0	1	0.5	0	-0.97619998	1.0904	65.794373	25.385227	4.8299561	7.7454643	0	0	0	25.385227	0	27.047791	0	0	0	0	0	70.572739	0	0	23.862217	5.2434282	1.37708	3.5066099	23.862217	23.862217	0	25.385227	0	25.385227	0	8.4290028	65.794373	0	0	70.572739	4.8299561	7.7454643	0	0	1.3233166	2.1080084	0.88300943	1.4566977	0	0	69.110001	57.529999	0.95443398	0.72192812	2.5849626	4.321928	1	2.2245147	3.5032582	6.3255587	78.785751	141.20706	68.846771	171.52238	54.875	125.625	80.598656	149.19888	13.566921	0	35.484978	0	0	73.901039	17.440542	14.708499	49.051899	40.700764	1.0510889	3.5663154	0.058080036	0.13785452	3.6260037	3.062412	3.24737	2.5383334	2.1177037	1.494061	1.2700765	0.70181119	0.74530107	0.34213299	0.42319623	0.10855518	0.15753783	0.005017896	0.022293493	0	160	377.75	88.375	215	61.625	155	52.75	130.5	44.25	110.5	35.75	90.875	24.875	56.125	10.125	29.125	6.0827627	0.5	6.1032777	6.5	0.5	6.5192022	0.5	0.5	6.0207973	0.5	6.041523	0.70710677	-1.8038125	-2.0596762	-1.7959676	-2.0423212	-1.7723337	-2.0259612	-6.5502734	-5.46488	-6.4567666	-5.2530823	-6.4242721	-5.2429376	1.1152741	1.1661102	103.375	213	116.875	269.25	86.375	182.5	47.375	68.875	26.125	28	14.5	7.875	5.375	0.5	1.25	0	0.75253552	0.1967742	0.42654029	0.062260535	0.71603978	1.049677	0.68768656	0.97983366	0.69228089	1.0842074	0.70393401	1.2758275	0.66050524	1.4623747	0.64162123	1.4710184	0.59400856	0.8534463	0.58319503	0.56801653	0.029620131	0.44627661	0.13055034	1.108584	0.27649602	1.7599983	0.41941118	2.2664952	0.36079371	2.4883437	0.35951421	3.1609869	0.73241502	5.3158832	1.5174339	0	1.0341116	1.2267995	167.77686	269.90964	173.5	331.125	570.75	721.125	394.125	435.125	217.75	210.125	97.875	76.5	46.375	30.5	22.5	8.125	7.5	0.5	1.375	0	467.375	508.125	277.25	165.875	131.375	27.625	50.5	7.625	20.25	2.5	8	0.25	2.125	0.125	60.056	138.12199	9	117	0	11	12	46
Urea	4-hydroxybenzoic acid	Yes	OP	O=C(N)N	O=C(O)c1ccc(O)cc1	4.1339998	1.9462641	-21170.973	-44748.18	-58085.102	-184306.38	-44.0765	-112.91412	-10.46773	-9.60781	10.46773	9.60781	1.89739	-0.48146999	7.429172	18.726757	194.19321	301.81879	194.19321	301.81879	1	1	1	1	0	0	0	0	1	3	0	6	8	16	2	3	3	6	4	10	0	6	14	24.083853	1.75	1.5052408	1	7	0	0	0	4	6	0	2	0	1	3	0	0	0	2.5914834	2.3101141	-2.1379642	-2.1704814	-0.31579185	-0.64125836	0.40320349	0.70453465	2.0384004	2.1825616	-2.6329503	-2.103312	-0.17610484	-0.53807992	0.56216198	0.80591482	1.6682646	2.3302937	-1.8067821	-1.8619499	-0.19246057	-0.49986199	0.47269744	0.85431087	2.3447669	2.4863067	4.010828	7.517242	0	1	0	0.1	0	6	7	16	1	1	3	10	2	1	0	1	0	0.1	6	9	0	0	3.5773504	7.5604777	2.0629489	5.1120768	0.5	3.809401	0.57735026	4.5604777	1.7320508	4.6983771	0.78147441	2.7227049	0	2.0713673	0	2.9663265	0	0	0	0	1.0944146	1.0983857	0.87231392	0.80527097	2	6	-71.78447	6.2560349	0.69801503	5.5695858	-86.894409	-16.003515	-87.019417	-10.624135	-9.47E-15	7.13E-14	0	0	1.51E+11	1.45E+09	0.10367411	-2.6427453	1.51E+11	1.45E+09	-15.259111	-14.307468	2.2395146	3.3848412	4.2857537	11.998507	12.297415	7.9257431	-0.12500209	5.3793807	-0.80921364	-0.76520085	-0.32096618	-0.49077448	0.09475667	0.15806064	1.4200815	1.9810377	-1.3836591	-0.85407144	-0.28694099	-0.3547875	0.28531954	0.16445385	1.2404913	2.1131144	-0.43550014	-0.4296844	-0.17033789	-0.23703328	0.14837369	0.25962123	1.6667864	2.2674515	0	0	3.5165505	3.1222901	8.6262703	6.7117357	0	1.9519131	-1.9121016	0.58162862	-1.9121016	0.85147381	1.014544	-1.2127537	0	0	1.2915162	4.4138756	1.4717567	3.6343219	0	-0.99062496	14	5.2714386	14	14	1	1.1828648	0	2.3891377	4	8.1000004	1.3333334	3.4082839	0	2.2857144	2.0793173	5.5951948	0.48500621	2.2441437	0	1.4463648	0.25212047	1.2556422	3	3	4	2	0	0	-1.525	1.275	0.18369	-0.99233001	3.9290001	1.9109356	-21254.354	-44891.781	-58301.098	-183665.55	-39.593849	-114.46594	-10.52407	-9.3487902	10.52407	9.3487902	1.9975899	-0.53271002	1.3212218	3.5707798	0	0.45691699	0.17094104	0.54308301	0.82905895	0	6	0	1	0	1	0	0	0.95232701	1.1020565	-0.95232701	-1.1020565	0.32661778	0.26426756	0.36982423	0.32650965	0	2.2085397	0	25.520063	0	0	34.476051	0	0	20.648346	0	14.708499	17.440542	0	0	49.019615	0	0	0	0	0	13.566921	0	0	13.566921	13.302238	15.535081	0.43759245	0.54351544	0.34104085	0.55324155	0.34104085	0.20609452	0.56240755	0.45648456	0.65895915	0.44675845	0.2213667	0.25039005	34.476051	76.748222	26.86916	78.12162	26.86916	29.102001	44.309704	64.458847	51.916595	63.085449	17.440542	35.356846	0.5	0.5	1	1	4.0690012	1.9509354	-18418.488	-41580.711	-54687.426	-179973.73	-40.958118	-111.9367	-9.6176004	-9.5935497	9.6176004	9.5935497	1.06136	-0.49816	92.545364	772.58942	42.285549	132.06725	50.259815	640.52216	92.545364	772.58942	42.285713	231.91406	50.259651	540.67535	0	0	78.785751	141.20706	78.785751	141.20706	1	3	0	0	1.241364	2.3650644	0	1	0.5	0.69999999	-0.97619998	1.0904	65.794373	25.385227	4.8299561	7.7454643	0	0	0	25.385227	0	27.047791	0	0	0	0	0	70.572739	0	0	23.862217	5.2434282	1.37708	3.5066099	23.862217	23.862217	0	25.385227	0	25.385227	0	8.4290028	65.794373	0	0	70.572739	4.8299561	7.7454643	0	0	1.3233166	2.2261798	0.88300943	1.3198532	0	0	69.110001	57.529999	0.95443398	0.72192812	2.5849626	4.321928	1	2.3442218	3.5032582	6.3056221	78.785751	141.20706	68.846771	171.52238	54.875	125.75	80.598656	149.03252	13.566921	0	35.484978	0	0	73.901039	17.440542	14.708499	49.051899	40.700764	1.0510889	2.4117165	0.058080036	0.15394704	3.6260037	3.1048694	3.24737	2.7387249	2.1177037	1.6164911	1.2700765	0.68607146	0.74530107	0.28325644	0.42319623	0.068641849	0.15753783	0.004217042	0.022293493	0	160	368.75	88.375	213.5	61.625	153.625	52.75	125.25	44.25	101.625	35.75	81.25	24.875	55.25	10.125	31	6.0827627	0.5	6.1032777	6.5	0.5	6.5192022	0.5	1.118034	6.0207973	1	6.041523	0.5	-1.8038125	-2.0457997	-1.7959676	-2.0325243	-1.7723337	-2.0230308	-6.5502734	-5.2618818	-6.4567666	-5.1788659	-6.4242721	-5.0612154	1.1152741	1.1655921	103.375	221.625	116.875	297.75	86.375	186	47.375	62.625	26.125	23	14.5	5.125	5.375	0.5	1.25	0	0.75253552	0.15947925	0.42654029	0.041916169	0.71603978	0.52295333	0.68768656	0.56555277	0.69228089	0.60903949	0.70393401	0.61203992	0.66050524	0.68574673	0.64162123	0.67236489	0.59400856	0.55517715	0.58319503	0.67586619	0.029620131	0.17141619	0.13055034	0.43332669	0.27649602	0.93094522	0.41941118	1.3895357	0.36079371	1.8079216	0.35951421	2.7622209	0.73241502	5.6503105	1.5174339	0	1.0341116	1.2242482	167.77686	268.43005	173.5	328.625	570.75	732.625	394.125	462.625	217.75	214.125	97.875	70	46.375	24.5	22.5	5.25	7.5	0.5	1.375	0	467.375	511	277.25	164.875	131.375	28.125	50.5	7.375	20.25	1.5	8	0.125	2.125	0.125	60.056	138.12199	9	120	0	11	12	46
Urea	2-fluorobenzoic acid	Yes	OP	O=C(N)N	Fc1c(C(=O)O)cccc1	4.1339998	3.5717735	-21170.973	-48221.813	-58085.102	-191094.77	-44.0765	-109.65884	-10.46773	-9.9384804	10.46773	9.9384804	1.89739	-0.72428	7.429172	17.814964	194.19321	292.99442	194.19321	292.99442	1	1	1	1	0	0	0	0	1	2	0	6	8	15	2	2	3	4	4	10	0	7	14	25.342234	1.75	1.6894822	1	7	0	0	1	4	5	0	2	0	1	2	0	0	0	2.5914834	2.4522195	-2.1379642	-2.1363075	-0.31579185	-0.64855653	0.40320349	0.67737442	2.0384004	2.1923816	-2.6329503	-2.115344	-0.17610484	-0.52190381	0.56216198	0.78134865	1.6682646	2.2570982	-1.8067821	-1.8477132	-0.19246057	-0.46572989	0.47269744	0.83215553	2.3447669	2.4719689	4.010828	7.6270351	0	1	0	0.1	0	6	7	15	1	1	3	10	2	1	0	1	0	0.1	6	8	0	0	3.5773504	7.5604777	2.0629489	5.0428276	0.5	3.809401	0.57735026	4.5604777	1.7320508	4.7152143	0.78147441	2.6940634	0	2.0773504	0	2.9831634	0	0	0	0	1.0944146	1.1449479	0.87231392	0.84333068	2	5	-71.78447	9.7888842	0.69801503	5.6225281	-86.894409	-13.546141	-87.019417	-5.9350109	-9.47E-15	0.000302362	0	0	1.51E+11	1.16E+12	0.10367411	-2.1986952	1.51E+11	1.16E+12	-15.259111	-9.9654894	2.2395146	3.0358975	4.2857537	13.035922	12.297415	7.0651665	-0.12500209	7.6111298	-0.80921364	-0.73418385	-0.32096618	-0.45513391	0.09475667	0.098670796	1.4200815	1.9634243	-1.3836591	-0.85425341	-0.28694099	-0.30614787	0.28531954	0.22882183	1.2404913	2.0450544	-0.43550014	-0.40479973	-0.17033789	-0.22427261	0.14837369	0.21918669	1.6667864	2.2342744	0	4.38E-08	3.5165505	2.5859711	8.6262703	4.9909692	0	2.0728431	-1.9121016	1.258094	-1.9121016	1.5438982	1.014544	-1.7199037	0	0	1.2915162	4.3627906	1.4717567	3.4875305	0	-0.99850035	14	4.1766448	14	14	1	1.0113137	0	3.8765707	4	8.1000004	1.3333334	3.4082839	0	1.9911112	2.0793173	5.4760385	0.48500621	2.1897676	0	1.2263077	0.25212047	1.1991251	3	2	4	1	0	0	-1.525	1.734	0.18369	-1.64926	3.9290001	3.7041655	-21254.354	-48182.938	-58301.098	-190225.47	-39.593849	-110.5838	-10.52407	-9.8157701	10.52407	9.8157701	1.9975899	-0.76341999	1.3212218	3.5022712	0	0.45691699	0.35098252	0.54308301	0.64901757	0	6	0	1	0	1	0	0	0.95232701	0.98304206	-0.95232701	-0.98304206	0.32661778	0.29909348	0.36982423	0.33306968	0	0	0	19.270084	0	9.0208454	34.476051	0	0	10.324173	0	14.708499	17.440542	0	0	24.509808	0	24.509808	0	0	0	13.566921	11.908636	0	13.566921	13.302238	7.7675405	0.43759245	0.5701943	0.34104085	0.60671842	0.34104085	0.24518032	0.56240755	0.4298057	0.65895915	0.39328158	0.2213667	0.18462536	34.476051	77.310547	26.86916	82.262711	26.86916	33.243095	44.309704	58.275768	51.916595	53.323601	17.440542	25.032671	0.5	0.40000001	1	0.66666669	4.0690012	3.5102615	-18418.488	-44598.461	-54687.426	-184929.5	-40.958118	-106.93041	-9.6176004	-10.14955	9.6176004	10.14955	1.06136	-0.79751003	92.545364	639.79236	42.285549	224.55592	50.259815	415.23648	92.545364	639.79236	42.285713	248.80649	50.259651	388.52008	0	2.4658139	78.785751	135.58632	78.785751	135.58632	1	3	0	0	1.241364	2.1368809	0	1	0.5	0.69999999	-0.97619998	1.5239	65.794373	0	4.8299561	7.7454643	0	9.1210184	0	25.385227	0	27.047791	0	0	0	0	0	70.572739	0	0	23.862217	14.960114	1.37708	3.3359301	23.862217	23.862217	0	14.960114	0	34.506245	0	3.185575	65.794373	0	0	70.572739	4.8299561	7.7454643	0	0	1.3233166	2.0368905	0.88300943	1.3882616	0	0.000426387	69.110001	37.299999	0.95443398	0.72192812	2.5849626	4.321928	1	2.1508632	3.5032582	6.3392239	78.785751	135.58632	68.846771	166.14241	54.875	122.375	80.598656	145.16074	13.566921	0	35.484978	0	0	86.372002	17.440542	14.708499	49.051899	27.133842	1.0510889	5.1482549	0.058080036	0.18801424	3.6260037	3.005841	3.24737	2.3081424	2.1177037	1.4474674	1.2700765	0.71343935	0.74530107	0.24446034	0.42319623	0.061988842	0.15753783	0.00883751	0.022293493	0	160	364.125	88.375	197.875	61.625	147.5	52.75	127.75	44.25	110.625	35.75	87.5	24.875	43.875	10.125	21.75	6.0827627	0.5	6.1032777	6.5192022	0.5	6.5383482	0.5	1.118034	6.0207973	0.70710677	6.041523	0.5	-1.8038125	-2.025424	-1.7959676	-2.0213542	-1.7723337	-2.0208437	-6.5502734	-5.3025527	-6.4567666	-5.250453	-6.4242721	-5.1961884	1.1152741	1.1511935	103.375	192.75	116.875	256.875	86.375	178.25	47.375	66	26.125	19.5	14.5	4.625	5.375	0.75	1.25	0	0.75253552	0.13559322	0.42654029	0.036203522	0.71603978	1.5293995	0.68768656	1.4493333	0.69228089	1.6374543	0.70393401	1.9597934	0.66050524	2.1422534	0.64162123	2.0369756	0.59400856	0.94104624	0.58319503	0.77318722	0.029620131	0.54732639	0.13055034	1.6216826	0.27649602	2.2356074	0.41941118	2.8066139	0.36079371	3.5671251	0.35951421	4.6777091	0.73241502	5.0500412	1.5174339	0	1.0341116	1.2318112	167.77686	261.80963	173.5	322.5	570.75	662.25	394.125	380.875	217.75	194.125	97.875	69.625	46.375	20	22.5	4.625	7.5	0.75	1.375	0	467.375	469.5	277.25	124	131.375	15.875	50.5	3.625	20.25	0.5	8	0	2.125	0.125	60.056	140.11299	9	114	0	12	12	46
Urea	3-fluorobenzoic acid	No	OP	O=C(N)N	Fc1cc(C(=O)O)ccc1	4.1339998	2.7588096	-21170.973	-48224.105	-58085.102	-187610.88	-44.0765	-111.95262	-10.46773	-9.9506302	10.46773	9.9506302	1.89739	-0.75435001	7.429172	17.814964	194.19321	296.91403	194.19321	296.91403	1	1	1	1	0	0	0	0	1	2	0	6	8	15	2	2	3	4	4	10	0	7	14	25.342234	1.75	1.6894822	1	7	0	0	1	4	5	0	2	0	1	2	0	0	0	2.5914834	2.3725212	-2.1379642	-2.1381588	-0.31579185	-0.65131921	0.40320349	0.67745996	2.0384004	2.1840715	-2.6329503	-2.1111095	-0.17610484	-0.52545899	0.56216198	0.79445976	1.6682646	2.2575018	-1.8067821	-1.8475949	-0.19246057	-0.4656294	0.47269744	0.83216125	2.3447669	2.4722297	4.010828	7.6270351	0	1	0	0.1	0	6	7	15	1	1	3	10	2	1	0	1	0	0.1	6	8	0	0	3.5773504	7.5604777	2.0629489	5.0428276	0.5	3.809401	0.57735026	4.5604777	1.7320508	4.6983771	0.78147441	2.6880803	0	2.0713673	0	2.9663265	0	0	0	0	1.0944146	1.1472917	0.87231392	0.84333068	2	5	-71.78447	7.71557	0.69801503	5.5147858	-86.894409	-14.059291	-87.019417	-8.6335773	-9.47E-15	0.000625788	0	0	1.51E+11	7.35E+09	0.10367411	-2.6109505	1.51E+11	7.35E+09	-15.259111	-8.1731081	2.2395146	2.8957577	4.2857537	10.782965	12.297415	7.9379778	-0.12500209	5.4257135	-0.80921364	-0.72163403	-0.32096618	-0.46268457	0.09475667	0.10673767	1.4200815	1.9602948	-1.3836591	-0.85412097	-0.28694099	-0.30538699	0.28531954	0.24338162	1.2404913	2.0452645	-0.43550014	-0.40541816	-0.17033789	-0.22428694	0.14837369	0.21918418	1.6667864	2.2343802	0	1.13E-07	3.5165505	2.6463332	8.6262703	5.2190413	0	2.3515117	-1.9121016	1.1821883	-1.9121016	1.4543204	1.014544	-1.6537409	0	0	1.2915162	4.3519249	1.4717567	3.4860716	0	-0.99716264	14	4.4541459	14	14	1	1.0196649	0	3.4964387	4	8.1000004	1.3333334	3.4082839	0	2.2857144	2.0793173	5.4760385	0.48500621	2.1897676	0	1.4077512	0.25212047	1.1991251	3	2	4	1	0	0	-1.525	1.773	0.18369	-1.64926	3.9290001	2.5570166	-21254.354	-48185.258	-58301.098	-186910.69	-39.593849	-112.90647	-10.52407	-9.8275404	10.52407	9.8275404	1.9975899	-0.65065002	1.3212218	3.4985328	0	0.45691699	0.25354403	0.54308301	0.74645615	0	6	0	1	0	1	0	0	0.95232701	0.93940121	-0.95232701	-0.93940121	0.32661778	0.31011641	0.36982423	0.34861428	0	2.2085397	0	17.061544	0	9.0208454	34.476051	0	0	10.324173	0	14.708499	17.440542	0	0	36.764713	0	12.254904	0	0	0	13.566921	11.908636	0	13.566921	13.302238	7.7675405	0.43759245	0.5701943	0.34104085	0.60671842	0.34104085	0.24518032	0.56240755	0.4298057	0.65895915	0.39328158	0.2213667	0.18462536	34.476051	77.310547	26.86916	82.262711	26.86916	33.243095	44.309704	58.275768	51.916595	53.323601	17.440542	25.032671	0.5	0.40000001	1	0.66666669	4.0690012	2.734513	-18418.488	-44600.344	-54687.426	-181687.03	-40.958118	-108.81251	-9.6176004	-10.16468	9.6176004	10.16468	1.06136	-0.82251	92.545364	743.23785	42.285549	188.4435	50.259815	554.79443	92.545364	743.23779	42.285713	343.15234	50.259651	398.17014	0	1.9153807	78.785751	135.58632	78.785751	135.58632	1	3	0	0	1.241364	2.3031631	0	1	0.5	0	-0.97619998	1.5239	65.794373	0	4.8299561	7.7454643	0	9.1210184	0	25.385227	0	27.047791	0	0	0	0	0	70.572739	0	0	23.862217	14.960114	1.37708	3.3359301	23.862217	23.862217	0	14.960114	0	34.506245	0	3.185575	65.794373	0	0	70.572739	4.8299561	7.7454643	0	0	1.3233166	2.0484056	0.88300943	1.3794743	0	0.000688231	69.110001	37.299999	0.95443398	0.72192812	2.5849626	4.321928	1	2.2245147	3.5032582	6.3255587	78.785751	135.58632	68.846771	166.14241	54.875	122.125	80.598656	146.39922	13.566921	0	35.484978	0	0	86.372002	17.440542	14.708499	49.051899	27.133842	1.0510889	4.8538713	0.058080036	0.17197098	3.6260037	3.0586987	3.24737	2.540555	2.1177037	1.7358768	1.2700765	0.68097872	0.74530107	0.22886795	0.42319623	0.065369934	0.15753783	0.000932172	0.022293493	0	160	337.125	88.375	185	61.625	133.125	52.75	111.875	44.25	92	35.75	73.5	24.875	41.125	10.125	23.625	6.0827627	0.5	6.1032777	6.5	0.5	6.5192022	0.5	0.5	6.0207973	1	6.041523	1.118034	-1.8038125	-2.0117712	-1.7959676	-2.0055261	-1.7723337	-2.0019245	-6.5502734	-5.2233052	-6.4567666	-4.9830217	-6.4242721	-4.9325185	1.1152741	1.1562792	103.375	221.625	116.875	309.375	86.375	207.75	47.375	63.625	26.125	17.75	14.5	5.125	5.375	0.125	1.25	0	0.75253552	0.14178404	0.42654029	0.046927374	0.71603978	1.2022094	0.68768656	1.1247599	0.69228089	1.3050123	0.70393401	1.5460664	0.66050524	1.6596867	0.64162123	1.5717483	0.59400856	0.84843987	0.58319503	0.82332677	0.029620131	0.56060904	0.13055034	1.1239061	0.27649602	1.5259557	0.41941118	2.6362422	0.36079371	4.0091686	0.35951421	4.8239865	0.73241502	5.6107435	1.5174339	0	1.0341116	1.2286075	167.77686	263.91666	173.5	324.25	570.75	693	394.125	436.25	217.75	221.625	97.875	67.625	46.375	18.875	22.5	5.25	7.5	0.125	1.375	0	467.375	471.375	277.25	126.875	131.375	13.875	50.5	4	20.25	1.125	8	0.125	2.125	0.125	60.056	140.11299	9	117	0	11	12	46
Urea	4-fluorobenzoic acid	No	OP	O=C(N)N	Fc1ccc(C(=O)O)cc1	4.1339998	1.2798125	-21170.973	-48225.148	-58085.102	-186939	-44.0765	-112.99735	-10.46773	-10.03742	10.46773	10.03742	1.89739	-0.77661997	7.429172	17.814964	194.19321	296.60992	194.19321	296.60992	1	1	1	1	0	0	0	0	1	2	0	6	8	15	2	2	3	4	4	10	0	7	14	25.342234	1.75	1.6894822	1	7	0	0	1	4	5	0	2	0	1	2	0	0	0	2.5914834	2.3101141	-2.1379642	-2.1387479	-0.31579185	-0.64731956	0.40320349	0.68122798	2.0384004	2.1815917	-2.6329503	-2.1100173	-0.17610484	-0.53844631	0.56216198	0.8084963	1.6682646	2.2576365	-1.8067821	-1.8475577	-0.19246057	-0.46555173	0.47269744	0.83218861	2.3447669	2.472306	4.010828	7.6270351	0	1	0	0.1	0	6	7	15	1	1	3	10	2	1	0	1	0	0.1	6	8	0	0	3.5773504	7.5604777	2.0629489	5.0428276	0.5	3.809401	0.57735026	4.5604777	1.7320508	4.6983771	0.78147441	2.6880803	0	2.0713673	0	2.9663265	0	0	0	0	1.0944146	1.154381	0.87231392	0.84333068	2	6	-71.78447	13.501907	0.69801503	5.5992026	-86.894409	-8.1875992	-87.019417	-2.7631946	-9.47E-15	7.51E-05	0	0	1.51E+11	1.95E+10	0.10367411	-2.413111	1.51E+11	1.95E+10	-15.259111	-8.1007566	2.2395146	2.9608829	4.2857537	10.824347	12.297415	7.7049408	-0.12500209	5.4244051	-0.80921364	-0.70597446	-0.32096618	-0.44709918	0.09475667	0.11224816	1.4200815	1.959313	-1.3836591	-0.85415035	-0.28694099	-0.31214628	0.28531954	0.22895479	1.2404913	2.0453751	-0.43550014	-0.40573141	-0.17033789	-0.22442247	0.14837369	0.21901943	1.6667864	2.2344239	0	1.48E-08	3.5165505	2.6693251	8.6262703	5.285675	0	2.4476423	-1.9121016	1.151463	-1.9121016	1.4324014	1.014544	-1.6386769	0	0	1.2915162	4.3606024	1.4717567	3.4872365	0	-0.9959709	14	4.6069608	14	14	1	1.0265855	0	3.2873797	4	8.1000004	1.3333334	3.4082839	0	2.2857144	2.0793173	5.4760385	0.48500621	2.1897676	0	1.4077512	0.25212047	1.1991251	3	2	4	1	0	0	-1.525	1.7359999	0.18369	-1.64926	3.9290001	1.2538329	-21254.354	-48184.191	-58301.098	-186299.98	-39.593849	-111.83905	-10.52407	-9.9239998	10.52407	9.9239998	1.9975899	-0.90851998	1.3212218	3.4985328	0	0.45691699	0.16581666	0.54308301	0.83418334	0	6	0	1	0	1	0	0	0.95232701	0.93617487	-0.95232701	-0.93617487	0.32661778	0.31109351	0.36982423	0.34981659	0	2.2085397	0	17.061544	0	9.0208454	34.476051	0	0	10.324173	0	14.708499	17.440542	0	0	49.019615	0	0	0	0	0	13.566921	11.908636	0	13.566921	13.302238	7.7675405	0.43759245	0.5701943	0.34104085	0.60671842	0.34104085	0.24518032	0.56240755	0.4298057	0.65895915	0.39328158	0.2213667	0.18462536	34.476051	77.310547	26.86916	82.262711	26.86916	33.243095	44.309704	58.275768	51.916595	53.323601	17.440542	25.032671	0.5	0.5	1	1	4.0690012	1.2300187	-18418.488	-44600.992	-54687.426	-181037.22	-40.958118	-109.4613	-9.6176004	-10.21745	9.6176004	10.21745	1.06136	-0.82739002	92.545364	793.34906	42.285549	131.55049	50.259815	661.79858	92.545364	793.34906	42.285713	654.57642	50.259651	137.09248	0	1.6801511	78.785751	135.58632	78.785751	135.58632	1	3	0	0	1.241364	2.3795397	0	1	0.5	0.69999999	-0.97619998	1.5239	65.794373	0	4.8299561	7.7454643	0	9.1210184	0	25.385227	0	27.047791	0	0	0	0	0	70.572739	0	0	23.862217	14.960114	1.37708	3.3359301	23.862217	23.862217	0	14.960114	0	34.506245	0	3.185575	65.794373	0	0	70.572739	4.8299561	7.7454643	0	0	1.3233166	2.062712	0.88300943	1.3615068	0	0.000251138	69.110001	37.299999	0.95443398	0.72192812	2.5849626	4.321928	1	2.3442218	3.5032582	6.3056221	78.785751	135.58632	68.846771	166.14241	54.875	121.375	80.598656	146.41153	13.566921	0	35.484978	0	0	86.372002	17.440542	14.708499	49.051899	27.133842	1.0510889	4.5199099	0.058080036	0.18479002	3.6260037	3.0801761	3.24737	2.6882861	2.1177037	1.8111663	1.2700765	0.62099952	0.74530107	0.21466331	0.42319623	0.059320621	0.15753783	0.002844139	0.022293493	0	160	333.5	88.375	187.875	61.625	133.125	52.75	108	44.25	86	35.75	66.25	24.875	42.375	10.125	23.875	6.0827627	0.5	6.1032777	6.5	0.5	6.5192022	0.5	1.118034	6.0207973	0.70710677	6.041523	0.5	-1.8038125	-2.0114191	-1.7959676	-2.0016785	-1.7723337	-1.9963641	-6.5502734	-5.1852365	-6.4567666	-5.075253	-6.4242721	-5.0715823	1.1152741	1.1588001	103.375	226.875	116.875	324.625	86.375	209.125	47.375	54.625	26.125	15.875	14.5	4.375	5.375	0.375	1.25	0	0.75253552	0.12769952	0.42654029	0.041666668	0.71603978	0.1317993	0.68768656	0.10576729	0.69228089	0.16802034	0.70393401	0.12198638	0.66050524	0.1343191	0.64162123	0.21387638	0.59400856	0.53024578	0.58319503	0.9152056	0.029620131	0.52898407	0.13055034	0.60130906	0.27649602	0.93889904	0.41941118	2.8003414	0.36079371	4.4373584	0.35951421	5.1800461	0.73241502	5.7185602	1.5174339	0	1.0341116	1.2230924	167.77686	263.26709	173.5	322	570.75	701.25	394.125	453.625	217.75	223	97.875	58.375	46.375	17	22.5	4.5	7.5	0.375	1.375	0	467.375	474.375	277.25	129	131.375	13.875	50.5	3.75	20.25	1.125	8	0.125	2.125	0.125	60.056	140.11299	9	120	0	11	12	46
Urea	2-aminobenzoic acid	No	OP	O=C(N)N	O=C(O)c1c(N)cccc1	4.1339998	1.8702676	-21170.973	-42454.48	-58085.102	-185919.45	-44.0765	-72.664513	-10.46773	-8.6809797	10.46773	8.6809797	1.89739	-0.24627	7.429172	19.691551	194.19321	305.10773	194.19321	305.10773	1	1	1	1	0	0	0	0	1	2	0	6	8	17	2	3	3	5	4	10	0	6	14	28.183899	1.75	1.6578765	1	7	0	0	0	4	7	0	2	1	1	2	0	0	0	2.5914834	2.4522195	-2.1379642	-2.2257819	-0.31579185	-0.59424585	0.40320349	0.65435815	2.0384004	2.2051375	-2.6329503	-2.3451076	-0.17610484	-0.50715613	0.56216198	0.72391689	1.6682646	2.3097734	-1.8067821	-1.8886629	-0.19246057	-0.43132955	0.47269744	0.78920317	2.3447669	2.5302718	4.010828	7.950449	0	1	0	0.1	0	6	7	17	1	1	3	10	2	2	0	1	0	0.1	6	10	0	0	3.5773504	7.5604777	2.0629489	5.2422132	0.5	3.809401	0.57735026	4.5604777	1.7320508	4.7152143	0.78147441	2.7937562	0	2.0773504	0	2.9831634	0	0	0	0	1.0944146	1.0713906	0.87231392	0.77186263	2	5	-71.78447	11.882461	0.69801503	5.2541871	-86.894409	-12.142561	-87.019417	-7.1354923	-9.47E-15	7.66E-05	0	0	1.51E+11	1.76E+12	0.10367411	-1.5653607	1.51E+11	1.76E+12	-15.259111	-13.181899	2.2395146	4.1367579	4.2857537	15.999376	12.297415	9.6269312	-0.12500209	5.0070691	-0.80921364	-0.80815661	-0.32096618	-0.44099873	0.09475667	0.11981144	1.4200815	2.0233982	-1.3836591	-1.3344121	-0.28694099	-0.31003183	0.28531954	0.18864295	1.2404913	2.1306241	-0.43550014	-0.40645686	-0.17033789	-0.22021709	0.14837369	0.22727992	1.6667864	2.3249345	0	0.018886067	3.5165505	3.1770711	8.6262703	7.2799649	0	1.1760571	-1.9121016	0.36359277	-1.9121016	0.62380129	1.014544	-1.1724628	0	0	1.2915162	4.4804263	1.4717567	3.7950916	0	-0.98924792	14	5.0361872	14	14	1	1.061231	0	2.7022099	4	8.1000004	1.3333334	3.4082839	0	1.9911112	2.0793173	5.2554688	0.48500621	2.0894046	0	1.1643749	0.25212047	1.09808	3	3	4	3	0	0	-1.525	0.90899998	0.18369	-1.07516	3.9290001	1.8446927	-21254.354	-42564.742	-58301.098	-184861.63	-39.593849	-66.260918	-10.52407	-9.1402903	10.52407	9.1402903	1.9975899	-0.21468	1.3212218	3.7460229	0	0.45691699	0.35185105	0.54308301	0.68967968	0	6	0	1	0	1	0	0	0.95232701	1.1003499	-0.95232701	-1.1003499	0.32661778	0.26604795	0.36982423	0.29758841	0	6.6995511	0	19.270084	0	17.238026	34.476051	0	0	10.324173	0	14.708499	17.440542	0	0	24.509808	0	24.509808	0	0	0	13.566921	0	0	13.566921	13.302238	14.418659	0.43759245	0.63497496	0.34104085	0.53017259	0.34104085	0.19267774	0.56240755	0.36502501	0.65895915	0.46982741	0.2213667	0.17234728	34.476051	92.22728	26.86916	77.005196	26.86916	27.98558	44.309704	53.018253	51.916595	68.240334	17.440542	25.032671	0.5	0.40000001	1	0.66666669	4.0690012	1.567044	-18418.488	-38905.734	-54687.426	-180499.42	-40.958118	-67.67437	-9.6176004	-8.8607302	9.6176004	8.8607302	1.06136	-0.31031001	92.545364	637.51495	42.285549	219.74718	50.259815	430.73666	92.545364	624.54602	42.285713	270.51535	50.259651	351.68195	0	15.31763	78.785751	145.24553	78.785751	145.24553	1	3	0	0	1.241364	2.1560869	0	1	0.5	0.69999999	-0.97619998	0.96700001	65.794373	32.897186	4.8299561	7.7454643	0	0	0	25.385227	0	27.047791	0	0	0	0	0	70.572739	0	0	23.862217	2.7567475	1.37708	3.7813699	23.862217	23.862217	0	0	0	25.385227	0	3.185575	65.794373	2.7567475	0	103.46992	4.8299561	7.7454643	0	0	1.3233166	1.9412261	0.88300943	1.6122683	0	0.26677608	69.110001	63.32	0.95443398	0.72192812	2.5849626	4.321928	1	2.1508632	3.5032582	6.3392239	78.785751	145.24553	68.846771	177.67151	54.875	128	80.598656	152.8701	13.566921	0	35.484978	17.742489	0	72.142067	17.440542	14.708499	49.051899	44.876331	1.0510889	4.5642428	0.058080036	0.1270265	3.6260037	3.0349832	3.24737	2.4157138	2.1177037	1.4106352	1.2700765	0.73106235	0.74530107	0.38597935	0.42319623	0.11208623	0.15753783	0.003856244	0.022293493	0	160	381.5	88.375	213.125	61.625	156.25	52.75	133.625	44.25	114.875	35.75	93	24.875	49.5	10.125	21.625	6.0827627	0.5	6.1032777	1.8708287	0.5	1.6583124	0.5	0.5	6.0207973	0.5	6.041523	0.70710677	-1.8038125	-2.1963334	-1.7959676	-2.1713998	-1.7723337	-2.1259847	-6.5502734	-5.2711887	-6.4567666	-5.0976734	-6.4242721	-5.0094485	1.1152741	1.1555315	103.375	150	116.875	182.75	86.375	131.5	47.375	60.5	26.125	25.75	14.5	7.375	5.375	0.375	1.25	0	0.75253552	0.2032	0.42654029	0.061739944	0.71603978	1.4094908	0.68768656	1.2912601	0.69228089	1.4732922	0.70393401	1.7919354	0.66050524	2.0148771	0.64162123	1.9865204	0.59400856	1.0077485	0.58319503	0.26915452	0.029620131	0.61110789	0.13055034	1.5868884	0.27649602	2.2980375	0.41941118	2.7796276	0.36079371	3.0924757	0.35951421	3.7266517	0.73241502	4.9489498	1.5174339	0	1.0341116	1.2451557	167.77686	270.54849	173.5	336.875	570.75	713.125	394.125	425.5	217.75	210.625	97.875	82.625	46.375	31.75	22.5	8.25	7.5	0.375	1.375	0	467.375	563.125	277.25	242.75	131.375	79.125	50.5	22.125	20.25	6	8	0.875	2.125	0.125	60.056	137.138	9	114	0	12	12	46
Urea	3-aminobenzoic acid	No	OP	O=C(N)N	O=C(O)c1cc(N)ccc1	4.1339998	2.8235953	-21170.973	-42450.945	-58085.102	-182610.55	-44.0765	-69.129768	-10.46773	-8.8744297	10.46773	8.8744297	1.89739	-0.37266001	7.429172	19.691551	194.19321	307.95233	194.19321	307.95233	1	1	1	1	0	0	0	0	1	2	0	6	8	17	2	3	3	5	4	10	0	6	14	28.183899	1.75	1.6578765	1	7	0	0	0	4	7	0	2	1	1	2	0	0	0	2.5914834	2.3725212	-2.1379642	-2.2243841	-0.31579185	-0.60842574	0.40320349	0.6635344	2.0384004	2.194077	-2.6329503	-2.3323245	-0.17610484	-0.52041966	0.56216198	0.7329824	1.6682646	2.3085787	-1.8067821	-1.8851075	-0.19246057	-0.44178835	0.47269744	0.80050927	2.3447669	2.5197377	4.010828	7.950449	0	1	0	0.1	0	6	7	17	1	1	3	10	2	2	0	1	0	0.1	6	10	0	0	3.5773504	7.5604777	2.0629489	5.2422132	0.5	3.809401	0.57735026	4.5604777	1.7320508	4.6983771	0.78147441	2.7877734	0	2.0713673	0	2.9663265	0	0	0	0	1.0944146	1.0630852	0.87231392	0.77186263	2	5	-71.78447	-3.5188699	0.69801503	5.1283588	-86.894409	-25.130825	-87.019417	-19.734068	-9.47E-15	-1.07E-14	0	0	1.51E+11	3.93E+11	0.10367411	-2.1319139	1.51E+11	3.93E+11	-15.259111	-13.772816	2.2395146	3.9759228	4.2857537	13.154058	12.297415	7.1109176	-0.12500209	5.3967566	-0.80921364	-0.81248587	-0.32096618	-0.45185375	0.09475667	0.13860972	1.4200815	2.0153043	-1.3836591	-1.334286	-0.28694099	-0.35029814	0.28531954	0.19603482	1.2404913	2.1265452	-0.43550014	-0.40850979	-0.17033789	-0.2271615	0.14837369	0.23892207	1.6667864	2.3171277	0	0	3.5165505	3.269845	8.6262703	6.923811	0	1.3208628	-1.9121016	0.40784252	-1.9121016	0.67444617	1.014544	-1.1955163	0	0	1.2915162	4.4573636	1.4717567	3.7919948	0	-0.99421871	14	4.7645416	14	14	1	1.0361959	0	3.0721152	4	8.1000004	1.3333334	3.4082839	0	2.2857144	2.0793173	5.2554688	0.48500621	2.0894046	0	1.336655	0.25212047	1.09808	3	3	4	3	0	0	-1.525	0.94800001	0.18369	-1.07516	3.9290001	1.6595087	-21254.354	-42565.363	-58301.098	-181809.77	-39.593849	-66.88147	-10.52407	-9.0825996	10.52407	9.0825996	1.9975899	-0.25091001	1.3212218	3.7422845	0	0.45691699	0.25764006	0.54308301	0.74235994	0	6	0	1	0	1	0	0	0.95232701	1.0728149	-0.95232701	-1.0728149	0.32661778	0.27151474	0.36982423	0.30526143	0	8.9080906	0	17.061544	0	17.238026	34.476051	0	0	10.324173	0	14.708499	17.440542	0	0	36.764713	0	12.254904	0	0	0	13.566921	0	0	13.566921	13.302238	14.418659	0.43759245	0.63497496	0.34104085	0.53017259	0.34104085	0.19267774	0.56240755	0.36502501	0.65895915	0.46982741	0.2213667	0.17234728	34.476051	92.22728	26.86916	77.005196	26.86916	27.98558	44.309704	53.018253	51.916595	68.240334	17.440542	25.032671	0.5	0.40000001	1	0.66666669	4.0690012	2.4577556	-18418.488	-38906.242	-54687.426	-177505.06	-40.958118	-68.182098	-9.6176004	-8.90376	9.6176004	8.90376	1.06136	-0.47222999	92.545364	726.69794	42.285549	187.2265	50.259815	539.47144	92.545364	726.69794	42.285713	211.38631	50.259651	515.31165	0	0	78.785751	145.24553	78.785751	145.24553	1	3	0	0	1.241364	2.3019617	0	1	0.5	0	-0.97619998	0.96700001	65.794373	32.897186	4.8299561	7.7454643	0	0	0	25.385227	0	27.047791	0	0	0	0	0	70.572739	0	0	23.862217	2.7567475	1.37708	3.7813699	23.862217	23.862217	0	0	0	25.385227	0	3.185575	65.794373	2.7567475	0	103.46992	4.8299561	7.7454643	0	0	1.3233166	2.1958089	0.88300943	1.4683417	0	0	69.110001	63.32	0.95443398	0.72192812	2.5849626	4.321928	1	2.2245147	3.5032582	6.3255587	78.785751	145.24553	68.846771	177.67151	54.875	129	80.598656	156.02254	13.566921	0	35.484978	17.742489	0	72.142067	17.440542	14.708499	49.051899	44.876331	1.0510889	3.5392623	0.058080036	0.1304931	3.6260037	3.0948782	3.24737	2.6385663	2.1177037	1.6105855	1.2700765	0.72747195	0.74530107	0.33414441	0.42319623	0.088530593	0.15753783	0.007518175	0.022293493	0	160	387.375	88.375	222	61.625	156.75	52.75	130.75	44.25	111.5	35.75	90.375	24.875	60.875	10.125	34.5	6.0827627	0.5	6.1032777	6.5	0.5	6.5192022	0.5	1.118034	6.0207973	0.5	6.041523	1.2247449	-1.8038125	-2.1110818	-1.7959676	-2.084789	-1.7723337	-2.0673547	-6.5502734	-5.3455315	-6.4567666	-5.1439247	-6.4242721	-5.1188793	1.1152741	1.1644319	103.375	161.375	116.875	195.375	86.375	140.375	47.375	53	26.125	20.375	14.5	6	5.375	0.625	1.25	0	0.75253552	0.18181819	0.42654029	0.052581262	0.71603978	1.0307541	0.68768656	0.97279978	0.69228089	1.031307	0.70393401	1.2106674	0.66050524	1.3224846	0.64162123	1.2855564	0.59400856	0.8422876	0.58319503	0.79268152	0.029620131	0.50145614	0.13055034	1.0152763	0.27649602	1.606954	0.41941118	2.1374953	0.36079371	2.5181036	0.35951421	3.5447412	0.73241502	5.3354154	1.5174339	0	1.0341116	1.2380788	167.77686	273.71036	173.5	338.875	570.75	758.625	394.125	464.875	217.75	224.125	97.875	79.875	46.375	28.5	22.5	6.875	7.5	0.625	1.375	0	467.375	597.25	277.25	269.5	131.375	83.75	50.5	26.875	20.25	8.125	8	0.875	2.125	0.125	60.056	137.138	9	117	0	11	12	46
Urea	4-aminobenzoic acid	Yes	OP	O=C(N)N	O=C(O)c1ccc(N)cc1	4.1339998	4.0504847	-21170.973	-42452.867	-58085.102	-181920.14	-44.0765	-70.638008	-10.46773	-8.9059801	10.46773	8.9059801	1.89739	-0.25279999	7.429172	19.691551	194.19321	308.88821	194.19321	308.88821	1	1	1	1	0	0	0	0	1	2	0	6	8	17	2	3	3	5	4	10	0	6	14	28.183899	1.75	1.6578765	1	7	0	0	0	4	7	0	2	1	1	2	0	0	0	2.5914834	2.3101141	-2.1379642	-2.223964	-0.31579185	-0.62573951	0.40320349	0.67825997	2.0384004	2.1908302	-2.6329503	-2.3297117	-0.17610484	-0.52494848	0.56216198	0.75860375	1.6682646	2.308213	-1.8067821	-1.8840221	-0.19246057	-0.46451047	0.47269744	0.82201415	2.3447669	2.5166364	4.010828	7.950449	0	1	0	0.1	0	6	7	17	1	1	3	10	2	2	0	1	0	0.1	6	10	0	0	3.5773504	7.5604777	2.0629489	5.2422132	0.5	3.809401	0.57735026	4.5604777	1.7320508	4.6983771	0.78147441	2.7877734	0	2.0713673	0	2.9663265	0	0	0	0	1.0944146	1.045857	0.87231392	0.77186263	2	6	-71.78447	0.019747263	0.69801503	5.1323423	-86.894409	-21.753401	-87.019417	-16.358482	-9.47E-15	-1.91E-14	0	0	1.51E+11	2.09E+12	0.10367411	-2.5087388	1.51E+11	2.09E+12	-15.259111	-13.870193	2.2395146	3.9932096	4.2857537	12.997119	12.297415	7.2526774	-0.12500209	5.3949175	-0.80921364	-0.81289911	-0.32096618	-0.45636684	0.09475667	0.13205342	1.4200815	2.0114808	-1.3836591	-1.3342681	-0.28694099	-0.32696947	0.28531954	0.19589595	1.2404913	2.1242905	-0.43550014	-0.40779942	-0.17033789	-0.23028746	0.14837369	0.2393512	1.6667864	2.3133037	0	0	3.5165505	3.2420282	8.6262703	7.2391391	0	1.4276567	-1.9121016	0.33934745	-1.9121016	0.60905409	1.014544	-1.1538885	0	0	1.2915162	4.4764018	1.4717567	3.7945511	0	-0.98533946	14	5.172564	14	14	1	1.0794569	0	2.5173626	4	8.1000004	1.3333334	3.4082839	0	2.2857144	2.0793173	5.2554688	0.48500621	2.0894046	0	1.336655	0.25212047	1.09808	3	3	4	3	0	0	-1.525	0.91100001	0.18369	-1.07516	3.9290001	3.0173845	-21254.354	-42564.711	-58301.098	-181238.53	-39.593849	-66.230087	-10.52407	-9.1469202	10.52407	9.1469202	1.9975899	-0.47637001	1.3212218	3.7422845	1	0.45691699	0.17291833	0.54308301	0.82708168	0	6	0	1	0	1	0	0	0.95232701	1.0707543	-0.95232701	-1.0707543	0.32661778	0.27199236	0.36982423	0.30584934	0	8.9080906	0	17.061544	0	17.238026	34.476051	0	0	10.324173	0	14.708499	17.440542	0	0	49.019615	0	0	0	0	0	13.566921	0	0	13.566921	13.302238	14.418659	0.43759245	0.63497496	0.34104085	0.53017259	0.34104085	0.19267774	0.56240755	0.36502501	0.65895915	0.46982741	0.2213667	0.17234728	34.476051	92.22728	26.86916	77.005196	26.86916	27.98558	44.309704	53.018253	51.916595	68.240334	17.440542	25.032671	0.5	0.5	1	1	4.0690012	3.2461085	-18418.488	-38907.234	-54687.426	-176835.44	-40.958118	-69.177269	-9.6176004	-8.9711599	9.6176004	8.9711599	1.06136	-0.45027	92.545364	770.69543	42.285549	133.26738	50.259815	637.42804	92.545364	770.69543	42.285713	234.86349	50.259651	535.83197	0	0	78.785751	145.24553	78.785751	145.24553	1	3	0	0	1.241364	2.3706229	0	1	0.5	0.69999999	-0.97619998	0.96700001	65.794373	32.897186	4.8299561	7.7454643	0	0	0	25.385227	0	27.047791	0	0	0	0	0	70.572739	0	0	23.862217	2.7567475	1.37708	3.7813699	23.862217	23.862217	0	0	0	25.385227	0	3.185575	65.794373	2.7567475	0	103.46992	4.8299561	7.7454643	0	0	1.3233166	2.3353014	0.88300943	1.3196912	0	0	69.110001	63.32	0.95443398	0.72192812	2.5849626	4.321928	1	2.3442218	3.5032582	6.3056221	78.785751	145.24553	68.846771	177.67151	54.875	131.125	80.598656	155.002	13.566921	0	35.484978	17.742489	0	72.142067	17.440542	14.708499	49.051899	44.876331	1.0510889	2.3384914	0.058080036	0.150443	3.6260037	3.1309018	3.24737	2.8100748	2.1177037	1.6948563	1.2700765	0.69907188	0.74530107	0.2994253	0.42319623	0.047826093	0.15753783	0.005983073	0.022293493	0	160	383.625	88.375	223	61.625	158.25	52.75	128.125	44.25	103.25	35.75	85.625	24.875	60.75	10.125	36.5	6.0827627	0.5	6.1032777	6.5192022	0.5	6.5	0.5	1	6.0207973	1.118034	6.041523	0.5	-1.8038125	-2.0921612	-1.7959676	-2.0799642	-1.7723337	-2.0517123	-6.5502734	-5.3155527	-6.4567666	-5.2474322	-6.4242721	-5.1388597	1.1152741	1.1727194	103.375	165.875	116.875	216.5	86.375	146.125	47.375	46.875	26.125	17	14.5	2.25	5.375	0.625	1.25	0	0.75253552	0.16192733	0.42654029	0.027317073	0.71603978	0.69692993	0.68768656	0.73060381	0.69228089	0.748124	0.70393401	0.79286695	0.66050524	0.80904996	0.64162123	0.83284754	0.59400856	0.77597016	0.58319503	0.7875818	0.029620131	0.17122865	0.13055034	0.14983687	0.27649602	0.59652144	0.41941118	1.2198519	0.36079371	1.5963459	0.35951421	3.8181264	0.73241502	5.6351671	1.5174339	0	1.0341116	1.2235585	167.77686	273.07642	173.5	334.125	570.75	771.875	394.125	490.125	217.75	226.875	97.875	73.25	46.375	25.625	22.5	3.5	7.5	0.625	1.375	0	467.375	606	277.25	273.625	131.375	80.75	50.5	26.375	20.25	8.625	8	1.25	2.125	0.125	60.056	137.138	9	120	0	11	12	46
Urea	2-methoxybenzoic acid	No	OP	O=C(N)N	O=C(O)c1c(OC)cccc1	4.1339998	3.1574333	-21170.973	-48324.402	-58085.102	-221177.33	-44.0765	-102.34621	-10.46773	-9.3670101	10.46773	9.3670101	1.89739	-0.38256001	7.429172	21.820345	194.19321	327.28217	194.19321	327.28217	1	1	1	1	0	0	0	0	1	3	0	6	8	19	2	2	3	5	4	11	0	7	14	27.955736	1.75	1.4713545	1	8	0	0	0	4	8	0	2	0	1	3	0	0	0	2.5914834	2.4881821	-2.1379642	-2.2511232	-0.31579185	-0.62891197	0.40320349	0.63345999	2.0384004	2.2366581	-2.6329503	-2.2597575	-0.17610484	-0.55017483	0.56216198	0.73633301	1.6682646	2.3484578	-1.8067821	-1.9703829	-0.19246057	-0.44316489	0.47269744	0.81056511	2.3447669	2.5265718	4.010828	11.619656	0	2	0	0.18181819	0	6	7	19	1	1	3	11	2	2	0	2	0	0.18181819	6	12	0	0	3.5773504	8.2675848	2.0629489	6.0731111	0.5	4.809401	0.57735026	5.5604777	1.7320508	5.2532187	0.78147441	3.1174536	0	2.0773504	0	2.9831634	0	0	0	0	1.0944146	1.063979	0.87231392	0.76807731	2	5	-71.78447	23.69462	0.69801503	5.4289856	-86.894409	-6.9940023	-87.019417	7.835784	-9.47E-15	3.23E-14	0	0	1.51E+11	3.05E+09	0.10367411	-4.1448755	1.51E+11	3.05E+09	-15.259111	-12.710287	2.2395146	3.426358	4.2857537	20.13913	12.297415	7.0034924	-0.12500209	14.829786	-0.80921364	-0.78573012	-0.32096618	-0.45487303	0.09475667	0.062414531	1.4200815	2.0656576	-1.3836591	-0.88776058	-0.28694099	-0.34250471	0.28531954	0.15613264	1.2404913	2.1825528	-0.43550014	-0.48360059	-0.17033789	-0.21768676	0.14837369	0.17267431	1.6667864	2.3459651	0	0.019303005	3.5165505	3.1315875	8.6262703	5.8998499	0	3.0536287	-1.9121016	1.0414505	-1.9121016	1.3450027	1.014544	-1.6396352	0	0	1.2915162	4.4173875	1.4717567	4.089179	0	-0.99641997	14	4.5554442	14	14	1	1.0240217	0	3.3578286	4	9.090909	1.3333334	4.1326532	0	2.2145329	2.0793173	6.5231295	0.48500621	2.8546913	0	1.4780163	0.25212047	1.6928656	3	3	4	1	0	0	-1.525	1.5369999	0.18369	-1.40466	3.9290001	2.7926965	-21254.354	-48481.934	-58301.098	-220130.25	-39.593849	-101.58044	-10.52407	-9.2286301	10.52407	9.2286301	1.9975899	-0.48047	1.3212218	4.0857267	0	0.45691699	0.44416329	0.54308301	0.56017053	0	6	0	1	0	2	0	0	0.95232701	1.1313336	-0.95232701	-1.1313336	0.32661778	0.25964084	0.36982423	0.30683586	0	24.997658	0	40.524761	0	0	34.476051	0	0	10.324173	0	14.708499	17.440542	0	0	24.509808	0	24.509808	0	0	0	13.566921	0	0	13.566921	13.302238	10.271297	0.43759245	0.7009362	0.34104085	0.44585112	0.34104085	0.14587718	0.56240755	0.2990638	0.65895915	0.55414891	0.2213667	0.1531866	34.476051	114.54204	26.86916	72.857834	26.86916	23.838217	44.309704	48.870888	51.916595	90.555092	17.440542	25.032671	0.5	0.40000001	1	0.66666669	4.0690012	2.856827	-18418.488	-45012.008	-54687.426	-216300.42	-40.958118	-100.15726	-9.6176004	-9.4291296	9.6176004	9.4291296	1.06136	-0.45504001	92.545364	791.20441	42.285549	350.66409	50.259815	442.25107	92.545364	789.49365	42.285713	415.52991	50.259651	373.84937	0	1.8251319	78.785751	163.41292	78.785751	163.41292	1	3	0	0	1.241364	2.2803936	0	1	0.5	0.72727275	-0.97619998	1.3934	65.794373	10.999887	4.8299561	7.7454643	0	0	0	25.385227	0	27.047791	0	35.383869	0	0	0	70.572739	0	0	23.862217	5.2434282	1.37708	3.9953301	23.862217	23.862217	0	10.999887	0	25.385227	0	8.4290028	65.794373	0	0	70.572739	4.8299561	7.7454643	0	35.383869	1.3233166	2.0663366	0.88300943	1.7645204	0	0.28708699	69.110001	46.529999	0.95443398	0.68403846	2.5849626	4.4594316	1	2.2482128	3.5032582	6.6247077	78.785751	163.41292	68.846771	198.09073	54.875	143	80.598656	167.94308	13.566921	2.503756	35.484978	0	0	109.55946	17.440542	14.708499	49.051899	29.637598	1.0510889	5.1111073	0.058080036	0.23003766	3.6260037	2.86061	3.24737	2.0033534	2.1177037	1.1049311	1.2700765	0.47816193	0.74530107	0.23604259	0.42319623	0.089371555	0.15753783	0.009937301	0.022293493	0	160	464.25	88.375	261.25	61.625	199.75	52.75	179.25	44.25	160.375	35.75	122	24.875	64.25	10.125	31.75	6.0827627	0.5	6.1032777	2	0.5	1.5	0.5	0.5	6.0207973	0.70710677	6.041523	1.118034	-1.8038125	-2.1626208	-1.7959676	-2.1466377	-1.7723337	-2.1210837	-6.5502734	-5.4193163	-6.4567666	-5.3647571	-6.4242721	-5.3303561	1.1152741	1.1698717	103.375	170.875	116.875	198.875	86.375	141.75	47.375	54.875	26.125	21.375	14.5	7.75	5.375	0.75	1.25	0	0.75253552	0.11138923	0.42654029	0.043235704	0.71603978	1.1539232	0.68768656	1.1115481	0.69228089	1.2038478	0.70393401	1.4218197	0.66050524	1.6339142	0.64162123	1.7205881	0.59400856	1.1415124	0.58319503	0.51193792	0.029620131	0.57301962	0.13055034	1.9471911	0.27649602	3.0087571	0.41941118	3.6416967	0.36079371	3.9495811	0.35951421	4.3131318	0.73241502	5.1684556	1.5174339	0	1.0341116	1.2708062	167.77686	292.4325	173.5	371.625	570.75	679.375	394.125	343.25	217.75	160.625	97.875	58.375	46.375	22.25	22.5	7.75	7.5	0.75	1.375	0	467.375	508.5	277.25	144.375	131.375	18.875	50.5	3.5	20.25	0.875	8	0	2.125	0.125	60.056	152.149	9	150	0	14	12	50
Urea	3-methoxybenzoic acid	No	OP	O=C(N)N	O=C(O)c1cc(OC)ccc1	4.1339998	2.1607454	-21170.973	-48327.379	-58085.102	-217159.03	-44.0765	-105.00012	-10.46773	-9.3951397	10.46773	9.3951397	1.89739	-0.50316	7.429172	21.820345	194.19321	332.83936	194.19321	332.83936	1	1	1	1	0	0	0	0	1	3	0	6	8	19	2	2	3	5	4	11	0	7	14	27.955736	1.75	1.4713545	1	8	0	0	0	4	8	0	2	0	1	3	0	0	0	2.5914834	2.3716021	-2.1379642	-2.2502959	-0.31579185	-0.62943429	0.40320349	0.64335066	2.0384004	2.2220354	-2.6329503	-2.2509913	-0.17610484	-0.55103028	0.56216198	0.71053165	1.6682646	2.3467748	-1.8067821	-1.9672123	-0.19246057	-0.42657	0.47269744	0.80596524	2.3447669	2.5173752	4.010828	11.619656	0	2	0	0.18181819	0	6	7	19	1	1	3	11	2	2	0	2	0	0.18181819	6	12	0	0	3.5773504	8.2675848	2.0629489	6.0731111	0.5	4.809401	0.57735026	5.5604777	1.7320508	5.236382	0.78147441	3.1114707	0	2.0713673	0	2.9663265	0	0	0	0	1.0944146	1.0630498	0.87231392	0.76807731	2	6	-71.78447	12.824686	0.69801503	5.3133817	-86.894409	-15.592318	-87.019417	-3.8112648	-9.47E-15	0.000249591	0	0	1.51E+11	5.04E+11	0.10367411	-4.885263	1.51E+11	5.04E+11	-15.259111	-9.6909275	2.2395146	3.3902967	4.2857537	16.627472	12.297415	7.932023	-0.12500209	11.781053	-0.80921364	-0.78871047	-0.32096618	-0.46836436	0.09475667	0.071942084	1.4200815	2.054704	-1.3836591	-0.88700759	-0.28694099	-0.39612186	0.28531954	0.15877338	1.2404913	2.1763473	-0.43550014	-0.48330703	-0.17033789	-0.21785948	0.14837369	0.18108861	1.6667864	2.3372076	0	0.019178271	3.5165505	3.2094586	8.6262703	5.9829812	0	3.1417384	-1.9121016	1.0063033	-1.9121016	1.2851322	1.014544	-1.5992471	0	0	1.2915162	4.400394	1.4717567	4.0868974	0	-0.99604809	14	4.5985265	14	14	1	1.0261482	0	3.2989113	4	9.090909	1.3333334	4.1326532	0	2.5	2.0793173	6.5231295	0.48500621	2.8546913	0	1.6685418	0.25212047	1.6928656	3	3	4	1	0	0	-1.525	1.576	0.18369	-1.40466	3.9290001	2.1354787	-21254.354	-48484.105	-58301.098	-215672.8	-39.593849	-103.76401	-10.52407	-9.2091799	10.52407	9.2091799	1.9975899	-0.56172001	1.3212218	4.0819883	0	0.45691699	0.31464759	0.54308301	0.68898523	0	6	0	1	0	2	0	0	0.95232701	1.0925919	-0.95232701	-1.0925919	0.32661778	0.26662898	0.36982423	0.31840932	0	27.206198	0	38.316223	0	0	34.476051	0	0	10.324173	0	14.708499	17.440542	0	0	36.764713	0	12.254904	0	0	0	13.566921	0	0	13.566921	13.302238	10.271297	0.43759245	0.7009362	0.34104085	0.44585112	0.34104085	0.14587718	0.56240755	0.2990638	0.65895915	0.55414891	0.2213667	0.1531866	34.476051	114.54204	26.86916	72.857834	26.86916	23.838217	44.309704	48.870888	51.916595	90.555092	17.440542	25.032671	0.5	0.5	1	1	4.0690012	2.1592958	-18418.488	-45015.559	-54687.426	-212287.98	-40.958118	-103.70963	-9.6176004	-9.4424	9.6176004	9.4424	1.06136	-0.53454	92.545364	893.9718	42.285549	280.77606	50.259815	614.81659	92.545364	892.35095	42.285713	292.03146	50.259651	600.23785	0	1.7024596	78.785751	163.41292	78.785751	163.41292	1	3	0	0	1.241364	2.4239707	0	1	0.5	0.090909094	-0.97619998	1.3934	65.794373	10.999887	4.8299561	7.7454643	0	0	0	25.385227	0	27.047791	0	35.383869	0	0	0	70.572739	0	0	23.862217	5.2434282	1.37708	3.9953301	23.862217	23.862217	0	10.999887	0	25.385227	0	8.4290028	65.794373	0	0	70.572739	4.8299561	7.7454643	0	35.383869	1.3233166	2.067975	0.88300943	1.7646123	0	0.28638485	69.110001	46.529999	0.95443398	0.68403846	2.5849626	4.4594316	1	2.4086046	3.5032582	6.6027679	78.785751	163.41292	68.846771	198.09073	54.875	143.125	80.598656	169.26813	13.566921	2.503756	35.484978	0	0	109.55946	17.440542	14.708499	49.051899	29.637598	1.0510889	4.6526527	0.058080036	0.24250837	3.6260037	2.9091244	3.24737	2.2161102	2.1177037	1.3343885	1.2700765	0.53487939	0.74530107	0.20117687	0.42319623	0.053149614	0.15753783	0.002084447	0.022293493	0	160	423.875	88.375	243.25	61.625	182.875	52.75	156.125	44.25	125.75	35.75	93	24.875	51.5	10.125	28.5	6.0827627	6.5192022	6.1032777	0.5	0.5	6.5	0.5	0.5	6.0207973	0.70710677	6.041523	0.86602539	-1.8038125	-2.1148362	-1.7959676	-2.1107414	-1.7723337	-2.1074567	-6.5502734	-5.2262897	-6.4567666	-5.2119718	-6.4242721	-4.9579058	1.1152741	1.1783911	103.375	196.75	116.875	261.125	86.375	170.75	47.375	56.25	26.125	17.25	14.5	4.5	5.375	0.25	1.25	0	0.75253552	0.099111415	0.42654029	0.028823059	0.71603978	0.71256977	0.68768656	0.6711812	0.69228089	0.85984683	0.70393401	0.99331605	0.66050524	1.0828745	0.64162123	0.97747338	0.59400856	0.56085849	0.58319503	0.28942308	0.029620131	0.50524002	0.13055034	1.1552228	0.27649602	1.7107339	0.41941118	2.5303166	0.36079371	3.8264737	0.35951421	5.054924	0.73241502	5.6704912	1.5174339	0	1.0341116	1.2664098	167.77686	296.80362	173.5	375.875	570.75	713	394.125	403.375	217.75	187.375	97.875	59.875	46.375	18.125	22.5	4.5	7.5	0.25	1.375	0	467.375	516.25	277.25	142.25	131.375	16.625	50.5	3.625	20.25	0.875	8	0	2.125	0.125	60.056	152.149	9	156	0	13	12	50
Urea	4-methoxybenzoic acid	No	OP	O=C(N)N	O=C(O)c1ccc(OC)cc1	4.1339998	3.5508871	-21170.973	-48328.68	-58085.102	-215069.89	-44.0765	-106.62489	-10.46773	-9.4773397	10.46773	9.4773397	1.89739	-0.40463999	7.429172	21.820345	194.19321	333.41901	194.19321	333.41901	1	1	1	1	0	0	0	0	1	3	0	6	8	19	2	2	3	5	4	11	0	7	14	27.955736	1.75	1.4713545	1	8	0	0	0	4	8	0	2	0	1	3	0	0	0	2.5914834	2.2813592	-2.1379642	-2.2500479	-0.31579185	-0.63945007	0.40320349	0.65272903	2.0384004	2.2176831	-2.6329503	-2.2489605	-0.17610484	-0.53807992	0.56216198	0.69683492	1.6682646	2.3462913	-1.8067821	-1.9663763	-0.19246057	-0.41864678	0.47269744	0.80024457	2.3447669	2.5146284	4.010828	11.619656	0	2	0	0.18181819	0	6	7	19	1	1	3	11	2	2	0	2	0	0.18181819	6	12	0	0	3.5773504	8.2675848	2.0629489	6.0731111	0.5	4.809401	0.57735026	5.5604777	1.7320508	5.236382	0.78147441	3.1114707	0	2.0713673	0	2.9663265	0	0	0	0	1.0944146	1.0584278	0.87231392	0.76807731	2	7	-71.78447	16.575975	0.69801503	5.4562054	-86.894409	-11.712344	-87.019417	0.070090547	-9.47E-15	0.000192666	0	0	1.51E+11	1.32E+09	0.10367411	-6.1862235	1.51E+11	1.32E+09	-15.259111	-9.4307775	2.2395146	3.3286722	4.2857537	16.637571	12.297415	7.7208147	-0.12500209	11.782434	-0.80921364	-0.78913039	-0.32096618	-0.45096987	0.09475667	0.083411135	1.4200815	2.0495265	-1.3836591	-0.88680965	-0.28694099	-0.34336516	0.28531954	0.16445385	1.2404913	2.1731272	-0.43550014	-0.48339725	-0.17033789	-0.21605732	0.14837369	0.19305076	1.6667864	2.3327622	0	0.012564219	3.5165505	3.2090039	8.6262703	6.0659175	0	3.267777	-1.9121016	0.97750384	-1.9121016	1.2700218	1.014544	-1.586045	0	0	1.2915162	4.4141722	1.4717567	4.0887475	0	-0.99350101	14	4.8156781	14	14	1	1.0399863	0	3.0023496	4	9.090909	1.3333334	4.1326532	0	2.5	2.0793173	6.5231295	0.48500621	2.8546913	0	1.6685418	0.25212047	1.6928656	3	3	4	1	0	0	-1.525	1.539	0.18369	-1.40466	3.9290001	3.3272574	-21254.354	-48485.883	-58301.098	-213863.75	-39.593849	-105.30401	-10.52407	-9.2849903	10.52407	9.2849903	1.9975899	-0.49022999	1.3212218	4.0819883	0	0.45691699	0.14800239	0.54308301	0.85513669	0	6	0	1	0	2	0	0	0.95232701	1.0896252	-0.95232701	-1.0896252	0.32661778	0.26728249	0.36982423	0.31929502	0	27.206198	0	38.316223	0	0	34.476051	0	0	10.324173	0	14.708499	17.440542	0	0	49.019615	0	0	0	0	0	13.566921	0	0	13.566921	13.302238	10.271297	0.43759245	0.7009362	0.34104085	0.44585112	0.34104085	0.14587718	0.56240755	0.2990638	0.65895915	0.55414891	0.2213667	0.1531866	34.476051	114.54204	26.86916	72.857834	26.86916	23.838217	44.309704	48.870888	51.916595	90.555092	17.440542	25.032671	0.5	0.42857143	1	0.75	4.0690012	3.3044326	-18418.488	-45016.66	-54687.426	-210358.31	-40.958118	-104.63957	-9.6176004	-9.5180998	9.6176004	9.5180998	1.06136	-0.45664001	92.545364	1021.3279	42.285549	150.92209	50.259815	872.00629	92.545364	1019.7274	42.285713	251.43427	50.259651	768.27417	0	1.6194813	78.785751	163.41292	78.785751	163.41292	1	4	0	0	1.241364	2.5908844	0	1	0.5	0.72727275	-0.97619998	1.3934	65.794373	10.999887	4.8299561	7.7454643	0	0	0	25.385227	0	27.047791	0	35.383869	0	0	0	70.572739	0	0	23.862217	5.2434282	1.37708	3.9953301	23.862217	23.862217	0	10.999887	0	25.385227	0	8.4290028	65.794373	0	0	70.572739	4.8299561	7.7454643	0	35.383869	1.3233166	2.554352	0.88300943	1.3203362	0	0.28631788	69.110001	46.529999	0.95443398	0.68403846	2.5849626	4.4594316	1	2.5410447	3.5032582	6.5738969	78.785751	163.41292	68.846771	198.09073	54.875	143.75	80.598656	168.82259	13.566921	2.503756	35.484978	0	0	109.55946	17.440542	14.708499	49.051899	29.637598	1.0510889	5.2732921	0.058080036	0.23011217	3.6260037	2.9489603	3.24737	2.304764	2.1177037	1.3859372	1.2700765	0.54140872	0.74530107	0.19918504	0.42319623	0.055058561	0.15753783	0.002110697	0.022293493	0	160	426.75	88.375	246.25	61.625	185.25	52.75	157.5	44.25	131	35.75	95	24.875	59.75	10.125	34.375	6.0827627	6.5	6.1032777	0.5	0.5	6.5192022	0.5	0.5	6.0207973	1.118034	6.041523	1.2247449	-1.8038125	-2.1016572	-1.7959676	-2.0780852	-1.7723337	-2.0722976	-6.5502734	-5.3577099	-6.4567666	-5.27703	-6.4242721	-4.9581866	1.1152741	1.1770983	103.375	212.125	116.875	273.875	86.375	179.5	47.375	55.375	26.125	16.875	14.5	4.875	5.375	0.25	1.25	0	0.75253552	0.096491225	0.42654029	0.031746034	0.71603978	0.92673951	0.68768656	0.93176979	0.69228089	1.1992441	0.70393401	1.4596764	0.66050524	1.7185616	0.64162123	1.2064549	0.59400856	0.53066885	0.58319503	0.41722259	0.029620131	0.61663437	0.13055034	1.4657971	0.27649602	2.1147196	0.41941118	3.1490932	0.36079371	4.119379	0.35951421	5.5440536	0.73241502	5.786396	1.5174339	0	1.0341116	1.265407	167.77686	295.35953	173.5	373.75	570.75	733	394.125	425.375	217.75	194.5	97.875	59.5	46.375	17.875	22.5	5	7.5	0.25	1.375	0	467.375	520.875	277.25	151.5	131.375	15	50.5	4.125	20.25	1	8	0.125	2.125	0.125	60.056	152.149	9	162	0	13	12	50
Urea	2-methylbenzoic acid	Yes	OP	O=C(N)N	O=C(O)c1c(C)cccc1	4.1339998	2.0754995	-21170.973	-40947.34	-58085.102	-183842.44	-44.0765	-74.286819	-10.46773	-9.7182503	10.46773	9.7182503	1.89739	-0.42807001	7.429172	21.018345	194.19321	310.29349	194.19321	310.29349	1	1	1	1	0	0	0	0	1	2	0	6	8	18	2	2	3	4	4	10	0	7	14	25.058651	1.75	1.3921472	1	8	0	0	0	4	8	0	2	0	1	2	0	0	0	2.5914834	2.4522195	-2.1379642	-2.2797725	-0.31579185	-0.56033242	0.40320349	0.61995232	2.0384004	2.2670164	-2.6329503	-2.1894598	-0.17610484	-0.46596941	0.56216198	0.70075631	1.6682646	2.3782842	-1.8067821	-1.9935818	-0.19246057	-0.41206786	0.47269744	0.75466013	2.3447669	2.5643148	4.010828	9.7036562	0	1	0	0.1	0	6	7	18	1	1	3	10	2	2	0	1	0	0.1	6	11	0	0	3.5773504	7.5604777	2.0629489	5.6648631	0.5	4.809401	0.57735026	5.5604777	1.7320508	4.7152143	0.78147441	3.0050812	0	2.5773504	0	3.5605135	0	0	0	0	1.0944146	1.0085185	0.87231392	0.72640705	2	5	-71.78447	19.987438	0.69801503	4.0141187	-86.894409	-7.3988876	-87.019417	6.5214858	-9.47E-15	2.79E-05	0	0	1.51E+11	3.45E+11	0.10367411	-2.6635847	1.51E+11	3.45E+11	-15.259111	-8.4712286	2.2395146	3.1056345	4.2857537	16.3368	12.297415	6.3461704	-0.12500209	13.920373	-0.80921364	-0.75107515	-0.32096618	-0.3916522	0.09475667	0.089873739	1.4200815	2.0788174	-1.3836591	-0.85420024	-0.28694099	-0.27715388	0.28531954	0.16344237	1.2404913	2.1849043	-0.43550014	-0.47890645	-0.17033789	-0.20201433	0.14837369	0.19390401	1.6667864	2.3655367	0	0.024352735	3.5165505	2.2959795	8.6262703	4.9241247	0	2.0987177	-1.9121016	1.5691592	-1.9121016	1.8346711	1.014544	-1.8587286	0	0	1.2915162	4.2130008	1.4717567	3.881639	0	-0.99526489	14	4.6773944	14	14	1	1.0305265	0	3.191117	4	8.1000004	1.3333334	3.4082839	0	1.9911112	2.0793173	5.5951948	0.48500621	2.2441437	0	1.2599444	0.25212047	1.2556422	3	2	4	1	0	0	-1.525	1.8789999	0.18369	-1.8282	3.9290001	2.0656672	-21254.354	-41061.328	-58301.098	-182549.69	-39.593849	-70.775902	-10.52407	-9.61905	10.52407	9.61905	1.9975899	-0.42188999	1.3212218	3.9064074	0	0.45691699	0.34902626	0.54308301	0.65637058	0	6	0	1	0	1	0	0	0.95232701	0.8926658	-0.95232701	-0.8926658	0.32661778	0.32653949	0.36982423	0.36685961	0	15.004698	0	17.061544	0	0	34.476051	0	0	10.324173	0	14.708499	17.440542	0	0	33.211121	0	36.764713	0	0	0	13.566921	0	0	13.566921	13.302238	7.7675405	0.43759245	0.68757242	0.34104085	0.6152603	0.34104085	0.14375429	0.56240755	0.31242761	0.65895915	0.3847397	0.2213667	0.16867331	34.476051	102.04208	26.86916	91.310295	26.86916	21.334461	44.309704	46.367134	51.916595	57.098915	17.440542	25.032671	0.5	0.40000001	1	0.66666669	4.0690012	1.8891366	-18418.488	-38253.258	-54687.426	-179469.69	-40.958118	-73.368767	-9.6176004	-9.7938099	9.6176004	9.7938099	1.06136	-0.37024	92.545364	639.83118	42.285549	222.7169	50.259815	418.83618	92.545364	638.10931	42.285713	279.03186	50.259651	359.04367	0	1.7556747	78.785751	148.40921	78.785751	148.40921	1	3	0	0	1.241364	2.1678233	0	1	0.5	0	-0.97619998	1.69322	65.794373	0	4.8299561	7.7454643	0	0	0	25.385227	0	30.233366	0	0	0	0	0	70.572739	0	0	23.862217	33.326015	1.37708	3.8138299	23.862217	23.862217	0	0	0	25.385227	0	6.37115	65.794373	0	0	70.572739	4.8299561	7.7454643	0	33.326015	1.3233166	1.8932508	0.88300943	1.6978197	0	0.29544866	69.110001	37.299999	0.95443398	0.72192812	2.5849626	4.321928	1	2.1508632	3.5032582	6.3392239	78.785751	148.40921	68.846771	187.42935	54.875	135	80.598656	157.06467	13.566921	0	35.484978	0	0	97.059509	17.440542	14.708499	49.051899	27.133842	1.0510889	5.5805168	0.058080036	0.35614181	3.6260037	2.9065828	3.24737	2.1691134	2.1177037	1.0694467	1.2700765	0.3900691	0.74530107	0.15779102	0.42319623	0.047549129	0.15753783	0.004625205	0.022293493	0	160	435.875	88.375	246	61.625	183.125	52.75	158.75	44.25	128.25	35.75	100.75	24.875	51.875	10.125	24.625	6.0827627	6.5954528	6.1032777	1.118034	0.5	6.5	0.5	0.5	6.0207973	0.70710677	6.041523	0.5	-1.8038125	-2.0997777	-1.7959676	-2.0973504	-1.7723337	-2.0967	-6.5502734	-5.3786516	-6.4567666	-5.3726673	-6.4242721	-5.1760702	1.1152741	1.1370149	103.375	156.375	116.875	206.625	86.375	118.625	47.375	37.875	26.125	13.375	14.5	4.125	5.375	0.5	1.25	0	0.75253552	0.079180889	0.42654029	0.026771653	0.71603978	1.176206	0.68768656	1.0688057	0.69228089	1.1692849	0.70393401	1.4372983	0.66050524	1.7653873	0.64162123	1.8103273	0.59400856	0.85320377	0.58319503	0.083212785	0.029620131	0.55269569	0.13055034	1.9401083	0.27649602	3.12429	0.41941118	4.0044117	0.36079371	4.4140959	0.35951421	5.0327959	0.73241502	4.9722948	1.5174339	0	1.0341116	1.2842474	167.77686	274.18784	173.5	352.125	570.75	636.875	394.125	327.375	217.75	135.25	97.875	41.625	46.375	14.5	22.5	4.25	7.5	0.5	1.375	0	467.375	480.5	277.25	120.75	131.375	16.625	50.5	3.75	20.25	1.125	8	0.125	2.125	0.125	60.056	136.14999	9	114	0	12	12	46
Urea	3-methylbenzoic acid	No	OP	O=C(N)N	O=C(O)c1cc(C)ccc1	4.1339998	2.3457303	-21170.973	-40948.426	-58085.102	-180549.94	-44.0765	-75.372688	-10.46773	-9.7344103	10.46773	9.7344103	1.89739	-0.41685	7.429172	21.018345	194.19321	317.61407	194.19321	317.61407	1	1	1	1	0	0	0	0	1	2	0	6	8	18	2	2	3	4	4	10	0	7	14	25.058651	1.75	1.3921472	1	8	0	0	0	4	8	0	2	0	1	2	0	0	0	2.5914834	2.3725212	-2.1379642	-2.2788603	-0.31579185	-0.58781713	0.40320349	0.63755804	2.0384004	2.2490211	-2.6329503	-2.1679499	-0.17610484	-0.49177468	0.56216198	0.69904935	1.6682646	2.3768134	-1.8067821	-1.9890242	-0.19246057	-0.41819134	0.47269744	0.77312249	2.3447669	2.5513504	4.010828	9.7036562	0	1	0	0.1	0	6	7	18	1	1	3	10	2	2	0	1	0	0.1	6	11	0	0	3.5773504	7.5604777	2.0629489	5.6648631	0.5	4.809401	0.57735026	5.5604777	1.7320508	4.6983771	0.78147441	2.9990981	0	2.5713673	0	3.5436769	0	0	0	0	1.0944146	0.9928897	0.87231392	0.72640705	2	5	-71.78447	7.792253	0.69801503	3.9879444	-86.894409	-11.523096	-87.019417	-5.6796594	-9.47E-15	-1.23E-14	0	0	1.51E+11	8.05E+10	0.10367411	-2.7728186	1.51E+11	8.05E+10	-15.259111	-9.4918451	2.2395146	3.0237281	4.2857537	11.097814	12.297415	6.4602399	-0.12500209	5.8434367	-0.80921364	-0.75899488	-0.32096618	-0.41007844	0.09475667	0.10367339	1.4200815	2.0669293	-1.3836591	-0.85414499	-0.28694099	-0.29831246	0.28531954	0.1732959	1.2404913	2.1786354	-0.43550014	-0.47910434	-0.17033789	-0.21368495	0.14837369	0.20724915	1.6667864	2.3551476	0	0.017204659	3.5165505	2.2947936	8.6262703	4.9187646	0	2.0916965	-1.9121016	1.5755579	-1.9121016	1.8365581	1.014544	-1.85755	0	0	1.2915162	4.2130013	1.4717567	3.881639	0	-0.99534577	14	4.6698728	14	14	1	1.03008	0	3.2013936	4	8.1000004	1.3333334	3.4082839	0	2.2857144	2.0793173	5.5951948	0.48500621	2.2441437	0	1.4463648	0.25212047	1.2556422	3	2	4	1	0	0	-1.525	1.918	0.18369	-1.8282	3.9290001	2.2537937	-21254.354	-41063.898	-58301.098	-179690.89	-39.593849	-73.346039	-10.52407	-9.6451597	10.52407	9.6451597	1.9975899	-0.52237999	1.3212218	3.902669	0	0.45691699	0.26179397	0.54308301	0.74254757	0	6	0	1	0	1	0	0	0.95232701	0.89071107	-0.95232701	-0.89071107	0.32661778	0.32697934	0.36982423	0.36767191	0	15.004698	0	17.061544	0	0	34.476051	0	0	10.324173	0	14.708499	17.440542	0	0	45.466026	0	24.509808	0	0	0	13.566921	0	0	13.566921	13.302238	7.7675405	0.43759245	0.68757242	0.34104085	0.6152603	0.34104085	0.14375429	0.56240755	0.31242761	0.65895915	0.3847397	0.2213667	0.16867331	34.476051	102.04208	26.86916	91.310295	26.86916	21.334461	44.309704	46.367134	51.916595	57.098915	17.440542	25.032671	0.5	0.40000001	1	0.66666669	4.0690012	2.2536807	-18418.488	-38255.441	-54687.426	-176494	-40.958118	-75.553513	-9.6176004	-9.8126602	9.6176004	9.8126602	1.06136	-0.49136001	92.545364	729.58112	42.285549	190.58623	50.259815	540.57526	92.545364	728.00079	42.285713	212.19759	50.259651	515.80316	0	1.5804119	78.785751	148.40921	78.785751	148.40921	1	3	0	0	1.241364	2.3148773	0	1	0.5	0	-0.97619998	1.69322	65.794373	0	4.8299561	7.7454643	0	0	0	25.385227	0	30.233366	0	0	0	0	0	70.572739	0	0	23.862217	33.326015	1.37708	3.8138299	23.862217	23.862217	0	0	0	25.385227	0	6.37115	65.794373	0	0	70.572739	4.8299561	7.7454643	0	33.326015	1.3233166	2.249748	0.88300943	1.4591824	0	0.29509166	69.110001	37.299999	0.95443398	0.72192812	2.5849626	4.321928	1	2.2245147	3.5032582	6.3255587	78.785751	148.40921	68.846771	187.42935	54.875	137.125	80.598656	160.46295	13.566921	0	35.484978	0	0	97.059509	17.440542	14.708499	49.051899	27.133842	1.0510889	5.4185605	0.058080036	0.24381192	3.6260037	2.8977411	3.24737	2.0171468	2.1177037	1.1084774	1.2700765	0.46454155	0.74530107	0.19880664	0.42319623	0.048538003	0.15753783	0.005392788	0.022293493	0	160	426.125	88.375	243.125	61.625	188.125	52.75	166.625	44.25	148	35.75	105.625	24.875	55.625	10.125	28.5	6.0827627	0.5	6.1032777	6.5	0.5	6.5192022	0.5	1.118034	6.0207973	0.5	6.041523	0.70710677	-1.8038125	-2.0585947	-1.7959676	-2.0443769	-1.7723337	-2.033746	-6.5502734	-5.2037349	-6.4567666	-5.1845617	-6.4242721	-5.1748896	1.1152741	1.1645131	103.375	179	116.875	214.125	86.375	140.375	47.375	46.75	26.125	17.25	14.5	3.875	5.375	0.625	1.25	0	0.75253552	0.095016614	0.42654029	0.023255814	0.71603978	1.2504904	0.68768656	1.1990354	0.69228089	1.3696629	0.70393401	1.6648248	0.66050524	1.8764578	0.64162123	1.6103327	0.59400856	0.91204768	0.58319503	0.55457705	0.029620131	0.66302377	0.13055034	2.1146455	0.27649602	3.0531223	0.41941118	3.6885462	0.36079371	4.0723929	0.35951421	5.2195187	0.73241502	5.391602	1.5174339	0	1.0341116	1.2614437	167.77686	284.19815	173.5	358.5	570.75	662.5	394.125	344	217.75	155.25	97.875	50.625	46.375	17.875	22.5	3.875	7.5	0.625	1.375	0	467.375	483.5	277.25	129.875	131.375	14.875	50.5	3.875	20.25	0.625	8	0	2.125	0.125	60.056	136.14999	9	117	0	11	12	46
Urea	4-methylbenzoic acid	No	OP	O=C(N)N	O=C(O)c1ccc(C)cc1	4.1339998	2.7964301	-21170.973	-40948.895	-58085.102	-179797.78	-44.0765	-75.838829	-10.46773	-9.8258801	10.46773	9.8258801	1.89739	-0.46404999	7.429172	21.018345	194.19321	320.60037	194.19321	320.60037	1	1	1	1	0	0	0	0	1	2	0	6	8	18	2	2	3	4	4	10	0	7	14	25.058651	1.75	1.3921472	1	8	0	0	0	4	8	0	2	0	1	2	0	0	0	2.5914834	2.3101141	-2.1379642	-2.27864	-0.31579185	-0.60994148	0.40320349	0.6534192	2.0384004	2.2438807	-2.6329503	-2.1616442	-0.17610484	-0.51458442	0.56216198	0.71033216	1.6682646	2.3764119	-1.8067821	-1.9878585	-0.19246057	-0.42967278	0.47269744	0.79046726	2.3447669	2.5476093	4.010828	9.7036562	0	1	0	0.1	0	6	7	18	1	1	3	10	2	2	0	1	0	0.1	6	11	0	0	3.5773504	7.5604777	2.0629489	5.6648631	0.5	4.809401	0.57735026	5.5604777	1.7320508	4.6983771	0.78147441	2.9990981	0	2.5713673	0	3.5436769	0	0	0	0	1.0944146	0.99926603	0.87231392	0.72640705	2	6	-71.78447	7.6625547	0.69801503	4.0178943	-86.894409	-11.703471	-87.019417	-5.8218293	-9.47E-15	4.68E-14	0	0	1.51E+11	1.30E+10	0.10367411	-2.8278949	1.51E+11	1.30E+10	-15.259111	-9.5515213	2.2395146	2.993613	4.2857537	11.088458	12.297415	6.4728765	-0.12500209	5.8816419	-0.80921364	-0.76092237	-0.32096618	-0.42253673	0.09475667	0.10562832	1.4200815	2.061069	-1.3836591	-0.8541218	-0.28694099	-0.30489099	0.28531954	0.17916173	1.2404913	2.1751938	-0.43550014	-0.47876453	-0.17033789	-0.22336918	0.14837369	0.21619597	1.6667864	2.349946	0	0.014920024	3.5165505	2.2947257	8.6262703	4.9204535	0	2.0932884	-1.9121016	1.5752028	-1.9121016	1.8361248	1.014544	-1.8569556	0	0	1.2915162	4.2130013	1.4717567	3.881639	0	-0.99534994	14	4.6694822	14	14	1	1.030057	0	3.2019267	4	8.1000004	1.3333334	3.4082839	0	2.2857144	2.0793173	5.5951948	0.48500621	2.2441437	0	1.4463648	0.25212047	1.2556422	3	2	4	1	0	0	-1.525	1.881	0.18369	-1.8282	3.9290001	2.3255525	-21254.354	-41064.078	-58301.098	-178928.86	-39.593849	-73.524628	-10.52407	-9.7383804	10.52407	9.7383804	1.9975899	-0.59603	1.3212218	3.902669	0	0.45691699	0.17459813	0.54308301	0.8294971	0	6	0	1	0	1	0	0	0.95232701	0.89049762	-0.95232701	-0.89049762	0.32661778	0.32704854	0.36982423	0.36776012	0	15.004698	0	17.061544	0	0	34.476051	0	0	10.324173	0	14.708499	17.440542	0	0	43.257484	0	26.718348	0	0	0	13.566921	0	0	13.566921	13.302238	7.7675405	0.43759245	0.68757242	0.34104085	0.6152603	0.34104085	0.14375429	0.56240755	0.31242761	0.65895915	0.3847397	0.2213667	0.16867331	34.476051	102.04208	26.86916	91.310295	26.86916	21.334461	44.309704	46.367134	51.916595	57.098915	17.440542	25.032671	0.5	0.5	1	1	4.0690012	2.6035209	-18418.488	-38255.641	-54687.426	-175803.05	-40.958118	-75.754318	-9.6176004	-9.8654499	9.6176004	9.8654499	1.06136	-0.52181	92.545364	773.37054	42.285549	134.75313	50.259815	640.19769	92.545364	771.79022	42.285713	252.89268	50.259651	518.8974	0	1.5804119	78.785751	148.40921	78.785751	148.40921	1	3	0	0	1.241364	2.3833344	0	1	0.5	0	-0.97619998	1.69322	65.794373	0	4.8299561	7.7454643	0	0	0	25.385227	0	30.233366	0	0	0	0	0	70.572739	0	0	23.862217	33.326015	1.37708	3.8138299	23.862217	23.862217	0	0	0	25.385227	0	6.37115	65.794373	0	0	70.572739	4.8299561	7.7454643	0	33.326015	1.3233166	2.4158368	0.88300943	1.2841228	0	0.29508856	69.110001	37.299999	0.95443398	0.72192812	2.5849626	4.321928	1	2.3442218	3.5032582	6.3056221	78.785751	148.40921	68.846771	187.42935	54.875	136.25	80.598656	159.22061	13.566921	0	35.484978	0	0	97.059509	17.440542	14.708499	49.051899	27.133842	1.0510889	5.8408322	0.058080036	0.2500667	3.6260037	2.9188821	3.24737	2.0845656	2.1177037	1.1145234	1.2700765	0.45748779	0.74530107	0.19994889	0.42319623	0.043704011	0.15753783	0.007484135	0.022293493	0	160	432.375	88.375	246.25	61.625	187.75	52.75	165.625	44.25	146.875	35.75	107.5	24.875	59.75	10.125	30.25	6.0827627	0.5	6.1032777	6.5	0.5	6.5192022	0.5	1	6.0207973	0.5	6.041523	1.118034	-1.8038125	-2.0467517	-1.7959676	-2.0392938	-1.7723337	-2.0254707	-6.5502734	-5.25459	-6.4567666	-5.2545552	-6.4242721	-5.1517811	1.1152741	1.1657606	103.375	186.75	116.875	220.75	86.375	140.5	47.375	46.625	26.125	16.875	14.5	3.25	5.375	0.875	1.25	0	0.75253552	0.095872171	0.42654029	0.020377358	0.71603978	1.2561911	0.68768656	1.2327484	0.69228089	1.5230179	0.70393401	1.818468	0.66050524	2.0462432	0.64162123	1.5046934	0.59400856	0.83231711	0.58319503	0.59155208	0.029620131	0.71614516	0.13055034	2.1535623	0.27649602	3.2272201	0.41941118	3.9904416	0.36079371	4.3184867	0.35951421	5.2282104	0.73241502	5.6099572	1.5174339	0	1.0341116	1.2577461	167.77686	283.44354	173.5	356.5	570.75	671.125	394.125	351.5	217.75	154.625	97.875	50.375	46.375	18	22.5	3.375	7.5	0.875	1.375	0	467.375	484.375	277.25	130.75	131.375	14.125	50.5	3.75	20.25	1.125	8	0.125	2.125	0.125	60.056	136.14999	9	120	0	11	12	46
Urea	2-nitrobenzamide	No	OP	O=C(N)N	O=[N+]([O-])c1c(C(=O)N)cccc1	4.1339998	6.6256027	-21170.973	-54203.668	-58085.102	-251577.67	-44.0765	-6.9549298	-10.46773	-10.74602	10.46773	10.74602	1.89739	-1.1318901	7.429172	20.926758	194.19321	322.53464	194.19321	322.53464	1	1	1	1	0	0	0	0	1	1	0	6	8	18	2	1	3	2	4	12	0	7	14	33.142502	1.75	1.8412502	1	7	0	0	0	4	6	0	2	2	1	3	0	0	0	2.5914834	2.5854459	-2.1379642	-2.1676178	-0.31579185	-0.58470666	0.40320349	0.64413494	2.0384004	2.2776952	-2.6329503	-2.4576108	-0.17610484	-0.50321871	0.56216198	0.70968896	1.6682646	2.3234222	-1.8067821	-1.8986244	-0.19246057	-0.43669635	0.47269744	0.78885633	2.3447669	2.5275078	4.010828	8.1132421	0	2	0	0.16666667	0	6	7	18	1	2	3	12	2	2	0	2	0	0.16666667	6	10	0	0	3.5773504	9.1378279	2.0629489	6.0587096	0.5	3.809401	0.57735026	4.5604777	1.7320508	5.6258979	0.78147441	3.1589048	0	2.0773504	0	2.9831634	0	0	0	0	1.0944146	1.1898729	0.87231392	0.86057937	2	5	-71.78447	14.293278	0.69801503	5.4124789	-86.894409	-16.835554	-87.019417	-5.8081474	-9.47E-15	0.000129204	0	0	1.51E+11	2.29E+09	0.10367411	-3.4751968	1.51E+11	2.29E+09	-15.259111	-17.98315	2.2395146	3.9738874	4.2857537	12.146917	12.297415	10.71493	-0.12500209	11.027407	-0.80921364	-0.8160646	-0.32096618	-0.44559866	0.09475667	0.090237387	1.4200815	2.1032467	-1.3836591	-1.3703469	-0.28694099	-0.27061343	0.28531954	0.16303998	1.2404913	2.1583867	-0.43550014	-0.49122706	-0.17033789	-0.20506467	0.14837369	0.22058716	1.6667864	2.3523178	0	0.044073656	3.5165505	4.7687407	8.6262703	7.1835566	0	2.3787475	-1.9121016	1.1213793	-1.9121016	1.1213793	1.014544	-1.890115	0	0	1.2915162	5.4585238	1.4717567	4.2686186	0	0	14	14	14	14	1	1	0	0	4	10.083333	1.3333334	4.296875	0	2.4930749	2.0793173	6.4012899	0.48500621	2.5998101	0	1.4517874	0.25212047	1.3868449	3	5	4	2	0	0	-1.525	0.78200001	0.18369	-2.4272299	3.9290001	6.4592452	-21254.354	-54342.645	-58301.098	-249873.31	-39.593849	3.5044701	-10.52407	-10.57882	10.52407	10.57882	1.9975899	-1.26643	1.3212218	4.1123996	1	0.45691699	0.49915338	0.54308301	0.57900065	0	6	0	1	0	2	0	0	0.95232701	1.308681	-0.95232701	-1.308681	0.32661778	0.21652886	0.36982423	0.27942193	0	12.254904	0	21.089579	0	2.2085397	34.476051	17.238026	0	0	0	19.649082	17.440542	0	0	12.254904	0	24.509808	0	0	0	13.566921	0	0	47.497971	13.302238	6.6511192	0.43759245	0.54823142	0.34104085	0.5565449	0.34104085	0.33148324	0.56240755	0.45176858	0.65895915	0.44345507	0.2213667	0.12028533	34.476051	89.555756	26.86916	90.913803	26.86916	54.14909	44.309704	73.798172	51.916595	72.440132	17.440542	19.649082	0.5	0.40000001	1	0.66666669	4.0690012	6.2563767	-18418.488	-48984.035	-54687.426	-243008.92	-40.958118	-19.508221	-9.6176004	-10.04003	9.6176004	10.04003	1.06136	-1.21279	92.545364	851.1109	42.285549	408.85794	50.259815	474.26108	92.545364	819.10278	42.285713	407.45297	50.259651	407.30618	0	36.351753	78.785751	163.35393	78.785751	163.35393	1	3	0	1	1.241364	2.2633994	0	1	0.5	0.083333336	-0.97619998	0.69370002	65.794373	32.897186	4.8299561	12.344399	0	0	0	50.935009	0	27.047791	0	0	0	0	0	70.572739	0	0	23.862217	2.7567475	1.37708	4.1614299	23.862217	30.947832	0	0	0	50.935009	0	3.185575	65.794373	35.653934	0	70.572739	4.8299561	5.2587838	0	0	1.3233166	1.9847109	0.88300943	1.6159436	0	0.41666481	69.110001	88.910004	0.95443398	0.65002245	2.5849626	4.5849624	1	2.2819316	3.5032582	6.8899331	78.785751	163.35393	68.846771	193.05133	54.875	139.625	80.598656	166.9099	13.566921	13.566921	35.484978	17.742489	0	76.170105	17.440542	46.880581	49.051899	31.30941	1.0510889	5.0558538	0.058080036	0.123343	3.6260037	2.9921572	3.24737	2.4681861	2.1177037	1.6658821	1.2700765	0.87965935	0.74530107	0.38592207	0.42319623	0.1280261	0.15753783	0.044424273	0.022293493	0.010351541	160	428.5	88.375	229.875	61.625	165.25	52.75	140	44.25	117.25	35.75	91.75	24.875	54	10.125	27.625	6.0827627	1.8708287	6.1032777	0.5	0.5	1.5	0.5	0.70710677	6.0207973	0.5	6.041523	0.5	-1.8038125	-2.2940843	-1.7959676	-2.2879503	-1.7723337	-2.2837274	-6.5502734	-6.5603542	-6.4567666	-6.4750438	-6.4242721	-6.4028258	1.1152741	1.168588	103.375	160.875	116.875	221.625	86.375	192.75	47.375	84.375	26.125	29.5	14.5	10.25	5.375	3.75	1.25	0.875	0.75253552	0.22163388	0.42654029	0.08392857	0.71603978	1.5142655	0.68768656	1.5502462	0.69228089	1.7583662	0.70393401	2.0697594	0.66050524	2.3855202	0.64162123	2.4948964	0.59400856	1.5629469	0.58319503	0.85627556	0.029620131	0.60167998	0.13055034	1.5141116	0.27649602	2.1461599	0.41941118	2.6936998	0.36079371	3.3766644	0.35951421	4.0972476	0.73241502	5.150949	1.5174339	4.9618278	1.0341116	1.2784475	167.77686	294.98669	173.5	377.125	570.75	801.875	394.125	509.625	217.75	278	97.875	108.25	46.375	36.625	22.5	11.75	7.5	3.75	1.375	0.875	467.375	641	277.25	288	131.375	85.25	50.5	23.875	20.25	7.125	8	1.5	2.125	0.125	60.056	166.136	9	188	0	16	12	56
Urea	3-nitrobenzamide	Yes	OP	O=C(N)N	O=[N+]([O-])c1cc(C(=O)N)ccc1	4.1339998	1.6988782	-21170.973	-54207.766	-58085.102	-243884.5	-44.0765	-11.21342	-10.46773	-10.84908	10.46773	10.84908	1.89739	-1.3331	7.429172	20.926758	194.19321	323.77954	194.19321	323.77954	1	1	1	1	0	0	0	0	1	1	0	6	8	18	2	1	3	2	4	12	0	7	14	33.142502	1.75	1.8412502	1	7	0	0	0	4	6	0	2	2	1	3	0	0	0	2.5914834	2.4419808	-2.1379642	-2.173847	-0.31579185	-0.62150639	0.40320349	0.67570043	2.0384004	2.25317	-2.6329503	-2.4579301	-0.17610484	-0.55475259	0.56216198	0.71831417	1.6682646	2.3223822	-1.8067821	-1.8940754	-0.19246057	-0.46047983	0.47269744	0.82815611	2.3447669	2.5200059	4.010828	8.1132421	0	2	0	0.16666667	0	6	7	18	1	2	3	12	2	2	0	2	0	0.16666667	6	10	0	0	3.5773504	9.1378279	2.0629489	6.0587096	0.5	3.809401	0.57735026	4.5604777	1.7320508	5.6090608	0.78147441	3.1529217	0	2.0713673	0	2.9663265	0	0	0	0	1.0944146	1.1782695	0.87231392	0.86057937	2	6	-71.78447	24.679375	0.69801503	5.3885832	-86.894409	-0.70969123	-87.019417	8.9730453	-9.47E-15	4.72E-14	0	0	1.51E+11	2.36E+12	0.10367411	-2.6661816	1.51E+11	2.36E+12	-15.259111	-14.872872	2.2395146	3.9061027	4.2857537	7.9298868	12.297415	6.411644	-0.12500209	9.6827364	-0.80921364	-0.81673664	-0.32096618	-0.45229775	0.09475667	0.10782415	1.4200815	2.0880406	-1.3836591	-1.3703321	-0.28694099	-0.30003044	0.28531954	0.17246847	1.2404913	2.1528516	-0.43550014	-0.49124217	-0.17033789	-0.21768905	0.14837369	0.22797954	1.6667864	2.3436308	0	0	3.5165505	4.8324347	8.6262703	7.4588933	0	2.7959349	-1.9121016	1.0204688	-1.9121016	1.0204688	1.014544	-1.8200525	0	0	1.2915162	5.452817	1.4717567	4.2678523	0	0	14	14	14	14	1	1	0	0	4	10.083333	1.3333334	4.296875	0	2.7777777	2.0793173	6.4012899	0.48500621	2.5998101	0	1.6175778	0.25212047	1.3868449	3	5	4	2	0	0	-1.525	0.82099998	0.18369	-2.4272299	3.9290001	4.3118911	-21254.354	-54342.438	-58301.098	-242604.73	-39.593849	3.4693201	-10.52407	-10.63514	10.52407	10.63514	1.9975899	-1.46163	1.3212218	4.1086617	1	0.45691699	0.24669982	0.54308301	0.75330019	0	6	0	1	0	2	0	0	0.95232701	1.2539902	-0.95232701	-1.2539902	0.32661778	0.21679081	0.36982423	0.2917538	0	26.718348	0	21.089579	0	0	34.476051	17.238026	0	12.949531	0	6.6995511	17.440542	0	0	12.254904	0	12.254904	0	0	0	13.566921	0	0	47.497971	13.302238	6.6511192	0.43759245	0.54823142	0.34104085	0.48152435	0.34104085	0.33148324	0.56240755	0.45176858	0.65895915	0.51847565	0.2213667	0.12028533	34.476051	89.555756	26.86916	78.658897	26.86916	54.14909	44.309704	73.798172	51.916595	84.69503	17.440542	19.649082	0.5	0.5	1	1	4.0690012	1.7068863	-18418.488	-48986.438	-54687.426	-236079.95	-40.958118	-22.33033	-9.6176004	-10.13313	9.6176004	10.13313	1.06136	-1.4018	92.545364	1092.3618	42.285549	269.48547	50.259815	822.8764	92.545364	1092.3618	42.285713	646.61633	50.259651	445.74557	0	0	78.785751	163.35393	78.785751	163.35393	1	3	0	1	1.241364	2.5641971	0	1	0.5	0.83333331	-0.97619998	0.69370002	65.794373	32.897186	4.8299561	12.344399	0	0	0	50.935009	0	27.047791	0	0	0	0	0	70.572739	0	0	23.862217	2.7567475	1.37708	4.1614299	23.862217	30.947832	0	0	0	50.935009	0	3.185575	65.794373	35.653934	0	70.572739	4.8299561	5.2587838	0	0	1.3233166	2.1412246	0.88300943	1.5986793	0	0	69.110001	88.910004	0.95443398	0.65002245	2.5849626	4.5849624	1	2.4735358	3.5032582	6.8644905	78.785751	163.35393	68.846771	193.05133	54.875	141	80.598656	166.01479	13.566921	13.566921	35.484978	17.742489	0	76.170105	17.440542	46.880581	49.051899	31.30941	1.0510889	3.694813	0.058080036	0.1511718	3.6260037	3.0448763	3.24737	2.6669593	2.1177037	1.9885854	1.2700765	0.75326246	0.74530107	0.33807263	0.42319623	0.13816914	0.15753783	0.053839933	0.022293493	0.010915558	160	475.625	88.375	274.75	61.625	193.25	52.75	153	44.25	122.875	35.75	99.375	24.875	74.375	10.125	50.125	6.0827627	0.5	6.1032777	0.5	0.5	0.70710677	0.5	0.5	6.0207973	0.70710677	6.041523	0.5	-1.8038125	-2.3575728	-1.7959676	-2.3566287	-1.7723337	-2.3411868	-6.5502734	-6.4468808	-6.4567666	-6.4282165	-6.4242721	-6.37819	1.1152741	1.1805631	103.375	194.25	116.875	262.125	86.375	204.875	47.375	71.375	26.125	27.5	14.5	10.875	5.375	4.125	1.25	0.875	0.75253552	0.17464425	0.42654029	0.080065362	0.71603978	0.57567871	0.68768656	0.5267629	0.69228089	0.5408482	0.70393401	0.61664093	0.66050524	0.73467475	0.64162123	0.62274456	0.59400856	0.22062442	0.58319503	0.32326806	0.029620131	0.50560689	0.13055034	0.78861183	0.27649602	1.1112779	0.41941118	2.2359369	0.36079371	3.1721296	0.35951421	4.4620953	0.73241502	4.9775376	1.5174339	5.9688025	1.0341116	1.2664576	167.77686	298.47034	173.5	378	570.75	851.875	394.125	552.25	217.75	288	97.875	93.125	46.375	33.75	22.5	12.25	7.5	4.125	1.375	0.875	467.375	657.625	277.25	290.125	131.375	83.125	50.5	21.75	20.25	6.25	8	1.375	2.125	0.125	60.056	166.136	9	197	0	15	12	56
Urea	4-nitrobenzamide	No	OP	O=C(N)N	O=[N+]([O-])c1ccc(C(=O)N)cc1	4.1339998	4.8000274	-21170.973	-54207.488	-58085.102	-241813.5	-44.0765	-10.93392	-10.46773	-10.79514	10.46773	10.79514	1.89739	-1.4876699	7.429172	20.926758	194.19321	324.35437	194.19321	324.35437	1	1	1	1	0	0	0	0	1	1	0	6	8	18	2	1	3	2	4	12	0	7	14	33.142502	1.75	1.8412502	1	7	0	0	0	4	6	0	2	2	1	3	0	0	0	2.5914834	2.3313606	-2.1379642	-2.1757815	-0.31579185	-0.64740723	0.40320349	0.69959992	2.0384004	2.2460606	-2.6329503	-2.4579799	-0.17610484	-0.56862271	0.56216198	0.73025155	1.6682646	2.3220718	-1.8067821	-1.8926876	-0.19246057	-0.48018011	0.47269744	0.85949534	2.3447669	2.5178497	4.010828	8.1132421	0	2	0	0.16666667	0	6	7	18	1	2	3	12	2	2	0	2	0	0.16666667	6	10	0	0	3.5773504	9.1378279	2.0629489	6.0587096	0.5	3.809401	0.57735026	4.5604777	1.7320508	5.6090608	0.78147441	3.1529217	0	2.0713673	0	2.9663265	0	0	0	0	1.0944146	1.1761841	0.87231392	0.86057937	2	7	-71.78447	30.504381	0.69801503	5.3559251	-86.894409	5.5444455	-87.019417	15.26415	-9.47E-15	9.53E-15	0	0	1.51E+11	7.41E+09	0.10367411	-2.7887733	1.51E+11	7.41E+09	-15.259111	-15.445604	2.2395146	3.9600785	4.2857537	7.9010439	12.297415	5.9242277	-0.12500209	9.7197046	-0.80921364	-0.81670791	-0.32096618	-0.4464919	0.09475667	0.11016829	1.4200815	2.0816998	-1.3836591	-1.37033	-0.28694099	-0.30069253	0.28531954	0.17799145	1.2404913	2.1499765	-0.43550014	-0.49113113	-0.17033789	-0.22696163	0.14837369	0.23406	1.6667864	2.3393211	0	0	3.5165505	4.8434176	8.6262703	7.5103564	0	2.8808727	-1.9121016	1.0043944	-1.9121016	1.0043944	1.014544	-1.8078282	0	0	1.2915162	5.4564285	1.4717567	4.2683372	0	0	14	14	14	14	1	1	0	0	4	10.083333	1.3333334	4.296875	0	2.7777777	2.0793173	6.4012899	0.48500621	2.5998101	0	1.6175778	0.25212047	1.3868449	3	5	4	2	0	0	-1.525	0.78399998	0.18369	-2.4272299	3.9290001	4.4349551	-21254.354	-54344.547	-58301.098	-240511.95	-39.593849	1.3591599	-10.52407	-10.57996	10.52407	10.57996	1.9975899	-1.35111	1.3212218	4.1086617	1	0.45691699	0.13974147	0.54308301	0.86025852	0	6	0	1	0	2	0	0	0.95232701	1.2364148	-0.95232701	-1.2364148	0.32661778	0.21931531	0.36982423	0.29590288	0	26.718348	0	21.089579	0	0	34.476051	17.238026	0	12.949531	0	6.6995511	17.440542	0	0	24.509808	0	0	0	0	0	13.566921	0	0	47.497971	13.302238	6.6511192	0.43759245	0.54823142	0.34104085	0.48152435	0.34104085	0.33148324	0.56240755	0.45176858	0.65895915	0.51847565	0.2213667	0.12028533	34.476051	89.555756	26.86916	78.658897	26.86916	54.14909	44.309704	73.798172	51.916595	84.69503	17.440542	19.649082	0.5	0.42857143	1	0.75	4.0690012	4.4665523	-18418.488	-48985.449	-54687.426	-233897.09	-40.958118	-21.339161	-9.6176004	-10.20824	9.6176004	10.20824	1.06136	-1.60325	92.545364	1222.7729	42.285549	170.87209	50.259815	1051.9009	92.545364	1222.7729	42.285713	352.40723	50.259651	870.36572	0	0	78.785751	163.35393	78.785751	163.35393	1	4	0	1	1.241364	2.7129455	0	1	0.5	0.083333336	-0.97619998	0.69370002	65.794373	32.897186	4.8299561	12.344399	0	0	0	50.935009	0	27.047791	0	0	0	0	0	70.572739	0	0	23.862217	2.7567475	1.37708	4.1614299	23.862217	30.947832	0	0	0	50.935009	0	3.185575	65.794373	35.653934	0	70.572739	4.8299561	5.2587838	0	0	1.3233166	2.401618	0.88300943	1.3493451	0	0	69.110001	88.910004	0.95443398	0.65002245	2.5849626	4.5849624	1	2.6133058	3.5032582	6.8320513	78.785751	163.35393	68.846771	193.05133	54.875	141.25	80.598656	164.69667	13.566921	13.566921	35.484978	17.742489	0	76.170105	17.440542	46.880581	49.051899	31.30941	1.0510889	3.5784836	0.058080036	0.16889441	3.6260037	3.1004405	3.24737	2.827431	2.1177037	2.2697856	1.2700765	0.70395321	0.74530107	0.27885354	0.42319623	0.09179344	0.15753783	0.040896963	0.022293493	0.007388825	160	465.875	88.375	272.5	61.625	188.875	52.75	143.25	44.25	110.375	35.75	86.625	24.875	71.375	10.125	52.5	6.0827627	0.5	6.1032777	0.5	0.5	1	0.5	0.5	6.0207973	0.5	6.041523	0.70710677	-1.8038125	-2.3218033	-1.7959676	-2.3133585	-1.7723337	-2.3071356	-6.5502734	-6.5177035	-6.4567666	-6.3663292	-6.4242721	-6.2670679	1.1152741	1.180208	103.375	196.25	116.875	284.5	86.375	231.75	47.375	61.625	26.125	22.25	14.5	7	5.375	2.875	1.25	0.75	0.75253552	0.1482462	0.42654029	0.05322862	0.71603978	0.46934873	0.68768656	0.40426195	0.69228089	0.34260961	0.70393401	0.26820734	0.66050524	0.24410039	0.64162123	0.33411768	0.59400856	0.30066925	0.58319503	0.34473112	0.029620131	0.38709337	0.13055034	0.38656434	0.27649602	0.47702849	0.41941118	1.8248966	0.36079371	3.3124638	0.35951421	5.7887697	0.73241502	6.4371548	1.5174339	6.2822728	1.0341116	1.2640395	167.77686	297.06348	173.5	375.5	570.75	879	394.125	598.375	217.75	310.875	97.875	80.875	46.375	28	22.5	7.625	7.5	2.875	1.375	0.75	467.375	682.75	277.25	313.875	131.375	79.125	50.5	19.25	20.25	5.75	8	0.625	2.125	0.125	60.056	166.136	9	206	0	15	12	56
Urea	2-hydroxybenzamide	No	OP	O=C(N)N	O=C(N)c1c(O)cccc1	4.1339998	3.8896804	-21170.973	-42444.27	-58085.102	-186099.22	-44.0765	-62.451	-10.46773	-9.2981997	10.46773	9.2981997	1.89739	-0.26249	7.429172	19.691551	194.19321	304.73099	194.19321	304.73099	1	1	1	1	0	0	0	0	1	2	0	6	8	17	2	2	3	4	4	10	0	6	14	28.183899	1.75	1.6578765	1	7	0	0	0	4	7	0	2	1	1	2	0	0	0	2.5914834	2.4522195	-2.1379642	-2.2027767	-0.31579185	-0.65055907	0.40320349	0.69603491	2.0384004	2.2059813	-2.6329503	-2.4557157	-0.17610484	-0.58408511	0.56216198	0.73457515	1.6682646	2.3302615	-1.8067821	-1.8849934	-0.19246057	-0.47917178	0.47269744	0.85186768	2.3447669	2.5167747	4.010828	7.950449	0	1	0	0.1	0	6	7	17	1	1	3	10	2	2	0	1	0	0.1	6	10	0	0	3.5773504	7.5604777	2.0629489	5.2422132	0.5	3.809401	0.57735026	4.5604777	1.7320508	4.7152143	0.78147441	2.7937562	0	2.0773504	0	2.9831634	0	0	0	0	1.0944146	1.0745387	0.87231392	0.77186263	2	5	-71.78447	2.1701744	0.69801503	3.8158994	-86.894409	-18.695351	-87.019417	-14.114732	-9.47E-15	-9.68E-08	0	0	1.51E+11	6.13E+11	0.10367411	-1.8096623	1.51E+11	6.13E+11	-15.259111	-14.03807	2.2395146	4.2734489	4.2857537	10.281421	12.297415	8.1955576	-0.12500209	4.5806184	-0.80921364	-0.81692779	-0.32096618	-0.45078516	0.09475667	0.11772886	1.4200815	2.0157318	-1.3836591	-1.3703424	-0.28694099	-0.31586617	0.28531954	0.16726157	1.2404913	2.1292465	-0.43550014	-0.43142635	-0.17033789	-0.22720179	0.14837369	0.24721609	1.6667864	2.3062906	0	0.033031844	3.5165505	2.7533557	8.6262703	8.1365528	0	1.5079808	-1.9121016	0.55775636	-1.9121016	0.54074097	1.014544	-1.0849361	0	0	1.2915162	4.4700727	1.4717567	3.7937014	0	-0.17911328	14	7.6611552	14	14	1	1.6000682	0	0.11766513	4	8.1000004	1.3333334	3.4082839	0	1.9911112	2.0793173	5.2554688	0.48500621	2.0894046	0	1.1643749	0.25212047	1.09808	3	3	4	3	0	0	-1.525	0.53899997	0.18369	-1.27505	3.9290001	3.0096235	-21254.354	-42560.477	-58301.098	-185013.75	-39.593849	-61.48032	-10.52407	-9.22682	10.52407	9.22682	1.9975899	-0.25106999	1.3212218	3.7460229	0	0.45691699	0.34968573	0.54308301	0.70147949	0	6	0	1	0	1	0	0	0.95232701	1.1908956	-0.95232701	-1.1908956	0.32661778	0.21159612	0.36982423	0.3071546	0	0	0	27.728603	0	0	34.476051	17.238026	0	10.324173	0	12.949531	17.440542	0	0	24.509808	0	24.509808	0	0	0	13.566921	0	0	13.566921	13.302238	14.418659	0.43759245	0.64708531	0.34104085	0.53017259	0.34104085	0.19267774	0.56240755	0.35291472	0.65895915	0.46982741	0.2213667	0.16023697	34.476051	93.986244	26.86916	77.005196	26.86916	27.98558	44.309704	51.259285	51.916595	68.240334	17.440542	23.273705	0.5	0.40000001	1	0.66666669	4.0690012	3.7320609	-18418.488	-38898.391	-54687.426	-181160.22	-40.958118	-60.322788	-9.6176004	-9.3098297	9.6176004	9.3098297	1.06136	-0.30709001	92.545364	631.0509	42.285549	215.16501	50.259815	431.62714	92.545364	615.30969	42.285713	245.57936	50.259651	367.08542	0	18.386112	78.785751	145.24553	78.785751	145.24553	1	3	0	0	1.241364	2.1451285	0	1	0.5	0.80000001	-0.97619998	0.49110001	65.794373	58.282413	4.8299561	5.2587838	0	0	0	0	0	27.047791	0	0	0	0	0	70.572739	0	0	23.862217	5.2434282	1.37708	3.6624701	23.862217	23.862217	0	25.385227	0	0	0	8.4290028	65.794373	32.897186	0	70.572739	4.8299561	5.2587838	0	0	1.3233166	2.0326231	0.88300943	1.4519049	0	0.36942244	69.110001	63.32	0.95443398	0.72192812	2.5849626	4.321928	1	2.1508632	3.5032582	6.3392239	78.785751	145.24553	68.846771	177.67151	54.875	127.625	80.598656	151.4581	13.566921	13.566921	35.484978	17.742489	0	73.901039	17.440542	12.949531	49.051899	44.876331	1.0510889	4.5806756	0.058080036	0.12456848	3.6260037	3.0559583	3.24737	2.4315512	2.1177037	1.4358132	1.2700765	0.78242755	0.74530107	0.39143828	0.42319623	0.14135075	0.15753783	0.045144577	0.022293493	0.010051499	160	376.75	88.375	211.125	61.625	154	52.75	135.75	44.25	117.625	35.75	95.25	24.875	53.125	10.125	23.5	6.0827627	0.5	6.1032777	0.5	0.5	0.70710677	0.5	0.5	6.0207973	0.70710677	6.041523	0.5	-1.8038125	-2.2211437	-1.7959676	-2.2143619	-1.7723337	-2.207124	-6.5502734	-6.5745268	-6.4567666	-6.5252652	-6.4242721	-6.4645014	1.1152741	1.1542665	103.375	170.375	116.875	202	86.375	137.5	47.375	64.75	26.125	27.875	14.5	9.75	5.375	3.375	1.25	0.875	0.75253552	0.22808442	0.42654029	0.080110498	0.71603978	1.462903	0.68768656	1.3723232	0.69228089	1.568203	0.70393401	1.8491687	0.66050524	2.0280559	0.64162123	1.9423763	0.59400856	1.0128306	0.58319503	0.58150959	0.029620131	0.67278636	0.13055034	1.6649978	0.27649602	2.3938844	0.41941118	2.7805481	0.36079371	3.0448198	0.35951421	3.8510437	0.73241502	5.2324581	1.5174339	5.078651	1.0341116	1.2449766	167.77686	269.58337	173.5	335.625	570.75	728.75	394.125	437.5	217.75	221.375	97.875	91	46.375	35.125	22.5	10.875	7.5	3.375	1.375	0.875	467.375	558.375	277.25	235.5	131.375	83.875	50.5	26.25	20.25	7.25	8	1.125	2.125	0.125	60.056	137.138	9	114	0	12	12	46
Urea	4-hydroxybenzamide	Yes	OP	O=C(N)N	O=C(N)c1ccc(O)cc1	4.1339998	2.4667902	-21170.973	-42442.207	-58085.102	-181896.86	-44.0765	-60.39048	-10.46773	-9.4400101	10.46773	9.4400101	1.89739	-0.2448	7.429172	19.691551	194.19321	304.56046	194.19321	304.56046	1	1	1	1	0	0	0	0	1	2	0	6	8	17	2	2	3	4	4	10	0	6	14	28.183899	1.75	1.6578765	1	7	0	0	0	4	7	0	2	1	1	2	0	0	0	2.5914834	2.3101141	-2.1379642	-2.201519	-0.31579185	-0.66262192	0.40320349	0.69965345	2.0384004	2.1946325	-2.6329503	-2.4577262	-0.17610484	-0.59936774	0.56216198	0.76334256	1.6682646	2.3288004	-1.8067821	-1.8815364	-0.19246057	-0.48963791	0.47269744	0.8535735	2.3447669	2.5106704	4.010828	7.950449	0	1	0	0.1	0	6	7	17	1	1	3	10	2	2	0	1	0	0.1	6	10	0	0	3.5773504	7.5604777	2.0629489	5.2422132	0.5	3.809401	0.57735026	4.5604777	1.7320508	4.6983771	0.78147441	2.7877734	0	2.0713673	0	2.9663265	0	0	0	0	1.0944146	1.0651495	0.87231392	0.77186263	2	6	-71.78447	1.1548611	0.69801503	3.8026736	-86.894409	-19.90638	-87.019417	-14.8869	-9.47E-15	-9.10E-15	0	0	1.51E+11	4.59E+09	0.10367411	-1.9877877	1.51E+11	4.59E+09	-15.259111	-16.98628	2.2395146	4.3589072	4.2857537	6.0690908	12.297415	7.8801799	-0.12500209	5.0194798	-0.80921364	-0.81690359	-0.32096618	-0.46728563	0.09475667	0.1303679	1.4200815	2.0074322	-1.3836591	-1.3703295	-0.28694099	-0.33330122	0.28531954	0.16353467	1.2404913	2.1231315	-0.43550014	-0.4320704	-0.17033789	-0.23780872	0.14837369	0.26457673	1.6667864	2.3000646	0	0	3.5165505	2.8099585	8.6262703	8.1847572	0	1.7553785	-1.9121016	0.51300567	-1.9121016	0.50539142	1.014544	-1.0513862	0	0	1.2915162	4.4669895	1.4717567	3.7932873	0	-0.074717127	14	8.0928545	14	14	1	1.3043088	0	0.046295639	4	8.1000004	1.3333334	3.4082839	0	2.2857144	2.0793173	5.2554688	0.48500621	2.0894046	0	1.336655	0.25212047	1.09808	3	3	4	3	0	0	-1.525	0.54100001	0.18369	-1.27505	3.9290001	2.6091383	-21254.354	-42557.301	-58301.098	-181207.13	-39.593849	-58.82032	-10.52407	-9.2710896	10.52407	9.2710896	1.9975899	-0.41249999	1.3212218	3.7422845	0	0.45691699	0.17250219	0.54308301	0.82749778	0	6	0	1	0	1	0	0	0.95232701	1.1499745	-0.95232701	-1.1499745	0.32661778	0.21696487	0.36982423	0.31814507	0	2.2085397	0	25.520063	0	0	34.476051	17.238026	0	23.273705	0	0	17.440542	0	0	49.019615	0	0	0	0	0	13.566921	0	0	13.566921	13.302238	14.418659	0.43759245	0.64708531	0.34104085	0.53017259	0.34104085	0.19267774	0.56240755	0.35291472	0.65895915	0.46982741	0.2213667	0.16023697	34.476051	93.986244	26.86916	77.005196	26.86916	27.98558	44.309704	51.259285	51.916595	68.240334	17.440542	23.273705	0.5	0.5	1	1	4.0690012	2.6525288	-18418.488	-38897.949	-54687.426	-176888.45	-40.958118	-59.891529	-9.6176004	-9.4503202	9.6176004	9.4503202	1.06136	-0.33405	92.545364	771.78412	42.285549	133.13446	50.259815	638.64972	92.545364	771.78412	42.285713	232.62904	50.259651	539.15509	0	0	78.785751	145.24553	78.785751	145.24553	1	3	0	0	1.241364	2.3722968	0	1	0.5	0.80000001	-0.97619998	0.49110001	65.794373	58.282413	4.8299561	5.2587838	0	0	0	0	0	27.047791	0	0	0	0	0	70.572739	0	0	23.862217	5.2434282	1.37708	3.6624701	23.862217	23.862217	0	25.385227	0	0	0	8.4290028	65.794373	32.897186	0	70.572739	4.8299561	5.2587838	0	0	1.3233166	2.2811782	0.88300943	1.3244445	0	0	69.110001	63.32	0.95443398	0.72192812	2.5849626	4.321928	1	2.3442218	3.5032582	6.3056221	78.785751	145.24553	68.846771	177.67151	54.875	128.75	80.598656	151.72018	13.566921	13.566921	35.484978	17.742489	0	73.901039	17.440542	12.949531	49.051899	44.876331	1.0510889	3.1693769	0.058080036	0.14660178	3.6260037	3.1302712	3.24737	2.7731299	2.1177037	1.6676271	1.2700765	0.70472854	0.74530107	0.31393161	0.42319623	0.10489894	0.15753783	0.042204056	0.022293493	0.005407197	160	385.875	88.375	224.75	61.625	160.625	52.75	130.75	44.25	107.25	35.75	88.375	24.875	63.875	10.125	36.25	6.0827627	2.0615528	6.1032777	2.236068	0.5	0.5	0.5	0.5	6.0207973	0.5	6.041523	0.70710677	-1.8038125	-2.0701549	-1.7959676	-2.0639992	-1.7723337	-2.0584099	-6.5502734	-6.2391572	-6.4567666	-6.1932583	-6.4242721	-6.0607018	1.1152741	1.1636132	103.375	182.5	116.875	226.5	86.375	145.75	47.375	52	26.125	23.625	14.5	8.5	5.375	3.375	1.25	0.625	0.75253552	0.18832685	0.42654029	0.070745699	0.71603978	0.4272157	0.68768656	0.44155416	0.69228089	0.49758145	0.70393401	0.53041881	0.66050524	0.52117985	0.64162123	0.46271065	0.59400856	0.278988	0.58319503	0.59329468	0.029620131	0.40512177	0.13055034	0.67505395	0.27649602	1.2627724	0.41941118	1.8525373	0.36079371	2.6920204	0.35951421	4.7330136	0.73241502	5.6137309	1.5174339	5.6866541	1.0341116	1.2339022	167.77686	271.29379	173.5	334.75	570.75	765.875	394.125	486.625	217.75	226.375	97.875	75	46.375	30.25	22.5	9.25	7.5	3.375	1.375	0.625	467.375	583.375	277.25	260.125	131.375	80.625	50.5	23	20.25	6.625	8	0.75	2.125	0.125	60.056	137.138	9	120	0	11	12	46
Urea	3-fluorobenzamide	No	OP	O=C(N)N	Fc1cc(C(=O)N)ccc1	4.1339998	4.4164662	-21170.973	-45919.102	-58085.102	-185219.08	-44.0765	-60.394169	-10.46773	-9.8544302	10.46773	9.8544302	1.89739	-0.41973001	7.429172	18.779758	194.19321	302.57086	194.19321	302.57086	1	1	1	1	0	0	0	0	1	1	0	6	8	16	2	1	3	2	4	10	0	7	14	28.838741	1.75	1.8024213	1	7	0	0	1	4	6	0	2	1	1	1	0	0	0	2.5914834	2.3725212	-2.1379642	-2.1795719	-0.31579185	-0.68838459	0.40320349	0.68023324	2.0384004	2.1964631	-2.6329503	-2.4584787	-0.17610484	-0.51509184	0.56216198	0.77546245	1.6682646	2.2551029	-1.8067821	-1.8710064	-0.19246057	-0.49955964	0.47269744	0.85429859	2.3447669	2.4999037	4.010828	8.0602417	0	1	0	0.1	0	6	7	16	1	1	3	10	2	2	0	1	0	0.1	6	9	0	0	3.5773504	7.5604777	2.0629489	5.1729641	0.5	3.809401	0.57735026	4.5604777	1.7320508	4.6983771	0.78147441	2.7531488	0	2.0713673	0	2.9663265	0	0	0	0	1.0944146	1.1108104	0.87231392	0.80752075	2	5	-71.78447	1.4656918	0.69801503	3.8225718	-86.894409	-17.946651	-87.019417	-13.723841	-9.47E-15	0.000605328	0	0	1.51E+11	1.47E+10	0.10367411	-1.1501082	1.51E+11	1.47E+10	-15.259111	-11.24796	2.2395146	3.8103621	4.2857537	4.6808038	12.297415	7.5559936	-0.12500209	4.2228112	-0.80921364	-0.81678796	-0.32096618	-0.44621044	0.09475667	0.073166974	1.4200815	1.9877093	-1.3836591	-1.3703325	-0.28694099	-0.25552505	0.28531954	0.21281806	1.2404913	2.0563865	-0.43550014	-0.42886415	-0.17033789	-0.21586189	0.14837369	0.19327648	1.6667864	2.2691174	0	0.013010414	3.5165505	2.3481956	8.6262703	6.7825165	0	2.1605244	-1.9121016	1.0793904	-1.9121016	1.0793904	1.014544	-1.4772167	0	0	1.2915162	4.4066896	1.4717567	3.6452587	0	0	14	14	14	14	1	1	0	0	4	8.1000004	1.3333334	3.4082839	0	2.2857144	2.0793173	5.1411953	0.48500621	2.0375628	0	1.3000227	0.25212047	1.0475509	3	2	4	2	0	0	-1.525	1.039	0.18369	-1.93198	3.9290001	3.6127582	-21254.354	-45854.246	-58301.098	-184585.7	-39.593849	-60.72636	-10.52407	-9.78195	10.52407	9.78195	1.9975899	-0.53845	1.3212218	3.6606224	0	0.45691699	0.25841072	0.54308301	0.75827903	0	6	0	1	0	1	0	0	0.95232701	0.98730266	-0.95232701	-0.98730266	0.32661778	0.25279963	0.36982423	0.37056294	0	2.2085397	0	17.061544	0	9.0208454	34.476051	17.238026	0	12.949531	0	0	17.440542	0	0	36.764713	0	12.254904	0	0	0	13.566921	11.908636	0	13.566921	13.302238	6.6511192	0.43759245	0.67716181	0.34104085	0.58117402	0.34104085	0.23009294	0.56240755	0.32283816	0.65895915	0.41882598	0.2213667	0.092745222	34.476051	94.548569	26.86916	81.146294	26.86916	32.126675	44.309704	45.076206	51.916595	58.478485	17.440542	12.949531	0.5	0.40000001	1	0.66666669	4.0690012	4.1265817	-18418.488	-41918.426	-54687.426	-178435.5	-40.958118	-57.612	-9.6176004	-9.90271	9.6176004	9.90271	1.06136	-0.47849	92.545364	742.46002	42.285549	190.27182	50.259815	558.33264	92.545364	736.31555	42.285713	334.21799	50.259651	397.04257	0	11.199457	78.785751	139.62477	78.785751	139.62477	1	3	0	0	1.241364	2.3100836	0	1	0.5	0.1	-0.97619998	0.92460001	65.794373	32.897186	4.8299561	5.2587838	0	9.1210184	0	0	0	27.047791	0	0	0	0	0	70.572739	0	0	23.862217	14.960114	1.37708	3.4917901	23.862217	23.862217	0	14.960114	0	9.1210184	0	3.185575	65.794373	32.897186	0	70.572739	4.8299561	5.2587838	0	0	1.3233166	2.0998321	0.88300943	1.3622534	0	0.23951356	69.110001	43.09	0.95443398	0.72192812	2.5849626	4.321928	1	2.2245147	3.5032582	6.3255587	78.785751	139.62477	68.846771	172.29155	54.875	125.25	80.598656	149.68489	13.566921	13.566921	35.484978	17.742489	0	86.372002	17.440542	12.949531	49.051899	31.30941	1.0510889	4.9249148	0.058080036	0.14684255	3.6260037	3.0816863	3.24737	2.5808988	2.1177037	1.7375124	1.2700765	0.71154869	0.74530107	0.27687454	0.42319623	0.11850154	0.15753783	0.04018487	0.022293493	0.00894129	160	349.125	88.375	195.875	61.625	139.125	52.75	116.375	44.25	95.625	35.75	76.125	24.875	45.625	10.125	25.625	6.0827627	0.5	6.1032777	0.5	0.5	0.70710677	0.5	0.5	6.0207973	0.70710677	6.041523	0.5	-1.8038125	-2.1330264	-1.7959676	-2.1328228	-1.7723337	-2.1126509	-6.5502734	-6.7033072	-6.4567666	-6.5436726	-6.4242721	-6.3851299	1.1152741	1.1535875	103.375	182.5	116.875	240.875	86.375	171.875	47.375	54	26.125	19.375	14.5	8.5	5.375	3.125	1.25	0.75	0.75253552	0.1868823	0.42654029	0.081632651	0.71603978	1.1817287	0.68768656	1.1879597	0.69228089	1.3527604	0.70393401	1.6029252	0.66050524	1.7755625	0.64162123	1.6766498	0.59400856	1.1896778	0.58319503	1.0805539	0.029620131	0.77492368	0.13055034	1.2737231	0.27649602	1.7210966	0.41941118	2.9694695	0.36079371	4.2259054	0.35951421	4.9202313	0.73241502	5.6075969	1.5174339	5.4369473	1.0341116	1.2415198	167.77686	267.61554	173.5	332.25	570.75	726.875	394.125	466	217.75	238.875	97.875	75.375	46.375	26	22.5	9.5	7.5	3.125	1.375	0.75	467.375	544.375	277.25	225.125	131.375	67	50.5	21.375	20.25	6.625	8	1	2.125	0.125	60.056	139.129	9	117	0	11	12	46
Urea	4-fluorobenzamide	No	OP	O=C(N)N	Fc1ccc(C(=O)N)cc1	4.1339998	3.203939	-21170.973	-45919.805	-58085.102	-184524.64	-44.0765	-61.094421	-10.46773	-9.86199	10.46773	9.86199	1.89739	-0.46634001	7.429172	18.779758	194.19321	303.58441	194.19321	303.58441	1	1	1	1	0	0	0	0	1	1	0	6	8	16	2	1	3	2	4	10	0	7	14	28.838741	1.75	1.8024213	1	7	0	0	1	4	6	0	2	1	1	1	0	0	0	2.5914834	2.3101141	-2.1379642	-2.1809549	-0.31579185	-0.64028955	0.40320349	0.70537823	2.0384004	2.1939373	-2.6329503	-2.4582746	-0.17610484	-0.53807992	0.56216198	0.80591482	1.6682646	2.2552028	-1.8067821	-1.870954	-0.19246057	-0.49986199	0.47269744	0.85431087	2.3447669	2.4999866	4.010828	8.0602417	0	1	0	0.1	0	6	7	16	1	1	3	10	2	2	0	1	0	0.1	6	9	0	0	3.5773504	7.5604777	2.0629489	5.1729641	0.5	3.809401	0.57735026	4.5604777	1.7320508	4.6983771	0.78147441	2.7531488	0	2.0713673	0	2.9663265	0	0	0	0	1.0944146	1.118625	0.87231392	0.80752075	2	6	-71.78447	7.1345716	0.69801503	3.7964928	-86.894409	-12.210882	-87.019417	-7.9921207	-9.47E-15	0.000320187	0	0	1.51E+11	1.98E+09	0.10367411	-1.1568439	1.51E+11	1.98E+09	-15.259111	-11.132439	2.2395146	3.8902905	4.2857537	4.6158848	12.297415	7.439589	-0.12500209	4.2187614	-0.80921364	-0.81678236	-0.32096618	-0.42274049	0.09475667	0.083852582	1.4200815	1.9866716	-1.3836591	-1.370327	-0.28694099	-0.26386139	0.28531954	0.19742072	1.2404913	2.0564928	-0.43550014	-0.42888248	-0.17033789	-0.21605732	0.14837369	0.19305076	1.6667864	2.2691667	0	0.012737607	3.5165505	2.3620028	8.6262703	6.818965	0	2.2499313	-1.9121016	1.068455	-1.9121016	1.068455	1.014544	-1.4678738	0	0	1.2915162	4.4143071	1.4717567	3.6462815	0	0	14	14	14	14	1	1	0	0	4	8.1000004	1.3333334	3.4082839	0	2.2857144	2.0793173	5.1411953	0.48500621	2.0375628	0	1.3000227	0.25212047	1.0475509	3	2	4	2	0	0	-1.525	1.002	0.18369	-1.93198	3.9290001	2.9925811	-21254.354	-45854.699	-58301.098	-183894.05	-39.593849	-61.112549	-10.52407	-9.8385401	10.52407	9.8385401	1.9975899	-0.58873999	1.3212218	3.6606224	0	0.45691699	0.16856758	0.54308301	0.84480917	0	6	0	1	0	1	0	0	0.95232701	0.98409289	-0.95232701	-0.98409289	0.32661778	0.25353727	0.36982423	0.37177253	0	2.2085397	0	17.061544	0	9.0208454	34.476051	17.238026	0	12.949531	0	0	17.440542	0	0	49.019615	0	0	0	0	0	13.566921	11.908636	0	13.566921	13.302238	6.6511192	0.43759245	0.67716181	0.34104085	0.58117402	0.34104085	0.23009294	0.56240755	0.32283816	0.65895915	0.41882598	0.2213667	0.092745222	34.476051	94.548569	26.86916	81.146294	26.86916	32.126675	44.309704	45.076206	51.916595	58.478485	17.440542	12.949531	0.5	0.5	1	1	4.0690012	3.1406932	-18418.488	-41918.805	-54687.426	-177800.31	-40.958118	-57.989578	-9.6176004	-9.8834496	9.6176004	9.8834496	1.06136	-0.49904999	92.545364	792.63965	42.285549	132.72563	50.259815	665.1803	92.545364	787.37335	42.285713	650.1153	50.259651	111.38602	0	31.1383	78.785751	139.62477	78.785751	139.62477	1	3	0	0	1.241364	2.3868716	0	1	0.5	0.80000001	-0.97619998	0.92460001	65.794373	32.897186	4.8299561	5.2587838	0	9.1210184	0	0	0	27.047791	0	0	0	0	0	70.572739	0	0	23.862217	14.960114	1.37708	3.4917901	23.862217	23.862217	0	14.960114	0	9.1210184	0	3.185575	65.794373	32.897186	0	70.572739	4.8299561	5.2587838	0	0	1.3233166	2.1110718	0.88300943	1.3484192	0	0.23825771	69.110001	43.09	0.95443398	0.72192812	2.5849626	4.321928	1	2.3442218	3.5032582	6.3056221	78.785751	139.62477	68.846771	172.29155	54.875	124.375	80.598656	149.40187	13.566921	13.566921	35.484978	17.742489	0	86.372002	17.440542	12.949531	49.051899	31.30941	1.0510889	4.568294	0.058080036	0.16484201	3.6260037	3.0992005	3.24737	2.7293446	2.1177037	1.7850584	1.2700765	0.6602568	0.74530107	0.25925651	0.42319623	0.11003666	0.15753783	0.044519778	0.022293493	0.010078293	160	348.875	88.375	197.5	61.625	142.25	52.75	114	44.25	95.875	35.75	76.75	24.875	51.75	10.125	27.625	6.0827627	2.6925824	6.1032777	2.9154758	0.5	0.5	0.5	0.5	6.0207973	0.70710677	6.041523	0.5	-1.8038125	-1.9891332	-1.7959676	-1.9867303	-1.7723337	-1.985678	-6.5502734	-6.658145	-6.4567666	-6.6081691	-6.4242721	-6.4288044	1.1152741	1.1579359	103.375	189	116.875	262	86.375	166.5	47.375	46.875	26.125	17	14.5	7.875	5.375	3.375	1.25	0.75	0.75253552	0.17135325	0.42654029	0.077850878	0.71603978	0.29789823	0.68768656	0.31162587	0.69228089	0.27473885	0.70393401	0.30035618	0.66050524	0.31552923	0.64162123	0.36928648	0.59400856	0.85033143	0.58319503	0.94210261	0.029620131	0.73290032	0.13055034	0.84890312	0.27649602	1.2187068	0.41941118	3.1337507	0.36079371	4.5908208	0.35951421	5.2666216	0.73241502	5.7461066	1.5174339	5.5868449	1.0341116	1.2334358	167.77686	267.13998	173.5	329.5	570.75	735	394.125	483.875	217.75	234	97.875	68.125	46.375	24.375	22.5	8.875	7.5	3.375	1.375	0.75	467.375	546	277.25	221.875	131.375	67.5	50.5	21.25	20.25	7.375	8	1	2.125	0.125	60.056	139.129	9	120	0	11	12	46
Urea	2-aminobenzamide	No	OP	O=C(N)N	O=C(N)c1c(N)cccc1	4.1339998	2.2189722	-21170.973	-40148.902	-58085.102	-183499.97	-44.0765	-20.53467	-10.46773	-8.63622	10.46773	8.63622	1.89739	0.053100001	7.429172	20.656343	194.19321	308.10962	194.19321	308.10962	1	1	1	1	0	0	0	0	1	1	0	6	8	18	2	2	3	3	4	10	0	6	14	29.407166	1.75	1.6337314	1	7	0	0	0	4	8	0	2	2	1	1	0	0	0	2.5914834	2.4522195	-2.1379642	-2.2480648	-0.31579185	-0.58885878	0.40320349	0.64241576	2.0384004	2.2159851	-2.6329503	-2.4759295	-0.17610484	-0.50403792	0.56216198	0.71410692	1.6682646	2.3075993	-1.8067821	-1.9053283	-0.19246057	-0.43794417	0.47269744	0.78835034	2.3447669	2.5501466	4.010828	8.3836555	0	1	0	0.1	0	6	7	18	1	1	3	10	2	2	0	1	0	0.1	6	11	0	0	3.5773504	7.5604777	2.0629489	5.3723497	0.5	3.809401	0.57735026	4.5604777	1.7320508	4.7152143	0.78147441	2.8588247	0	2.0773504	0	2.9831634	0	0	0	0	1.0944146	1.0295198	0.87231392	0.7406894	2	5	-71.78447	6.3706112	0.69801503	3.4829121	-86.894409	-16.029202	-87.019417	-11.524814	-9.47E-15	-1.05E-05	0	0	1.51E+11	1.60E+10	0.10367411	-1.43739	1.51E+11	1.60E+10	-15.259111	-15.792413	2.2395146	4.9415522	4.2857537	8.9780388	12.297415	9.4709711	-0.12500209	4.5043888	-0.80921364	-0.81865031	-0.32096618	-0.39763567	0.09475667	0.088898718	1.4200815	2.0497088	-1.3836591	-1.3712355	-0.28694099	-0.27037066	0.28531954	0.16414806	1.2404913	2.1414514	-0.43550014	-0.42923671	-0.17033789	-0.20552336	0.14837369	0.20823753	1.6667864	2.3566337	0	0.032059215	3.5165505	2.8666456	8.6262703	8.6487761	0	1.0265099	-1.9121016	0.30501065	-1.9121016	0.30501065	1.014544	-1.0237041	0	0	1.2915162	4.5330167	1.4717567	3.9539866	0	0	14	14	14	14	1	1	0	0	4	8.1000004	1.3333334	3.4082839	0	1.9911112	2.0793173	4.929759	0.48500621	1.9419332	0	1.0737507	0.25212047	0.95732629	3	3	4	4	0	0	-1.525	0.175	0.18369	-1.35788	3.9290001	2.6798637	-21254.354	-40233.883	-58301.098	-182483.59	-39.593849	-14.18499	-10.52407	-9.05373	10.52407	9.05373	1.9975899	-0.13756	1.3212218	3.8726499	1	0.45691699	0.35404745	0.54308301	0.69511789	0	6	0	1	0	1	0	0	0.95232701	1.147725	-0.95232701	-1.147725	0.32661778	0.21869878	0.36982423	0.31873158	0	6.6995511	0	19.270084	0	17.238026	34.476051	17.238026	0	0	0	12.949531	17.440542	0	0	24.509808	0	24.509808	0	0	0	13.566921	0	0	13.566921	13.302238	13.302238	0.43759245	0.73326886	0.34104085	0.50835174	0.34104085	0.17998688	0.56240755	0.26673114	0.65895915	0.49164829	0.2213667	0.086744271	34.476051	109.4653	26.86916	75.888779	26.86916	26.86916	44.309704	39.818691	51.916595	73.395218	17.440542	12.949531	0.5	0.40000001	1	0.66666669	4.0690012	2.4189439	-18418.488	-36224.391	-54687.426	-177306	-40.958118	-17.047489	-9.6176004	-8.7795601	9.6176004	8.7795601	1.06136	-0.05291	92.545364	637.98816	42.285549	220.45862	50.259815	432.83667	92.545364	622.68097	42.285713	254.52158	50.259651	365.53561	0	17.930964	78.785751	149.284	78.785751	149.284	1	3	0	0	1.241364	2.1646671	0	1	0.5	0.80000001	-0.97619998	0.36770001	65.794373	65.794373	4.8299561	5.2587838	0	0	0	0	0	27.047791	0	0	0	0	0	70.572739	0	0	23.862217	2.7567475	1.37708	3.9372301	23.862217	23.862217	0	0	0	0	0	3.185575	65.794373	35.653934	0	103.46992	4.8299561	5.2587838	0	0	1.3233166	1.984935	0.88300943	1.6106752	0	0.35540438	69.110001	69.110001	0.95443398	0.72192812	2.5849626	4.321928	1	2.1508632	3.5032582	6.3392239	78.785751	149.284	68.846771	183.82065	54.875	132.25	80.598656	157.31451	13.566921	13.566921	35.484978	35.484978	0	72.142067	17.440542	12.949531	49.051899	49.051899	1.0510889	4.9430699	0.058080036	0.12181619	3.6260037	3.0457585	3.24737	2.4584846	2.1177037	1.4624206	1.2700765	0.74552757	0.74530107	0.40909031	0.42319623	0.16227962	0.15753783	0.046907317	0.022293493	0.009688074	160	391.75	88.375	223.125	61.625	161.125	52.75	141.75	44.25	121.875	35.75	99.5	24.875	58.5	10.125	26.625	6.0827627	1.5	6.1032777	1.8708287	0.5	0.5	0.5	0.5	6.0207973	0.5	6.041523	0.70710677	-1.8038125	-2.289876	-1.7959676	-2.2656791	-1.7723337	-2.2632754	-6.5502734	-6.5443988	-6.4567666	-6.4676003	-6.4242721	-6.3844833	1.1152741	1.1543583	103.375	107.75	116.875	119.75	86.375	86.75	47.375	46.625	26.125	26.375	14.5	11.375	5.375	3.375	1.25	0.75	0.75253552	0.2412723	0.42654029	0.093474425	0.71603978	1.3850446	0.68768656	1.2607645	0.69228089	1.4270899	0.70393401	1.713975	0.66050524	1.9282697	0.64162123	1.8566084	0.59400856	0.81833237	0.58319503	0.40691942	0.029620131	0.70068598	0.13055034	1.6926985	0.27649602	2.4731805	0.41941118	3.0386999	0.36079371	3.532249	0.35951421	4.1434016	0.73241502	5.2007809	1.5174339	5.1734214	1.0341116	1.2566659	167.77686	274.73492	173.5	345.25	570.75	744.5	394.125	452.375	217.75	225.125	97.875	88.25	46.375	38.875	22.5	13.25	7.5	3.375	1.375	0.75	467.375	636.75	277.25	332.625	131.375	138.375	50.5	41.625	20.25	12.5	8	1.875	2.125	0.125	60.056	136.15399	9	114	0	12	12	46
Urea	3-aminobenzamide	No	OP	O=C(N)N	O=C(N)c1cc(N)ccc1	4.1339998	2.9128702	-21170.973	-40146.035	-58085.102	-180242.09	-44.0765	-17.667191	-10.46773	-8.7824402	10.46773	8.7824402	1.89739	-0.016759999	7.429172	20.656343	194.19321	309.42484	194.19321	309.42484	1	1	1	1	0	0	0	0	1	1	0	6	8	18	2	2	3	3	4	10	0	6	14	29.407166	1.75	1.6337314	1	7	0	0	0	4	8	0	2	2	1	1	0	0	0	2.5914834	2.3725212	-2.1379642	-2.2426498	-0.31579185	-0.62760341	0.40320349	0.67294776	2.0384004	2.2047243	-2.6329503	-2.4631865	-0.17610484	-0.55508518	0.56216198	0.72158754	1.6682646	2.3067453	-1.8067821	-1.9001088	-0.19246057	-0.46194521	0.47269744	0.82784945	2.3447669	2.5379484	4.010828	8.3836555	0	1	0	0.1	0	6	7	18	1	1	3	10	2	2	0	1	0	0.1	6	11	0	0	3.5773504	7.5604777	2.0629489	5.3723497	0.5	3.809401	0.57735026	4.5604777	1.7320508	4.6983771	0.78147441	2.8528416	0	2.0713673	0	2.9663265	0	0	0	0	1.0944146	1.0246773	0.87231392	0.7406894	2	5	-71.78447	-8.358572	0.69801503	3.4305058	-86.894409	-28.715572	-87.019417	-23.698578	-9.47E-15	1.13E-14	0	0	1.51E+11	3.17E+09	0.10367411	-3.3980589	1.51E+11	3.17E+09	-15.259111	-16.74366	2.2395146	4.786902	4.2857537	7.1527019	12.297415	7.1225986	-0.12500209	5.0169935	-0.80921364	-0.81848097	-0.32096618	-0.41643015	0.09475667	0.10439644	1.4200815	2.0406981	-1.3836591	-1.3703313	-0.28694099	-0.29977974	0.28531954	0.17295158	1.2404913	2.1367977	-0.43550014	-0.42874932	-0.17033789	-0.21806337	0.14837369	0.22748029	1.6667864	2.3474839	0	0	3.5165505	2.9605122	8.6262703	8.4000216	0	1.1327678	-1.9121016	0.3272489	-1.9121016	0.3272489	1.014544	-1.0333688	0	0	1.2915162	4.5120902	1.4717567	3.9511769	0	0	14	14	14	14	1	1	0	0	4	8.1000004	1.3333334	3.4082839	0	2.2857144	2.0793173	4.929759	0.48500621	1.9419332	0	1.232622	0.25212047	0.95732629	3	3	4	4	0	0	-1.525	0.214	0.18369	-1.35788	3.9290001	2.9622891	-21254.354	-40231.828	-58301.098	-179540.73	-39.593849	-12.05693	-10.52407	-9.0565796	10.52407	9.0565796	1.9975899	-0.2687	1.3212218	3.8689115	1	0.45691699	0.2592518	0.54308301	0.74074817	0	6	0	1	0	1	0	0	0.95232701	1.1207165	-0.95232701	-1.1207165	0.32661778	0.22267117	0.36982423	0.32645026	0	8.9080906	0	17.061544	0	17.238026	34.476051	17.238026	0	12.949531	0	0	17.440542	0	0	36.764713	0	12.254904	0	0	0	13.566921	0	0	13.566921	13.302238	13.302238	0.43759245	0.73326886	0.34104085	0.50835174	0.34104085	0.17998688	0.56240755	0.26673114	0.65895915	0.49164829	0.2213667	0.086744271	34.476051	109.4653	26.86916	75.888779	26.86916	26.86916	44.309704	39.818691	51.916595	73.395218	17.440542	12.949531	0.5	0.40000001	1	0.66666669	4.0690012	3.3761637	-18418.488	-36223.77	-54687.426	-174455.06	-40.958118	-16.428181	-9.6176004	-8.8336496	9.6176004	8.8336496	1.06136	-0.29469001	92.545364	726.82916	42.285549	188.43179	50.259815	538.3974	92.545364	726.82916	42.285713	201.24573	50.259651	525.58344	0	0	78.785751	149.284	78.785751	149.284	1	3	0	0	1.241364	2.3104734	0	1	0.5	0.1	-0.97619998	0.36770001	65.794373	65.794373	4.8299561	5.2587838	0	0	0	0	0	27.047791	0	0	0	0	0	70.572739	0	0	23.862217	2.7567475	1.37708	3.9372301	23.862217	23.862217	0	0	0	0	0	3.185575	65.794373	35.653934	0	103.46992	4.8299561	5.2587838	0	0	1.3233166	2.2819862	0.88300943	1.4450009	0	0	69.110001	69.110001	0.95443398	0.72192812	2.5849626	4.321928	1	2.2245147	3.5032582	6.3255587	78.785751	149.284	68.846771	183.82065	54.875	132.875	80.598656	157.33577	13.566921	13.566921	35.484978	35.484978	0	72.142067	17.440542	12.949531	49.051899	49.051899	1.0510889	3.8083701	0.058080036	0.12455545	3.6260037	3.1180155	3.24737	2.6794379	2.1177037	1.6518432	1.2700765	0.74670166	0.74530107	0.36872867	0.42319623	0.1253714	0.15753783	0.040583614	0.022293493	0.007031963	160	402.75	88.375	235.125	61.625	166	52.75	137	44.25	116	35.75	97.125	24.875	68	10.125	40	6.0827627	0.5	6.1032777	6.5192022	0.5	6.5	0.5	0.5	6.0207973	0.5	6.041523	1	-1.8038125	-2.130549	-1.7959676	-2.1158719	-1.7723337	-2.086416	-6.5502734	-6.4716015	-6.4567666	-6.3655396	-6.4242721	-6.1932883	1.1152741	1.1638968	103.375	115.25	116.875	127.75	86.375	99.375	47.375	43.375	26.125	21.5	14.5	9.5	5.375	3	1.25	0.625	0.75253552	0.20557229	0.42654029	0.077554747	0.71603978	0.99976277	0.68768656	0.91752177	0.69228089	0.9850108	0.70393401	1.1728066	0.66050524	1.2709842	0.64162123	1.2141224	0.59400856	0.62740135	0.58319503	0.53619069	0.029620131	0.48903179	0.13055034	1.0544099	0.27649602	1.7602912	0.41941118	2.3844273	0.36079371	2.8466473	0.35951421	4.1100221	0.73241502	5.5357985	1.5174339	5.4688854	1.0341116	1.2454638	167.77686	276.60376	173.5	344.5	570.75	790.75	394.125	490.75	217.75	237.75	97.875	86.875	46.375	34.125	22.5	10.625	7.5	3	1.375	0.625	467.375	675.5	277.25	363	131.375	138.375	50.5	43.5	20.25	12.625	8	1.125	2.125	0.125	60.056	136.15399	9	117	0	11	12	46
Urea	4-aminobenzamide	Yes	OP	O=C(N)N	O=C(N)c1ccc(N)cc1	4.1339998	4.4805217	-21170.973	-40146.586	-58085.102	-179483.05	-44.0765	-10.32704	-10.46773	-8.7868795	10.46773	8.7868795	1.89739	-0.032740001	7.429172	20.656343	194.19321	312.63528	194.19321	312.63528	1	1	1	1	0	0	0	0	1	1	0	6	8	18	2	2	3	3	4	10	0	6	14	29.407166	1.75	1.6337314	1	7	0	0	0	4	8	0	2	2	1	1	0	0	0	2.5914834	2.3101141	-2.1379642	-2.2409937	-0.31579185	-0.65709436	0.40320349	0.6985597	2.0384004	2.2014573	-2.6329503	-2.4608822	-0.17610484	-0.56988186	0.56216198	0.73287308	1.6682646	2.3064835	-1.8067821	-1.8985142	-0.19246057	-0.48230898	0.47269744	0.85955071	2.3447669	2.5343852	4.010828	8.3836555	0	1	0	0.1	0	6	7	18	1	1	3	10	2	2	0	1	0	0.1	6	11	0	0	3.5773504	7.5604777	2.0629489	5.3723497	0.5	3.809401	0.57735026	4.5604777	1.7320508	4.6983771	0.78147441	2.8528416	0	2.0713673	0	2.9663265	0	0	0	0	1.0944146	1.0217936	0.87231392	0.7406894	2	6	-71.78447	-5.0843997	0.69801503	3.3151786	-86.894409	-25.536432	-87.019417	-20.521086	-9.47E-15	7.51E-14	0	0	1.51E+11	7.04E+09	0.10367411	-1.4797304	1.51E+11	7.04E+09	-15.259111	-16.780739	2.2395146	4.7982702	4.2857537	6.7852702	12.297415	7.3232369	-0.12500209	5.0153461	-0.80921364	-0.81820464	-0.32096618	-0.42756274	0.09475667	0.1055593	1.4200815	2.0364206	-1.3836591	-1.3704008	-0.28694099	-0.30048057	0.28531954	0.17859694	1.2404913	2.1343236	-0.43550014	-0.42876142	-0.17033789	-0.22719409	0.14837369	0.23269668	1.6667864	2.3429961	0	0	3.5165505	2.9153798	8.6262703	8.605938	0	1.2316905	-1.9121016	0.29679665	-1.9121016	0.29679665	1.014544	-1.0096807	0	0	1.2915162	4.5291176	1.4717567	3.9534633	0	0	14	14	14	14	1	1	0	0	4	8.1000004	1.3333334	3.4082839	0	2.2857144	2.0793173	4.929759	0.48500621	1.9419332	0	1.232622	0.25212047	0.95732629	3	3	4	4	0	0	-1.525	0.177	0.18369	-1.35788	3.9290001	2.9372461	-21254.354	-40234.129	-58301.098	-178776.42	-39.593849	-14.45479	-10.52407	-9.0775003	10.52407	9.0775003	1.9975899	-0.19419999	1.3212218	3.8689115	1	0.45691699	0.17424335	0.54308301	0.82575667	0	6	0	1	0	1	0	0	0.95232701	1.1186724	-0.95232701	-1.1186724	0.32661778	0.22303516	0.36982423	0.32704726	0	8.9080906	0	17.061544	0	17.238026	34.476051	17.238026	0	12.949531	0	0	17.440542	0	0	49.019615	0	0	0	0	0	13.566921	0	0	13.566921	13.302238	13.302238	0.43759245	0.73326886	0.34104085	0.50835174	0.34104085	0.17998688	0.56240755	0.26673114	0.65895915	0.49164829	0.2213667	0.086744271	34.476051	109.4653	26.86916	75.888779	26.86916	26.86916	44.309704	39.818691	51.916595	73.395218	17.440542	12.949531	0.5	0.5	1	1	4.0690012	4.1594172	-18418.488	-36224.359	-54687.426	-173775.84	-40.958118	-17.015091	-9.6176004	-8.8759699	9.6176004	8.8759699	1.06136	-0.28913999	92.545364	770.76691	42.285549	134.30101	50.259815	636.46588	92.545364	770.76691	42.285713	235.88615	50.259651	534.88074	0	0	78.785751	149.284	78.785751	149.284	1	3	0	0	1.241364	2.3792841	0	1	0.5	0.80000001	-0.97619998	0.36770001	65.794373	65.794373	4.8299561	5.2587838	0	0	0	0	0	27.047791	0	0	0	0	0	70.572739	0	0	23.862217	2.7567475	1.37708	3.9372301	23.862217	23.862217	0	0	0	0	0	3.185575	65.794373	35.653934	0	103.46992	4.8299561	5.2587838	0	0	1.3233166	2.3901646	0.88300943	1.3323669	0	0	69.110001	69.110001	0.95443398	0.72192812	2.5849626	4.321928	1	2.3442218	3.5032582	6.3056221	78.785751	149.284	68.846771	183.82065	54.875	133.25	80.598656	157.70715	13.566921	13.566921	35.484978	35.484978	0	72.142067	17.440542	12.949531	49.051899	49.051899	1.0510889	3.2090032	0.058080036	0.14659829	3.6260037	3.1553359	3.24737	2.8464582	2.1177037	1.7411575	1.2700765	0.72103351	0.74530107	0.32198253	0.42319623	0.10467169	0.15753783	0.037697069	0.022293493	0.011020286	160	401.625	88.375	235.625	61.625	167.375	52.75	135.25	44.25	111	35.75	89.875	24.875	68.5	10.125	42.25	6.0827627	0.5	6.1032777	0.5	0.5	0.70710677	0.5	0.5	6.0207973	0.5	6.041523	0.70710677	-1.8038125	-2.1138227	-1.7959676	-2.0892086	-1.7723337	-2.088433	-6.5502734	-6.6319566	-6.4567666	-6.5329041	-6.4242721	-6.4730902	1.1152741	1.168901	103.375	126.25	116.875	151.375	86.375	103.875	47.375	37.25	26.125	16.625	14.5	8	5.375	2.75	1.25	0.875	0.75253552	0.17176998	0.42654029	0.071164511	0.71603978	0.61077356	0.68768656	0.60461211	0.69228089	0.65250081	0.70393401	0.68821162	0.66050524	0.66166556	0.64162123	0.66872382	0.59400856	0.54130256	0.58319503	0.57792807	0.029620131	0.089084595	0.13055034	0.31494364	0.27649602	0.89099669	0.41941118	1.6247994	0.36079371	2.5816176	0.35951421	4.516726	0.73241502	5.7285838	1.5174339	5.6036353	1.0341116	1.2357669	167.77686	275.84085	173.5	340.875	570.75	805.625	394.125	518.75	217.75	238.125	97.875	79.625	46.375	28.75	22.5	9.625	7.5	2.75	1.375	0.875	467.375	679.375	277.25	367.375	131.375	134.25	50.5	42.375	20.25	12.125	8	1.625	2.125	0.125	60.056	136.15399	9	120	0	11	12	46
Urea	2-methoxybenzamide	Yes	OP	O=C(N)N	O=C(N)c1c(OC)cccc1	4.1339998	2.995384	-21170.973	-46021.211	-58085.102	-220117.41	-44.0765	-52.575859	-10.46773	-9.8292398	10.46773	9.8292398	1.89739	-0.22973999	7.429172	22.785137	194.19321	331.2854	194.19321	331.2854	1	1	1	1	0	0	0	0	1	2	0	6	8	20	2	1	3	3	4	11	0	7	14	31.909237	1.75	1.5954618	1	8	0	0	0	4	9	0	2	1	1	2	0	0	0	2.5914834	2.4881821	-2.1379642	-2.2654669	-0.31579185	-0.60670066	0.40320349	0.59648627	2.0384004	2.243989	-2.6329503	-2.4597352	-0.17610484	-0.52045107	0.56216198	0.70086473	1.6682646	2.3465519	-1.8067821	-1.9759095	-0.19246057	-0.42278418	0.47269744	0.77380407	2.3447669	2.5452759	4.010828	12.052863	0	2	0	0.18181819	0	6	7	20	1	1	3	11	2	2	0	2	0	0.18181819	6	13	0	0	3.5773504	8.2675848	2.0629489	6.203248	0.5	4.809401	0.57735026	5.5604777	1.7320508	5.2532187	0.78147441	3.1825221	0	2.0773504	0	2.9831634	0	0	0	0	1.0944146	1.0205232	0.87231392	0.7401346	2	5	-71.78447	9.1858606	0.69801503	3.6539509	-86.894409	-17.504257	-87.019417	-12.714058	-9.47E-15	7.42E-05	0	0	1.51E+11	2.90E+11	0.10367411	-5.1534839	1.51E+11	2.90E+11	-15.259111	-10.024281	2.2395146	4.1390438	4.2857537	9.4207306	12.297415	14.10685	-0.12500209	4.7901993	-0.80921364	-0.81727076	-0.32096618	-0.41602466	0.09475667	0.041961316	1.4200815	2.090493	-1.3836591	-1.3703688	-0.28694099	-0.30818439	0.28531954	0.14831755	1.2404913	2.1930437	-0.43550014	-0.48356402	-0.17033789	-0.20568039	0.14837369	0.16514039	1.6667864	2.3768101	0	0.11476196	3.5165505	2.8410974	8.6262703	7.4527621	0	2.8699589	-1.9121016	0.96922112	-1.9121016	0.96922112	1.014544	-1.462338	0	0	1.2915162	4.470387	1.4717567	4.2481294	0	0	14	14	14	14	1	1	0	0	4	9.090909	1.3333334	4.1326532	0	2.2145329	2.0793173	6.1692924	0.48500621	2.6813617	0	1.3794875	0.25212047	1.5038276	3	3	4	2	0	0	-1.525	0.80299997	0.18369	-1.68738	3.9290001	3.8320785	-21254.354	-46155.191	-58301.098	-217576.3	-39.593849	-52.745579	-10.52407	-9.2454205	10.52407	9.2454205	1.9975899	-0.1874	1.3212218	4.2549458	0	0.45691699	0.4524762	0.54308301	0.65973771	0	6	0	1	0	2	0	0	0.95232701	1.178712	-0.95232701	-1.178712	0.32661778	0.2137899	0.36982423	0.31032941	0	24.997658	0	40.524761	0	0	34.476051	17.238026	0	0	0	12.949531	17.440542	0	0	24.509808	0	24.509808	0	0	0	13.566921	0	0	13.566921	13.302238	9.1548758	0.43759245	0.78697503	0.34104085	0.42843127	0.34104085	0.1356919	0.56240755	0.21302497	0.65895915	0.57156873	0.2213667	0.077333078	34.476051	131.78006	26.86916	71.741409	26.86916	22.721796	44.309704	35.671326	51.916595	95.709976	17.440542	12.949531	0.5	0.40000001	1	0.66666669	4.0690012	3.1997139	-18418.488	-42331.336	-54687.426	-213919.22	-40.958118	-46.415001	-9.6176004	-9.5819902	9.6176004	9.5819902	1.06136	-0.27965	92.545364	748.55542	42.285549	320.70947	50.259815	467.61383	92.545364	708.78748	42.285713	284.96066	50.259651	415.4754	0	48.119312	78.785751	167.45139	78.785751	167.45139	1	3	0	0	1.241364	2.2252886	0	1	0.5	0.81818181	-0.97619998	0.79409999	65.794373	43.897076	4.8299561	5.2587838	0	0	0	0	0	27.047791	0	35.383869	0	0	0	70.572739	0	0	23.862217	5.2434282	1.37708	4.1511898	23.862217	23.862217	0	10.999887	0	0	0	8.4290028	65.794373	32.897186	0	70.572739	4.8299561	5.2587838	0	35.383869	1.3233166	2.0149269	0.88300943	1.5749452	0	0.68258744	69.110001	52.32	0.95443398	0.68403846	2.5849626	4.4594316	1	2.2482128	3.5032582	6.6247077	78.785751	167.45139	68.846771	204.23987	54.875	148.125	80.598656	175.71942	13.566921	16.070677	35.484978	17.742489	0	109.55946	17.440542	12.949531	49.051899	33.813168	1.0510889	4.0601296	0.058080036	0.15315774	3.6260037	2.8882437	3.24737	2.047636	2.1177037	1.1467565	1.2700765	0.61992443	0.74530107	0.33780265	0.42319623	0.17412442	0.15753783	0.06564714	0.022293493	0.014935332	160	429.625	88.375	243.625	61.625	187.125	52.75	170.625	44.25	153.375	35.75	119.25	24.875	54.875	10.125	21.125	6.0827627	6.9462218	6.1032777	0.5	0.5	6.9641943	0.5	0.5	6.0207973	5.6789083	6.041523	5.8736701	-1.8038125	-2.1979072	-1.7959676	-2.1844244	-1.7723337	-2.1637459	-6.5502734	-6.5606351	-6.4567666	-6.5491452	-6.4242721	-6.4149785	1.1152741	1.1639451	103.375	158.875	116.875	169.75	86.375	120.625	47.375	58.25	26.125	28	14.5	14.625	5.375	5.625	1.25	1.25	0.75253552	0.18704075	0.42654029	0.090842493	0.71603978	1.1345094	0.68768656	1.0050646	0.69228089	1.1391844	0.70393401	1.3472755	0.66050524	1.5076864	0.64162123	1.6306984	0.59400856	0.93731308	0.58319503	0.82503015	0.029620131	0.69701868	0.13055034	1.8703523	0.27649602	2.5844564	0.41941118	2.8060052	0.36079371	2.9317362	0.35951421	3.2543135	0.73241502	3.5785017	1.5174339	3.3773339	1.0341116	1.290599	167.77686	297.052	173.5	383.375	570.75	716	394.125	387.75	217.75	194.875	97.875	81.125	46.375	35	22.5	15.5	7.5	5.625	1.375	1.25	467.375	557.125	277.25	218	131.375	74.25	50.5	22.875	20.25	7	8	0.875	2.125	0.125	60.056	151.16499	9	150	0	14	12	50
Urea	3-methoxybenzamide	No	OP	O=C(N)N	O=C(N)c1cc(OC)ccc1	4.1339998	2.4372683	-21170.973	-46021.992	-58085.102	-214664.83	-44.0765	-53.3853	-10.46773	-9.2864799	10.46773	9.2864799	1.89739	-0.23553	7.429172	22.785137	194.19321	336.28265	194.19321	336.28265	1	1	1	1	0	0	0	0	1	2	0	6	8	20	2	1	3	3	4	11	0	7	14	31.909237	1.75	1.5954618	1	8	0	0	0	4	9	0	2	1	1	2	0	0	0	2.5914834	2.3716021	-2.1379642	-2.2609313	-0.31579185	-0.6138984	0.40320349	0.58952153	2.0384004	2.2287364	-2.6329503	-2.4584732	-0.17610484	-0.53748995	0.56216198	0.68307871	1.6682646	2.3453846	-1.8067821	-1.9707453	-0.19246057	-0.42037818	0.47269744	0.77024698	2.3447669	2.5346987	4.010828	12.052863	0	2	0	0.18181819	0	6	7	20	1	1	3	11	2	2	0	2	0	0.18181819	6	13	0	0	3.5773504	8.2675848	2.0629489	6.203248	0.5	4.809401	0.57735026	5.5604777	1.7320508	5.236382	0.78147441	3.1765389	0	2.0713673	0	2.9663265	0	0	0	0	1.0944146	1.0222485	0.87231392	0.7401346	2	6	-71.78447	6.3951464	0.69801503	3.5340168	-86.894409	-19.41781	-87.019417	-7.9871197	-9.47E-15	9.01E-05	0	0	1.51E+11	4.57E+10	0.10367411	-5.2762184	1.51E+11	4.57E+10	-15.259111	-12.224558	2.2395146	4.1874585	4.2857537	10.522232	12.297415	6.6607008	-0.12500209	11.43069	-0.80921364	-0.81699502	-0.32096618	-0.43150508	0.09475667	0.04745524	1.4200815	2.0783234	-1.3836591	-1.3703276	-0.28694099	-0.34432814	0.28531954	0.14298879	1.2404913	2.1860728	-0.43550014	-0.48338237	-0.17033789	-0.20834	0.14837369	0.16043587	1.6667864	2.3665345	0	0.014320168	3.5165505	2.9072011	8.6262703	7.5155182	0	2.940567	-1.9121016	0.92007327	-1.9121016	0.92007327	1.014544	-1.4282674	0	0	1.2915162	4.4551148	1.4717567	4.2460785	0	0	14	14	14	14	1	1	0	0	4	9.090909	1.3333334	4.1326532	0	2.5	2.0793173	6.1692924	0.48500621	2.6813617	0	1.557312	0.25212047	1.5038276	3	3	4	2	0	0	-1.525	0.84200001	0.18369	-1.68738	3.9290001	2.4007616	-21254.354	-46150.121	-58301.098	-213193.36	-39.593849	-47.803028	-10.52407	-9.1571102	10.52407	9.1571102	1.9975899	-0.40705001	1.3212218	4.2512074	0	0.45691699	0.29971701	0.54308301	0.70388353	0	6	0	1	0	2	0	0	0.95232701	1.1404934	-0.95232701	-1.1404934	0.32661778	0.21883751	0.36982423	0.3207891	0	27.206198	0	38.316223	0	0	34.476051	17.238026	0	12.949531	0	0	17.440542	0	0	36.764713	0	12.254904	0	0	0	13.566921	0	0	13.566921	13.302238	9.1548758	0.43759245	0.78697503	0.34104085	0.42843127	0.34104085	0.1356919	0.56240755	0.21302497	0.65895915	0.57156873	0.2213667	0.077333078	34.476051	131.78006	26.86916	71.741409	26.86916	22.721796	44.309704	35.671326	51.916595	95.709976	17.440542	12.949531	0.5	0.5	1	1	4.0690012	2.4602141	-18418.488	-42333.41	-54687.426	-209065.2	-40.958118	-52.27676	-9.6176004	-9.3828201	9.6176004	9.3828201	1.06136	-0.35644999	92.545364	902.12683	42.285549	269.89685	50.259815	633.85114	92.545364	900.50568	42.285713	277.06885	50.259651	623.40216	0	1.6558236	78.785751	167.45139	78.785751	167.45139	1	3	0	0	1.241364	2.442914	0	1	0.5	0.18181819	-0.97619998	0.79409999	65.794373	43.897076	4.8299561	5.2587838	0	0	0	0	0	27.047791	0	35.383869	0	0	0	70.572739	0	0	23.862217	5.2434282	1.37708	4.1511898	23.862217	23.862217	0	10.999887	0	0	0	8.4290028	65.794373	32.897186	0	70.572739	4.8299561	5.2587838	0	35.383869	1.3233166	2.3334084	0.88300943	1.5964022	0	0.27923176	69.110001	52.32	0.95443398	0.68403846	2.5849626	4.4594316	1	2.4086046	3.5032582	6.6027679	78.785751	167.45139	68.846771	204.23987	54.875	147.875	80.598656	170.41339	13.566921	16.070677	35.484978	17.742489	0	109.55946	17.440542	12.949531	49.051899	33.813168	1.0510889	5.0051484	0.058080036	0.19775978	3.6260037	2.941407	3.24737	2.2728724	2.1177037	1.3862908	1.2700765	0.56084126	0.74530107	0.23217136	0.42319623	0.092002586	0.15753783	0.033553623	0.022293493	0.005790888	160	439	88.375	256.125	61.625	193.125	52.75	163	44.25	131.375	35.75	98.25	24.875	57.875	10.125	33	6.0827627	6.5	6.1032777	6.5192022	0.5	0.5	0.5	0.5	6.0207973	0.5	6.041523	0.70710677	-1.8038125	-2.1421161	-1.7959676	-2.1287825	-1.7723337	-2.1233294	-6.5502734	-6.4073396	-6.4567666	-6.3706994	-6.4242721	-6.1575761	1.1152741	1.1720406	103.375	153.5	116.875	192.25	86.375	135.25	47.375	47.125	26.125	17.75	14.5	7.125	5.375	2.875	1.25	0.625	0.75253552	0.1223301	0.42654029	0.048312884	0.71603978	0.6557731	0.68768656	0.57908589	0.69228089	0.65317345	0.70393401	0.77698535	0.66050524	0.94503182	0.64162123	0.96026289	0.59400856	0.76151299	0.58319503	0.48754361	0.029620131	0.68025154	0.13055034	1.3320113	0.27649602	2.0154154	0.41941118	2.9007404	0.36079371	4.3531113	0.35951421	5.1898084	0.73241502	5.6365938	1.5174339	5.6027002	1.0341116	1.2812666	167.77686	298.92297	173.5	383	570.75	743.25	394.125	430.375	217.75	202.875	97.875	67	46.375	23.625	22.5	7.875	7.5	2.875	1.375	0.625	467.375	589.75	277.25	238.125	131.375	67.625	50.5	19.875	20.25	5.875	8	0.75	2.125	0.125	60.056	151.16499	9	156	0	13	12	50
Urea	4-methoxybenzamide	No	OP	O=C(N)N	O=C(N)c1ccc(OC)cc1	4.1339998	2.7908022	-21170.973	-46022.719	-58085.102	-212638.92	-44.0765	-54.113819	-10.46773	-9.3162498	10.46773	9.3162498	1.89739	-0.16508999	7.429172	22.785137	194.19321	335.47723	194.19321	335.47723	1	1	1	1	0	0	0	0	1	2	0	6	8	20	2	1	3	3	4	11	0	7	14	31.909237	1.75	1.5954618	1	8	0	0	0	4	9	0	2	1	1	2	0	0	0	2.5914834	2.2813592	-2.1379642	-2.259567	-0.31579185	-0.60869431	0.40320349	0.61790943	2.0384004	2.2241788	-2.6329503	-2.4582722	-0.17610484	-0.52005011	0.56216198	0.67466301	1.6682646	2.3450496	-1.8067821	-1.9693396	-0.19246057	-0.4403376	0.47269744	0.78541851	2.3447669	2.5315619	4.010828	12.052863	0	2	0	0.18181819	0	6	7	20	1	1	3	11	2	2	0	2	0	0.18181819	6	13	0	0	3.5773504	8.2675848	2.0629489	6.203248	0.5	4.809401	0.57735026	5.5604777	1.7320508	5.236382	0.78147441	3.1765389	0	2.0713673	0	2.9663265	0	0	0	0	1.0944146	1.0443177	0.87231392	0.7401346	2	7	-71.78447	11.421377	0.69801503	3.6022806	-86.894409	-15.469931	-87.019417	-4.0764575	-9.47E-15	3.76E-14	0	0	1.51E+11	3.32E+09	0.10367411	-5.5599508	1.51E+11	3.32E+09	-15.259111	-11.852871	2.2395146	4.2032394	4.2857537	10.610707	12.297415	7.6923141	-0.12500209	11.393473	-0.80921364	-0.81698471	-0.32096618	-0.42801765	0.09475667	0.055204235	1.4200815	2.0724409	-1.3836591	-1.3703341	-0.28694099	-0.3240791	0.28531954	0.14551947	1.2404913	2.1824493	-0.43550014	-0.48338148	-0.17033789	-0.20907372	0.14837369	0.16667524	1.6667864	2.3612549	0	0.010801971	3.5165505	2.8965302	8.6262703	7.5536389	0	3.0559096	-1.9121016	0.91999841	-1.9121016	0.91999841	1.014544	-1.4228939	0	0	1.2915162	4.4672742	1.4717567	4.2477112	0	0	14	14	14	14	1	1	0	0	4	9.090909	1.3333334	4.1326532	0	2.5	2.0793173	6.1692924	0.48500621	2.6813617	0	1.557312	0.25212047	1.5038276	3	3	4	2	0	0	-1.525	0.80500001	0.18369	-1.68738	3.9290001	2.9642148	-21254.354	-46151.426	-58301.098	-211369.16	-39.593849	-49.903641	-10.52407	-9.2033005	10.52407	9.2033005	1.9975899	-0.37575999	1.3212218	4.2512074	0	0.45691699	0.14604449	0.54308301	0.85708708	0	6	0	1	0	2	0	0	0.95232701	1.1375433	-0.95232701	-1.1375433	0.32661778	0.21933587	0.36982423	0.32162181	0	27.206198	0	38.316223	0	0	34.476051	17.238026	0	12.949531	0	0	17.440542	0	0	49.019615	0	0	0	0	0	13.566921	0	0	13.566921	13.302238	9.1548758	0.43759245	0.78697503	0.34104085	0.42843127	0.34104085	0.1356919	0.56240755	0.21302497	0.65895915	0.57156873	0.2213667	0.077333078	34.476051	131.78006	26.86916	71.741409	26.86916	22.721796	44.309704	35.671326	51.916595	95.709976	17.440542	12.949531	0.5	0.42857143	1	0.75	4.0690012	2.9696717	-18418.488	-42333.941	-54687.426	-207259.55	-40.958118	-52.806019	-9.6176004	-9.3819904	9.6176004	9.3819904	1.06136	-0.28814	92.545364	1021.5976	42.285549	148.96545	50.259815	874.22925	92.545364	1020.0005	42.285713	240.87384	50.259651	779.1087	0	1.6150984	78.785751	167.45139	78.785751	167.45139	1	4	0	0	1.241364	2.5996466	0	1	0.5	0.81818181	-0.97619998	0.79409999	65.794373	43.897076	4.8299561	5.2587838	0	0	0	0	0	27.047791	0	35.383869	0	0	0	70.572739	0	0	23.862217	5.2434282	1.37708	4.1511898	23.862217	23.862217	0	10.999887	0	0	0	8.4290028	65.794373	32.897186	0	70.572739	4.8299561	5.2587838	0	35.383869	1.3233166	2.6823459	0.88300943	1.248961	0	0.27878299	69.110001	52.32	0.95443398	0.68403846	2.5849626	4.4594316	1	2.5410447	3.5032582	6.5738969	78.785751	167.45139	68.846771	204.23987	54.875	144.75	80.598656	171.24382	13.566921	16.070677	35.484978	17.742489	0	109.55946	17.440542	12.949531	49.051899	33.813168	1.0510889	5.7777185	0.058080036	0.19744363	3.6260037	2.9825158	3.24737	2.3541722	2.1177037	1.4364007	1.2700765	0.55877298	0.74530107	0.23032868	0.42319623	0.086978264	0.15753783	0.033950612	0.022293493	0.004726995	160	443.375	88.375	259.25	61.625	192.75	52.75	160.75	44.25	135.75	35.75	101.875	24.875	65.5	10.125	39.625	6.0827627	0.5	6.1032777	0.5	0.5	0.70710677	0.5	0.5	6.0207973	0.5	6.041523	0.70710677	-1.8038125	-2.1104138	-1.7959676	-2.1099284	-1.7723337	-2.0933106	-6.5502734	-6.4074283	-6.4567666	-6.3240848	-6.4242721	-6.3221684	1.1152741	1.1757103	103.375	168.875	116.875	204.875	86.375	141	47.375	45.5	26.125	17.125	14.5	7.875	5.375	2.5	1.25	0.5	0.75253552	0.11997406	0.42654029	0.052099533	0.71603978	0.69625354	0.68768656	0.69731128	0.69228089	0.99574584	0.70393401	1.2582181	0.66050524	1.4440287	0.64162123	0.87712914	0.59400856	0.088403128	0.58319503	0.41167235	0.029620131	0.82210129	0.13055034	1.6333593	0.27649602	2.3517029	0.41941118	3.4187515	0.36079371	4.7999978	0.35951421	5.8536463	0.73241502	6.1035085	1.5174339	6.0469999	1.0341116	1.2733648	167.77686	298.0293	173.5	379.5	570.75	765.625	394.125	449.875	217.75	206.625	97.875	65.5	46.375	23.125	22.5	8.375	7.5	2.5	1.375	0.5	467.375	596.75	277.25	245	131.375	65.625	50.5	20	20.25	6	8	0.5	2.125	0.125	60.056	151.16499	9	162	0	13	12	50
Urea	2-methylbenzamide	No	OP	O=C(N)N	O=C(N)c1c(C)cccc1	4.1339998	3.3556333	-21170.973	-38641.793	-58085.102	-181376.33	-44.0765	-22.184971	-10.46773	-9.5841103	10.46773	9.5841103	1.89739	-0.076520003	7.429172	21.983137	194.19321	316.92264	194.19321	316.92264	1	1	1	1	0	0	0	0	1	1	0	6	8	19	2	1	3	2	4	10	0	7	14	28.181297	1.75	1.4832262	1	8	0	0	0	4	9	0	2	1	1	1	0	0	0	2.5914834	2.4522195	-2.1379642	-2.2949464	-0.31579185	-0.52643955	0.40320349	0.58827847	2.0384004	2.2725887	-2.6329503	-2.4642794	-0.17610484	-0.42567736	0.56216198	0.6819995	1.6682646	2.3768928	-1.8067821	-2.0001154	-0.19246057	-0.3971394	0.47269744	0.72206765	2.3447669	2.5794847	4.010828	10.136863	0	1	0	0.1	0	6	7	19	1	1	3	10	2	2	0	1	0	0.1	6	12	0	0	3.5773504	7.5604777	2.0629489	5.7949996	0.5	4.809401	0.57735026	5.5604777	1.7320508	4.7152143	0.78147441	3.0701497	0	2.5773504	0	3.5605135	0	0	0	0	1.0944146	0.98571372	0.87231392	0.6982491	2	5	-71.78447	9.7442207	0.69801503	2.2760367	-86.894409	-11.468521	-87.019417	-3.2829742	-9.47E-15	0.000135167	0	0	1.51E+11	2.68E+11	0.10367411	-2.0331864	1.51E+11	2.68E+11	-15.259111	-11.72131	2.2395146	4.0835924	4.2857537	6.7316403	12.297415	6.6674309	-0.12500209	8.1855469	-0.80921364	-0.81704086	-0.32096618	-0.34146017	0.09475667	0.060865533	1.4200815	2.103482	-1.3836591	-1.3703308	-0.28694099	-0.22331063	0.28531954	0.1405925	1.2404913	2.1954825	-0.43550014	-0.4791854	-0.17033789	-0.18358403	0.14837369	0.16048983	1.6667864	2.3959639	0	0.041193821	3.5165505	1.9822016	8.6262703	6.4323268	0	1.8845091	-1.9121016	1.4805064	-1.9121016	1.4805064	1.014544	-1.6933185	0	0	1.2915162	4.2678919	1.4717567	4.040843	0	0	14	14	14	14	1	1	0	0	4	8.1000004	1.3333334	3.4082839	0	1.9911112	2.0793173	5.2554688	0.48500621	2.0894046	0	1.1643749	0.25212047	1.09808	3	2	4	2	0	0	-1.525	1.145	0.18369	-2.11092	3.9290001	3.5351949	-21254.354	-38732.316	-58301.098	-180127.56	-39.593849	-20.58934	-10.52407	-9.59478	10.52407	9.59478	1.9975899	-0.18227001	1.3212218	4.0626645	0	0.45691699	0.35455284	0.54308301	0.68002295	0	6	0	1	0	1	0	0	0.95232701	0.94060105	-0.95232701	-0.94060105	0.32661778	0.26552799	0.36982423	0.38895503	0	15.004698	0	17.061544	0	0	34.476051	17.238026	0	12.949531	0	0	17.440542	0	0	33.211121	0	36.764713	0	0	0	13.566921	0	0	13.566921	13.302238	6.6511192	0.43759245	0.78243309	0.34104085	0.59163827	0.34104085	0.13262282	0.56240755	0.21756692	0.65895915	0.40836176	0.2213667	0.084944107	34.476051	119.2801	26.86916	90.193871	26.86916	20.21804	44.309704	33.167572	51.916595	62.253799	17.440542	12.949531	0.5	0.40000001	1	0.66666669	4.0690012	3.375421	-18418.488	-35571.645	-54687.426	-176212.33	-40.958118	-22.473249	-9.6176004	-9.6924801	9.6176004	9.6924801	1.06136	-0.080159999	92.545364	640.38373	42.285549	223.19135	50.259815	428.07513	92.545364	629.50098	42.285713	270.05072	50.259651	357.47525	0	12.857742	78.785751	152.44768	78.785751	152.44768	1	3	0	0	1.241364	2.1766391	0	1	0.5	0.1	-0.97619998	1.09392	65.794373	32.897186	4.8299561	5.2587838	0	0	0	0	0	30.233366	0	0	0	0	0	70.572739	0	0	23.862217	33.326015	1.37708	3.9696901	23.862217	23.862217	0	0	0	0	0	6.37115	65.794373	32.897186	0	70.572739	4.8299561	5.2587838	0	33.326015	1.3233166	1.934359	0.88300943	1.6966461	0	0.39260253	69.110001	43.09	0.95443398	0.72192812	2.5849626	4.321928	1	2.1508632	3.5032582	6.3392239	78.785751	152.44768	68.846771	193.57848	54.875	137.125	80.598656	161.5265	13.566921	13.566921	35.484978	17.742489	0	97.059509	17.440542	12.949531	49.051899	31.30941	1.0510889	5.5076456	0.058080036	0.24896024	3.6260037	2.9334712	3.24737	2.1369221	2.1177037	1.086759	1.2700765	0.48707041	0.74530107	0.22500554	0.42319623	0.093774132	0.15753783	0.036886763	0.022293493	0.007750335	160	443.75	88.375	248.5	61.625	188.625	52.75	166.875	44.25	143.125	35.75	116.875	24.875	61.25	10.125	27.125	6.0827627	0.5	6.1032777	0.5	0.5	0.70710677	0.5	0.70710677	6.0207973	0.5	6.041523	0.5	-1.8038125	-2.1767681	-1.7959676	-2.1647606	-1.7723337	-2.1616585	-6.5502734	-6.4895892	-6.4567666	-6.4377151	-6.4242721	-6.4141817	1.1152741	1.1453627	103.375	130.75	116.875	146.5	86.375	86.625	47.375	33.875	26.125	14.375	14.5	6.375	5.375	2.75	1.25	0.5	0.75253552	0.11398277	0.42654029	0.046441946	0.71603978	1.0956171	0.68768656	0.9639799	0.69228089	1.0772038	0.70393401	1.3586004	0.66050524	1.5964013	0.64162123	1.5651569	0.59400856	0.63523316	0.58319503	0.51671469	0.029620131	0.77928686	0.13055034	2.1253989	0.27649602	3.1520483	0.41941118	3.8580523	0.36079371	4.4489665	0.35951421	5.0633683	0.73241502	5.224546	1.5174339	5.0328765	1.0341116	1.2822367	167.77686	279.39459	173.5	358.25	570.75	679.625	394.125	359.25	217.75	157.5	97.875	56	46.375	21.5	22.5	7.75	7.5	2.75	1.375	0.5	467.375	548.875	277.25	212.75	131.375	70.875	50.5	22.125	20.25	7.125	8	1.375	2.125	0.125	60.056	135.166	9	114	0	12	12	46
Urea	3-methylbenzamide	No	OP	O=C(N)N	O=C(N)c1cc(C)ccc1	4.1339998	3.3975573	-21170.973	-38642.844	-58085.102	-178162.97	-44.0765	-23.237789	-10.46773	-9.6496096	10.46773	9.6496096	1.89739	-0.17439	7.429172	21.983137	194.19321	320.50458	194.19321	320.50458	1	1	1	1	0	0	0	0	1	1	0	6	8	19	2	1	3	2	4	10	0	7	14	28.181297	1.75	1.4832262	1	8	0	0	0	4	9	0	2	1	1	1	0	0	0	2.5914834	2.3725212	-2.1379642	-2.2890062	-0.31579185	-0.57894164	0.40320349	0.6277042	2.0384004	2.2538128	-2.6329503	-2.459646	-0.17610484	-0.47437739	0.56216198	0.69100052	1.6682646	2.3759024	-1.8067821	-1.992982	-0.19246057	-0.43203786	0.47269744	0.77357233	2.3447669	2.564034	4.010828	10.136863	0	1	0	0.1	0	6	7	19	1	1	3	10	2	2	0	1	0	0.1	6	12	0	0	3.5773504	7.5604777	2.0629489	5.7949996	0.5	4.809401	0.57735026	5.5604777	1.7320508	4.6983771	0.78147441	3.0641665	0	2.5713673	0	3.5436769	0	0	0	0	1.0944146	0.96289223	0.87231392	0.6982491	2	5	-71.78447	1.9848717	0.69801503	2.1835983	-86.894409	-15.04337	-87.019417	-9.5909004	-9.47E-15	6.37E-15	0	0	1.51E+11	6.33E+11	0.10367411	-3.3202224	1.51E+11	6.33E+11	-15.259111	-12.476346	2.2395146	3.9855051	4.2857537	5.2123423	12.297415	5.4066691	-0.12500209	5.4524698	-0.80921364	-0.81707257	-0.32096618	-0.36714935	0.09475667	0.069303557	1.4200815	2.090143	-1.3836591	-1.3703432	-0.28694099	-0.24521233	0.28531954	0.1510638	1.2404913	2.1883729	-0.43550014	-0.47907156	-0.17033789	-0.20004645	0.14837369	0.17579947	1.6667864	2.3837216	0	0.015019448	3.5165505	1.9816669	8.6262703	6.4235063	0	1.8736858	-1.9121016	1.4830941	-1.9121016	1.4830941	1.014544	-1.6928421	0	0	1.2915162	4.2678924	1.4717567	4.040843	0	0	14	14	14	14	1	1	0	0	4	8.1000004	1.3333334	3.4082839	0	2.2857144	2.0793173	5.2554688	0.48500621	2.0894046	0	1.336655	0.25212047	1.09808	3	2	4	2	0	0	-1.525	1.184	0.18369	-2.11092	3.9290001	3.4425669	-21254.354	-38729.516	-58301.098	-177262.45	-39.593849	-17.79425	-10.52407	-9.6228704	10.52407	9.6228704	1.9975899	-0.39816001	1.3212218	4.0589261	0	0.45691699	0.26342458	0.54308301	0.74091768	0	6	0	1	0	1	0	0	0.95232701	0.93862975	-0.95232701	-0.93862975	0.32661778	0.26582408	0.36982423	0.38977951	0	15.004698	0	17.061544	0	0	34.476051	17.238026	0	12.949531	0	0	17.440542	0	0	45.466026	0	24.509808	0	0	0	13.566921	0	0	13.566921	13.302238	6.6511192	0.43759245	0.78243309	0.34104085	0.59163827	0.34104085	0.13262282	0.56240755	0.21756692	0.65895915	0.40836176	0.2213667	0.084944107	34.476051	119.2801	26.86916	90.193871	26.86916	20.21804	44.309704	33.167572	51.916595	62.253799	17.440542	12.949531	0.5	0.40000001	1	0.66666669	4.0690012	3.3851993	-18418.488	-35572.828	-54687.426	-173424.64	-40.958118	-23.6556	-9.6176004	-9.6903696	9.6176004	9.6903696	1.06136	-0.31608999	92.545364	729.42969	42.285549	191.73344	50.259815	539.27649	92.545364	727.84949	42.285713	213.15866	50.259651	514.69073	0	1.5803201	78.785751	152.44768	78.785751	152.44768	1	3	0	0	1.241364	2.3230469	0	1	0.5	0.1	-0.97619998	1.09392	65.794373	32.897186	4.8299561	5.2587838	0	0	0	0	0	30.233366	0	0	0	0	0	70.572739	0	0	23.862217	33.326015	1.37708	3.9696901	23.862217	23.862217	0	0	0	0	0	6.37115	65.794373	32.897186	0	70.572739	4.8299561	5.2587838	0	33.326015	1.3233166	2.343612	0.88300943	1.432463	0	0.28721869	69.110001	43.09	0.95443398	0.72192812	2.5849626	4.321928	1	2.2245147	3.5032582	6.3255587	78.785751	152.44768	68.846771	193.57848	54.875	140.375	80.598656	162.81767	13.566921	13.566921	35.484978	17.742489	0	97.059509	17.440542	12.949531	49.051899	31.30941	1.0510889	5.8931985	0.058080036	0.22512236	3.6260037	2.9285431	3.24737	2.0772357	2.1177037	1.1664014	1.2700765	0.48307699	0.74530107	0.22631633	0.42319623	0.091122448	0.15753783	0.037723511	0.022293493	0.002318737	160	439.625	88.375	255.25	61.625	194	52.75	170.875	44.25	147	35.75	104	24.875	58.375	10.125	31.875	6.0827627	6.5	6.1032777	0.5	0.5	6.5192022	0.5	0.5	6.0207973	0.5	6.041523	1	-1.8038125	-2.0950401	-1.7959676	-2.0781298	-1.7723337	-2.0758641	-6.5502734	-6.4584117	-6.4567666	-6.4049492	-6.4242721	-5.9722304	1.1152741	1.1572834	103.375	135.125	116.875	145.375	86.375	101.75	47.375	38.5	26.125	16.25	14.5	7.25	5.375	3	1.25	0.25	0.75253552	0.11340206	0.42654029	0.045354791	0.71603978	1.1332322	0.68768656	1.0308877	0.69228089	1.256081	0.70393401	1.5414611	0.66050524	1.802081	0.64162123	1.5866282	0.59400856	0.74815756	0.58319503	0.46073383	0.029620131	0.91160041	0.13055034	2.3083344	0.27649602	3.3034763	0.41941118	4.1188235	0.36079371	4.6437812	0.35951421	5.2100401	0.73241502	5.532908	1.5174339	5.4720721	1.0341116	1.2791324	167.77686	286.81549	173.5	366.875	570.75	691.75	394.125	368.375	217.75	167.5	97.875	57.375	46.375	22	22.5	7.75	7.5	3	1.375	0.25	467.375	556.625	277.25	223	131.375	65.75	50.5	18.875	20.25	5.75	8	0.5	2.125	0.125	60.056	135.166	9	117	0	11	12	46
Urea	4-methylbenzamide	No	OP	O=C(N)N	O=C(N)c1ccc(C)cc1	4.1339998	3.805017	-21170.973	-38643.016	-58085.102	-177404.09	-44.0765	-23.245331	-10.46773	-9.65347	10.46773	9.65347	1.89739	-0.21768001	7.429172	21.983137	194.19321	321.11249	194.19321	321.11249	1	1	1	1	0	0	0	0	1	1	0	6	8	19	2	1	3	2	4	10	0	7	14	28.181297	1.75	1.4832262	1	8	0	0	0	4	9	0	2	1	1	1	0	0	0	2.5914834	2.3101141	-2.1379642	-2.2873402	-0.31579185	-0.64700824	0.40320349	0.69764048	2.0384004	2.2483799	-2.6329503	-2.4589057	-0.17610484	-0.53807992	0.56216198	0.69487619	1.6682646	2.3756328	-1.8067821	-1.9910978	-0.19246057	-0.47558349	0.47269744	0.85431087	2.3447669	2.5595021	4.010828	10.136863	0	1	0	0.1	0	6	7	19	1	1	3	10	2	2	0	1	0	0.1	6	12	0	0	3.5773504	7.5604777	2.0629489	5.7949996	0.5	4.809401	0.57735026	5.5604777	1.7320508	4.6983771	0.78147441	3.0641665	0	2.5713673	0	3.5436769	0	0	0	0	1.0944146	0.96289223	0.87231392	0.6982491	2	6	-71.78447	1.7620943	0.69801503	2.2089384	-86.894409	-15.279956	-87.019417	-9.8216419	-9.47E-15	4.26E-14	0	0	1.51E+11	3.92E+09	0.10367411	-1.7270333	1.51E+11	3.92E+09	-15.259111	-12.511865	2.2395146	3.9617312	4.2857537	5.1879759	12.297415	5.4130669	-0.12500209	5.4583135	-0.80921364	-0.8170014	-0.32096618	-0.38691753	0.09475667	0.080421023	1.4200815	2.0835216	-1.3836591	-1.3703294	-0.28694099	-0.26386139	0.28531954	0.16445385	1.2404913	2.1845284	-0.43550014	-0.47882202	-0.17033789	-0.21605732	0.14837369	0.19305076	1.6667864	2.3775785	0	0.013499177	3.5165505	1.9816463	8.6262703	6.4246197	0	1.8747274	-1.9121016	1.4827996	-1.9121016	1.4827996	1.014544	-1.6924021	0	0	1.2915162	4.2678924	1.4717567	4.040843	0	0	14	14	14	14	1	1	0	0	4	8.1000004	1.3333334	3.4082839	0	2.2857144	2.0793173	5.2554688	0.48500621	2.0894046	0	1.336655	0.25212047	1.09808	3	2	4	2	0	0	-1.525	1.147	0.18369	-2.11092	3.9290001	3.4966872	-21254.354	-38729.77	-58301.098	-176482.55	-39.593849	-18.04668	-10.52407	-9.6500702	10.52407	9.6500702	1.9975899	-0.46908	1.3212218	4.0589261	0	0.45691699	0.17617375	0.54308301	0.82792163	0	6	0	1	0	1	0	0	0.95232701	0.93841612	-0.95232701	-0.93841612	0.32661778	0.26587591	0.36982423	0.38986835	0	15.004698	0	17.061544	0	0	34.476051	17.238026	0	12.949531	0	0	17.440542	0	0	43.257484	0	26.718348	0	0	0	13.566921	0	0	13.566921	13.302238	6.6511192	0.43759245	0.78243309	0.34104085	0.59163827	0.34104085	0.13262282	0.56240755	0.21756692	0.65895915	0.40836176	0.2213667	0.084944107	34.476051	119.2801	26.86916	90.193871	26.86916	20.21804	44.309704	33.167572	51.916595	62.253799	17.440542	12.949531	0.5	0.5	1	1	4.0690012	3.7616386	-18418.488	-35572.949	-54687.426	-172734.45	-40.958118	-23.77895	-9.6176004	-9.6449203	9.6176004	9.6449203	1.06136	-0.34959999	92.545364	773.29382	42.285549	135.95567	50.259815	638.9184	92.545364	771.71356	42.285713	253.41277	50.259651	518.30072	0	1.5803201	78.785751	152.44768	78.785751	152.44768	1	3	0	0	1.241364	2.3918753	0	1	0.5	0.1	-0.97619998	1.09392	65.794373	32.897186	4.8299561	5.2587838	0	0	0	0	0	30.233366	0	0	0	0	0	70.572739	0	0	23.862217	33.326015	1.37708	3.9696901	23.862217	23.862217	0	0	0	0	0	6.37115	65.794373	32.897186	0	70.572739	4.8299561	5.2587838	0	33.326015	1.3233166	2.4720409	0.88300943	1.3010706	0	0.28721645	69.110001	43.09	0.95443398	0.72192812	2.5849626	4.321928	1	2.3442218	3.5032582	6.3056221	78.785751	152.44768	68.846771	193.57848	54.875	140.375	80.598656	162.1768	13.566921	13.566921	35.484978	17.742489	0	97.059509	17.440542	12.949531	49.051899	31.30941	1.0510889	6.2479401	0.058080036	0.23329835	3.6260037	2.9396281	3.24737	2.1289504	2.1177037	1.164983	1.2700765	0.48218927	0.74530107	0.22758242	0.42319623	0.094376348	0.15753783	0.038869463	0.022293493	0.003747573	160	446.5	88.375	259.75	61.625	195.75	52.75	173.25	44.25	152.875	35.75	114.625	24.875	67.75	10.125	36	6.0827627	2.0615528	6.1032777	0.5	0.5	1.5811388	0.5	0.5	6.0207973	0.5	6.041523	0.70710677	-1.8038125	-2.0697124	-1.7959676	-2.0691376	-1.7723337	-2.0578001	-6.5502734	-6.3207417	-6.4567666	-6.2385993	-6.4242721	-5.9944386	1.1152741	1.162964	103.375	143.25	116.875	150.625	86.375	99.875	47.375	36.75	26.125	16.125	14.5	8	5.375	3.25	1.25	0.25	0.75253552	0.11302682	0.42654029	0.05050505	0.71603978	1.1418591	0.68768656	1.1099908	0.69228089	1.4421363	0.70393401	1.7202605	0.66050524	1.9524918	0.64162123	1.4032946	0.59400856	0.52573556	0.58319503	0.54823792	0.029620131	0.93121225	0.13055034	2.3865438	0.27649602	3.502857	0.41941118	4.3332839	0.36079371	4.8114443	0.35951421	5.4735327	0.73241502	5.5899043	1.5174339	5.3257923	1.0341116	1.26926	167.77686	286.58432	173.5	363.75	570.75	701.375	394.125	377.625	217.75	166.125	97.875	56.375	46.375	22.125	22.5	8.75	7.5	3.25	1.375	0.25	467.375	558.125	277.25	227	131.375	66.25	50.5	19.625	20.25	6	8	0.75	2.125	0.125	60.056	135.166	9	120	0	11	12	46
Benzamide	2-nitrobenzoic acid	Yes	OP	O=C(N)c1ccccc1	O=[N+]([O-])c1c(C(=O)O)cccc1	3.5828784	6.3540125	-35048.418	-56506.293	-149249.41	-253935.31	-15.60645	-56.293678	-9.9405003	-10.89665	9.9405003	10.89665	-0.2142	-1.31308	18.889551	19.961966	291.79977	315.18402	291.79977	315.18402	1	1	1	1	0	0	0	0	1	2	6	6	16	17	1	2	2	4	9	12	6	7	24.697031	30.225744	1.5435644	1.7779849	7	7	0	0	0	7	5	0	1	1	1	4	0	0	0	2.2906082	2.5854459	-2.1963778	-2.1301708	-0.64762491	-0.58933073	0.69884193	0.65857124	2.1785934	2.2703171	-2.4580374	-2.1223109	-0.53807992	-0.50704771	0.76804841	0.7210108	2.265321	2.3255181	-1.8703184	-1.8805166	-0.49986199	-0.43030608	0.85431087	0.7895571	2.5005538	2.5042048	7.950449	7.6800351	1	2	0.11111111	0.16666667	6	6	16	17	1	2	9	12	2	1	1	2	0.11111111	0.16666667	9	9	0	0	6.6902347	9.1378279	4.8723497	5.9285731	3.8867514	3.809401	4.6902347	4.5604777	4.3045306	5.6258979	2.6534829	3.0938363	2.1606836	2.0773504	3.1498299	2.9831634	0	0	0	0	0.98788172	1.2310865	0.71616614	0.89415747	5	5	4.8845725	20.702192	1.9415036	7.2294078	-10.977826	-14.847375	-5.9625802	-1.4736782	3.92E-14	0.000189208	0	0	1.26E+10	1.69E+12	-1.4759426	-4.4527168	1.26E+10	1.69E+12	-12.139908	-14.593345	3.935123	3.2006845	4.503438	18.743385	4.9705257	11.745589	5.0152464	13.373696	-0.8169657	-0.72897232	-0.3876867	-0.46389544	0.080098078	0.12072768	1.9705637	2.0788631	-1.3703277	-0.85474324	-0.26386139	-0.31031492	0.16445385	0.18724751	2.0601146	2.1476982	-0.42881867	-0.49113667	-0.21605732	-0.21994182	0.19305076	0.23353656	2.2698753	2.3203974	0	0.030673778	1.981679	5.0317793	6.3138399	5.4978933	1.7640638	2.5286608	0.98498118	1.2734691	0.98498118	1.5423065	-1.3489712	-2.0915129	0	0	4.2678924	5.4038501	3.5864575	4.1094437	0	-0.99922603	14	3.8890491	14	14	1	1.0063382	0	4.2709265	7.1111112	10.083333	3.2396693	4.296875	2	2.4930749	4.359375	6.7430162	1.8443956	2.7548637	1.0576172	1.5457405	0.89337915	1.5480075	2	5	2	1	0	0	0.84899998	1.516	-1.637	-2.14451	3.4696252	5.8332024	-35118.898	-56673.402	-148654.45	-252318.98	-10.21253	-48.662449	-9.7223301	-10.63893	9.7223301	10.63893	-0.38657999	-1.2446899	3.6122785	3.9593544	1	0.2423071	0.50363976	0.75769293	0.56691289	6	6	1	1	1	2	0	0	0.91635817	1.2613411	-0.91635817	-1.2613411	0.27227566	0.23611037	0.39925298	0.25950474	2.2085397	12.254904	21.326929	21.089579	0	2.2085397	17.238026	0	12.949531	10.324173	0	21.408051	0	0	24.509808	12.254904	36.764713	24.509808	0	0	0	0	0	13.566921	47.497971	6.6511192	7.7675405	0.75470603	0.4539279	0.60268617	0.57766032	0.14952448	0.34689355	0.24529399	0.54607213	0.39731386	0.42233968	0.095769517	0.19917855	102.04801	72.317734	81.492561	92.03022	20.21804	55.265511	33.167572	86.997734	53.723026	67.285248	12.949531	31.732224	0.40000001	0.40000001	0.66666669	0.66666669	3.5363259	6.0714993	-32120.346	-51663.715	-144858.78	-246172.5	-14.24941	-68.8899	-9.7192402	-10.9046	9.7192402	10.9046	-0.3565	-1.28169	547.414	852.42932	132.6423	414.6886	414.77173	466.78662	547.414	823.38336	187.19283	384.44003	360.22119	436.20477	0	31.784515	135.21559	159.31546	135.21559	159.31546	3	3	0	1	2.1257684	2.2584734	1	1	0.77777779	0	0.78549999	1.293	32.897186	0	5.2587838	14.83108	0	0	0	76.320236	27.047791	27.047791	0	0	0	0	88.215919	70.572739	0	0	0	2.7567475	3.49599	4.0055699	23.862217	30.947832	0	0	0	76.320236	3.185575	3.185575	32.897186	2.7567475	88.215919	70.572739	5.2587838	7.7454643	0	0	2.0884802	1.9347379	1.3637531	1.6330873	0	0.33884865	43.09	83.120003	0.7642045	0.65002245	4.1699252	4.5849624	2.1498685	2.2819316	6.0047355	6.8899331	135.21559	159.31546	169.14929	186.90221	122.625	135.75	143.35741	162.56578	13.566921	0	17.742489	0	81.251015	76.170105	12.949531	48.639549	31.30941	27.133842	5.5645456	4.733634	0.22126512	0.14361867	3.0162053	2.9683447	2.225029	2.4274874	1.2399701	1.6398383	0.52600658	0.84196991	0.24951576	0.32915705	0.10494523	0.073528334	0.04138013	0.003252617	0.007735466	0	407.875	418.5	230.25	226.25	171.125	163.375	151	132.375	133.125	111.625	106.375	85.75	57.5	47.625	28.625	24.125	0.5	7.0887237	0.5	6.8738637	0.70710677	0.70710677	0.5	0.5	0.5	0.70710677	0.70710677	0.5	-2.0550275	-2.2728889	-2.0452516	-2.2499936	-2.0176575	-2.2314031	-6.5519905	-5.4909844	-6.4989204	-5.2129159	-6.3775163	-4.9392242	1.1436747	1.1661441	138.75	191.625	153	283	98.875	231.875	37.875	91.5	17.5	28.25	8.5	7	2.75	0.25	0.625	0	0.13659605	0.17750573	0.060430463	0.052880075	1.1639383	1.4815019	1.0502779	1.5059248	1.256036	1.6592076	1.5209334	2.1005094	1.7284094	2.3891401	1.6591485	2.4459577	0.48412427	1.637305	0.57964581	0.90588033	0.84414506	0.45692596	2.2119999	1.4336166	3.129159	2.0111544	3.9019454	2.5311062	4.3117752	3.0805688	4.9433846	4.1225567	5.2311964	4.9418616	5.2143526	0	1.2410296	1.2744392	260.56995	291.3046	323.375	371.25	663.625	769.375	360.875	482.625	163.875	260	56.25	95.375	23.375	29	9.125	7	2.75	0.25	0.625	0	524.875	577.75	207.875	199.625	65	28.125	18.375	3.875	5.875	0.75	0.625	0	0	0	121.139	167.12	88	188	9	16	40	56
Benzamide	3-nitrobenzoic acid	Yes	OP	O=C(N)c1ccccc1	O=[N+]([O-])c1cc(C(=O)O)ccc1	3.5828784	3.3179007	-35048.418	-56512.535	-149249.41	-246337.03	-15.60645	-62.5326	-9.9405003	-10.97054	9.9405003	10.97054	-0.2142	-1.46244	18.889551	19.961966	291.79977	319.88965	291.79977	319.88965	1	1	1	1	0	0	0	0	1	2	6	6	16	17	1	2	2	4	9	12	6	7	24.697031	30.225744	1.5435644	1.7779849	7	7	0	0	0	7	5	0	1	1	1	4	0	0	0	2.2906082	2.4419808	-2.1963778	-2.1325345	-0.64762491	-0.60297489	0.69884193	0.66774911	2.1785934	2.246711	-2.4580374	-2.1157587	-0.53807992	-0.52026588	0.76804841	0.73094034	2.265321	2.3240469	-1.8703184	-1.8773893	-0.49986199	-0.44095275	0.85431087	0.80073094	2.5005538	2.4975996	7.950449	7.6800351	1	2	0.11111111	0.16666667	6	6	16	17	1	2	9	12	2	1	1	2	0.11111111	0.16666667	9	9	0	0	6.6902347	9.1378279	4.8723497	5.9285731	3.8867514	3.809401	4.6902347	4.5604777	4.3045306	5.6090608	2.6534829	3.0878534	2.1606836	2.0713673	3.1498299	2.9663265	0	0	0	0	0.98788172	1.2276951	0.71616614	0.89415747	5	6	4.8845725	30.820707	1.9415036	7.124001	-10.977826	2.9053838	-5.9625802	12.996028	3.92E-14	-1.11E-14	0	0	1.26E+10	5.45E+11	-1.4759426	-3.4078498	1.26E+10	5.45E+11	-12.139908	-12.262068	3.935123	3.0656977	4.503438	13.737476	4.9705257	7.6349802	5.0152464	10.090644	-0.8169657	-0.71262687	-0.3876867	-0.46935239	0.080098078	0.14153688	1.9705637	2.0649443	-1.3703277	-0.85437024	-0.26386139	-0.35036027	0.16445385	0.19577299	2.0601146	2.1428103	-0.42881867	-0.49121353	-0.21605732	-0.22698547	0.19305076	0.23925696	2.2698753	2.3130014	0	0	1.981679	5.1219287	6.3138399	5.8744531	1.7640638	2.9842839	0.98498118	1.1375784	0.98498118	1.4041466	-1.3489712	-2.000941	0	0	4.2678924	5.3978744	3.5864575	4.1086416	0	-0.99786597	14	4.3301258	14	14	1	1.0153724	0	3.6662633	7.1111112	10.083333	3.2396693	4.296875	2	2.7777777	4.359375	6.7430162	1.8443956	2.7548637	1.0576172	1.7222602	0.89337915	1.5480075	2	5	2	1	0	0	0.84899998	1.5549999	-1.637	-2.14451	3.4696252	4.4463406	-35118.898	-56674.18	-148654.45	-244828.23	-10.21253	-49.441441	-9.7223301	-10.68432	9.7223301	10.68432	-0.38657999	-1.50894	3.6122785	3.955616	1	0.2423071	0.24543263	0.75769293	0.75456738	6	6	1	1	1	2	0	0	0.91635817	1.2066463	-0.91635817	-1.2066463	0.27227566	0.2415372	0.39925298	0.27140298	2.2085397	24.509808	21.326929	23.298119	0	0	17.238026	0	12.949531	10.324173	0	21.408051	0	0	24.509808	12.254904	36.764713	12.254904	0	0	0	0	0	13.566921	47.497971	6.6511192	7.7675405	0.75470603	0.4539279	0.60268617	0.50073808	0.14952448	0.34689355	0.24529399	0.54607213	0.39731386	0.49926195	0.095769517	0.19917855	102.04801	72.317734	81.492561	79.775314	20.21804	55.265511	33.167572	86.997734	53.723026	79.540146	12.949531	31.732224	0.40000001	0.5	0.66666669	1	3.5363259	3.3706806	-32120.346	-51668.234	-144858.78	-239102.72	-14.24941	-73.060822	-9.7192402	-10.94373	9.7192402	10.94373	-0.3565	-1.4852	547.414	1093.5754	132.6423	268.39908	414.77173	825.17633	547.414	1093.5754	187.19283	271.76022	360.22119	821.81525	0	0	135.21559	159.31546	135.21559	159.31546	3	3	0	1	2.1257684	2.5580566	1	1	0.77777779	0.75	0.78549999	1.293	32.897186	0	5.2587838	14.83108	0	0	0	76.320236	27.047791	27.047791	0	0	0	0	88.215919	70.572739	0	0	0	2.7567475	3.49599	4.0055699	23.862217	30.947832	0	0	0	76.320236	3.185575	3.185575	32.897186	2.7567475	88.215919	70.572739	5.2587838	7.7454643	0	0	2.0884802	2.1152375	1.3637531	1.5793339	0	0	43.09	83.120003	0.7642045	0.65002245	4.1699252	4.5849624	2.1498685	2.4735358	6.0047355	6.8644905	135.21559	159.31546	169.14929	186.90221	122.625	136.125	143.35741	163.06297	13.566921	0	17.742489	0	81.251015	76.170105	12.949531	48.639549	31.30941	27.133842	5.5645456	3.2753377	0.22126512	0.15226351	3.0162053	3.0238528	2.225029	2.639766	1.2399701	1.9439275	0.52600658	0.7341072	0.24951576	0.31604984	0.10494523	0.10906146	0.04138013	0.020932784	0.007735466	0	407.875	460.25	230.25	262.625	171.125	185	151	146.25	133.125	118.5	106.375	93.625	57.5	66.875	28.625	44.75	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.5	0.5	0.5	1	0.70710677	0.5	-2.0550275	-2.3460646	-2.0452516	-2.3408315	-2.0176575	-2.3273988	-6.5519905	-5.8162389	-6.4989204	-5.7057824	-6.3775163	-5.6180167	1.1436747	1.1805353	138.75	219	153	314.375	98.875	246.375	37.875	82.875	17.5	28.75	8.5	10	2.75	1.875	0.625	0	0.13659605	0.15945946	0.060430463	0.068376072	1.1639383	0.70992792	1.0502779	0.65453178	1.256036	0.68254882	1.5209334	0.78135705	1.7284094	0.88077247	1.6591485	0.78107303	0.48412427	0.51429343	0.57964581	0.61047041	0.84414506	0.27809304	2.2119999	0.56661576	3.129159	0.93701535	3.9019454	1.9095407	4.3117752	2.6019382	4.9433846	3.4157531	5.2311964	3.7768512	5.2143526	0	1.2410296	1.2615823	260.56995	296.15588	323.375	373.625	663.625	822.75	360.875	529.125	163.875	276.5	56.25	86.75	23.375	29.5	9.125	10	2.75	1.875	0.625	0	524.875	603.75	207.875	214.75	65	30.125	18.375	3.875	5.875	0.75	0.625	0	0	0	121.139	167.12	88	197	9	15	40	56
Benzamide	4-nitrobenzoic acid	Yes	OP	O=C(N)c1ccccc1	O=[N+]([O-])c1ccc(C(=O)O)cc1	3.5828784	3.4239056	-35048.418	-56511.996	-149249.41	-244269.45	-15.60645	-61.994289	-9.9405003	-10.89753	9.9405003	10.89753	-0.2142	-1.73095	18.889551	19.961966	291.79977	321.18588	291.79977	321.18588	1	1	1	1	0	0	0	0	1	2	6	6	16	17	1	2	2	4	9	12	6	7	24.697031	30.225744	1.5435644	1.7779849	7	7	0	0	0	7	5	0	1	1	1	4	0	0	0	2.2906082	2.3313606	-2.1963778	-2.1332881	-0.64762491	-0.61680239	0.69884193	0.68517178	2.1785934	2.2399044	-2.4580374	-2.1139612	-0.53807992	-0.52472401	0.76804841	0.75765908	2.265321	2.3236077	-1.8703184	-1.8764277	-0.49986199	-0.4641057	0.85431087	0.82216877	2.5005538	2.4956498	7.950449	7.6800351	1	2	0.11111111	0.16666667	6	6	16	17	1	2	9	12	2	1	1	2	0.11111111	0.16666667	9	9	0	0	6.6902347	9.1378279	4.8723497	5.9285731	3.8867514	3.809401	4.6902347	4.5604777	4.3045306	5.6090608	2.6534829	3.0878534	2.1606836	2.0713673	3.1498299	2.9663265	0	0	0	0	0.98788172	1.2154181	0.71616614	0.89415747	5	7	4.8845725	36.625065	1.9415036	7.1043973	-10.977826	9.0390482	-5.9625802	19.180468	3.92E-14	-2.77E-14	0	0	1.26E+10	1.97E+12	-1.4759426	-4.0104113	1.26E+10	1.97E+12	-12.139908	-12.274323	3.935123	3.1228781	4.503438	13.744118	4.9705257	7.2173209	5.0152464	10.14142	-0.8169657	-0.69639415	-0.3876867	-0.46420157	0.080098078	0.13456658	1.9705637	2.0592437	-1.3703277	-0.85413015	-0.26386139	-0.32735738	0.16445385	0.19468829	2.0601146	2.1402073	-0.42881867	-0.49112451	-0.21605732	-0.23003867	0.19305076	0.24034032	2.2698753	2.3093266	0	0	1.981679	5.1395617	6.3138399	5.9470911	1.7640638	3.0759397	0.98498118	1.1095557	0.98498118	1.3800148	-1.3489712	-1.9843236	0	0	4.2678924	5.401701	3.5864575	4.1091552	0	-0.99738365	14	4.4188299	14	14	1	1.0183356	0	3.5447857	7.1111112	10.083333	3.2396693	4.296875	2	2.7777777	4.359375	6.7430162	1.8443956	2.7548637	1.0576172	1.7222602	0.89337915	1.5480075	2	5	2	1	0	0	0.84899998	1.518	-1.637	-2.14451	3.4696252	3.910464	-35118.898	-56675.496	-148654.45	-242876.14	-10.21253	-50.748821	-9.7223301	-10.61972	9.7223301	10.61972	-0.38657999	-1.43768	3.6122785	3.955616	1	0.2423071	0.13843702	0.75769293	0.86156297	6	6	1	1	1	2	0	0	0.91635817	1.1885309	-0.91635817	-1.1885309	0.27227566	0.24504295	0.39925298	0.27554139	2.2085397	26.718348	21.326929	21.089579	0	0	17.238026	0	12.949531	10.324173	0	21.408051	0	0	24.509808	24.509808	36.764713	0	0	0	0	0	0	13.566921	47.497971	6.6511192	7.7675405	0.75470603	0.4539279	0.60268617	0.50073808	0.14952448	0.34689355	0.24529399	0.54607213	0.39731386	0.49926195	0.095769517	0.19917855	102.04801	72.317734	81.492561	79.775314	20.21804	55.265511	33.167572	86.997734	53.723026	79.540146	12.949531	31.732224	0.40000001	0.42857143	0.66666669	0.75	3.5363259	3.7504435	-32120.346	-51667.707	-144858.78	-236947.09	-14.24941	-72.882149	-9.7192402	-10.89008	9.7192402	10.89008	-0.3565	-1.69427	547.414	1226.1533	132.6423	169.74501	414.77173	1056.4083	547.414	1226.1533	187.19283	351.8157	360.22119	874.33759	0	0	135.21559	159.31546	135.21559	159.31546	3	4	0	0	2.1257684	2.708683	1	1	0.77777779	0	0.78549999	1.293	32.897186	0	5.2587838	14.83108	0	0	0	76.320236	27.047791	27.047791	0	0	0	0	88.215919	70.572739	0	0	0	2.7567475	3.49599	4.0055699	23.862217	30.947832	0	0	0	76.320236	3.185575	3.185575	32.897186	2.7567475	88.215919	70.572739	5.2587838	7.7454643	0	0	2.0884802	2.3501408	1.3637531	1.33769	0	0	43.09	83.120003	0.7642045	0.65002245	4.1699252	4.5849624	2.1498685	2.6133058	6.0047355	6.8320513	135.21559	159.31546	169.14929	186.90221	122.625	137.5	143.35741	162.22215	13.566921	0	17.742489	0	81.251015	76.170105	12.949531	48.639549	31.30941	27.133842	5.5645456	2.8021433	0.22126512	0.17614825	3.0162053	3.0802639	2.225029	2.7987235	1.2399701	2.2440007	0.52600658	0.69288176	0.24951576	0.25789443	0.10494523	0.047577064	0.04138013	0.005552572	0.007735466	0	407.875	448.5	230.25	259.125	171.125	182.75	151	138	133.125	103.375	106.375	81.375	57.5	62.375	28.625	46.625	0.5	0.5	0.5	0.5	0.70710677	1	0.5	1	0.5	1.118034	0.70710677	0.5	-2.0550275	-2.3162749	-2.0452516	-2.3135495	-2.0176575	-2.3052547	-6.5519905	-5.3163619	-6.4989204	-5.2465367	-6.3775163	-5.1376472	1.1436747	1.1819232	138.75	232.875	153	346.875	98.875	270.875	37.875	72.125	17.5	22.5	8.5	3.375	2.75	0.625	0.625	0	0.13659605	0.12859097	0.060430463	0.025362318	1.1639383	0.52892375	1.0502779	0.50073993	1.256036	0.42470616	1.5209334	0.30174422	1.7284094	0.28244919	1.6591485	0.24912761	0.48412427	0.41721895	0.57964581	0.64258498	0.84414506	0.1815457	2.2119999	0.15522556	3.129159	0.24244481	3.9019454	1.3889649	4.3117752	2.397295	4.9433846	4.231811	5.2311964	6.3769078	5.2143526	0	1.2410296	1.2547381	260.56995	293.98566	323.375	368.875	663.625	843.625	360.875	569.875	163.875	295.5	56.25	76	23.375	23.5	9.125	3.5	2.75	0.625	0.625	0	524.875	610.75	207.875	223	65	24.625	18.375	3.875	5.875	1	0.625	0.125	0	0	121.139	167.12	88	206	9	15	40	56
Benzamide	2-hydroxybenzoic acid	Yes	OP	O=C(N)c1ccccc1	O=C(O)c1c(O)cccc1	3.5828784	2.2092648	-35048.418	-44749.195	-149249.41	-188477.86	-15.60645	-113.93039	-9.9405003	-9.4849396	9.9405003	9.4849396	-0.2142	-0.57546002	18.889551	18.726757	291.79977	297.78552	291.79977	297.78552	1	1	1	1	0	0	0	0	1	3	6	6	16	16	1	3	2	6	9	10	6	6	24.697031	24.083853	1.5435644	1.5052408	7	7	0	0	0	7	6	0	1	0	1	3	0	0	0	2.2906082	2.4522195	-2.1963778	-2.1709793	-0.64762491	-0.62934113	0.69884193	0.68945879	2.1785934	2.1936312	-2.4580374	-2.1012006	-0.53807992	-0.55085629	0.76804841	0.7430222	2.265321	2.3323722	-1.8703184	-1.8643987	-0.49986199	-0.4516463	0.85431087	0.82462782	2.5005538	2.4917603	7.950449	7.517242	1	1	0.11111111	0.1	6	6	16	16	1	1	9	10	2	1	1	1	0.11111111	0.1	9	9	0	0	6.6902347	7.5604777	4.8723497	5.1120768	3.8867514	3.809401	4.6902347	4.5604777	4.3045306	4.7152143	2.6534829	2.728688	2.1606836	2.0773504	3.1498299	2.9831634	0	0	0	0	0.98788172	1.1161374	0.71616614	0.80527097	5	5	4.8845725	9.8512259	1.9415036	5.6355033	-10.977826	-14.146286	-5.9625802	-8.6827421	3.92E-14	9.16E-07	0	0	1.26E+10	2.94E+10	-1.4759426	-2.8619123	1.26E+10	2.94E+10	-12.139908	-11.879991	3.935123	3.4456532	4.503438	17.286829	4.9705257	9.4528112	5.0152464	5.4635439	-0.8169657	-0.75821775	-0.3876867	-0.48944166	0.080098078	0.15040919	1.9705637	1.9886007	-1.3703277	-0.85426527	-0.26386139	-0.35058248	0.16445385	0.1821873	2.0601146	2.1185956	-0.42881867	-0.42783704	-0.21605732	-0.23844305	0.19305076	0.25775439	2.2698753	2.2727766	0	0.017509794	1.981679	3.0430934	6.3138399	6.6146646	1.7640638	1.6588919	0.98498118	0.64015943	0.98498118	0.90837193	-1.3489712	-1.2585945	0	0	4.2678924	4.4170513	3.5864575	3.6347482	0	-1.0069259	14	4.9767804	14	14	1	1.1925596	0	2.792654	7.1111112	8.1000004	3.2396693	3.4082839	2	1.9911112	4.359375	5.5951948	1.8443956	2.2441437	1.0576172	1.2599444	0.89337915	1.2556422	2	3	2	2	0	0	0.84899998	1.273	-1.637	-0.99233001	3.4696252	1.5429585	-35118.898	-44891.316	-148654.45	-187387.88	-10.21253	-114.00329	-9.7223301	-9.2571297	9.7223301	9.2571297	-0.38657999	-0.34658	3.6122785	3.5745182	0	0.2423071	0.34659702	0.75769293	0.69053531	6	6	1	1	1	1	0	0	0.91635817	1.1435173	-0.91635817	-1.1435173	0.27227566	0.25686762	0.39925298	0.31399009	2.2085397	0	21.326929	27.728603	0	0	17.238026	0	12.949531	20.648346	0	14.708499	0	0	24.509808	24.509808	36.764713	24.509808	0	0	0	0	0	13.566921	13.566921	6.6511192	15.535081	0.75470603	0.54351544	0.60268617	0.55324155	0.14952448	0.20609452	0.24529399	0.45648456	0.39731386	0.44675845	0.095769517	0.25039005	102.04801	76.748222	81.492561	78.12162	20.21804	29.102001	33.167572	64.458847	53.723026	63.085449	12.949531	35.356846	0.40000001	0.40000001	0.66666669	0.66666669	3.5363259	2.0402913	-32120.346	-41581.129	-144858.78	-184630.39	-14.24941	-112.35474	-9.7192402	-9.3831501	9.7192402	9.3831501	-0.3565	-0.57612002	547.414	630.51788	132.6423	214.55222	414.77173	427.45859	547.414	619.02496	187.19283	249.78767	360.22119	367.12866	0	13.601581	135.21559	141.20706	135.21559	141.20706	3	3	0	0	2.1257684	2.1365707	1	1	0.77777779	0.69999999	0.78549999	1.0904	32.897186	25.385227	5.2587838	7.7454643	0	0	0	25.385227	27.047791	27.047791	0	0	0	0	88.215919	70.572739	0	0	0	5.2434282	3.49599	3.5066099	23.862217	23.862217	0	25.385227	0	25.385227	3.185575	8.4290028	32.897186	0	88.215919	70.572739	5.2587838	7.7454643	0	0	2.0884802	1.9955703	1.3637531	1.4570894	0	0.264063	43.09	57.529999	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.1508632	6.0047355	6.3392239	135.21559	141.20706	169.14929	171.52238	122.625	123.75	143.35741	146.84282	13.566921	0	17.742489	0	81.251015	73.901039	12.949531	14.708499	31.30941	40.700764	5.5645456	4.1316624	0.22126512	0.12891091	3.0162053	3.0399685	2.225029	2.3863378	1.2399701	1.3811328	0.52600658	0.76460892	0.24951576	0.37496516	0.10494523	0.10444269	0.04138013	0.003713427	0.007735466	0	407.875	369.625	230.25	202.75	171.125	151.75	151	131.625	133.125	114	106.375	93.375	57.5	50.625	28.625	21	0.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.0550275	-2.1349969	-2.0452516	-2.1030979	-2.0176575	-2.0548558	-6.5519905	-5.5056005	-6.4989204	-5.1245027	-6.3775163	-5.0873437	1.1436747	1.1524351	138.75	216.375	153	266	98.875	181.875	37.875	79.125	17.5	29	8.5	7.75	2.75	0.375	0.625	0	0.13659605	0.19686985	0.060430463	0.05887939	1.1639383	1.4700758	1.0502779	1.4189216	1.256036	1.5765135	1.5209334	1.8721858	1.7284094	2.0826175	1.6591485	1.9935706	0.48412427	1.0258491	0.57964581	0.1923407	0.84414506	0.5624491	2.2119999	1.5517383	3.129159	2.2290576	3.9019454	2.5174792	4.3117752	2.5570891	4.9433846	3.3663187	5.2311964	4.9499621	5.2143526	0	1.2410296	1.2391664	260.56995	265.80368	323.375	329.375	663.625	701.75	360.875	412.75	163.875	210.5	56.25	85.375	23.375	29.875	9.125	7.75	2.75	0.375	0.625	0	524.875	485.375	207.875	146.75	65	28.625	18.375	6.25	5.875	0.875	0.625	0	0	0	121.139	138.12199	88	114	9	12	40	46
Benzamide	3-hydroxybenzoic acid	No	OP	O=C(N)c1ccccc1	O=C(O)c1cc(O)ccc1	3.5828784	2.8390241	-35048.418	-44746.445	-149249.41	-185038.89	-15.60645	-111.17833	-9.9405003	-9.5076303	9.9405003	9.5076303	-0.2142	-0.58082002	18.889551	18.726757	291.79977	299.6662	291.79977	299.6662	1	1	1	1	0	0	0	0	1	3	6	6	16	16	1	3	2	6	9	10	6	6	24.697031	24.083853	1.5435644	1.5052408	7	7	0	0	0	7	6	0	1	0	1	3	0	0	0	2.2906082	2.3725212	-2.1963778	-2.1706212	-0.64762491	-0.63017851	0.69884193	0.6902262	2.1785934	2.1850998	-2.4580374	-2.1028779	-0.53807992	-0.55156702	0.76804841	0.75999343	2.265321	2.3307672	-1.8703184	-1.8625317	-0.49986199	-0.46554083	0.85431087	0.82842892	2.5005538	2.4875474	7.950449	7.517242	1	1	0.11111111	0.1	6	6	16	16	1	1	9	10	2	1	1	1	0.11111111	0.1	9	9	0	0	6.6902347	7.5604777	4.8723497	5.1120768	3.8867514	3.809401	4.6902347	4.5604777	4.3045306	4.6983771	2.6534829	2.7227049	2.1606836	2.0713673	3.1498299	2.9663265	0	0	0	0	0.98788172	1.0994786	0.71616614	0.80527097	5	5	4.8845725	2.8016026	1.9415036	5.4474435	-10.977826	-19.48101	-5.9625802	-14.115073	3.92E-14	5.48E-15	0	0	1.26E+10	9.16E+09	-1.4759426	-3.4495621	1.26E+10	9.16E+09	-12.139908	-14.33236	3.935123	3.3937416	4.503438	11.861645	4.9705257	8.075491	5.0152464	5.3659377	-0.8169657	-0.76410663	-0.3876867	-0.49608746	0.080098078	0.1732516	1.9705637	1.9832846	-1.3703277	-0.85417759	-0.26386139	-0.40398043	0.16445385	0.19417298	2.0601146	2.1149628	-0.42881867	-0.4296048	-0.21605732	-0.24104726	0.19305076	0.27034467	2.2698753	2.269201	0	0	1.981679	3.1215293	6.3138399	6.6013584	1.7640638	1.8601425	0.98498118	0.6070686	0.98498118	0.87450016	-1.3489712	-1.2297851	0	0	4.2678924	4.4001555	3.5864575	3.6324797	0	-0.99912733	14	4.6395445	14	14	1	1.0527486	0	3.2449009	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.359375	5.5951948	1.8443956	2.2441437	1.0576172	1.4463648	0.89337915	1.2556422	2	3	2	2	0	0	0.84899998	1.312	-1.637	-0.99233001	3.4696252	2.723069	-35118.898	-44890.02	-148654.45	-184430.08	-10.21253	-112.70806	-9.7223301	-9.2323599	9.7223301	9.2323599	-0.38657999	-0.60861999	3.6122785	3.5707798	0	0.2423071	0.26277322	0.75769293	0.73722678	6	6	1	1	1	1	0	0	0.91635817	1.1050156	-0.91635817	-1.1050156	0.27227566	0.26363117	0.39925298	0.32561678	2.2085397	2.2085397	21.326929	25.520063	0	0	17.238026	0	12.949531	20.648346	0	14.708499	0	0	24.509808	36.764713	36.764713	12.254904	0	0	0	0	0	13.566921	13.566921	6.6511192	15.535081	0.75470603	0.54351544	0.60268617	0.55324155	0.14952448	0.20609452	0.24529399	0.45648456	0.39731386	0.44675845	0.095769517	0.25039005	102.04801	76.748222	81.492561	78.12162	20.21804	29.102001	33.167572	64.458847	53.723026	63.085449	12.949531	35.356846	0.40000001	0.40000001	0.66666669	0.66666669	3.5363259	2.7731206	-32120.346	-41579.406	-144858.78	-180683.84	-14.24941	-110.63077	-9.7192402	-9.5241804	9.7192402	9.5241804	-0.3565	-0.59915	547.414	723.80609	132.6423	190.19685	414.77173	533.60925	547.414	723.80609	187.19283	208.28195	360.22119	515.52417	0	0	135.21559	141.20706	135.21559	141.20706	3	3	0	0	2.1257684	2.2891786	1	1	0.77777779	0	0.78549999	1.0904	32.897186	25.385227	5.2587838	7.7454643	0	0	0	25.385227	27.047791	27.047791	0	0	0	0	88.215919	70.572739	0	0	0	5.2434282	3.49599	3.5066099	23.862217	23.862217	0	25.385227	0	25.385227	3.185575	8.4290028	32.897186	0	88.215919	70.572739	5.2587838	7.7454643	0	0	2.0884802	2.1080084	1.3637531	1.4566977	0	0	43.09	57.529999	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.2245147	6.0047355	6.3255587	135.21559	141.20706	169.14929	171.52238	122.625	125.625	143.35741	149.19888	13.566921	0	17.742489	0	81.251015	73.901039	12.949531	14.708499	31.30941	40.700764	5.5645456	3.5663154	0.22126512	0.13785452	3.0162053	3.062412	2.225029	2.5383334	1.2399701	1.494061	0.52600658	0.70181119	0.24951576	0.34213299	0.10494523	0.10855518	0.04138013	0.005017896	0.007735466	0	407.875	377.75	230.25	215	171.125	155	151	130.5	133.125	110.5	106.375	90.875	57.5	56.125	28.625	29.125	0.5	0.5	0.5	6.5	0.70710677	6.5192022	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.0550275	-2.0596762	-2.0452516	-2.0423212	-2.0176575	-2.0259612	-6.5519905	-5.46488	-6.4989204	-5.2530823	-6.3775163	-5.2429376	1.1436747	1.1661102	138.75	213	153	269.25	98.875	182.5	37.875	68.875	17.5	28	8.5	7.875	2.75	0.5	0.625	0	0.13659605	0.1967742	0.060430463	0.062260535	1.1639383	1.049677	1.0502779	0.97983366	1.256036	1.0842074	1.5209334	1.2758275	1.7284094	1.4623747	1.6591485	1.4710184	0.48412427	0.8534463	0.57964581	0.56801653	0.84414506	0.44627661	2.2119999	1.108584	3.129159	1.7599983	3.9019454	2.2664952	4.3117752	2.4883437	4.9433846	3.1609869	5.2311964	5.3158832	5.2143526	0	1.2410296	1.2267995	260.56995	269.90964	323.375	331.125	663.625	721.125	360.875	435.125	163.875	210.125	56.25	76.5	23.375	30.5	9.125	8.125	2.75	0.5	0.625	0	524.875	508.125	207.875	165.875	65	27.625	18.375	7.625	5.875	2.5	0.625	0.25	0	0	121.139	138.12199	88	117	9	11	40	46
Benzamide	4-hydroxybenzoic acid	No	OP	O=C(N)c1ccccc1	O=C(O)c1ccc(O)cc1	3.5828784	1.9462641	-35048.418	-44748.18	-149249.41	-184306.38	-15.60645	-112.91412	-9.9405003	-9.60781	9.9405003	9.60781	-0.2142	-0.48146999	18.889551	18.726757	291.79977	301.81879	291.79977	301.81879	1	1	1	1	0	0	0	0	1	3	6	6	16	16	1	3	2	6	9	10	6	6	24.697031	24.083853	1.5435644	1.5052408	7	7	0	0	0	7	6	0	1	0	1	3	0	0	0	2.2906082	2.3101141	-2.1963778	-2.1704814	-0.64762491	-0.64125836	0.69884193	0.70453465	2.1785934	2.1825616	-2.4580374	-2.103312	-0.53807992	-0.53807992	0.76804841	0.80591482	2.265321	2.3302937	-1.8703184	-1.8619499	-0.49986199	-0.49986199	0.85431087	0.85431087	2.5005538	2.4863067	7.950449	7.517242	1	1	0.11111111	0.1	6	6	16	16	1	1	9	10	2	1	1	1	0.11111111	0.1	9	9	0	0	6.6902347	7.5604777	4.8723497	5.1120768	3.8867514	3.809401	4.6902347	4.5604777	4.3045306	4.6983771	2.6534829	2.7227049	2.1606836	2.0713673	3.1498299	2.9663265	0	0	0	0	0.98788172	1.0983857	0.71616614	0.80527097	5	6	4.8845725	6.2560349	1.9415036	5.5695858	-10.977826	-16.003515	-5.9625802	-10.624135	3.92E-14	7.13E-14	0	0	1.26E+10	1.45E+09	-1.4759426	-2.6427453	1.26E+10	1.45E+09	-12.139908	-14.307468	3.935123	3.3848412	4.503438	11.998507	4.9705257	7.9257431	5.0152464	5.3793807	-0.8169657	-0.76520085	-0.3876867	-0.49077448	0.080098078	0.15806064	1.9705637	1.9810377	-1.3703277	-0.85407144	-0.26386139	-0.3547875	0.16445385	0.16445385	2.0601146	2.1131144	-0.42881867	-0.4296844	-0.21605732	-0.23703328	0.19305076	0.25962123	2.2698753	2.2674515	0	0	1.981679	3.1222901	6.3138399	6.7117357	1.7640638	1.9519131	0.98498118	0.58162862	0.98498118	0.85147381	-1.3489712	-1.2127537	0	0	4.2678924	4.4138756	3.5864575	3.6343219	0	-0.99062496	14	5.2714386	14	14	1	1.1828648	0	2.3891377	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.359375	5.5951948	1.8443956	2.2441437	1.0576172	1.4463648	0.89337915	1.2556422	2	3	2	2	0	0	0.84899998	1.275	-1.637	-0.99233001	3.4696252	1.9109356	-35118.898	-44891.781	-148654.45	-183665.55	-10.21253	-114.46594	-9.7223301	-9.3487902	9.7223301	9.3487902	-0.38657999	-0.53271002	3.6122785	3.5707798	0	0.2423071	0.17094104	0.75769293	0.82905895	6	6	1	1	1	1	0	0	0.91635817	1.1020565	-0.91635817	-1.1020565	0.27227566	0.26426756	0.39925298	0.32650965	2.2085397	2.2085397	21.326929	25.520063	0	0	17.238026	0	12.949531	20.648346	0	14.708499	0	0	24.509808	49.019615	36.764713	0	0	0	0	0	0	13.566921	13.566921	6.6511192	15.535081	0.75470603	0.54351544	0.60268617	0.55324155	0.14952448	0.20609452	0.24529399	0.45648456	0.39731386	0.44675845	0.095769517	0.25039005	102.04801	76.748222	81.492561	78.12162	20.21804	29.102001	33.167572	64.458847	53.723026	63.085449	12.949531	35.356846	0.40000001	0.5	0.66666669	1	3.5363259	1.9509354	-32120.346	-41580.711	-144858.78	-179973.73	-14.24941	-111.9367	-9.7192402	-9.5935497	9.7192402	9.5935497	-0.3565	-0.49816	547.414	772.58942	132.6423	132.06725	414.77173	640.52216	547.414	772.58942	187.19283	231.91406	360.22119	540.67535	0	0	135.21559	141.20706	135.21559	141.20706	3	3	0	0	2.1257684	2.3650644	1	1	0.77777779	0.69999999	0.78549999	1.0904	32.897186	25.385227	5.2587838	7.7454643	0	0	0	25.385227	27.047791	27.047791	0	0	0	0	88.215919	70.572739	0	0	0	5.2434282	3.49599	3.5066099	23.862217	23.862217	0	25.385227	0	25.385227	3.185575	8.4290028	32.897186	0	88.215919	70.572739	5.2587838	7.7454643	0	0	2.0884802	2.2261798	1.3637531	1.3198532	0	0	43.09	57.529999	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.3442218	6.0047355	6.3056221	135.21559	141.20706	169.14929	171.52238	122.625	125.75	143.35741	149.03252	13.566921	0	17.742489	0	81.251015	73.901039	12.949531	14.708499	31.30941	40.700764	5.5645456	2.4117165	0.22126512	0.15394704	3.0162053	3.1048694	2.225029	2.7387249	1.2399701	1.6164911	0.52600658	0.68607146	0.24951576	0.28325644	0.10494523	0.068641849	0.04138013	0.004217042	0.007735466	0	407.875	368.75	230.25	213.5	171.125	153.625	151	125.25	133.125	101.625	106.375	81.25	57.5	55.25	28.625	31	0.5	0.5	0.5	6.5	0.70710677	6.5192022	0.5	1.118034	0.5	1	0.70710677	0.5	-2.0550275	-2.0457997	-2.0452516	-2.0325243	-2.0176575	-2.0230308	-6.5519905	-5.2618818	-6.4989204	-5.1788659	-6.3775163	-5.0612154	1.1436747	1.1655921	138.75	221.625	153	297.75	98.875	186	37.875	62.625	17.5	23	8.5	5.125	2.75	0.5	0.625	0	0.13659605	0.15947925	0.060430463	0.041916169	1.1639383	0.52295333	1.0502779	0.56555277	1.256036	0.60903949	1.5209334	0.61203992	1.7284094	0.68574673	1.6591485	0.67236489	0.48412427	0.55517715	0.57964581	0.67586619	0.84414506	0.17141619	2.2119999	0.43332669	3.129159	0.93094522	3.9019454	1.3895357	4.3117752	1.8079216	4.9433846	2.7622209	5.2311964	5.6503105	5.2143526	0	1.2410296	1.2242482	260.56995	268.43005	323.375	328.625	663.625	732.625	360.875	462.625	163.875	214.125	56.25	70	23.375	24.5	9.125	5.25	2.75	0.5	0.625	0	524.875	511	207.875	164.875	65	28.125	18.375	7.375	5.875	1.5	0.625	0.125	0	0	121.139	138.12199	88	120	9	11	40	46
Benzamide	2-fluorobenzoic acid	Yes	OP	O=C(N)c1ccccc1	Fc1c(C(=O)O)cccc1	3.5828784	3.5717735	-35048.418	-48221.813	-149249.41	-191094.77	-15.60645	-109.65884	-9.9405003	-9.9384804	9.9405003	9.9384804	-0.2142	-0.72428	18.889551	17.814964	291.79977	292.99442	291.79977	292.99442	1	1	1	1	0	0	0	0	1	2	6	6	16	15	1	2	2	4	9	10	6	7	24.697031	25.342234	1.5435644	1.6894822	7	7	0	0	1	7	5	0	1	0	1	2	0	0	0	2.2906082	2.4522195	-2.1963778	-2.1363075	-0.64762491	-0.64855653	0.69884193	0.67737442	2.1785934	2.1923816	-2.4580374	-2.115344	-0.53807992	-0.52190381	0.76804841	0.78134865	2.265321	2.2570982	-1.8703184	-1.8477132	-0.49986199	-0.46572989	0.85431087	0.83215553	2.5005538	2.4719689	7.950449	7.6270351	1	1	0.11111111	0.1	6	6	16	15	1	1	9	10	2	1	1	1	0.11111111	0.1	9	8	0	0	6.6902347	7.5604777	4.8723497	5.0428276	3.8867514	3.809401	4.6902347	4.5604777	4.3045306	4.7152143	2.6534829	2.6940634	2.1606836	2.0773504	3.1498299	2.9831634	0	0	0	0	0.98788172	1.1449479	0.71616614	0.84333068	5	5	4.8845725	9.7888842	1.9415036	5.6225281	-10.977826	-13.546141	-5.9625802	-5.9350109	3.92E-14	0.000302362	0	0	1.26E+10	1.16E+12	-1.4759426	-2.1986952	1.26E+10	1.16E+12	-12.139908	-9.9654894	3.935123	3.0358975	4.503438	13.035922	4.9705257	7.0651665	5.0152464	7.6111298	-0.8169657	-0.73418385	-0.3876867	-0.45513391	0.080098078	0.098670796	1.9705637	1.9634243	-1.3703277	-0.85425341	-0.26386139	-0.30614787	0.16445385	0.22882183	2.0601146	2.0450544	-0.42881867	-0.40479973	-0.21605732	-0.22427261	0.19305076	0.21918669	2.2698753	2.2342744	0	4.38E-08	1.981679	2.5859711	6.3138399	4.9909692	1.7640638	2.0728431	0.98498118	1.258094	0.98498118	1.5438982	-1.3489712	-1.7199037	0	0	4.2678924	4.3627906	3.5864575	3.4875305	0	-0.99850035	14	4.1766448	14	14	1	1.0113137	0	3.8765707	7.1111112	8.1000004	3.2396693	3.4082839	2	1.9911112	4.359375	5.4760385	1.8443956	2.1897676	1.0576172	1.2263077	0.89337915	1.1991251	2	2	2	1	0	0	0.84899998	1.734	-1.637	-1.64926	3.4696252	3.7041655	-35118.898	-48182.938	-148654.45	-190225.47	-10.21253	-110.5838	-9.7223301	-9.8157701	9.7223301	9.8157701	-0.38657999	-0.76341999	3.6122785	3.5022712	0	0.2423071	0.35098252	0.75769293	0.64901757	6	6	1	1	1	1	0	0	0.91635817	0.98304206	-0.91635817	-0.98304206	0.27227566	0.29909348	0.39925298	0.33306968	2.2085397	0	21.326929	19.270084	0	9.0208454	17.238026	0	12.949531	10.324173	0	14.708499	0	0	24.509808	24.509808	36.764713	24.509808	0	0	0	0	11.908636	13.566921	13.566921	6.6511192	7.7675405	0.75470603	0.5701943	0.60268617	0.60671842	0.14952448	0.24518032	0.24529399	0.4298057	0.39731386	0.39328158	0.095769517	0.18462536	102.04801	77.310547	81.492561	82.262711	20.21804	33.243095	33.167572	58.275768	53.723026	53.323601	12.949531	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	3.5363259	3.5102615	-32120.346	-44598.461	-144858.78	-184929.5	-14.24941	-106.93041	-9.7192402	-10.14955	9.7192402	10.14955	-0.3565	-0.79751003	547.414	639.79236	132.6423	224.55592	414.77173	415.23648	547.414	639.79236	187.19283	248.80649	360.22119	388.52008	0	2.4658139	135.21559	135.58632	135.21559	135.58632	3	3	0	0	2.1257684	2.1368809	1	1	0.77777779	0.69999999	0.78549999	1.5239	32.897186	0	5.2587838	7.7454643	0	9.1210184	0	25.385227	27.047791	27.047791	0	0	0	0	88.215919	70.572739	0	0	0	14.960114	3.49599	3.3359301	23.862217	23.862217	0	14.960114	0	34.506245	3.185575	3.185575	32.897186	0	88.215919	70.572739	5.2587838	7.7454643	0	0	2.0884802	2.0368905	1.3637531	1.3882616	0	0.000426387	43.09	37.299999	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.1508632	6.0047355	6.3392239	135.21559	135.58632	169.14929	166.14241	122.625	122.375	143.35741	145.16074	13.566921	0	17.742489	0	81.251015	86.372002	12.949531	14.708499	31.30941	27.133842	5.5645456	5.1482549	0.22126512	0.18801424	3.0162053	3.005841	2.225029	2.3081424	1.2399701	1.4474674	0.52600658	0.71343935	0.24951576	0.24446034	0.10494523	0.061988842	0.04138013	0.00883751	0.007735466	0	407.875	364.125	230.25	197.875	171.125	147.5	151	127.75	133.125	110.625	106.375	87.5	57.5	43.875	28.625	21.75	0.5	0.5	0.5	6.5192022	0.70710677	6.5383482	0.5	1.118034	0.5	0.70710677	0.70710677	0.5	-2.0550275	-2.025424	-2.0452516	-2.0213542	-2.0176575	-2.0208437	-6.5519905	-5.3025527	-6.4989204	-5.250453	-6.3775163	-5.1961884	1.1436747	1.1511935	138.75	192.75	153	256.875	98.875	178.25	37.875	66	17.5	19.5	8.5	4.625	2.75	0.75	0.625	0	0.13659605	0.13559322	0.060430463	0.036203522	1.1639383	1.5293995	1.0502779	1.4493333	1.256036	1.6374543	1.5209334	1.9597934	1.7284094	2.1422534	1.6591485	2.0369756	0.48412427	0.94104624	0.57964581	0.77318722	0.84414506	0.54732639	2.2119999	1.6216826	3.129159	2.2356074	3.9019454	2.8066139	4.3117752	3.5671251	4.9433846	4.6777091	5.2311964	5.0500412	5.2143526	0	1.2410296	1.2318112	260.56995	261.80963	323.375	322.5	663.625	662.25	360.875	380.875	163.875	194.125	56.25	69.625	23.375	20	9.125	4.625	2.75	0.75	0.625	0	524.875	469.5	207.875	124	65	15.875	18.375	3.625	5.875	0.5	0.625	0	0	0	121.139	140.11299	88	114	9	12	40	46
Benzamide	3-fluorobenzoic acid	Yes	OP	O=C(N)c1ccccc1	Fc1cc(C(=O)O)ccc1	3.5828784	2.7588096	-35048.418	-48224.105	-149249.41	-187610.88	-15.60645	-111.95262	-9.9405003	-9.9506302	9.9405003	9.9506302	-0.2142	-0.75435001	18.889551	17.814964	291.79977	296.91403	291.79977	296.91403	1	1	1	1	0	0	0	0	1	2	6	6	16	15	1	2	2	4	9	10	6	7	24.697031	25.342234	1.5435644	1.6894822	7	7	0	0	1	7	5	0	1	0	1	2	0	0	0	2.2906082	2.3725212	-2.1963778	-2.1381588	-0.64762491	-0.65131921	0.69884193	0.67745996	2.1785934	2.1840715	-2.4580374	-2.1111095	-0.53807992	-0.52545899	0.76804841	0.79445976	2.265321	2.2575018	-1.8703184	-1.8475949	-0.49986199	-0.4656294	0.85431087	0.83216125	2.5005538	2.4722297	7.950449	7.6270351	1	1	0.11111111	0.1	6	6	16	15	1	1	9	10	2	1	1	1	0.11111111	0.1	9	8	0	0	6.6902347	7.5604777	4.8723497	5.0428276	3.8867514	3.809401	4.6902347	4.5604777	4.3045306	4.6983771	2.6534829	2.6880803	2.1606836	2.0713673	3.1498299	2.9663265	0	0	0	0	0.98788172	1.1472917	0.71616614	0.84333068	5	5	4.8845725	7.71557	1.9415036	5.5147858	-10.977826	-14.059291	-5.9625802	-8.6335773	3.92E-14	0.000625788	0	0	1.26E+10	7.35E+09	-1.4759426	-2.6109505	1.26E+10	7.35E+09	-12.139908	-8.1731081	3.935123	2.8957577	4.503438	10.782965	4.9705257	7.9379778	5.0152464	5.4257135	-0.8169657	-0.72163403	-0.3876867	-0.46268457	0.080098078	0.10673767	1.9705637	1.9602948	-1.3703277	-0.85412097	-0.26386139	-0.30538699	0.16445385	0.24338162	2.0601146	2.0452645	-0.42881867	-0.40541816	-0.21605732	-0.22428694	0.19305076	0.21918418	2.2698753	2.2343802	0	1.13E-07	1.981679	2.6463332	6.3138399	5.2190413	1.7640638	2.3515117	0.98498118	1.1821883	0.98498118	1.4543204	-1.3489712	-1.6537409	0	0	4.2678924	4.3519249	3.5864575	3.4860716	0	-0.99716264	14	4.4541459	14	14	1	1.0196649	0	3.4964387	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.359375	5.4760385	1.8443956	2.1897676	1.0576172	1.4077512	0.89337915	1.1991251	2	2	2	1	0	0	0.84899998	1.773	-1.637	-1.64926	3.4696252	2.5570166	-35118.898	-48185.258	-148654.45	-186910.69	-10.21253	-112.90647	-9.7223301	-9.8275404	9.7223301	9.8275404	-0.38657999	-0.65065002	3.6122785	3.4985328	0	0.2423071	0.25354403	0.75769293	0.74645615	6	6	1	1	1	1	0	0	0.91635817	0.93940121	-0.91635817	-0.93940121	0.27227566	0.31011641	0.39925298	0.34861428	2.2085397	2.2085397	21.326929	17.061544	0	9.0208454	17.238026	0	12.949531	10.324173	0	14.708499	0	0	24.509808	36.764713	36.764713	12.254904	0	0	0	0	11.908636	13.566921	13.566921	6.6511192	7.7675405	0.75470603	0.5701943	0.60268617	0.60671842	0.14952448	0.24518032	0.24529399	0.4298057	0.39731386	0.39328158	0.095769517	0.18462536	102.04801	77.310547	81.492561	82.262711	20.21804	33.243095	33.167572	58.275768	53.723026	53.323601	12.949531	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	3.5363259	2.734513	-32120.346	-44600.344	-144858.78	-181687.03	-14.24941	-108.81251	-9.7192402	-10.16468	9.7192402	10.16468	-0.3565	-0.82251	547.414	743.23785	132.6423	188.4435	414.77173	554.79443	547.414	743.23779	187.19283	343.15234	360.22119	398.17014	0	1.9153807	135.21559	135.58632	135.21559	135.58632	3	3	0	0	2.1257684	2.3031631	1	1	0.77777779	0	0.78549999	1.5239	32.897186	0	5.2587838	7.7454643	0	9.1210184	0	25.385227	27.047791	27.047791	0	0	0	0	88.215919	70.572739	0	0	0	14.960114	3.49599	3.3359301	23.862217	23.862217	0	14.960114	0	34.506245	3.185575	3.185575	32.897186	0	88.215919	70.572739	5.2587838	7.7454643	0	0	2.0884802	2.0484056	1.3637531	1.3794743	0	0.000688231	43.09	37.299999	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.2245147	6.0047355	6.3255587	135.21559	135.58632	169.14929	166.14241	122.625	122.125	143.35741	146.39922	13.566921	0	17.742489	0	81.251015	86.372002	12.949531	14.708499	31.30941	27.133842	5.5645456	4.8538713	0.22126512	0.17197098	3.0162053	3.0586987	2.225029	2.540555	1.2399701	1.7358768	0.52600658	0.68097872	0.24951576	0.22886795	0.10494523	0.065369934	0.04138013	0.000932172	0.007735466	0	407.875	337.125	230.25	185	171.125	133.125	151	111.875	133.125	92	106.375	73.5	57.5	41.125	28.625	23.625	0.5	0.5	0.5	6.5	0.70710677	6.5192022	0.5	0.5	0.5	1	0.70710677	1.118034	-2.0550275	-2.0117712	-2.0452516	-2.0055261	-2.0176575	-2.0019245	-6.5519905	-5.2233052	-6.4989204	-4.9830217	-6.3775163	-4.9325185	1.1436747	1.1562792	138.75	221.625	153	309.375	98.875	207.75	37.875	63.625	17.5	17.75	8.5	5.125	2.75	0.125	0.625	0	0.13659605	0.14178404	0.060430463	0.046927374	1.1639383	1.2022094	1.0502779	1.1247599	1.256036	1.3050123	1.5209334	1.5460664	1.7284094	1.6596867	1.6591485	1.5717483	0.48412427	0.84843987	0.57964581	0.82332677	0.84414506	0.56060904	2.2119999	1.1239061	3.129159	1.5259557	3.9019454	2.6362422	4.3117752	4.0091686	4.9433846	4.8239865	5.2311964	5.6107435	5.2143526	0	1.2410296	1.2286075	260.56995	263.91666	323.375	324.25	663.625	693	360.875	436.25	163.875	221.625	56.25	67.625	23.375	18.875	9.125	5.25	2.75	0.125	0.625	0	524.875	471.375	207.875	126.875	65	13.875	18.375	4	5.875	1.125	0.625	0.125	0	0	121.139	140.11299	88	117	9	11	40	46
Benzamide	4-fluorobenzoic acid	Yes	OP	O=C(N)c1ccccc1	Fc1ccc(C(=O)O)cc1	3.5828784	1.2798125	-35048.418	-48225.148	-149249.41	-186939	-15.60645	-112.99735	-9.9405003	-10.03742	9.9405003	10.03742	-0.2142	-0.77661997	18.889551	17.814964	291.79977	296.60992	291.79977	296.60992	1	1	1	1	0	0	0	0	1	2	6	6	16	15	1	2	2	4	9	10	6	7	24.697031	25.342234	1.5435644	1.6894822	7	7	0	0	1	7	5	0	1	0	1	2	0	0	0	2.2906082	2.3101141	-2.1963778	-2.1387479	-0.64762491	-0.64731956	0.69884193	0.68122798	2.1785934	2.1815917	-2.4580374	-2.1100173	-0.53807992	-0.53844631	0.76804841	0.8084963	2.265321	2.2576365	-1.8703184	-1.8475577	-0.49986199	-0.46555173	0.85431087	0.83218861	2.5005538	2.472306	7.950449	7.6270351	1	1	0.11111111	0.1	6	6	16	15	1	1	9	10	2	1	1	1	0.11111111	0.1	9	8	0	0	6.6902347	7.5604777	4.8723497	5.0428276	3.8867514	3.809401	4.6902347	4.5604777	4.3045306	4.6983771	2.6534829	2.6880803	2.1606836	2.0713673	3.1498299	2.9663265	0	0	0	0	0.98788172	1.154381	0.71616614	0.84333068	5	6	4.8845725	13.501907	1.9415036	5.5992026	-10.977826	-8.1875992	-5.9625802	-2.7631946	3.92E-14	7.51E-05	0	0	1.26E+10	1.95E+10	-1.4759426	-2.413111	1.26E+10	1.95E+10	-12.139908	-8.1007566	3.935123	2.9608829	4.503438	10.824347	4.9705257	7.7049408	5.0152464	5.4244051	-0.8169657	-0.70597446	-0.3876867	-0.44709918	0.080098078	0.11224816	1.9705637	1.959313	-1.3703277	-0.85415035	-0.26386139	-0.31214628	0.16445385	0.22895479	2.0601146	2.0453751	-0.42881867	-0.40573141	-0.21605732	-0.22442247	0.19305076	0.21901943	2.2698753	2.2344239	0	1.48E-08	1.981679	2.6693251	6.3138399	5.285675	1.7640638	2.4476423	0.98498118	1.151463	0.98498118	1.4324014	-1.3489712	-1.6386769	0	0	4.2678924	4.3606024	3.5864575	3.4872365	0	-0.9959709	14	4.6069608	14	14	1	1.0265855	0	3.2873797	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.359375	5.4760385	1.8443956	2.1897676	1.0576172	1.4077512	0.89337915	1.1991251	2	2	2	1	0	0	0.84899998	1.7359999	-1.637	-1.64926	3.4696252	1.2538329	-35118.898	-48184.191	-148654.45	-186299.98	-10.21253	-111.83905	-9.7223301	-9.9239998	9.7223301	9.9239998	-0.38657999	-0.90851998	3.6122785	3.4985328	0	0.2423071	0.16581666	0.75769293	0.83418334	6	6	1	1	1	1	0	0	0.91635817	0.93617487	-0.91635817	-0.93617487	0.27227566	0.31109351	0.39925298	0.34981659	2.2085397	2.2085397	21.326929	17.061544	0	9.0208454	17.238026	0	12.949531	10.324173	0	14.708499	0	0	24.509808	49.019615	36.764713	0	0	0	0	0	11.908636	13.566921	13.566921	6.6511192	7.7675405	0.75470603	0.5701943	0.60268617	0.60671842	0.14952448	0.24518032	0.24529399	0.4298057	0.39731386	0.39328158	0.095769517	0.18462536	102.04801	77.310547	81.492561	82.262711	20.21804	33.243095	33.167572	58.275768	53.723026	53.323601	12.949531	25.032671	0.40000001	0.5	0.66666669	1	3.5363259	1.2300187	-32120.346	-44600.992	-144858.78	-181037.22	-14.24941	-109.4613	-9.7192402	-10.21745	9.7192402	10.21745	-0.3565	-0.82739002	547.414	793.34906	132.6423	131.55049	414.77173	661.79858	547.414	793.34906	187.19283	654.57642	360.22119	137.09248	0	1.6801511	135.21559	135.58632	135.21559	135.58632	3	3	0	0	2.1257684	2.3795397	1	1	0.77777779	0.69999999	0.78549999	1.5239	32.897186	0	5.2587838	7.7454643	0	9.1210184	0	25.385227	27.047791	27.047791	0	0	0	0	88.215919	70.572739	0	0	0	14.960114	3.49599	3.3359301	23.862217	23.862217	0	14.960114	0	34.506245	3.185575	3.185575	32.897186	0	88.215919	70.572739	5.2587838	7.7454643	0	0	2.0884802	2.062712	1.3637531	1.3615068	0	0.000251138	43.09	37.299999	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.3442218	6.0047355	6.3056221	135.21559	135.58632	169.14929	166.14241	122.625	121.375	143.35741	146.41153	13.566921	0	17.742489	0	81.251015	86.372002	12.949531	14.708499	31.30941	27.133842	5.5645456	4.5199099	0.22126512	0.18479002	3.0162053	3.0801761	2.225029	2.6882861	1.2399701	1.8111663	0.52600658	0.62099952	0.24951576	0.21466331	0.10494523	0.059320621	0.04138013	0.002844139	0.007735466	0	407.875	333.5	230.25	187.875	171.125	133.125	151	108	133.125	86	106.375	66.25	57.5	42.375	28.625	23.875	0.5	0.5	0.5	6.5	0.70710677	6.5192022	0.5	1.118034	0.5	0.70710677	0.70710677	0.5	-2.0550275	-2.0114191	-2.0452516	-2.0016785	-2.0176575	-1.9963641	-6.5519905	-5.1852365	-6.4989204	-5.075253	-6.3775163	-5.0715823	1.1436747	1.1588001	138.75	226.875	153	324.625	98.875	209.125	37.875	54.625	17.5	15.875	8.5	4.375	2.75	0.375	0.625	0	0.13659605	0.12769952	0.060430463	0.041666668	1.1639383	0.1317993	1.0502779	0.10576729	1.256036	0.16802034	1.5209334	0.12198638	1.7284094	0.1343191	1.6591485	0.21387638	0.48412427	0.53024578	0.57964581	0.9152056	0.84414506	0.52898407	2.2119999	0.60130906	3.129159	0.93889904	3.9019454	2.8003414	4.3117752	4.4373584	4.9433846	5.1800461	5.2311964	5.7185602	5.2143526	0	1.2410296	1.2230924	260.56995	263.26709	323.375	322	663.625	701.25	360.875	453.625	163.875	223	56.25	58.375	23.375	17	9.125	4.5	2.75	0.375	0.625	0	524.875	474.375	207.875	129	65	13.875	18.375	3.75	5.875	1.125	0.625	0.125	0	0	121.139	140.11299	88	120	9	11	40	46
Benzamide	2-aminobenzoic acid	No	OP	O=C(N)c1ccccc1	O=C(O)c1c(N)cccc1	3.5828784	1.8702676	-35048.418	-42454.48	-149249.41	-185919.45	-15.60645	-72.664513	-9.9405003	-8.6809797	9.9405003	8.6809797	-0.2142	-0.24627	18.889551	19.691551	291.79977	305.10773	291.79977	305.10773	1	1	1	1	0	0	0	0	1	2	6	6	16	17	1	3	2	5	9	10	6	6	24.697031	28.183899	1.5435644	1.6578765	7	7	0	0	0	7	7	0	1	1	1	2	0	0	0	2.2906082	2.4522195	-2.1963778	-2.2257819	-0.64762491	-0.59424585	0.69884193	0.65435815	2.1785934	2.2051375	-2.4580374	-2.3451076	-0.53807992	-0.50715613	0.76804841	0.72391689	2.265321	2.3097734	-1.8703184	-1.8886629	-0.49986199	-0.43132955	0.85431087	0.78920317	2.5005538	2.5302718	7.950449	7.950449	1	1	0.11111111	0.1	6	6	16	17	1	1	9	10	2	2	1	1	0.11111111	0.1	9	10	0	0	6.6902347	7.5604777	4.8723497	5.2422132	3.8867514	3.809401	4.6902347	4.5604777	4.3045306	4.7152143	2.6534829	2.7937562	2.1606836	2.0773504	3.1498299	2.9831634	0	0	0	0	0.98788172	1.0713906	0.71616614	0.77186263	5	5	4.8845725	11.882461	1.9415036	5.2541871	-10.977826	-12.142561	-5.9625802	-7.1354923	3.92E-14	7.66E-05	0	0	1.26E+10	1.76E+12	-1.4759426	-1.5653607	1.26E+10	1.76E+12	-12.139908	-13.181899	3.935123	4.1367579	4.503438	15.999376	4.9705257	9.6269312	5.0152464	5.0070691	-0.8169657	-0.80815661	-0.3876867	-0.44099873	0.080098078	0.11981144	1.9705637	2.0233982	-1.3703277	-1.3344121	-0.26386139	-0.31003183	0.16445385	0.18864295	2.0601146	2.1306241	-0.42881867	-0.40645686	-0.21605732	-0.22021709	0.19305076	0.22727992	2.2698753	2.3249345	0	0.018886067	1.981679	3.1770711	6.3138399	7.2799649	1.7640638	1.1760571	0.98498118	0.36359277	0.98498118	0.62380129	-1.3489712	-1.1724628	0	0	4.2678924	4.4804263	3.5864575	3.7950916	0	-0.98924792	14	5.0361872	14	14	1	1.061231	0	2.7022099	7.1111112	8.1000004	3.2396693	3.4082839	2	1.9911112	4.359375	5.2554688	1.8443956	2.0894046	1.0576172	1.1643749	0.89337915	1.09808	2	3	2	3	0	0	0.84899998	0.90899998	-1.637	-1.07516	3.4696252	1.8446927	-35118.898	-42564.742	-148654.45	-184861.63	-10.21253	-66.260918	-9.7223301	-9.1402903	9.7223301	9.1402903	-0.38657999	-0.21468	3.6122785	3.7460229	0	0.2423071	0.35185105	0.75769293	0.68967968	6	6	1	1	1	1	0	0	0.91635817	1.1003499	-0.91635817	-1.1003499	0.27227566	0.26604795	0.39925298	0.29758841	2.2085397	6.6995511	21.326929	19.270084	0	17.238026	17.238026	0	12.949531	10.324173	0	14.708499	0	0	24.509808	24.509808	36.764713	24.509808	0	0	0	0	0	13.566921	13.566921	6.6511192	14.418659	0.75470603	0.63497496	0.60268617	0.53017259	0.14952448	0.19267774	0.24529399	0.36502501	0.39731386	0.46982741	0.095769517	0.17234728	102.04801	92.22728	81.492561	77.005196	20.21804	27.98558	33.167572	53.018253	53.723026	68.240334	12.949531	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	3.5363259	1.567044	-32120.346	-38905.734	-144858.78	-180499.42	-14.24941	-67.67437	-9.7192402	-8.8607302	9.7192402	8.8607302	-0.3565	-0.31031001	547.414	637.51495	132.6423	219.74718	414.77173	430.73666	547.414	624.54602	187.19283	270.51535	360.22119	351.68195	0	15.31763	135.21559	145.24553	135.21559	145.24553	3	3	0	0	2.1257684	2.1560869	1	1	0.77777779	0.69999999	0.78549999	0.96700001	32.897186	32.897186	5.2587838	7.7454643	0	0	0	25.385227	27.047791	27.047791	0	0	0	0	88.215919	70.572739	0	0	0	2.7567475	3.49599	3.7813699	23.862217	23.862217	0	0	0	25.385227	3.185575	3.185575	32.897186	2.7567475	88.215919	103.46992	5.2587838	7.7454643	0	0	2.0884802	1.9412261	1.3637531	1.6122683	0	0.26677608	43.09	63.32	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.1508632	6.0047355	6.3392239	135.21559	145.24553	169.14929	177.67151	122.625	128	143.35741	152.8701	13.566921	0	17.742489	17.742489	81.251015	72.142067	12.949531	14.708499	31.30941	44.876331	5.5645456	4.5642428	0.22126512	0.1270265	3.0162053	3.0349832	2.225029	2.4157138	1.2399701	1.4106352	0.52600658	0.73106235	0.24951576	0.38597935	0.10494523	0.11208623	0.04138013	0.003856244	0.007735466	0	407.875	381.5	230.25	213.125	171.125	156.25	151	133.625	133.125	114.875	106.375	93	57.5	49.5	28.625	21.625	0.5	0.5	0.5	1.8708287	0.70710677	1.6583124	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.0550275	-2.1963334	-2.0452516	-2.1713998	-2.0176575	-2.1259847	-6.5519905	-5.2711887	-6.4989204	-5.0976734	-6.3775163	-5.0094485	1.1436747	1.1555315	138.75	150	153	182.75	98.875	131.5	37.875	60.5	17.5	25.75	8.5	7.375	2.75	0.375	0.625	0	0.13659605	0.2032	0.060430463	0.061739944	1.1639383	1.4094908	1.0502779	1.2912601	1.256036	1.4732922	1.5209334	1.7919354	1.7284094	2.0148771	1.6591485	1.9865204	0.48412427	1.0077485	0.57964581	0.26915452	0.84414506	0.61110789	2.2119999	1.5868884	3.129159	2.2980375	3.9019454	2.7796276	4.3117752	3.0924757	4.9433846	3.7266517	5.2311964	4.9489498	5.2143526	0	1.2410296	1.2451557	260.56995	270.54849	323.375	336.875	663.625	713.125	360.875	425.5	163.875	210.625	56.25	82.625	23.375	31.75	9.125	8.25	2.75	0.375	0.625	0	524.875	563.125	207.875	242.75	65	79.125	18.375	22.125	5.875	6	0.625	0.875	0	0	121.139	137.138	88	114	9	12	40	46
Benzamide	3-aminobenzoic acid	No	OP	O=C(N)c1ccccc1	O=C(O)c1cc(N)ccc1	3.5828784	2.8235953	-35048.418	-42450.945	-149249.41	-182610.55	-15.60645	-69.129768	-9.9405003	-8.8744297	9.9405003	8.8744297	-0.2142	-0.37266001	18.889551	19.691551	291.79977	307.95233	291.79977	307.95233	1	1	1	1	0	0	0	0	1	2	6	6	16	17	1	3	2	5	9	10	6	6	24.697031	28.183899	1.5435644	1.6578765	7	7	0	0	0	7	7	0	1	1	1	2	0	0	0	2.2906082	2.3725212	-2.1963778	-2.2243841	-0.64762491	-0.60842574	0.69884193	0.6635344	2.1785934	2.194077	-2.4580374	-2.3323245	-0.53807992	-0.52041966	0.76804841	0.7329824	2.265321	2.3085787	-1.8703184	-1.8851075	-0.49986199	-0.44178835	0.85431087	0.80050927	2.5005538	2.5197377	7.950449	7.950449	1	1	0.11111111	0.1	6	6	16	17	1	1	9	10	2	2	1	1	0.11111111	0.1	9	10	0	0	6.6902347	7.5604777	4.8723497	5.2422132	3.8867514	3.809401	4.6902347	4.5604777	4.3045306	4.6983771	2.6534829	2.7877734	2.1606836	2.0713673	3.1498299	2.9663265	0	0	0	0	0.98788172	1.0630852	0.71616614	0.77186263	5	5	4.8845725	-3.5188699	1.9415036	5.1283588	-10.977826	-25.130825	-5.9625802	-19.734068	3.92E-14	-1.07E-14	0	0	1.26E+10	3.93E+11	-1.4759426	-2.1319139	1.26E+10	3.93E+11	-12.139908	-13.772816	3.935123	3.9759228	4.503438	13.154058	4.9705257	7.1109176	5.0152464	5.3967566	-0.8169657	-0.81248587	-0.3876867	-0.45185375	0.080098078	0.13860972	1.9705637	2.0153043	-1.3703277	-1.334286	-0.26386139	-0.35029814	0.16445385	0.19603482	2.0601146	2.1265452	-0.42881867	-0.40850979	-0.21605732	-0.2271615	0.19305076	0.23892207	2.2698753	2.3171277	0	0	1.981679	3.269845	6.3138399	6.923811	1.7640638	1.3208628	0.98498118	0.40784252	0.98498118	0.67444617	-1.3489712	-1.1955163	0	0	4.2678924	4.4573636	3.5864575	3.7919948	0	-0.99421871	14	4.7645416	14	14	1	1.0361959	0	3.0721152	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.359375	5.2554688	1.8443956	2.0894046	1.0576172	1.336655	0.89337915	1.09808	2	3	2	3	0	0	0.84899998	0.94800001	-1.637	-1.07516	3.4696252	1.6595087	-35118.898	-42565.363	-148654.45	-181809.77	-10.21253	-66.88147	-9.7223301	-9.0825996	9.7223301	9.0825996	-0.38657999	-0.25091001	3.6122785	3.7422845	0	0.2423071	0.25764006	0.75769293	0.74235994	6	6	1	1	1	1	0	0	0.91635817	1.0728149	-0.91635817	-1.0728149	0.27227566	0.27151474	0.39925298	0.30526143	2.2085397	8.9080906	21.326929	17.061544	0	17.238026	17.238026	0	12.949531	10.324173	0	14.708499	0	0	24.509808	36.764713	36.764713	12.254904	0	0	0	0	0	13.566921	13.566921	6.6511192	14.418659	0.75470603	0.63497496	0.60268617	0.53017259	0.14952448	0.19267774	0.24529399	0.36502501	0.39731386	0.46982741	0.095769517	0.17234728	102.04801	92.22728	81.492561	77.005196	20.21804	27.98558	33.167572	53.018253	53.723026	68.240334	12.949531	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	3.5363259	2.4577556	-32120.346	-38906.242	-144858.78	-177505.06	-14.24941	-68.182098	-9.7192402	-8.90376	9.7192402	8.90376	-0.3565	-0.47222999	547.414	726.69794	132.6423	187.2265	414.77173	539.47144	547.414	726.69794	187.19283	211.38631	360.22119	515.31165	0	0	135.21559	145.24553	135.21559	145.24553	3	3	0	0	2.1257684	2.3019617	1	1	0.77777779	0	0.78549999	0.96700001	32.897186	32.897186	5.2587838	7.7454643	0	0	0	25.385227	27.047791	27.047791	0	0	0	0	88.215919	70.572739	0	0	0	2.7567475	3.49599	3.7813699	23.862217	23.862217	0	0	0	25.385227	3.185575	3.185575	32.897186	2.7567475	88.215919	103.46992	5.2587838	7.7454643	0	0	2.0884802	2.1958089	1.3637531	1.4683417	0	0	43.09	63.32	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.2245147	6.0047355	6.3255587	135.21559	145.24553	169.14929	177.67151	122.625	129	143.35741	156.02254	13.566921	0	17.742489	17.742489	81.251015	72.142067	12.949531	14.708499	31.30941	44.876331	5.5645456	3.5392623	0.22126512	0.1304931	3.0162053	3.0948782	2.225029	2.6385663	1.2399701	1.6105855	0.52600658	0.72747195	0.24951576	0.33414441	0.10494523	0.088530593	0.04138013	0.007518175	0.007735466	0	407.875	387.375	230.25	222	171.125	156.75	151	130.75	133.125	111.5	106.375	90.375	57.5	60.875	28.625	34.5	0.5	0.5	0.5	6.5	0.70710677	6.5192022	0.5	1.118034	0.5	0.5	0.70710677	1.2247449	-2.0550275	-2.1110818	-2.0452516	-2.084789	-2.0176575	-2.0673547	-6.5519905	-5.3455315	-6.4989204	-5.1439247	-6.3775163	-5.1188793	1.1436747	1.1644319	138.75	161.375	153	195.375	98.875	140.375	37.875	53	17.5	20.375	8.5	6	2.75	0.625	0.625	0	0.13659605	0.18181819	0.060430463	0.052581262	1.1639383	1.0307541	1.0502779	0.97279978	1.256036	1.031307	1.5209334	1.2106674	1.7284094	1.3224846	1.6591485	1.2855564	0.48412427	0.8422876	0.57964581	0.79268152	0.84414506	0.50145614	2.2119999	1.0152763	3.129159	1.606954	3.9019454	2.1374953	4.3117752	2.5181036	4.9433846	3.5447412	5.2311964	5.3354154	5.2143526	0	1.2410296	1.2380788	260.56995	273.71036	323.375	338.875	663.625	758.625	360.875	464.875	163.875	224.125	56.25	79.875	23.375	28.5	9.125	6.875	2.75	0.625	0.625	0	524.875	597.25	207.875	269.5	65	83.75	18.375	26.875	5.875	8.125	0.625	0.875	0	0	121.139	137.138	88	117	9	11	40	46
Benzamide	4-aminobenzoic acid	No	OP	O=C(N)c1ccccc1	O=C(O)c1ccc(N)cc1	3.5828784	4.0504847	-35048.418	-42452.867	-149249.41	-181920.14	-15.60645	-70.638008	-9.9405003	-8.9059801	9.9405003	8.9059801	-0.2142	-0.25279999	18.889551	19.691551	291.79977	308.88821	291.79977	308.88821	1	1	1	1	0	0	0	0	1	2	6	6	16	17	1	3	2	5	9	10	6	6	24.697031	28.183899	1.5435644	1.6578765	7	7	0	0	0	7	7	0	1	1	1	2	0	0	0	2.2906082	2.3101141	-2.1963778	-2.223964	-0.64762491	-0.62573951	0.69884193	0.67825997	2.1785934	2.1908302	-2.4580374	-2.3297117	-0.53807992	-0.52494848	0.76804841	0.75860375	2.265321	2.308213	-1.8703184	-1.8840221	-0.49986199	-0.46451047	0.85431087	0.82201415	2.5005538	2.5166364	7.950449	7.950449	1	1	0.11111111	0.1	6	6	16	17	1	1	9	10	2	2	1	1	0.11111111	0.1	9	10	0	0	6.6902347	7.5604777	4.8723497	5.2422132	3.8867514	3.809401	4.6902347	4.5604777	4.3045306	4.6983771	2.6534829	2.7877734	2.1606836	2.0713673	3.1498299	2.9663265	0	0	0	0	0.98788172	1.045857	0.71616614	0.77186263	5	6	4.8845725	0.019747263	1.9415036	5.1323423	-10.977826	-21.753401	-5.9625802	-16.358482	3.92E-14	-1.91E-14	0	0	1.26E+10	2.09E+12	-1.4759426	-2.5087388	1.26E+10	2.09E+12	-12.139908	-13.870193	3.935123	3.9932096	4.503438	12.997119	4.9705257	7.2526774	5.0152464	5.3949175	-0.8169657	-0.81289911	-0.3876867	-0.45636684	0.080098078	0.13205342	1.9705637	2.0114808	-1.3703277	-1.3342681	-0.26386139	-0.32696947	0.16445385	0.19589595	2.0601146	2.1242905	-0.42881867	-0.40779942	-0.21605732	-0.23028746	0.19305076	0.2393512	2.2698753	2.3133037	0	0	1.981679	3.2420282	6.3138399	7.2391391	1.7640638	1.4276567	0.98498118	0.33934745	0.98498118	0.60905409	-1.3489712	-1.1538885	0	0	4.2678924	4.4764018	3.5864575	3.7945511	0	-0.98533946	14	5.172564	14	14	1	1.0794569	0	2.5173626	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.359375	5.2554688	1.8443956	2.0894046	1.0576172	1.336655	0.89337915	1.09808	2	3	2	3	0	0	0.84899998	0.91100001	-1.637	-1.07516	3.4696252	3.0173845	-35118.898	-42564.711	-148654.45	-181238.53	-10.21253	-66.230087	-9.7223301	-9.1469202	9.7223301	9.1469202	-0.38657999	-0.47637001	3.6122785	3.7422845	1	0.2423071	0.17291833	0.75769293	0.82708168	6	6	1	1	1	1	0	0	0.91635817	1.0707543	-0.91635817	-1.0707543	0.27227566	0.27199236	0.39925298	0.30584934	2.2085397	8.9080906	21.326929	17.061544	0	17.238026	17.238026	0	12.949531	10.324173	0	14.708499	0	0	24.509808	49.019615	36.764713	0	0	0	0	0	0	13.566921	13.566921	6.6511192	14.418659	0.75470603	0.63497496	0.60268617	0.53017259	0.14952448	0.19267774	0.24529399	0.36502501	0.39731386	0.46982741	0.095769517	0.17234728	102.04801	92.22728	81.492561	77.005196	20.21804	27.98558	33.167572	53.018253	53.723026	68.240334	12.949531	25.032671	0.40000001	0.5	0.66666669	1	3.5363259	3.2461085	-32120.346	-38907.234	-144858.78	-176835.44	-14.24941	-69.177269	-9.7192402	-8.9711599	9.7192402	8.9711599	-0.3565	-0.45027	547.414	770.69543	132.6423	133.26738	414.77173	637.42804	547.414	770.69543	187.19283	234.86349	360.22119	535.83197	0	0	135.21559	145.24553	135.21559	145.24553	3	3	0	0	2.1257684	2.3706229	1	1	0.77777779	0.69999999	0.78549999	0.96700001	32.897186	32.897186	5.2587838	7.7454643	0	0	0	25.385227	27.047791	27.047791	0	0	0	0	88.215919	70.572739	0	0	0	2.7567475	3.49599	3.7813699	23.862217	23.862217	0	0	0	25.385227	3.185575	3.185575	32.897186	2.7567475	88.215919	103.46992	5.2587838	7.7454643	0	0	2.0884802	2.3353014	1.3637531	1.3196912	0	0	43.09	63.32	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.3442218	6.0047355	6.3056221	135.21559	145.24553	169.14929	177.67151	122.625	131.125	143.35741	155.002	13.566921	0	17.742489	17.742489	81.251015	72.142067	12.949531	14.708499	31.30941	44.876331	5.5645456	2.3384914	0.22126512	0.150443	3.0162053	3.1309018	2.225029	2.8100748	1.2399701	1.6948563	0.52600658	0.69907188	0.24951576	0.2994253	0.10494523	0.047826093	0.04138013	0.005983073	0.007735466	0	407.875	383.625	230.25	223	171.125	158.25	151	128.125	133.125	103.25	106.375	85.625	57.5	60.75	28.625	36.5	0.5	0.5	0.5	6.5192022	0.70710677	6.5	0.5	1	0.5	1.118034	0.70710677	0.5	-2.0550275	-2.0921612	-2.0452516	-2.0799642	-2.0176575	-2.0517123	-6.5519905	-5.3155527	-6.4989204	-5.2474322	-6.3775163	-5.1388597	1.1436747	1.1727194	138.75	165.875	153	216.5	98.875	146.125	37.875	46.875	17.5	17	8.5	2.25	2.75	0.625	0.625	0	0.13659605	0.16192733	0.060430463	0.027317073	1.1639383	0.69692993	1.0502779	0.73060381	1.256036	0.748124	1.5209334	0.79286695	1.7284094	0.80904996	1.6591485	0.83284754	0.48412427	0.77597016	0.57964581	0.7875818	0.84414506	0.17122865	2.2119999	0.14983687	3.129159	0.59652144	3.9019454	1.2198519	4.3117752	1.5963459	4.9433846	3.8181264	5.2311964	5.6351671	5.2143526	0	1.2410296	1.2235585	260.56995	273.07642	323.375	334.125	663.625	771.875	360.875	490.125	163.875	226.875	56.25	73.25	23.375	25.625	9.125	3.5	2.75	0.625	0.625	0	524.875	606	207.875	273.625	65	80.75	18.375	26.375	5.875	8.625	0.625	1.25	0	0	121.139	137.138	88	120	9	11	40	46
Benzamide	2-methoxybenzoic acid	No	OP	O=C(N)c1ccccc1	O=C(O)c1c(OC)cccc1	3.5828784	3.1574333	-35048.418	-48324.402	-149249.41	-221177.33	-15.60645	-102.34621	-9.9405003	-9.3670101	9.9405003	9.3670101	-0.2142	-0.38256001	18.889551	21.820345	291.79977	327.28217	291.79977	327.28217	1	1	1	1	0	0	0	0	1	3	6	6	16	19	1	2	2	5	9	11	6	7	24.697031	27.955736	1.5435644	1.4713545	7	8	0	0	0	7	8	0	1	0	1	3	0	0	0	2.2906082	2.4881821	-2.1963778	-2.2511232	-0.64762491	-0.62891197	0.69884193	0.63345999	2.1785934	2.2366581	-2.4580374	-2.2597575	-0.53807992	-0.55017483	0.76804841	0.73633301	2.265321	2.3484578	-1.8703184	-1.9703829	-0.49986199	-0.44316489	0.85431087	0.81056511	2.5005538	2.5265718	7.950449	11.619656	1	2	0.11111111	0.18181819	6	6	16	19	1	1	9	11	2	2	1	2	0.11111111	0.18181819	9	12	0	0	6.6902347	8.2675848	4.8723497	6.0731111	3.8867514	4.809401	4.6902347	5.5604777	4.3045306	5.2532187	2.6534829	3.1174536	2.1606836	2.0773504	3.1498299	2.9831634	0	0	0	0	0.98788172	1.063979	0.71616614	0.76807731	5	5	4.8845725	23.69462	1.9415036	5.4289856	-10.977826	-6.9940023	-5.9625802	7.835784	3.92E-14	3.23E-14	0	0	1.26E+10	3.05E+09	-1.4759426	-4.1448755	1.26E+10	3.05E+09	-12.139908	-12.710287	3.935123	3.426358	4.503438	20.13913	4.9705257	7.0034924	5.0152464	14.829786	-0.8169657	-0.78573012	-0.3876867	-0.45487303	0.080098078	0.062414531	1.9705637	2.0656576	-1.3703277	-0.88776058	-0.26386139	-0.34250471	0.16445385	0.15613264	2.0601146	2.1825528	-0.42881867	-0.48360059	-0.21605732	-0.21768676	0.19305076	0.17267431	2.2698753	2.3459651	0	0.019303005	1.981679	3.1315875	6.3138399	5.8998499	1.7640638	3.0536287	0.98498118	1.0414505	0.98498118	1.3450027	-1.3489712	-1.6396352	0	0	4.2678924	4.4173875	3.5864575	4.089179	0	-0.99641997	14	4.5554442	14	14	1	1.0240217	0	3.3578286	7.1111112	9.090909	3.2396693	4.1326532	2	2.2145329	4.359375	6.5231295	1.8443956	2.8546913	1.0576172	1.4780163	0.89337915	1.6928656	2	3	2	1	0	0	0.84899998	1.5369999	-1.637	-1.40466	3.4696252	2.7926965	-35118.898	-48481.934	-148654.45	-220130.25	-10.21253	-101.58044	-9.7223301	-9.2286301	9.7223301	9.2286301	-0.38657999	-0.48047	3.6122785	4.0857267	0	0.2423071	0.44416329	0.75769293	0.56017053	6	6	1	1	1	2	0	0	0.91635817	1.1313336	-0.91635817	-1.1313336	0.27227566	0.25964084	0.39925298	0.30683586	2.2085397	24.997658	21.326929	40.524761	0	0	17.238026	0	12.949531	10.324173	0	14.708499	0	0	24.509808	24.509808	36.764713	24.509808	0	0	0	0	0	13.566921	13.566921	6.6511192	10.271297	0.75470603	0.7009362	0.60268617	0.44585112	0.14952448	0.14587718	0.24529399	0.2990638	0.39731386	0.55414891	0.095769517	0.1531866	102.04801	114.54204	81.492561	72.857834	20.21804	23.838217	33.167572	48.870888	53.723026	90.555092	12.949531	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	3.5363259	2.856827	-32120.346	-45012.008	-144858.78	-216300.42	-14.24941	-100.15726	-9.7192402	-9.4291296	9.7192402	9.4291296	-0.3565	-0.45504001	547.414	791.20441	132.6423	350.66409	414.77173	442.25107	547.414	789.49365	187.19283	415.52991	360.22119	373.84937	0	1.8251319	135.21559	163.41292	135.21559	163.41292	3	3	0	0	2.1257684	2.2803936	1	1	0.77777779	0.72727275	0.78549999	1.3934	32.897186	10.999887	5.2587838	7.7454643	0	0	0	25.385227	27.047791	27.047791	0	35.383869	0	0	88.215919	70.572739	0	0	0	5.2434282	3.49599	3.9953301	23.862217	23.862217	0	10.999887	0	25.385227	3.185575	8.4290028	32.897186	0	88.215919	70.572739	5.2587838	7.7454643	0	35.383869	2.0884802	2.0663366	1.3637531	1.7645204	0	0.28708699	43.09	46.529999	0.7642045	0.68403846	4.1699252	4.4594316	2.1498685	2.2482128	6.0047355	6.6247077	135.21559	163.41292	169.14929	198.09073	122.625	143	143.35741	167.94308	13.566921	2.503756	17.742489	0	81.251015	109.55946	12.949531	14.708499	31.30941	29.637598	5.5645456	5.1111073	0.22126512	0.23003766	3.0162053	2.86061	2.225029	2.0033534	1.2399701	1.1049311	0.52600658	0.47816193	0.24951576	0.23604259	0.10494523	0.089371555	0.04138013	0.009937301	0.007735466	0	407.875	464.25	230.25	261.25	171.125	199.75	151	179.25	133.125	160.375	106.375	122	57.5	64.25	28.625	31.75	0.5	0.5	0.5	2	0.70710677	1.5	0.5	0.5	0.5	0.70710677	0.70710677	1.118034	-2.0550275	-2.1626208	-2.0452516	-2.1466377	-2.0176575	-2.1210837	-6.5519905	-5.4193163	-6.4989204	-5.3647571	-6.3775163	-5.3303561	1.1436747	1.1698717	138.75	170.875	153	198.875	98.875	141.75	37.875	54.875	17.5	21.375	8.5	7.75	2.75	0.75	0.625	0	0.13659605	0.11138923	0.060430463	0.043235704	1.1639383	1.1539232	1.0502779	1.1115481	1.256036	1.2038478	1.5209334	1.4218197	1.7284094	1.6339142	1.6591485	1.7205881	0.48412427	1.1415124	0.57964581	0.51193792	0.84414506	0.57301962	2.2119999	1.9471911	3.129159	3.0087571	3.9019454	3.6416967	4.3117752	3.9495811	4.9433846	4.3131318	5.2311964	5.1684556	5.2143526	0	1.2410296	1.2708062	260.56995	292.4325	323.375	371.625	663.625	679.375	360.875	343.25	163.875	160.625	56.25	58.375	23.375	22.25	9.125	7.75	2.75	0.75	0.625	0	524.875	508.5	207.875	144.375	65	18.875	18.375	3.5	5.875	0.875	0.625	0	0	0	121.139	152.149	88	150	9	14	40	50
Benzamide	3-methoxybenzoic acid	No	OP	O=C(N)c1ccccc1	O=C(O)c1cc(OC)ccc1	3.5828784	2.1607454	-35048.418	-48327.379	-149249.41	-217159.03	-15.60645	-105.00012	-9.9405003	-9.3951397	9.9405003	9.3951397	-0.2142	-0.50316	18.889551	21.820345	291.79977	332.83936	291.79977	332.83936	1	1	1	1	0	0	0	0	1	3	6	6	16	19	1	2	2	5	9	11	6	7	24.697031	27.955736	1.5435644	1.4713545	7	8	0	0	0	7	8	0	1	0	1	3	0	0	0	2.2906082	2.3716021	-2.1963778	-2.2502959	-0.64762491	-0.62943429	0.69884193	0.64335066	2.1785934	2.2220354	-2.4580374	-2.2509913	-0.53807992	-0.55103028	0.76804841	0.71053165	2.265321	2.3467748	-1.8703184	-1.9672123	-0.49986199	-0.42657	0.85431087	0.80596524	2.5005538	2.5173752	7.950449	11.619656	1	2	0.11111111	0.18181819	6	6	16	19	1	1	9	11	2	2	1	2	0.11111111	0.18181819	9	12	0	0	6.6902347	8.2675848	4.8723497	6.0731111	3.8867514	4.809401	4.6902347	5.5604777	4.3045306	5.236382	2.6534829	3.1114707	2.1606836	2.0713673	3.1498299	2.9663265	0	0	0	0	0.98788172	1.0630498	0.71616614	0.76807731	5	6	4.8845725	12.824686	1.9415036	5.3133817	-10.977826	-15.592318	-5.9625802	-3.8112648	3.92E-14	0.000249591	0	0	1.26E+10	5.04E+11	-1.4759426	-4.885263	1.26E+10	5.04E+11	-12.139908	-9.6909275	3.935123	3.3902967	4.503438	16.627472	4.9705257	7.932023	5.0152464	11.781053	-0.8169657	-0.78871047	-0.3876867	-0.46836436	0.080098078	0.071942084	1.9705637	2.054704	-1.3703277	-0.88700759	-0.26386139	-0.39612186	0.16445385	0.15877338	2.0601146	2.1763473	-0.42881867	-0.48330703	-0.21605732	-0.21785948	0.19305076	0.18108861	2.2698753	2.3372076	0	0.019178271	1.981679	3.2094586	6.3138399	5.9829812	1.7640638	3.1417384	0.98498118	1.0063033	0.98498118	1.2851322	-1.3489712	-1.5992471	0	0	4.2678924	4.400394	3.5864575	4.0868974	0	-0.99604809	14	4.5985265	14	14	1	1.0261482	0	3.2989113	7.1111112	9.090909	3.2396693	4.1326532	2	2.5	4.359375	6.5231295	1.8443956	2.8546913	1.0576172	1.6685418	0.89337915	1.6928656	2	3	2	1	0	0	0.84899998	1.576	-1.637	-1.40466	3.4696252	2.1354787	-35118.898	-48484.105	-148654.45	-215672.8	-10.21253	-103.76401	-9.7223301	-9.2091799	9.7223301	9.2091799	-0.38657999	-0.56172001	3.6122785	4.0819883	0	0.2423071	0.31464759	0.75769293	0.68898523	6	6	1	1	1	2	0	0	0.91635817	1.0925919	-0.91635817	-1.0925919	0.27227566	0.26662898	0.39925298	0.31840932	2.2085397	27.206198	21.326929	38.316223	0	0	17.238026	0	12.949531	10.324173	0	14.708499	0	0	24.509808	36.764713	36.764713	12.254904	0	0	0	0	0	13.566921	13.566921	6.6511192	10.271297	0.75470603	0.7009362	0.60268617	0.44585112	0.14952448	0.14587718	0.24529399	0.2990638	0.39731386	0.55414891	0.095769517	0.1531866	102.04801	114.54204	81.492561	72.857834	20.21804	23.838217	33.167572	48.870888	53.723026	90.555092	12.949531	25.032671	0.40000001	0.5	0.66666669	1	3.5363259	2.1592958	-32120.346	-45015.559	-144858.78	-212287.98	-14.24941	-103.70963	-9.7192402	-9.4424	9.7192402	9.4424	-0.3565	-0.53454	547.414	893.9718	132.6423	280.77606	414.77173	614.81659	547.414	892.35095	187.19283	292.03146	360.22119	600.23785	0	1.7024596	135.21559	163.41292	135.21559	163.41292	3	3	0	0	2.1257684	2.4239707	1	1	0.77777779	0.090909094	0.78549999	1.3934	32.897186	10.999887	5.2587838	7.7454643	0	0	0	25.385227	27.047791	27.047791	0	35.383869	0	0	88.215919	70.572739	0	0	0	5.2434282	3.49599	3.9953301	23.862217	23.862217	0	10.999887	0	25.385227	3.185575	8.4290028	32.897186	0	88.215919	70.572739	5.2587838	7.7454643	0	35.383869	2.0884802	2.067975	1.3637531	1.7646123	0	0.28638485	43.09	46.529999	0.7642045	0.68403846	4.1699252	4.4594316	2.1498685	2.4086046	6.0047355	6.6027679	135.21559	163.41292	169.14929	198.09073	122.625	143.125	143.35741	169.26813	13.566921	2.503756	17.742489	0	81.251015	109.55946	12.949531	14.708499	31.30941	29.637598	5.5645456	4.6526527	0.22126512	0.24250837	3.0162053	2.9091244	2.225029	2.2161102	1.2399701	1.3343885	0.52600658	0.53487939	0.24951576	0.20117687	0.10494523	0.053149614	0.04138013	0.002084447	0.007735466	0	407.875	423.875	230.25	243.25	171.125	182.875	151	156.125	133.125	125.75	106.375	93	57.5	51.5	28.625	28.5	0.5	6.5192022	0.5	0.5	0.70710677	6.5	0.5	0.5	0.5	0.70710677	0.70710677	0.86602539	-2.0550275	-2.1148362	-2.0452516	-2.1107414	-2.0176575	-2.1074567	-6.5519905	-5.2262897	-6.4989204	-5.2119718	-6.3775163	-4.9579058	1.1436747	1.1783911	138.75	196.75	153	261.125	98.875	170.75	37.875	56.25	17.5	17.25	8.5	4.5	2.75	0.25	0.625	0	0.13659605	0.099111415	0.060430463	0.028823059	1.1639383	0.71256977	1.0502779	0.6711812	1.256036	0.85984683	1.5209334	0.99331605	1.7284094	1.0828745	1.6591485	0.97747338	0.48412427	0.56085849	0.57964581	0.28942308	0.84414506	0.50524002	2.2119999	1.1552228	3.129159	1.7107339	3.9019454	2.5303166	4.3117752	3.8264737	4.9433846	5.054924	5.2311964	5.6704912	5.2143526	0	1.2410296	1.2664098	260.56995	296.80362	323.375	375.875	663.625	713	360.875	403.375	163.875	187.375	56.25	59.875	23.375	18.125	9.125	4.5	2.75	0.25	0.625	0	524.875	516.25	207.875	142.25	65	16.625	18.375	3.625	5.875	0.875	0.625	0	0	0	121.139	152.149	88	156	9	13	40	50
Benzamide	4-methoxybenzoic acid	No	OP	O=C(N)c1ccccc1	O=C(O)c1ccc(OC)cc1	3.5828784	3.5508871	-35048.418	-48328.68	-149249.41	-215069.89	-15.60645	-106.62489	-9.9405003	-9.4773397	9.9405003	9.4773397	-0.2142	-0.40463999	18.889551	21.820345	291.79977	333.41901	291.79977	333.41901	1	1	1	1	0	0	0	0	1	3	6	6	16	19	1	2	2	5	9	11	6	7	24.697031	27.955736	1.5435644	1.4713545	7	8	0	0	0	7	8	0	1	0	1	3	0	0	0	2.2906082	2.2813592	-2.1963778	-2.2500479	-0.64762491	-0.63945007	0.69884193	0.65272903	2.1785934	2.2176831	-2.4580374	-2.2489605	-0.53807992	-0.53807992	0.76804841	0.69683492	2.265321	2.3462913	-1.8703184	-1.9663763	-0.49986199	-0.41864678	0.85431087	0.80024457	2.5005538	2.5146284	7.950449	11.619656	1	2	0.11111111	0.18181819	6	6	16	19	1	1	9	11	2	2	1	2	0.11111111	0.18181819	9	12	0	0	6.6902347	8.2675848	4.8723497	6.0731111	3.8867514	4.809401	4.6902347	5.5604777	4.3045306	5.236382	2.6534829	3.1114707	2.1606836	2.0713673	3.1498299	2.9663265	0	0	0	0	0.98788172	1.0584278	0.71616614	0.76807731	5	7	4.8845725	16.575975	1.9415036	5.4562054	-10.977826	-11.712344	-5.9625802	0.070090547	3.92E-14	0.000192666	0	0	1.26E+10	1.32E+09	-1.4759426	-6.1862235	1.26E+10	1.32E+09	-12.139908	-9.4307775	3.935123	3.3286722	4.503438	16.637571	4.9705257	7.7208147	5.0152464	11.782434	-0.8169657	-0.78913039	-0.3876867	-0.45096987	0.080098078	0.083411135	1.9705637	2.0495265	-1.3703277	-0.88680965	-0.26386139	-0.34336516	0.16445385	0.16445385	2.0601146	2.1731272	-0.42881867	-0.48339725	-0.21605732	-0.21605732	0.19305076	0.19305076	2.2698753	2.3327622	0	0.012564219	1.981679	3.2090039	6.3138399	6.0659175	1.7640638	3.267777	0.98498118	0.97750384	0.98498118	1.2700218	-1.3489712	-1.586045	0	0	4.2678924	4.4141722	3.5864575	4.0887475	0	-0.99350101	14	4.8156781	14	14	1	1.0399863	0	3.0023496	7.1111112	9.090909	3.2396693	4.1326532	2	2.5	4.359375	6.5231295	1.8443956	2.8546913	1.0576172	1.6685418	0.89337915	1.6928656	2	3	2	1	0	0	0.84899998	1.539	-1.637	-1.40466	3.4696252	3.3272574	-35118.898	-48485.883	-148654.45	-213863.75	-10.21253	-105.30401	-9.7223301	-9.2849903	9.7223301	9.2849903	-0.38657999	-0.49022999	3.6122785	4.0819883	0	0.2423071	0.14800239	0.75769293	0.85513669	6	6	1	1	1	2	0	0	0.91635817	1.0896252	-0.91635817	-1.0896252	0.27227566	0.26728249	0.39925298	0.31929502	2.2085397	27.206198	21.326929	38.316223	0	0	17.238026	0	12.949531	10.324173	0	14.708499	0	0	24.509808	49.019615	36.764713	0	0	0	0	0	0	13.566921	13.566921	6.6511192	10.271297	0.75470603	0.7009362	0.60268617	0.44585112	0.14952448	0.14587718	0.24529399	0.2990638	0.39731386	0.55414891	0.095769517	0.1531866	102.04801	114.54204	81.492561	72.857834	20.21804	23.838217	33.167572	48.870888	53.723026	90.555092	12.949531	25.032671	0.40000001	0.42857143	0.66666669	0.75	3.5363259	3.3044326	-32120.346	-45016.66	-144858.78	-210358.31	-14.24941	-104.63957	-9.7192402	-9.5180998	9.7192402	9.5180998	-0.3565	-0.45664001	547.414	1021.3279	132.6423	150.92209	414.77173	872.00629	547.414	1019.7274	187.19283	251.43427	360.22119	768.27417	0	1.6194813	135.21559	163.41292	135.21559	163.41292	3	4	0	0	2.1257684	2.5908844	1	1	0.77777779	0.72727275	0.78549999	1.3934	32.897186	10.999887	5.2587838	7.7454643	0	0	0	25.385227	27.047791	27.047791	0	35.383869	0	0	88.215919	70.572739	0	0	0	5.2434282	3.49599	3.9953301	23.862217	23.862217	0	10.999887	0	25.385227	3.185575	8.4290028	32.897186	0	88.215919	70.572739	5.2587838	7.7454643	0	35.383869	2.0884802	2.554352	1.3637531	1.3203362	0	0.28631788	43.09	46.529999	0.7642045	0.68403846	4.1699252	4.4594316	2.1498685	2.5410447	6.0047355	6.5738969	135.21559	163.41292	169.14929	198.09073	122.625	143.75	143.35741	168.82259	13.566921	2.503756	17.742489	0	81.251015	109.55946	12.949531	14.708499	31.30941	29.637598	5.5645456	5.2732921	0.22126512	0.23011217	3.0162053	2.9489603	2.225029	2.304764	1.2399701	1.3859372	0.52600658	0.54140872	0.24951576	0.19918504	0.10494523	0.055058561	0.04138013	0.002110697	0.007735466	0	407.875	426.75	230.25	246.25	171.125	185.25	151	157.5	133.125	131	106.375	95	57.5	59.75	28.625	34.375	0.5	6.5	0.5	0.5	0.70710677	6.5192022	0.5	0.5	0.5	1.118034	0.70710677	1.2247449	-2.0550275	-2.1016572	-2.0452516	-2.0780852	-2.0176575	-2.0722976	-6.5519905	-5.3577099	-6.4989204	-5.27703	-6.3775163	-4.9581866	1.1436747	1.1770983	138.75	212.125	153	273.875	98.875	179.5	37.875	55.375	17.5	16.875	8.5	4.875	2.75	0.25	0.625	0	0.13659605	0.096491225	0.060430463	0.031746034	1.1639383	0.92673951	1.0502779	0.93176979	1.256036	1.1992441	1.5209334	1.4596764	1.7284094	1.7185616	1.6591485	1.2064549	0.48412427	0.53066885	0.57964581	0.41722259	0.84414506	0.61663437	2.2119999	1.4657971	3.129159	2.1147196	3.9019454	3.1490932	4.3117752	4.119379	4.9433846	5.5440536	5.2311964	5.786396	5.2143526	0	1.2410296	1.265407	260.56995	295.35953	323.375	373.75	663.625	733	360.875	425.375	163.875	194.5	56.25	59.5	23.375	17.875	9.125	5	2.75	0.25	0.625	0	524.875	520.875	207.875	151.5	65	15	18.375	4.125	5.875	1	0.625	0.125	0	0	121.139	152.149	88	162	9	13	40	50
Benzamide	2-methylbenzoic acid	No	OP	O=C(N)c1ccccc1	O=C(O)c1c(C)cccc1	3.5828784	2.0754995	-35048.418	-40947.34	-149249.41	-183842.44	-15.60645	-74.286819	-9.9405003	-9.7182503	9.9405003	9.7182503	-0.2142	-0.42807001	18.889551	21.018345	291.79977	310.29349	291.79977	310.29349	1	1	1	1	0	0	0	0	1	2	6	6	16	18	1	2	2	4	9	10	6	7	24.697031	25.058651	1.5435644	1.3921472	7	8	0	0	0	7	8	0	1	0	1	2	0	0	0	2.2906082	2.4522195	-2.1963778	-2.2797725	-0.64762491	-0.56033242	0.69884193	0.61995232	2.1785934	2.2670164	-2.4580374	-2.1894598	-0.53807992	-0.46596941	0.76804841	0.70075631	2.265321	2.3782842	-1.8703184	-1.9935818	-0.49986199	-0.41206786	0.85431087	0.75466013	2.5005538	2.5643148	7.950449	9.7036562	1	1	0.11111111	0.1	6	6	16	18	1	1	9	10	2	2	1	1	0.11111111	0.1	9	11	0	0	6.6902347	7.5604777	4.8723497	5.6648631	3.8867514	4.809401	4.6902347	5.5604777	4.3045306	4.7152143	2.6534829	3.0050812	2.1606836	2.5773504	3.1498299	3.5605135	0	0	0	0	0.98788172	1.0085185	0.71616614	0.72640705	5	5	4.8845725	19.987438	1.9415036	4.0141187	-10.977826	-7.3988876	-5.9625802	6.5214858	3.92E-14	2.79E-05	0	0	1.26E+10	3.45E+11	-1.4759426	-2.6635847	1.26E+10	3.45E+11	-12.139908	-8.4712286	3.935123	3.1056345	4.503438	16.3368	4.9705257	6.3461704	5.0152464	13.920373	-0.8169657	-0.75107515	-0.3876867	-0.3916522	0.080098078	0.089873739	1.9705637	2.0788174	-1.3703277	-0.85420024	-0.26386139	-0.27715388	0.16445385	0.16344237	2.0601146	2.1849043	-0.42881867	-0.47890645	-0.21605732	-0.20201433	0.19305076	0.19390401	2.2698753	2.3655367	0	0.024352735	1.981679	2.2959795	6.3138399	4.9241247	1.7640638	2.0987177	0.98498118	1.5691592	0.98498118	1.8346711	-1.3489712	-1.8587286	0	0	4.2678924	4.2130008	3.5864575	3.881639	0	-0.99526489	14	4.6773944	14	14	1	1.0305265	0	3.191117	7.1111112	8.1000004	3.2396693	3.4082839	2	1.9911112	4.359375	5.5951948	1.8443956	2.2441437	1.0576172	1.2599444	0.89337915	1.2556422	2	2	2	1	0	0	0.84899998	1.8789999	-1.637	-1.8282	3.4696252	2.0656672	-35118.898	-41061.328	-148654.45	-182549.69	-10.21253	-70.775902	-9.7223301	-9.61905	9.7223301	9.61905	-0.38657999	-0.42188999	3.6122785	3.9064074	0	0.2423071	0.34902626	0.75769293	0.65637058	6	6	1	1	1	1	0	0	0.91635817	0.8926658	-0.91635817	-0.8926658	0.27227566	0.32653949	0.39925298	0.36685961	2.2085397	15.004698	21.326929	17.061544	0	0	17.238026	0	12.949531	10.324173	0	14.708499	0	0	24.509808	33.211121	36.764713	36.764713	0	0	0	0	0	13.566921	13.566921	6.6511192	7.7675405	0.75470603	0.68757242	0.60268617	0.6152603	0.14952448	0.14375429	0.24529399	0.31242761	0.39731386	0.3847397	0.095769517	0.16867331	102.04801	102.04208	81.492561	91.310295	20.21804	21.334461	33.167572	46.367134	53.723026	57.098915	12.949531	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	3.5363259	1.8891366	-32120.346	-38253.258	-144858.78	-179469.69	-14.24941	-73.368767	-9.7192402	-9.7938099	9.7192402	9.7938099	-0.3565	-0.37024	547.414	639.83118	132.6423	222.7169	414.77173	418.83618	547.414	638.10931	187.19283	279.03186	360.22119	359.04367	0	1.7556747	135.21559	148.40921	135.21559	148.40921	3	3	0	0	2.1257684	2.1678233	1	1	0.77777779	0	0.78549999	1.69322	32.897186	0	5.2587838	7.7454643	0	0	0	25.385227	27.047791	30.233366	0	0	0	0	88.215919	70.572739	0	0	0	33.326015	3.49599	3.8138299	23.862217	23.862217	0	0	0	25.385227	3.185575	6.37115	32.897186	0	88.215919	70.572739	5.2587838	7.7454643	0	33.326015	2.0884802	1.8932508	1.3637531	1.6978197	0	0.29544866	43.09	37.299999	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.1508632	6.0047355	6.3392239	135.21559	148.40921	169.14929	187.42935	122.625	135	143.35741	157.06467	13.566921	0	17.742489	0	81.251015	97.059509	12.949531	14.708499	31.30941	27.133842	5.5645456	5.5805168	0.22126512	0.35614181	3.0162053	2.9065828	2.225029	2.1691134	1.2399701	1.0694467	0.52600658	0.3900691	0.24951576	0.15779102	0.10494523	0.047549129	0.04138013	0.004625205	0.007735466	0	407.875	435.875	230.25	246	171.125	183.125	151	158.75	133.125	128.25	106.375	100.75	57.5	51.875	28.625	24.625	0.5	6.5954528	0.5	1.118034	0.70710677	6.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	-2.0550275	-2.0997777	-2.0452516	-2.0973504	-2.0176575	-2.0967	-6.5519905	-5.3786516	-6.4989204	-5.3726673	-6.3775163	-5.1760702	1.1436747	1.1370149	138.75	156.375	153	206.625	98.875	118.625	37.875	37.875	17.5	13.375	8.5	4.125	2.75	0.5	0.625	0	0.13659605	0.079180889	0.060430463	0.026771653	1.1639383	1.176206	1.0502779	1.0688057	1.256036	1.1692849	1.5209334	1.4372983	1.7284094	1.7653873	1.6591485	1.8103273	0.48412427	0.85320377	0.57964581	0.083212785	0.84414506	0.55269569	2.2119999	1.9401083	3.129159	3.12429	3.9019454	4.0044117	4.3117752	4.4140959	4.9433846	5.0327959	5.2311964	4.9722948	5.2143526	0	1.2410296	1.2842474	260.56995	274.18784	323.375	352.125	663.625	636.875	360.875	327.375	163.875	135.25	56.25	41.625	23.375	14.5	9.125	4.25	2.75	0.5	0.625	0	524.875	480.5	207.875	120.75	65	16.625	18.375	3.75	5.875	1.125	0.625	0.125	0	0	121.139	136.14999	88	114	9	12	40	46
Benzamide	3-methylbenzoic acid	No	OP	O=C(N)c1ccccc1	O=C(O)c1cc(C)ccc1	3.5828784	2.3457303	-35048.418	-40948.426	-149249.41	-180549.94	-15.60645	-75.372688	-9.9405003	-9.7344103	9.9405003	9.7344103	-0.2142	-0.41685	18.889551	21.018345	291.79977	317.61407	291.79977	317.61407	1	1	1	1	0	0	0	0	1	2	6	6	16	18	1	2	2	4	9	10	6	7	24.697031	25.058651	1.5435644	1.3921472	7	8	0	0	0	7	8	0	1	0	1	2	0	0	0	2.2906082	2.3725212	-2.1963778	-2.2788603	-0.64762491	-0.58781713	0.69884193	0.63755804	2.1785934	2.2490211	-2.4580374	-2.1679499	-0.53807992	-0.49177468	0.76804841	0.69904935	2.265321	2.3768134	-1.8703184	-1.9890242	-0.49986199	-0.41819134	0.85431087	0.77312249	2.5005538	2.5513504	7.950449	9.7036562	1	1	0.11111111	0.1	6	6	16	18	1	1	9	10	2	2	1	1	0.11111111	0.1	9	11	0	0	6.6902347	7.5604777	4.8723497	5.6648631	3.8867514	4.809401	4.6902347	5.5604777	4.3045306	4.6983771	2.6534829	2.9990981	2.1606836	2.5713673	3.1498299	3.5436769	0	0	0	0	0.98788172	0.9928897	0.71616614	0.72640705	5	5	4.8845725	7.792253	1.9415036	3.9879444	-10.977826	-11.523096	-5.9625802	-5.6796594	3.92E-14	-1.23E-14	0	0	1.26E+10	8.05E+10	-1.4759426	-2.7728186	1.26E+10	8.05E+10	-12.139908	-9.4918451	3.935123	3.0237281	4.503438	11.097814	4.9705257	6.4602399	5.0152464	5.8434367	-0.8169657	-0.75899488	-0.3876867	-0.41007844	0.080098078	0.10367339	1.9705637	2.0669293	-1.3703277	-0.85414499	-0.26386139	-0.29831246	0.16445385	0.1732959	2.0601146	2.1786354	-0.42881867	-0.47910434	-0.21605732	-0.21368495	0.19305076	0.20724915	2.2698753	2.3551476	0	0.017204659	1.981679	2.2947936	6.3138399	4.9187646	1.7640638	2.0916965	0.98498118	1.5755579	0.98498118	1.8365581	-1.3489712	-1.85755	0	0	4.2678924	4.2130013	3.5864575	3.881639	0	-0.99534577	14	4.6698728	14	14	1	1.03008	0	3.2013936	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.359375	5.5951948	1.8443956	2.2441437	1.0576172	1.4463648	0.89337915	1.2556422	2	2	2	1	0	0	0.84899998	1.918	-1.637	-1.8282	3.4696252	2.2537937	-35118.898	-41063.898	-148654.45	-179690.89	-10.21253	-73.346039	-9.7223301	-9.6451597	9.7223301	9.6451597	-0.38657999	-0.52237999	3.6122785	3.902669	0	0.2423071	0.26179397	0.75769293	0.74254757	6	6	1	1	1	1	0	0	0.91635817	0.89071107	-0.91635817	-0.89071107	0.27227566	0.32697934	0.39925298	0.36767191	2.2085397	15.004698	21.326929	17.061544	0	0	17.238026	0	12.949531	10.324173	0	14.708499	0	0	24.509808	45.466026	36.764713	24.509808	0	0	0	0	0	13.566921	13.566921	6.6511192	7.7675405	0.75470603	0.68757242	0.60268617	0.6152603	0.14952448	0.14375429	0.24529399	0.31242761	0.39731386	0.3847397	0.095769517	0.16867331	102.04801	102.04208	81.492561	91.310295	20.21804	21.334461	33.167572	46.367134	53.723026	57.098915	12.949531	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	3.5363259	2.2536807	-32120.346	-38255.441	-144858.78	-176494	-14.24941	-75.553513	-9.7192402	-9.8126602	9.7192402	9.8126602	-0.3565	-0.49136001	547.414	729.58112	132.6423	190.58623	414.77173	540.57526	547.414	728.00079	187.19283	212.19759	360.22119	515.80316	0	1.5804119	135.21559	148.40921	135.21559	148.40921	3	3	0	0	2.1257684	2.3148773	1	1	0.77777779	0	0.78549999	1.69322	32.897186	0	5.2587838	7.7454643	0	0	0	25.385227	27.047791	30.233366	0	0	0	0	88.215919	70.572739	0	0	0	33.326015	3.49599	3.8138299	23.862217	23.862217	0	0	0	25.385227	3.185575	6.37115	32.897186	0	88.215919	70.572739	5.2587838	7.7454643	0	33.326015	2.0884802	2.249748	1.3637531	1.4591824	0	0.29509166	43.09	37.299999	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.2245147	6.0047355	6.3255587	135.21559	148.40921	169.14929	187.42935	122.625	137.125	143.35741	160.46295	13.566921	0	17.742489	0	81.251015	97.059509	12.949531	14.708499	31.30941	27.133842	5.5645456	5.4185605	0.22126512	0.24381192	3.0162053	2.8977411	2.225029	2.0171468	1.2399701	1.1084774	0.52600658	0.46454155	0.24951576	0.19880664	0.10494523	0.048538003	0.04138013	0.005392788	0.007735466	0	407.875	426.125	230.25	243.125	171.125	188.125	151	166.625	133.125	148	106.375	105.625	57.5	55.625	28.625	28.5	0.5	0.5	0.5	6.5	0.70710677	6.5192022	0.5	1.118034	0.5	0.5	0.70710677	0.70710677	-2.0550275	-2.0585947	-2.0452516	-2.0443769	-2.0176575	-2.033746	-6.5519905	-5.2037349	-6.4989204	-5.1845617	-6.3775163	-5.1748896	1.1436747	1.1645131	138.75	179	153	214.125	98.875	140.375	37.875	46.75	17.5	17.25	8.5	3.875	2.75	0.625	0.625	0	0.13659605	0.095016614	0.060430463	0.023255814	1.1639383	1.2504904	1.0502779	1.1990354	1.256036	1.3696629	1.5209334	1.6648248	1.7284094	1.8764578	1.6591485	1.6103327	0.48412427	0.91204768	0.57964581	0.55457705	0.84414506	0.66302377	2.2119999	2.1146455	3.129159	3.0531223	3.9019454	3.6885462	4.3117752	4.0723929	4.9433846	5.2195187	5.2311964	5.391602	5.2143526	0	1.2410296	1.2614437	260.56995	284.19815	323.375	358.5	663.625	662.5	360.875	344	163.875	155.25	56.25	50.625	23.375	17.875	9.125	3.875	2.75	0.625	0.625	0	524.875	483.5	207.875	129.875	65	14.875	18.375	3.875	5.875	0.625	0.625	0	0	0	121.139	136.14999	88	117	9	11	40	46
Benzamide	4-methylbenzoic acid	No	OP	O=C(N)c1ccccc1	O=C(O)c1ccc(C)cc1	3.5828784	2.7964301	-35048.418	-40948.895	-149249.41	-179797.78	-15.60645	-75.838829	-9.9405003	-9.8258801	9.9405003	9.8258801	-0.2142	-0.46404999	18.889551	21.018345	291.79977	320.60037	291.79977	320.60037	1	1	1	1	0	0	0	0	1	2	6	6	16	18	1	2	2	4	9	10	6	7	24.697031	25.058651	1.5435644	1.3921472	7	8	0	0	0	7	8	0	1	0	1	2	0	0	0	2.2906082	2.3101141	-2.1963778	-2.27864	-0.64762491	-0.60994148	0.69884193	0.6534192	2.1785934	2.2438807	-2.4580374	-2.1616442	-0.53807992	-0.51458442	0.76804841	0.71033216	2.265321	2.3764119	-1.8703184	-1.9878585	-0.49986199	-0.42967278	0.85431087	0.79046726	2.5005538	2.5476093	7.950449	9.7036562	1	1	0.11111111	0.1	6	6	16	18	1	1	9	10	2	2	1	1	0.11111111	0.1	9	11	0	0	6.6902347	7.5604777	4.8723497	5.6648631	3.8867514	4.809401	4.6902347	5.5604777	4.3045306	4.6983771	2.6534829	2.9990981	2.1606836	2.5713673	3.1498299	3.5436769	0	0	0	0	0.98788172	0.99926603	0.71616614	0.72640705	5	6	4.8845725	7.6625547	1.9415036	4.0178943	-10.977826	-11.703471	-5.9625802	-5.8218293	3.92E-14	4.68E-14	0	0	1.26E+10	1.30E+10	-1.4759426	-2.8278949	1.26E+10	1.30E+10	-12.139908	-9.5515213	3.935123	2.993613	4.503438	11.088458	4.9705257	6.4728765	5.0152464	5.8816419	-0.8169657	-0.76092237	-0.3876867	-0.42253673	0.080098078	0.10562832	1.9705637	2.061069	-1.3703277	-0.8541218	-0.26386139	-0.30489099	0.16445385	0.17916173	2.0601146	2.1751938	-0.42881867	-0.47876453	-0.21605732	-0.22336918	0.19305076	0.21619597	2.2698753	2.349946	0	0.014920024	1.981679	2.2947257	6.3138399	4.9204535	1.7640638	2.0932884	0.98498118	1.5752028	0.98498118	1.8361248	-1.3489712	-1.8569556	0	0	4.2678924	4.2130013	3.5864575	3.881639	0	-0.99534994	14	4.6694822	14	14	1	1.030057	0	3.2019267	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.359375	5.5951948	1.8443956	2.2441437	1.0576172	1.4463648	0.89337915	1.2556422	2	2	2	1	0	0	0.84899998	1.881	-1.637	-1.8282	3.4696252	2.3255525	-35118.898	-41064.078	-148654.45	-178928.86	-10.21253	-73.524628	-9.7223301	-9.7383804	9.7223301	9.7383804	-0.38657999	-0.59603	3.6122785	3.902669	0	0.2423071	0.17459813	0.75769293	0.8294971	6	6	1	1	1	1	0	0	0.91635817	0.89049762	-0.91635817	-0.89049762	0.27227566	0.32704854	0.39925298	0.36776012	2.2085397	15.004698	21.326929	17.061544	0	0	17.238026	0	12.949531	10.324173	0	14.708499	0	0	24.509808	43.257484	36.764713	26.718348	0	0	0	0	0	13.566921	13.566921	6.6511192	7.7675405	0.75470603	0.68757242	0.60268617	0.6152603	0.14952448	0.14375429	0.24529399	0.31242761	0.39731386	0.3847397	0.095769517	0.16867331	102.04801	102.04208	81.492561	91.310295	20.21804	21.334461	33.167572	46.367134	53.723026	57.098915	12.949531	25.032671	0.40000001	0.5	0.66666669	1	3.5363259	2.6035209	-32120.346	-38255.641	-144858.78	-175803.05	-14.24941	-75.754318	-9.7192402	-9.8654499	9.7192402	9.8654499	-0.3565	-0.52181	547.414	773.37054	132.6423	134.75313	414.77173	640.19769	547.414	771.79022	187.19283	252.89268	360.22119	518.8974	0	1.5804119	135.21559	148.40921	135.21559	148.40921	3	3	0	0	2.1257684	2.3833344	1	1	0.77777779	0	0.78549999	1.69322	32.897186	0	5.2587838	7.7454643	0	0	0	25.385227	27.047791	30.233366	0	0	0	0	88.215919	70.572739	0	0	0	33.326015	3.49599	3.8138299	23.862217	23.862217	0	0	0	25.385227	3.185575	6.37115	32.897186	0	88.215919	70.572739	5.2587838	7.7454643	0	33.326015	2.0884802	2.4158368	1.3637531	1.2841228	0	0.29508856	43.09	37.299999	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.3442218	6.0047355	6.3056221	135.21559	148.40921	169.14929	187.42935	122.625	136.25	143.35741	159.22061	13.566921	0	17.742489	0	81.251015	97.059509	12.949531	14.708499	31.30941	27.133842	5.5645456	5.8408322	0.22126512	0.2500667	3.0162053	2.9188821	2.225029	2.0845656	1.2399701	1.1145234	0.52600658	0.45748779	0.24951576	0.19994889	0.10494523	0.043704011	0.04138013	0.007484135	0.007735466	0	407.875	432.375	230.25	246.25	171.125	187.75	151	165.625	133.125	146.875	106.375	107.5	57.5	59.75	28.625	30.25	0.5	0.5	0.5	6.5	0.70710677	6.5192022	0.5	1	0.5	0.5	0.70710677	1.118034	-2.0550275	-2.0467517	-2.0452516	-2.0392938	-2.0176575	-2.0254707	-6.5519905	-5.25459	-6.4989204	-5.2545552	-6.3775163	-5.1517811	1.1436747	1.1657606	138.75	186.75	153	220.75	98.875	140.5	37.875	46.625	17.5	16.875	8.5	3.25	2.75	0.875	0.625	0	0.13659605	0.095872171	0.060430463	0.020377358	1.1639383	1.2561911	1.0502779	1.2327484	1.256036	1.5230179	1.5209334	1.818468	1.7284094	2.0462432	1.6591485	1.5046934	0.48412427	0.83231711	0.57964581	0.59155208	0.84414506	0.71614516	2.2119999	2.1535623	3.129159	3.2272201	3.9019454	3.9904416	4.3117752	4.3184867	4.9433846	5.2282104	5.2311964	5.6099572	5.2143526	0	1.2410296	1.2577461	260.56995	283.44354	323.375	356.5	663.625	671.125	360.875	351.5	163.875	154.625	56.25	50.375	23.375	18	9.125	3.375	2.75	0.875	0.625	0	524.875	484.375	207.875	130.75	65	14.125	18.375	3.75	5.875	1.125	0.625	0.125	0	0	121.139	136.14999	88	120	9	11	40	46
Benzamide	2-nitrobenzamide	No	OP	O=C(N)c1ccccc1	O=[N+]([O-])c1c(C(=O)N)cccc1	3.5828784	6.6256027	-35048.418	-54203.668	-149249.41	-251577.67	-15.60645	-6.9549298	-9.9405003	-10.74602	9.9405003	10.74602	-0.2142	-1.1318901	18.889551	20.926758	291.79977	322.53464	291.79977	322.53464	1	1	1	1	0	0	0	0	1	1	6	6	16	18	1	1	2	2	9	12	6	7	24.697031	33.142502	1.5435644	1.8412502	7	7	0	0	0	7	6	0	1	2	1	3	0	0	0	2.2906082	2.5854459	-2.1963778	-2.1676178	-0.64762491	-0.58470666	0.69884193	0.64413494	2.1785934	2.2776952	-2.4580374	-2.4576108	-0.53807992	-0.50321871	0.76804841	0.70968896	2.265321	2.3234222	-1.8703184	-1.8986244	-0.49986199	-0.43669635	0.85431087	0.78885633	2.5005538	2.5275078	7.950449	8.1132421	1	2	0.11111111	0.16666667	6	6	16	18	1	2	9	12	2	2	1	2	0.11111111	0.16666667	9	10	0	0	6.6902347	9.1378279	4.8723497	6.0587096	3.8867514	3.809401	4.6902347	4.5604777	4.3045306	5.6258979	2.6534829	3.1589048	2.1606836	2.0773504	3.1498299	2.9831634	0	0	0	0	0.98788172	1.1898729	0.71616614	0.86057937	5	5	4.8845725	14.293278	1.9415036	5.4124789	-10.977826	-16.835554	-5.9625802	-5.8081474	3.92E-14	0.000129204	0	0	1.26E+10	2.29E+09	-1.4759426	-3.4751968	1.26E+10	2.29E+09	-12.139908	-17.98315	3.935123	3.9738874	4.503438	12.146917	4.9705257	10.71493	5.0152464	11.027407	-0.8169657	-0.8160646	-0.3876867	-0.44559866	0.080098078	0.090237387	1.9705637	2.1032467	-1.3703277	-1.3703469	-0.26386139	-0.27061343	0.16445385	0.16303998	2.0601146	2.1583867	-0.42881867	-0.49122706	-0.21605732	-0.20506467	0.19305076	0.22058716	2.2698753	2.3523178	0	0.044073656	1.981679	4.7687407	6.3138399	7.1835566	1.7640638	2.3787475	0.98498118	1.1213793	0.98498118	1.1213793	-1.3489712	-1.890115	0	0	4.2678924	5.4585238	3.5864575	4.2686186	0	0	14	14	14	14	1	1	0	0	7.1111112	10.083333	3.2396693	4.296875	2	2.4930749	4.359375	6.4012899	1.8443956	2.5998101	1.0576172	1.4517874	0.89337915	1.3868449	2	5	2	2	0	0	0.84899998	0.78200001	-1.637	-2.4272299	3.4696252	6.4592452	-35118.898	-54342.645	-148654.45	-249873.31	-10.21253	3.5044701	-9.7223301	-10.57882	9.7223301	10.57882	-0.38657999	-1.26643	3.6122785	4.1123996	1	0.2423071	0.49915338	0.75769293	0.57900065	6	6	1	1	1	2	0	0	0.91635817	1.308681	-0.91635817	-1.308681	0.27227566	0.21652886	0.39925298	0.27942193	2.2085397	12.254904	21.326929	21.089579	0	2.2085397	17.238026	17.238026	12.949531	0	0	19.649082	0	0	24.509808	12.254904	36.764713	24.509808	0	0	0	0	0	13.566921	47.497971	6.6511192	6.6511192	0.75470603	0.54823142	0.60268617	0.5565449	0.14952448	0.33148324	0.24529399	0.45176858	0.39731386	0.44345507	0.095769517	0.12028533	102.04801	89.555756	81.492561	90.913803	20.21804	54.14909	33.167572	73.798172	53.723026	72.440132	12.949531	19.649082	0.40000001	0.40000001	0.66666669	0.66666669	3.5363259	6.2563767	-32120.346	-48984.035	-144858.78	-243008.92	-14.24941	-19.508221	-9.7192402	-10.04003	9.7192402	10.04003	-0.3565	-1.21279	547.414	851.1109	132.6423	408.85794	414.77173	474.26108	547.414	819.10278	187.19283	407.45297	360.22119	407.30618	0	36.351753	135.21559	163.35393	135.21559	163.35393	3	3	0	1	2.1257684	2.2633994	1	1	0.77777779	0.083333336	0.78549999	0.69370002	32.897186	32.897186	5.2587838	12.344399	0	0	0	50.935009	27.047791	27.047791	0	0	0	0	88.215919	70.572739	0	0	0	2.7567475	3.49599	4.1614299	23.862217	30.947832	0	0	0	50.935009	3.185575	3.185575	32.897186	35.653934	88.215919	70.572739	5.2587838	5.2587838	0	0	2.0884802	1.9847109	1.3637531	1.6159436	0	0.41666481	43.09	88.910004	0.7642045	0.65002245	4.1699252	4.5849624	2.1498685	2.2819316	6.0047355	6.8899331	135.21559	163.35393	169.14929	193.05133	122.625	139.625	143.35741	166.9099	13.566921	13.566921	17.742489	17.742489	81.251015	76.170105	12.949531	46.880581	31.30941	31.30941	5.5645456	5.0558538	0.22126512	0.123343	3.0162053	2.9921572	2.225029	2.4681861	1.2399701	1.6658821	0.52600658	0.87965935	0.24951576	0.38592207	0.10494523	0.1280261	0.04138013	0.044424273	0.007735466	0.010351541	407.875	428.5	230.25	229.875	171.125	165.25	151	140	133.125	117.25	106.375	91.75	57.5	54	28.625	27.625	0.5	1.8708287	0.5	0.5	0.70710677	1.5	0.5	0.70710677	0.5	0.5	0.70710677	0.5	-2.0550275	-2.2940843	-2.0452516	-2.2879503	-2.0176575	-2.2837274	-6.5519905	-6.5603542	-6.4989204	-6.4750438	-6.3775163	-6.4028258	1.1436747	1.168588	138.75	160.875	153	221.625	98.875	192.75	37.875	84.375	17.5	29.5	8.5	10.25	2.75	3.75	0.625	0.875	0.13659605	0.22163388	0.060430463	0.08392857	1.1639383	1.5142655	1.0502779	1.5502462	1.256036	1.7583662	1.5209334	2.0697594	1.7284094	2.3855202	1.6591485	2.4948964	0.48412427	1.5629469	0.57964581	0.85627556	0.84414506	0.60167998	2.2119999	1.5141116	3.129159	2.1461599	3.9019454	2.6936998	4.3117752	3.3766644	4.9433846	4.0972476	5.2311964	5.150949	5.2143526	4.9618278	1.2410296	1.2784475	260.56995	294.98669	323.375	377.125	663.625	801.875	360.875	509.625	163.875	278	56.25	108.25	23.375	36.625	9.125	11.75	2.75	3.75	0.625	0.875	524.875	641	207.875	288	65	85.25	18.375	23.875	5.875	7.125	0.625	1.5	0	0	121.139	166.136	88	188	9	16	40	56
Benzamide	3-nitrobenzamide	No	OP	O=C(N)c1ccccc1	O=[N+]([O-])c1cc(C(=O)N)ccc1	3.5828784	1.6988782	-35048.418	-54207.766	-149249.41	-243884.5	-15.60645	-11.21342	-9.9405003	-10.84908	9.9405003	10.84908	-0.2142	-1.3331	18.889551	20.926758	291.79977	323.77954	291.79977	323.77954	1	1	1	1	0	0	0	0	1	1	6	6	16	18	1	1	2	2	9	12	6	7	24.697031	33.142502	1.5435644	1.8412502	7	7	0	0	0	7	6	0	1	2	1	3	0	0	0	2.2906082	2.4419808	-2.1963778	-2.173847	-0.64762491	-0.62150639	0.69884193	0.67570043	2.1785934	2.25317	-2.4580374	-2.4579301	-0.53807992	-0.55475259	0.76804841	0.71831417	2.265321	2.3223822	-1.8703184	-1.8940754	-0.49986199	-0.46047983	0.85431087	0.82815611	2.5005538	2.5200059	7.950449	8.1132421	1	2	0.11111111	0.16666667	6	6	16	18	1	2	9	12	2	2	1	2	0.11111111	0.16666667	9	10	0	0	6.6902347	9.1378279	4.8723497	6.0587096	3.8867514	3.809401	4.6902347	4.5604777	4.3045306	5.6090608	2.6534829	3.1529217	2.1606836	2.0713673	3.1498299	2.9663265	0	0	0	0	0.98788172	1.1782695	0.71616614	0.86057937	5	6	4.8845725	24.679375	1.9415036	5.3885832	-10.977826	-0.70969123	-5.9625802	8.9730453	3.92E-14	4.72E-14	0	0	1.26E+10	2.36E+12	-1.4759426	-2.6661816	1.26E+10	2.36E+12	-12.139908	-14.872872	3.935123	3.9061027	4.503438	7.9298868	4.9705257	6.411644	5.0152464	9.6827364	-0.8169657	-0.81673664	-0.3876867	-0.45229775	0.080098078	0.10782415	1.9705637	2.0880406	-1.3703277	-1.3703321	-0.26386139	-0.30003044	0.16445385	0.17246847	2.0601146	2.1528516	-0.42881867	-0.49124217	-0.21605732	-0.21768905	0.19305076	0.22797954	2.2698753	2.3436308	0	0	1.981679	4.8324347	6.3138399	7.4588933	1.7640638	2.7959349	0.98498118	1.0204688	0.98498118	1.0204688	-1.3489712	-1.8200525	0	0	4.2678924	5.452817	3.5864575	4.2678523	0	0	14	14	14	14	1	1	0	0	7.1111112	10.083333	3.2396693	4.296875	2	2.7777777	4.359375	6.4012899	1.8443956	2.5998101	1.0576172	1.6175778	0.89337915	1.3868449	2	5	2	2	0	0	0.84899998	0.82099998	-1.637	-2.4272299	3.4696252	4.3118911	-35118.898	-54342.438	-148654.45	-242604.73	-10.21253	3.4693201	-9.7223301	-10.63514	9.7223301	10.63514	-0.38657999	-1.46163	3.6122785	4.1086617	1	0.2423071	0.24669982	0.75769293	0.75330019	6	6	1	1	1	2	0	0	0.91635817	1.2539902	-0.91635817	-1.2539902	0.27227566	0.21679081	0.39925298	0.2917538	2.2085397	26.718348	21.326929	21.089579	0	0	17.238026	17.238026	12.949531	12.949531	0	6.6995511	0	0	24.509808	12.254904	36.764713	12.254904	0	0	0	0	0	13.566921	47.497971	6.6511192	6.6511192	0.75470603	0.54823142	0.60268617	0.48152435	0.14952448	0.33148324	0.24529399	0.45176858	0.39731386	0.51847565	0.095769517	0.12028533	102.04801	89.555756	81.492561	78.658897	20.21804	54.14909	33.167572	73.798172	53.723026	84.69503	12.949531	19.649082	0.40000001	0.5	0.66666669	1	3.5363259	1.7068863	-32120.346	-48986.438	-144858.78	-236079.95	-14.24941	-22.33033	-9.7192402	-10.13313	9.7192402	10.13313	-0.3565	-1.4018	547.414	1092.3618	132.6423	269.48547	414.77173	822.8764	547.414	1092.3618	187.19283	646.61633	360.22119	445.74557	0	0	135.21559	163.35393	135.21559	163.35393	3	3	0	1	2.1257684	2.5641971	1	1	0.77777779	0.83333331	0.78549999	0.69370002	32.897186	32.897186	5.2587838	12.344399	0	0	0	50.935009	27.047791	27.047791	0	0	0	0	88.215919	70.572739	0	0	0	2.7567475	3.49599	4.1614299	23.862217	30.947832	0	0	0	50.935009	3.185575	3.185575	32.897186	35.653934	88.215919	70.572739	5.2587838	5.2587838	0	0	2.0884802	2.1412246	1.3637531	1.5986793	0	0	43.09	88.910004	0.7642045	0.65002245	4.1699252	4.5849624	2.1498685	2.4735358	6.0047355	6.8644905	135.21559	163.35393	169.14929	193.05133	122.625	141	143.35741	166.01479	13.566921	13.566921	17.742489	17.742489	81.251015	76.170105	12.949531	46.880581	31.30941	31.30941	5.5645456	3.694813	0.22126512	0.1511718	3.0162053	3.0448763	2.225029	2.6669593	1.2399701	1.9885854	0.52600658	0.75326246	0.24951576	0.33807263	0.10494523	0.13816914	0.04138013	0.053839933	0.007735466	0.010915558	407.875	475.625	230.25	274.75	171.125	193.25	151	153	133.125	122.875	106.375	99.375	57.5	74.375	28.625	50.125	0.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.5	0.5	0.70710677	0.70710677	0.5	-2.0550275	-2.3575728	-2.0452516	-2.3566287	-2.0176575	-2.3411868	-6.5519905	-6.4468808	-6.4989204	-6.4282165	-6.3775163	-6.37819	1.1436747	1.1805631	138.75	194.25	153	262.125	98.875	204.875	37.875	71.375	17.5	27.5	8.5	10.875	2.75	4.125	0.625	0.875	0.13659605	0.17464425	0.060430463	0.080065362	1.1639383	0.57567871	1.0502779	0.5267629	1.256036	0.5408482	1.5209334	0.61664093	1.7284094	0.73467475	1.6591485	0.62274456	0.48412427	0.22062442	0.57964581	0.32326806	0.84414506	0.50560689	2.2119999	0.78861183	3.129159	1.1112779	3.9019454	2.2359369	4.3117752	3.1721296	4.9433846	4.4620953	5.2311964	4.9775376	5.2143526	5.9688025	1.2410296	1.2664576	260.56995	298.47034	323.375	378	663.625	851.875	360.875	552.25	163.875	288	56.25	93.125	23.375	33.75	9.125	12.25	2.75	4.125	0.625	0.875	524.875	657.625	207.875	290.125	65	83.125	18.375	21.75	5.875	6.25	0.625	1.375	0	0	121.139	166.136	88	197	9	15	40	56
Benzamide	4-nitrobenzamide	Yes	OP	O=C(N)c1ccccc1	O=[N+]([O-])c1ccc(C(=O)N)cc1	3.5828784	4.8000274	-35048.418	-54207.488	-149249.41	-241813.5	-15.60645	-10.93392	-9.9405003	-10.79514	9.9405003	10.79514	-0.2142	-1.4876699	18.889551	20.926758	291.79977	324.35437	291.79977	324.35437	1	1	1	1	0	0	0	0	1	1	6	6	16	18	1	1	2	2	9	12	6	7	24.697031	33.142502	1.5435644	1.8412502	7	7	0	0	0	7	6	0	1	2	1	3	0	0	0	2.2906082	2.3313606	-2.1963778	-2.1757815	-0.64762491	-0.64740723	0.69884193	0.69959992	2.1785934	2.2460606	-2.4580374	-2.4579799	-0.53807992	-0.56862271	0.76804841	0.73025155	2.265321	2.3220718	-1.8703184	-1.8926876	-0.49986199	-0.48018011	0.85431087	0.85949534	2.5005538	2.5178497	7.950449	8.1132421	1	2	0.11111111	0.16666667	6	6	16	18	1	2	9	12	2	2	1	2	0.11111111	0.16666667	9	10	0	0	6.6902347	9.1378279	4.8723497	6.0587096	3.8867514	3.809401	4.6902347	4.5604777	4.3045306	5.6090608	2.6534829	3.1529217	2.1606836	2.0713673	3.1498299	2.9663265	0	0	0	0	0.98788172	1.1761841	0.71616614	0.86057937	5	7	4.8845725	30.504381	1.9415036	5.3559251	-10.977826	5.5444455	-5.9625802	15.26415	3.92E-14	9.53E-15	0	0	1.26E+10	7.41E+09	-1.4759426	-2.7887733	1.26E+10	7.41E+09	-12.139908	-15.445604	3.935123	3.9600785	4.503438	7.9010439	4.9705257	5.9242277	5.0152464	9.7197046	-0.8169657	-0.81670791	-0.3876867	-0.4464919	0.080098078	0.11016829	1.9705637	2.0816998	-1.3703277	-1.37033	-0.26386139	-0.30069253	0.16445385	0.17799145	2.0601146	2.1499765	-0.42881867	-0.49113113	-0.21605732	-0.22696163	0.19305076	0.23406	2.2698753	2.3393211	0	0	1.981679	4.8434176	6.3138399	7.5103564	1.7640638	2.8808727	0.98498118	1.0043944	0.98498118	1.0043944	-1.3489712	-1.8078282	0	0	4.2678924	5.4564285	3.5864575	4.2683372	0	0	14	14	14	14	1	1	0	0	7.1111112	10.083333	3.2396693	4.296875	2	2.7777777	4.359375	6.4012899	1.8443956	2.5998101	1.0576172	1.6175778	0.89337915	1.3868449	2	5	2	2	0	0	0.84899998	0.78399998	-1.637	-2.4272299	3.4696252	4.4349551	-35118.898	-54344.547	-148654.45	-240511.95	-10.21253	1.3591599	-9.7223301	-10.57996	9.7223301	10.57996	-0.38657999	-1.35111	3.6122785	4.1086617	1	0.2423071	0.13974147	0.75769293	0.86025852	6	6	1	1	1	2	0	0	0.91635817	1.2364148	-0.91635817	-1.2364148	0.27227566	0.21931531	0.39925298	0.29590288	2.2085397	26.718348	21.326929	21.089579	0	0	17.238026	17.238026	12.949531	12.949531	0	6.6995511	0	0	24.509808	24.509808	36.764713	0	0	0	0	0	0	13.566921	47.497971	6.6511192	6.6511192	0.75470603	0.54823142	0.60268617	0.48152435	0.14952448	0.33148324	0.24529399	0.45176858	0.39731386	0.51847565	0.095769517	0.12028533	102.04801	89.555756	81.492561	78.658897	20.21804	54.14909	33.167572	73.798172	53.723026	84.69503	12.949531	19.649082	0.40000001	0.42857143	0.66666669	0.75	3.5363259	4.4665523	-32120.346	-48985.449	-144858.78	-233897.09	-14.24941	-21.339161	-9.7192402	-10.20824	9.7192402	10.20824	-0.3565	-1.60325	547.414	1222.7729	132.6423	170.87209	414.77173	1051.9009	547.414	1222.7729	187.19283	352.40723	360.22119	870.36572	0	0	135.21559	163.35393	135.21559	163.35393	3	4	0	1	2.1257684	2.7129455	1	1	0.77777779	0.083333336	0.78549999	0.69370002	32.897186	32.897186	5.2587838	12.344399	0	0	0	50.935009	27.047791	27.047791	0	0	0	0	88.215919	70.572739	0	0	0	2.7567475	3.49599	4.1614299	23.862217	30.947832	0	0	0	50.935009	3.185575	3.185575	32.897186	35.653934	88.215919	70.572739	5.2587838	5.2587838	0	0	2.0884802	2.401618	1.3637531	1.3493451	0	0	43.09	88.910004	0.7642045	0.65002245	4.1699252	4.5849624	2.1498685	2.6133058	6.0047355	6.8320513	135.21559	163.35393	169.14929	193.05133	122.625	141.25	143.35741	164.69667	13.566921	13.566921	17.742489	17.742489	81.251015	76.170105	12.949531	46.880581	31.30941	31.30941	5.5645456	3.5784836	0.22126512	0.16889441	3.0162053	3.1004405	2.225029	2.827431	1.2399701	2.2697856	0.52600658	0.70395321	0.24951576	0.27885354	0.10494523	0.09179344	0.04138013	0.040896963	0.007735466	0.007388825	407.875	465.875	230.25	272.5	171.125	188.875	151	143.25	133.125	110.375	106.375	86.625	57.5	71.375	28.625	52.5	0.5	0.5	0.5	0.5	0.70710677	1	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.0550275	-2.3218033	-2.0452516	-2.3133585	-2.0176575	-2.3071356	-6.5519905	-6.5177035	-6.4989204	-6.3663292	-6.3775163	-6.2670679	1.1436747	1.180208	138.75	196.25	153	284.5	98.875	231.75	37.875	61.625	17.5	22.25	8.5	7	2.75	2.875	0.625	0.75	0.13659605	0.1482462	0.060430463	0.05322862	1.1639383	0.46934873	1.0502779	0.40426195	1.256036	0.34260961	1.5209334	0.26820734	1.7284094	0.24410039	1.6591485	0.33411768	0.48412427	0.30066925	0.57964581	0.34473112	0.84414506	0.38709337	2.2119999	0.38656434	3.129159	0.47702849	3.9019454	1.8248966	4.3117752	3.3124638	4.9433846	5.7887697	5.2311964	6.4371548	5.2143526	6.2822728	1.2410296	1.2640395	260.56995	297.06348	323.375	375.5	663.625	879	360.875	598.375	163.875	310.875	56.25	80.875	23.375	28	9.125	7.625	2.75	2.875	0.625	0.75	524.875	682.75	207.875	313.875	65	79.125	18.375	19.25	5.875	5.75	0.625	0.625	0	0	121.139	166.136	88	206	9	15	40	56
Benzamide	2-hydroxybenzamide	No	OP	O=C(N)c1ccccc1	O=C(N)c1c(O)cccc1	3.5828784	3.8896804	-35048.418	-42444.27	-149249.41	-186099.22	-15.60645	-62.451	-9.9405003	-9.2981997	9.9405003	9.2981997	-0.2142	-0.26249	18.889551	19.691551	291.79977	304.73099	291.79977	304.73099	1	1	1	1	0	0	0	0	1	2	6	6	16	17	1	2	2	4	9	10	6	6	24.697031	28.183899	1.5435644	1.6578765	7	7	0	0	0	7	7	0	1	1	1	2	0	0	0	2.2906082	2.4522195	-2.1963778	-2.2027767	-0.64762491	-0.65055907	0.69884193	0.69603491	2.1785934	2.2059813	-2.4580374	-2.4557157	-0.53807992	-0.58408511	0.76804841	0.73457515	2.265321	2.3302615	-1.8703184	-1.8849934	-0.49986199	-0.47917178	0.85431087	0.85186768	2.5005538	2.5167747	7.950449	7.950449	1	1	0.11111111	0.1	6	6	16	17	1	1	9	10	2	2	1	1	0.11111111	0.1	9	10	0	0	6.6902347	7.5604777	4.8723497	5.2422132	3.8867514	3.809401	4.6902347	4.5604777	4.3045306	4.7152143	2.6534829	2.7937562	2.1606836	2.0773504	3.1498299	2.9831634	0	0	0	0	0.98788172	1.0745387	0.71616614	0.77186263	5	5	4.8845725	2.1701744	1.9415036	3.8158994	-10.977826	-18.695351	-5.9625802	-14.114732	3.92E-14	-9.68E-08	0	0	1.26E+10	6.13E+11	-1.4759426	-1.8096623	1.26E+10	6.13E+11	-12.139908	-14.03807	3.935123	4.2734489	4.503438	10.281421	4.9705257	8.1955576	5.0152464	4.5806184	-0.8169657	-0.81692779	-0.3876867	-0.45078516	0.080098078	0.11772886	1.9705637	2.0157318	-1.3703277	-1.3703424	-0.26386139	-0.31586617	0.16445385	0.16726157	2.0601146	2.1292465	-0.42881867	-0.43142635	-0.21605732	-0.22720179	0.19305076	0.24721609	2.2698753	2.3062906	0	0.033031844	1.981679	2.7533557	6.3138399	8.1365528	1.7640638	1.5079808	0.98498118	0.55775636	0.98498118	0.54074097	-1.3489712	-1.0849361	0	0	4.2678924	4.4700727	3.5864575	3.7937014	0	-0.17911328	14	7.6611552	14	14	1	1.6000682	0	0.11766513	7.1111112	8.1000004	3.2396693	3.4082839	2	1.9911112	4.359375	5.2554688	1.8443956	2.0894046	1.0576172	1.1643749	0.89337915	1.09808	2	3	2	3	0	0	0.84899998	0.53899997	-1.637	-1.27505	3.4696252	3.0096235	-35118.898	-42560.477	-148654.45	-185013.75	-10.21253	-61.48032	-9.7223301	-9.22682	9.7223301	9.22682	-0.38657999	-0.25106999	3.6122785	3.7460229	0	0.2423071	0.34968573	0.75769293	0.70147949	6	6	1	1	1	1	0	0	0.91635817	1.1908956	-0.91635817	-1.1908956	0.27227566	0.21159612	0.39925298	0.3071546	2.2085397	0	21.326929	27.728603	0	0	17.238026	17.238026	12.949531	10.324173	0	12.949531	0	0	24.509808	24.509808	36.764713	24.509808	0	0	0	0	0	13.566921	13.566921	6.6511192	14.418659	0.75470603	0.64708531	0.60268617	0.53017259	0.14952448	0.19267774	0.24529399	0.35291472	0.39731386	0.46982741	0.095769517	0.16023697	102.04801	93.986244	81.492561	77.005196	20.21804	27.98558	33.167572	51.259285	53.723026	68.240334	12.949531	23.273705	0.40000001	0.40000001	0.66666669	0.66666669	3.5363259	3.7320609	-32120.346	-38898.391	-144858.78	-181160.22	-14.24941	-60.322788	-9.7192402	-9.3098297	9.7192402	9.3098297	-0.3565	-0.30709001	547.414	631.0509	132.6423	215.16501	414.77173	431.62714	547.414	615.30969	187.19283	245.57936	360.22119	367.08542	0	18.386112	135.21559	145.24553	135.21559	145.24553	3	3	0	0	2.1257684	2.1451285	1	1	0.77777779	0.80000001	0.78549999	0.49110001	32.897186	58.282413	5.2587838	5.2587838	0	0	0	0	27.047791	27.047791	0	0	0	0	88.215919	70.572739	0	0	0	5.2434282	3.49599	3.6624701	23.862217	23.862217	0	25.385227	0	0	3.185575	8.4290028	32.897186	32.897186	88.215919	70.572739	5.2587838	5.2587838	0	0	2.0884802	2.0326231	1.3637531	1.4519049	0	0.36942244	43.09	63.32	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.1508632	6.0047355	6.3392239	135.21559	145.24553	169.14929	177.67151	122.625	127.625	143.35741	151.4581	13.566921	13.566921	17.742489	17.742489	81.251015	73.901039	12.949531	12.949531	31.30941	44.876331	5.5645456	4.5806756	0.22126512	0.12456848	3.0162053	3.0559583	2.225029	2.4315512	1.2399701	1.4358132	0.52600658	0.78242755	0.24951576	0.39143828	0.10494523	0.14135075	0.04138013	0.045144577	0.007735466	0.010051499	407.875	376.75	230.25	211.125	171.125	154	151	135.75	133.125	117.625	106.375	95.25	57.5	53.125	28.625	23.5	0.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.5	0.5	0.70710677	0.70710677	0.5	-2.0550275	-2.2211437	-2.0452516	-2.2143619	-2.0176575	-2.207124	-6.5519905	-6.5745268	-6.4989204	-6.5252652	-6.3775163	-6.4645014	1.1436747	1.1542665	138.75	170.375	153	202	98.875	137.5	37.875	64.75	17.5	27.875	8.5	9.75	2.75	3.375	0.625	0.875	0.13659605	0.22808442	0.060430463	0.080110498	1.1639383	1.462903	1.0502779	1.3723232	1.256036	1.568203	1.5209334	1.8491687	1.7284094	2.0280559	1.6591485	1.9423763	0.48412427	1.0128306	0.57964581	0.58150959	0.84414506	0.67278636	2.2119999	1.6649978	3.129159	2.3938844	3.9019454	2.7805481	4.3117752	3.0448198	4.9433846	3.8510437	5.2311964	5.2324581	5.2143526	5.078651	1.2410296	1.2449766	260.56995	269.58337	323.375	335.625	663.625	728.75	360.875	437.5	163.875	221.375	56.25	91	23.375	35.125	9.125	10.875	2.75	3.375	0.625	0.875	524.875	558.375	207.875	235.5	65	83.875	18.375	26.25	5.875	7.25	0.625	1.125	0	0	121.139	137.138	88	114	9	12	40	46
Benzamide	4-hydroxybenzamide	No	OP	O=C(N)c1ccccc1	O=C(N)c1ccc(O)cc1	3.5828784	2.4667902	-35048.418	-42442.207	-149249.41	-181896.86	-15.60645	-60.39048	-9.9405003	-9.4400101	9.9405003	9.4400101	-0.2142	-0.2448	18.889551	19.691551	291.79977	304.56046	291.79977	304.56046	1	1	1	1	0	0	0	0	1	2	6	6	16	17	1	2	2	4	9	10	6	6	24.697031	28.183899	1.5435644	1.6578765	7	7	0	0	0	7	7	0	1	1	1	2	0	0	0	2.2906082	2.3101141	-2.1963778	-2.201519	-0.64762491	-0.66262192	0.69884193	0.69965345	2.1785934	2.1946325	-2.4580374	-2.4577262	-0.53807992	-0.59936774	0.76804841	0.76334256	2.265321	2.3288004	-1.8703184	-1.8815364	-0.49986199	-0.48963791	0.85431087	0.8535735	2.5005538	2.5106704	7.950449	7.950449	1	1	0.11111111	0.1	6	6	16	17	1	1	9	10	2	2	1	1	0.11111111	0.1	9	10	0	0	6.6902347	7.5604777	4.8723497	5.2422132	3.8867514	3.809401	4.6902347	4.5604777	4.3045306	4.6983771	2.6534829	2.7877734	2.1606836	2.0713673	3.1498299	2.9663265	0	0	0	0	0.98788172	1.0651495	0.71616614	0.77186263	5	6	4.8845725	1.1548611	1.9415036	3.8026736	-10.977826	-19.90638	-5.9625802	-14.8869	3.92E-14	-9.10E-15	0	0	1.26E+10	4.59E+09	-1.4759426	-1.9877877	1.26E+10	4.59E+09	-12.139908	-16.98628	3.935123	4.3589072	4.503438	6.0690908	4.9705257	7.8801799	5.0152464	5.0194798	-0.8169657	-0.81690359	-0.3876867	-0.46728563	0.080098078	0.1303679	1.9705637	2.0074322	-1.3703277	-1.3703295	-0.26386139	-0.33330122	0.16445385	0.16353467	2.0601146	2.1231315	-0.42881867	-0.4320704	-0.21605732	-0.23780872	0.19305076	0.26457673	2.2698753	2.3000646	0	0	1.981679	2.8099585	6.3138399	8.1847572	1.7640638	1.7553785	0.98498118	0.51300567	0.98498118	0.50539142	-1.3489712	-1.0513862	0	0	4.2678924	4.4669895	3.5864575	3.7932873	0	-0.074717127	14	8.0928545	14	14	1	1.3043088	0	0.046295639	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.359375	5.2554688	1.8443956	2.0894046	1.0576172	1.336655	0.89337915	1.09808	2	3	2	3	0	0	0.84899998	0.54100001	-1.637	-1.27505	3.4696252	2.6091383	-35118.898	-42557.301	-148654.45	-181207.13	-10.21253	-58.82032	-9.7223301	-9.2710896	9.7223301	9.2710896	-0.38657999	-0.41249999	3.6122785	3.7422845	0	0.2423071	0.17250219	0.75769293	0.82749778	6	6	1	1	1	1	0	0	0.91635817	1.1499745	-0.91635817	-1.1499745	0.27227566	0.21696487	0.39925298	0.31814507	2.2085397	2.2085397	21.326929	25.520063	0	0	17.238026	17.238026	12.949531	23.273705	0	0	0	0	24.509808	49.019615	36.764713	0	0	0	0	0	0	13.566921	13.566921	6.6511192	14.418659	0.75470603	0.64708531	0.60268617	0.53017259	0.14952448	0.19267774	0.24529399	0.35291472	0.39731386	0.46982741	0.095769517	0.16023697	102.04801	93.986244	81.492561	77.005196	20.21804	27.98558	33.167572	51.259285	53.723026	68.240334	12.949531	23.273705	0.40000001	0.5	0.66666669	1	3.5363259	2.6525288	-32120.346	-38897.949	-144858.78	-176888.45	-14.24941	-59.891529	-9.7192402	-9.4503202	9.7192402	9.4503202	-0.3565	-0.33405	547.414	771.78412	132.6423	133.13446	414.77173	638.64972	547.414	771.78412	187.19283	232.62904	360.22119	539.15509	0	0	135.21559	145.24553	135.21559	145.24553	3	3	0	0	2.1257684	2.3722968	1	1	0.77777779	0.80000001	0.78549999	0.49110001	32.897186	58.282413	5.2587838	5.2587838	0	0	0	0	27.047791	27.047791	0	0	0	0	88.215919	70.572739	0	0	0	5.2434282	3.49599	3.6624701	23.862217	23.862217	0	25.385227	0	0	3.185575	8.4290028	32.897186	32.897186	88.215919	70.572739	5.2587838	5.2587838	0	0	2.0884802	2.2811782	1.3637531	1.3244445	0	0	43.09	63.32	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.3442218	6.0047355	6.3056221	135.21559	145.24553	169.14929	177.67151	122.625	128.75	143.35741	151.72018	13.566921	13.566921	17.742489	17.742489	81.251015	73.901039	12.949531	12.949531	31.30941	44.876331	5.5645456	3.1693769	0.22126512	0.14660178	3.0162053	3.1302712	2.225029	2.7731299	1.2399701	1.6676271	0.52600658	0.70472854	0.24951576	0.31393161	0.10494523	0.10489894	0.04138013	0.042204056	0.007735466	0.005407197	407.875	385.875	230.25	224.75	171.125	160.625	151	130.75	133.125	107.25	106.375	88.375	57.5	63.875	28.625	36.25	0.5	2.0615528	0.5	2.236068	0.70710677	0.5	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.0550275	-2.0701549	-2.0452516	-2.0639992	-2.0176575	-2.0584099	-6.5519905	-6.2391572	-6.4989204	-6.1932583	-6.3775163	-6.0607018	1.1436747	1.1636132	138.75	182.5	153	226.5	98.875	145.75	37.875	52	17.5	23.625	8.5	8.5	2.75	3.375	0.625	0.625	0.13659605	0.18832685	0.060430463	0.070745699	1.1639383	0.4272157	1.0502779	0.44155416	1.256036	0.49758145	1.5209334	0.53041881	1.7284094	0.52117985	1.6591485	0.46271065	0.48412427	0.278988	0.57964581	0.59329468	0.84414506	0.40512177	2.2119999	0.67505395	3.129159	1.2627724	3.9019454	1.8525373	4.3117752	2.6920204	4.9433846	4.7330136	5.2311964	5.6137309	5.2143526	5.6866541	1.2410296	1.2339022	260.56995	271.29379	323.375	334.75	663.625	765.875	360.875	486.625	163.875	226.375	56.25	75	23.375	30.25	9.125	9.25	2.75	3.375	0.625	0.625	524.875	583.375	207.875	260.125	65	80.625	18.375	23	5.875	6.625	0.625	0.75	0	0	121.139	137.138	88	120	9	11	40	46
Benzamide	3-fluorobenzamide	No	OP	O=C(N)c1ccccc1	Fc1cc(C(=O)N)ccc1	3.5828784	4.4164662	-35048.418	-45919.102	-149249.41	-185219.08	-15.60645	-60.394169	-9.9405003	-9.8544302	9.9405003	9.8544302	-0.2142	-0.41973001	18.889551	18.779758	291.79977	302.57086	291.79977	302.57086	1	1	1	1	0	0	0	0	1	1	6	6	16	16	1	1	2	2	9	10	6	7	24.697031	28.838741	1.5435644	1.8024213	7	7	0	0	1	7	6	0	1	1	1	1	0	0	0	2.2906082	2.3725212	-2.1963778	-2.1795719	-0.64762491	-0.68838459	0.69884193	0.68023324	2.1785934	2.1964631	-2.4580374	-2.4584787	-0.53807992	-0.51509184	0.76804841	0.77546245	2.265321	2.2551029	-1.8703184	-1.8710064	-0.49986199	-0.49955964	0.85431087	0.85429859	2.5005538	2.4999037	7.950449	8.0602417	1	1	0.11111111	0.1	6	6	16	16	1	1	9	10	2	2	1	1	0.11111111	0.1	9	9	0	0	6.6902347	7.5604777	4.8723497	5.1729641	3.8867514	3.809401	4.6902347	4.5604777	4.3045306	4.6983771	2.6534829	2.7531488	2.1606836	2.0713673	3.1498299	2.9663265	0	0	0	0	0.98788172	1.1108104	0.71616614	0.80752075	5	5	4.8845725	1.4656918	1.9415036	3.8225718	-10.977826	-17.946651	-5.9625802	-13.723841	3.92E-14	0.000605328	0	0	1.26E+10	1.47E+10	-1.4759426	-1.1501082	1.26E+10	1.47E+10	-12.139908	-11.24796	3.935123	3.8103621	4.503438	4.6808038	4.9705257	7.5559936	5.0152464	4.2228112	-0.8169657	-0.81678796	-0.3876867	-0.44621044	0.080098078	0.073166974	1.9705637	1.9877093	-1.3703277	-1.3703325	-0.26386139	-0.25552505	0.16445385	0.21281806	2.0601146	2.0563865	-0.42881867	-0.42886415	-0.21605732	-0.21586189	0.19305076	0.19327648	2.2698753	2.2691174	0	0.013010414	1.981679	2.3481956	6.3138399	6.7825165	1.7640638	2.1605244	0.98498118	1.0793904	0.98498118	1.0793904	-1.3489712	-1.4772167	0	0	4.2678924	4.4066896	3.5864575	3.6452587	0	0	14	14	14	14	1	1	0	0	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.359375	5.1411953	1.8443956	2.0375628	1.0576172	1.3000227	0.89337915	1.0475509	2	2	2	2	0	0	0.84899998	1.039	-1.637	-1.93198	3.4696252	3.6127582	-35118.898	-45854.246	-148654.45	-184585.7	-10.21253	-60.72636	-9.7223301	-9.78195	9.7223301	9.78195	-0.38657999	-0.53845	3.6122785	3.6606224	0	0.2423071	0.25841072	0.75769293	0.75827903	6	6	1	1	1	1	0	0	0.91635817	0.98730266	-0.91635817	-0.98730266	0.27227566	0.25279963	0.39925298	0.37056294	2.2085397	2.2085397	21.326929	17.061544	0	9.0208454	17.238026	17.238026	12.949531	12.949531	0	0	0	0	24.509808	36.764713	36.764713	12.254904	0	0	0	0	11.908636	13.566921	13.566921	6.6511192	6.6511192	0.75470603	0.67716181	0.60268617	0.58117402	0.14952448	0.23009294	0.24529399	0.32283816	0.39731386	0.41882598	0.095769517	0.092745222	102.04801	94.548569	81.492561	81.146294	20.21804	32.126675	33.167572	45.076206	53.723026	58.478485	12.949531	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	3.5363259	4.1265817	-32120.346	-41918.426	-144858.78	-178435.5	-14.24941	-57.612	-9.7192402	-9.90271	9.7192402	9.90271	-0.3565	-0.47849	547.414	742.46002	132.6423	190.27182	414.77173	558.33264	547.414	736.31555	187.19283	334.21799	360.22119	397.04257	0	11.199457	135.21559	139.62477	135.21559	139.62477	3	3	0	0	2.1257684	2.3100836	1	1	0.77777779	0.1	0.78549999	0.92460001	32.897186	32.897186	5.2587838	5.2587838	0	9.1210184	0	0	27.047791	27.047791	0	0	0	0	88.215919	70.572739	0	0	0	14.960114	3.49599	3.4917901	23.862217	23.862217	0	14.960114	0	9.1210184	3.185575	3.185575	32.897186	32.897186	88.215919	70.572739	5.2587838	5.2587838	0	0	2.0884802	2.0998321	1.3637531	1.3622534	0	0.23951356	43.09	43.09	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.2245147	6.0047355	6.3255587	135.21559	139.62477	169.14929	172.29155	122.625	125.25	143.35741	149.68489	13.566921	13.566921	17.742489	17.742489	81.251015	86.372002	12.949531	12.949531	31.30941	31.30941	5.5645456	4.9249148	0.22126512	0.14684255	3.0162053	3.0816863	2.225029	2.5808988	1.2399701	1.7375124	0.52600658	0.71154869	0.24951576	0.27687454	0.10494523	0.11850154	0.04138013	0.04018487	0.007735466	0.00894129	407.875	349.125	230.25	195.875	171.125	139.125	151	116.375	133.125	95.625	106.375	76.125	57.5	45.625	28.625	25.625	0.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.5	0.5	0.70710677	0.70710677	0.5	-2.0550275	-2.1330264	-2.0452516	-2.1328228	-2.0176575	-2.1126509	-6.5519905	-6.7033072	-6.4989204	-6.5436726	-6.3775163	-6.3851299	1.1436747	1.1535875	138.75	182.5	153	240.875	98.875	171.875	37.875	54	17.5	19.375	8.5	8.5	2.75	3.125	0.625	0.75	0.13659605	0.1868823	0.060430463	0.081632651	1.1639383	1.1817287	1.0502779	1.1879597	1.256036	1.3527604	1.5209334	1.6029252	1.7284094	1.7755625	1.6591485	1.6766498	0.48412427	1.1896778	0.57964581	1.0805539	0.84414506	0.77492368	2.2119999	1.2737231	3.129159	1.7210966	3.9019454	2.9694695	4.3117752	4.2259054	4.9433846	4.9202313	5.2311964	5.6075969	5.2143526	5.4369473	1.2410296	1.2415198	260.56995	267.61554	323.375	332.25	663.625	726.875	360.875	466	163.875	238.875	56.25	75.375	23.375	26	9.125	9.5	2.75	3.125	0.625	0.75	524.875	544.375	207.875	225.125	65	67	18.375	21.375	5.875	6.625	0.625	1	0	0	121.139	139.129	88	117	9	11	40	46
Benzamide	4-fluorobenzamide	No	OP	O=C(N)c1ccccc1	Fc1ccc(C(=O)N)cc1	3.5828784	3.203939	-35048.418	-45919.805	-149249.41	-184524.64	-15.60645	-61.094421	-9.9405003	-9.86199	9.9405003	9.86199	-0.2142	-0.46634001	18.889551	18.779758	291.79977	303.58441	291.79977	303.58441	1	1	1	1	0	0	0	0	1	1	6	6	16	16	1	1	2	2	9	10	6	7	24.697031	28.838741	1.5435644	1.8024213	7	7	0	0	1	7	6	0	1	1	1	1	0	0	0	2.2906082	2.3101141	-2.1963778	-2.1809549	-0.64762491	-0.64028955	0.69884193	0.70537823	2.1785934	2.1939373	-2.4580374	-2.4582746	-0.53807992	-0.53807992	0.76804841	0.80591482	2.265321	2.2552028	-1.8703184	-1.870954	-0.49986199	-0.49986199	0.85431087	0.85431087	2.5005538	2.4999866	7.950449	8.0602417	1	1	0.11111111	0.1	6	6	16	16	1	1	9	10	2	2	1	1	0.11111111	0.1	9	9	0	0	6.6902347	7.5604777	4.8723497	5.1729641	3.8867514	3.809401	4.6902347	4.5604777	4.3045306	4.6983771	2.6534829	2.7531488	2.1606836	2.0713673	3.1498299	2.9663265	0	0	0	0	0.98788172	1.118625	0.71616614	0.80752075	5	6	4.8845725	7.1345716	1.9415036	3.7964928	-10.977826	-12.210882	-5.9625802	-7.9921207	3.92E-14	0.000320187	0	0	1.26E+10	1.98E+09	-1.4759426	-1.1568439	1.26E+10	1.98E+09	-12.139908	-11.132439	3.935123	3.8902905	4.503438	4.6158848	4.9705257	7.439589	5.0152464	4.2187614	-0.8169657	-0.81678236	-0.3876867	-0.42274049	0.080098078	0.083852582	1.9705637	1.9866716	-1.3703277	-1.370327	-0.26386139	-0.26386139	0.16445385	0.19742072	2.0601146	2.0564928	-0.42881867	-0.42888248	-0.21605732	-0.21605732	0.19305076	0.19305076	2.2698753	2.2691667	0	0.012737607	1.981679	2.3620028	6.3138399	6.818965	1.7640638	2.2499313	0.98498118	1.068455	0.98498118	1.068455	-1.3489712	-1.4678738	0	0	4.2678924	4.4143071	3.5864575	3.6462815	0	0	14	14	14	14	1	1	0	0	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.359375	5.1411953	1.8443956	2.0375628	1.0576172	1.3000227	0.89337915	1.0475509	2	2	2	2	0	0	0.84899998	1.002	-1.637	-1.93198	3.4696252	2.9925811	-35118.898	-45854.699	-148654.45	-183894.05	-10.21253	-61.112549	-9.7223301	-9.8385401	9.7223301	9.8385401	-0.38657999	-0.58873999	3.6122785	3.6606224	0	0.2423071	0.16856758	0.75769293	0.84480917	6	6	1	1	1	1	0	0	0.91635817	0.98409289	-0.91635817	-0.98409289	0.27227566	0.25353727	0.39925298	0.37177253	2.2085397	2.2085397	21.326929	17.061544	0	9.0208454	17.238026	17.238026	12.949531	12.949531	0	0	0	0	24.509808	49.019615	36.764713	0	0	0	0	0	11.908636	13.566921	13.566921	6.6511192	6.6511192	0.75470603	0.67716181	0.60268617	0.58117402	0.14952448	0.23009294	0.24529399	0.32283816	0.39731386	0.41882598	0.095769517	0.092745222	102.04801	94.548569	81.492561	81.146294	20.21804	32.126675	33.167572	45.076206	53.723026	58.478485	12.949531	12.949531	0.40000001	0.5	0.66666669	1	3.5363259	3.1406932	-32120.346	-41918.805	-144858.78	-177800.31	-14.24941	-57.989578	-9.7192402	-9.8834496	9.7192402	9.8834496	-0.3565	-0.49904999	547.414	792.63965	132.6423	132.72563	414.77173	665.1803	547.414	787.37335	187.19283	650.1153	360.22119	111.38602	0	31.1383	135.21559	139.62477	135.21559	139.62477	3	3	0	0	2.1257684	2.3868716	1	1	0.77777779	0.80000001	0.78549999	0.92460001	32.897186	32.897186	5.2587838	5.2587838	0	9.1210184	0	0	27.047791	27.047791	0	0	0	0	88.215919	70.572739	0	0	0	14.960114	3.49599	3.4917901	23.862217	23.862217	0	14.960114	0	9.1210184	3.185575	3.185575	32.897186	32.897186	88.215919	70.572739	5.2587838	5.2587838	0	0	2.0884802	2.1110718	1.3637531	1.3484192	0	0.23825771	43.09	43.09	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.3442218	6.0047355	6.3056221	135.21559	139.62477	169.14929	172.29155	122.625	124.375	143.35741	149.40187	13.566921	13.566921	17.742489	17.742489	81.251015	86.372002	12.949531	12.949531	31.30941	31.30941	5.5645456	4.568294	0.22126512	0.16484201	3.0162053	3.0992005	2.225029	2.7293446	1.2399701	1.7850584	0.52600658	0.6602568	0.24951576	0.25925651	0.10494523	0.11003666	0.04138013	0.044519778	0.007735466	0.010078293	407.875	348.875	230.25	197.5	171.125	142.25	151	114	133.125	95.875	106.375	76.75	57.5	51.75	28.625	27.625	0.5	2.6925824	0.5	2.9154758	0.70710677	0.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	-2.0550275	-1.9891332	-2.0452516	-1.9867303	-2.0176575	-1.985678	-6.5519905	-6.658145	-6.4989204	-6.6081691	-6.3775163	-6.4288044	1.1436747	1.1579359	138.75	189	153	262	98.875	166.5	37.875	46.875	17.5	17	8.5	7.875	2.75	3.375	0.625	0.75	0.13659605	0.17135325	0.060430463	0.077850878	1.1639383	0.29789823	1.0502779	0.31162587	1.256036	0.27473885	1.5209334	0.30035618	1.7284094	0.31552923	1.6591485	0.36928648	0.48412427	0.85033143	0.57964581	0.94210261	0.84414506	0.73290032	2.2119999	0.84890312	3.129159	1.2187068	3.9019454	3.1337507	4.3117752	4.5908208	4.9433846	5.2666216	5.2311964	5.7461066	5.2143526	5.5868449	1.2410296	1.2334358	260.56995	267.13998	323.375	329.5	663.625	735	360.875	483.875	163.875	234	56.25	68.125	23.375	24.375	9.125	8.875	2.75	3.375	0.625	0.75	524.875	546	207.875	221.875	65	67.5	18.375	21.25	5.875	7.375	0.625	1	0	0	121.139	139.129	88	120	9	11	40	46
Benzamide	2-aminobenzamide	No	OP	O=C(N)c1ccccc1	O=C(N)c1c(N)cccc1	3.5828784	2.2189722	-35048.418	-40148.902	-149249.41	-183499.97	-15.60645	-20.53467	-9.9405003	-8.63622	9.9405003	8.63622	-0.2142	0.053100001	18.889551	20.656343	291.79977	308.10962	291.79977	308.10962	1	1	1	1	0	0	0	0	1	1	6	6	16	18	1	2	2	3	9	10	6	6	24.697031	29.407166	1.5435644	1.6337314	7	7	0	0	0	7	8	0	1	2	1	1	0	0	0	2.2906082	2.4522195	-2.1963778	-2.2480648	-0.64762491	-0.58885878	0.69884193	0.64241576	2.1785934	2.2159851	-2.4580374	-2.4759295	-0.53807992	-0.50403792	0.76804841	0.71410692	2.265321	2.3075993	-1.8703184	-1.9053283	-0.49986199	-0.43794417	0.85431087	0.78835034	2.5005538	2.5501466	7.950449	8.3836555	1	1	0.11111111	0.1	6	6	16	18	1	1	9	10	2	2	1	1	0.11111111	0.1	9	11	0	0	6.6902347	7.5604777	4.8723497	5.3723497	3.8867514	3.809401	4.6902347	4.5604777	4.3045306	4.7152143	2.6534829	2.8588247	2.1606836	2.0773504	3.1498299	2.9831634	0	0	0	0	0.98788172	1.0295198	0.71616614	0.7406894	5	5	4.8845725	6.3706112	1.9415036	3.4829121	-10.977826	-16.029202	-5.9625802	-11.524814	3.92E-14	-1.05E-05	0	0	1.26E+10	1.60E+10	-1.4759426	-1.43739	1.26E+10	1.60E+10	-12.139908	-15.792413	3.935123	4.9415522	4.503438	8.9780388	4.9705257	9.4709711	5.0152464	4.5043888	-0.8169657	-0.81865031	-0.3876867	-0.39763567	0.080098078	0.088898718	1.9705637	2.0497088	-1.3703277	-1.3712355	-0.26386139	-0.27037066	0.16445385	0.16414806	2.0601146	2.1414514	-0.42881867	-0.42923671	-0.21605732	-0.20552336	0.19305076	0.20823753	2.2698753	2.3566337	0	0.032059215	1.981679	2.8666456	6.3138399	8.6487761	1.7640638	1.0265099	0.98498118	0.30501065	0.98498118	0.30501065	-1.3489712	-1.0237041	0	0	4.2678924	4.5330167	3.5864575	3.9539866	0	0	14	14	14	14	1	1	0	0	7.1111112	8.1000004	3.2396693	3.4082839	2	1.9911112	4.359375	4.929759	1.8443956	1.9419332	1.0576172	1.0737507	0.89337915	0.95732629	2	3	2	4	0	0	0.84899998	0.175	-1.637	-1.35788	3.4696252	2.6798637	-35118.898	-40233.883	-148654.45	-182483.59	-10.21253	-14.18499	-9.7223301	-9.05373	9.7223301	9.05373	-0.38657999	-0.13756	3.6122785	3.8726499	1	0.2423071	0.35404745	0.75769293	0.69511789	6	6	1	1	1	1	0	0	0.91635817	1.147725	-0.91635817	-1.147725	0.27227566	0.21869878	0.39925298	0.31873158	2.2085397	6.6995511	21.326929	19.270084	0	17.238026	17.238026	17.238026	12.949531	0	0	12.949531	0	0	24.509808	24.509808	36.764713	24.509808	0	0	0	0	0	13.566921	13.566921	6.6511192	13.302238	0.75470603	0.73326886	0.60268617	0.50835174	0.14952448	0.17998688	0.24529399	0.26673114	0.39731386	0.49164829	0.095769517	0.086744271	102.04801	109.4653	81.492561	75.888779	20.21804	26.86916	33.167572	39.818691	53.723026	73.395218	12.949531	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	3.5363259	2.4189439	-32120.346	-36224.391	-144858.78	-177306	-14.24941	-17.047489	-9.7192402	-8.7795601	9.7192402	8.7795601	-0.3565	-0.05291	547.414	637.98816	132.6423	220.45862	414.77173	432.83667	547.414	622.68097	187.19283	254.52158	360.22119	365.53561	0	17.930964	135.21559	149.284	135.21559	149.284	3	3	0	0	2.1257684	2.1646671	1	1	0.77777779	0.80000001	0.78549999	0.36770001	32.897186	65.794373	5.2587838	5.2587838	0	0	0	0	27.047791	27.047791	0	0	0	0	88.215919	70.572739	0	0	0	2.7567475	3.49599	3.9372301	23.862217	23.862217	0	0	0	0	3.185575	3.185575	32.897186	35.653934	88.215919	103.46992	5.2587838	5.2587838	0	0	2.0884802	1.984935	1.3637531	1.6106752	0	0.35540438	43.09	69.110001	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.1508632	6.0047355	6.3392239	135.21559	149.284	169.14929	183.82065	122.625	132.25	143.35741	157.31451	13.566921	13.566921	17.742489	35.484978	81.251015	72.142067	12.949531	12.949531	31.30941	49.051899	5.5645456	4.9430699	0.22126512	0.12181619	3.0162053	3.0457585	2.225029	2.4584846	1.2399701	1.4624206	0.52600658	0.74552757	0.24951576	0.40909031	0.10494523	0.16227962	0.04138013	0.046907317	0.007735466	0.009688074	407.875	391.75	230.25	223.125	171.125	161.125	151	141.75	133.125	121.875	106.375	99.5	57.5	58.5	28.625	26.625	0.5	1.5	0.5	1.8708287	0.70710677	0.5	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.0550275	-2.289876	-2.0452516	-2.2656791	-2.0176575	-2.2632754	-6.5519905	-6.5443988	-6.4989204	-6.4676003	-6.3775163	-6.3844833	1.1436747	1.1543583	138.75	107.75	153	119.75	98.875	86.75	37.875	46.625	17.5	26.375	8.5	11.375	2.75	3.375	0.625	0.75	0.13659605	0.2412723	0.060430463	0.093474425	1.1639383	1.3850446	1.0502779	1.2607645	1.256036	1.4270899	1.5209334	1.713975	1.7284094	1.9282697	1.6591485	1.8566084	0.48412427	0.81833237	0.57964581	0.40691942	0.84414506	0.70068598	2.2119999	1.6926985	3.129159	2.4731805	3.9019454	3.0386999	4.3117752	3.532249	4.9433846	4.1434016	5.2311964	5.2007809	5.2143526	5.1734214	1.2410296	1.2566659	260.56995	274.73492	323.375	345.25	663.625	744.5	360.875	452.375	163.875	225.125	56.25	88.25	23.375	38.875	9.125	13.25	2.75	3.375	0.625	0.75	524.875	636.75	207.875	332.625	65	138.375	18.375	41.625	5.875	12.5	0.625	1.875	0	0	121.139	136.15399	88	114	9	12	40	46
Benzamide	3-aminobenzamide	No	OP	O=C(N)c1ccccc1	O=C(N)c1cc(N)ccc1	3.5828784	2.9128702	-35048.418	-40146.035	-149249.41	-180242.09	-15.60645	-17.667191	-9.9405003	-8.7824402	9.9405003	8.7824402	-0.2142	-0.016759999	18.889551	20.656343	291.79977	309.42484	291.79977	309.42484	1	1	1	1	0	0	0	0	1	1	6	6	16	18	1	2	2	3	9	10	6	6	24.697031	29.407166	1.5435644	1.6337314	7	7	0	0	0	7	8	0	1	2	1	1	0	0	0	2.2906082	2.3725212	-2.1963778	-2.2426498	-0.64762491	-0.62760341	0.69884193	0.67294776	2.1785934	2.2047243	-2.4580374	-2.4631865	-0.53807992	-0.55508518	0.76804841	0.72158754	2.265321	2.3067453	-1.8703184	-1.9001088	-0.49986199	-0.46194521	0.85431087	0.82784945	2.5005538	2.5379484	7.950449	8.3836555	1	1	0.11111111	0.1	6	6	16	18	1	1	9	10	2	2	1	1	0.11111111	0.1	9	11	0	0	6.6902347	7.5604777	4.8723497	5.3723497	3.8867514	3.809401	4.6902347	4.5604777	4.3045306	4.6983771	2.6534829	2.8528416	2.1606836	2.0713673	3.1498299	2.9663265	0	0	0	0	0.98788172	1.0246773	0.71616614	0.7406894	5	5	4.8845725	-8.358572	1.9415036	3.4305058	-10.977826	-28.715572	-5.9625802	-23.698578	3.92E-14	1.13E-14	0	0	1.26E+10	3.17E+09	-1.4759426	-3.3980589	1.26E+10	3.17E+09	-12.139908	-16.74366	3.935123	4.786902	4.503438	7.1527019	4.9705257	7.1225986	5.0152464	5.0169935	-0.8169657	-0.81848097	-0.3876867	-0.41643015	0.080098078	0.10439644	1.9705637	2.0406981	-1.3703277	-1.3703313	-0.26386139	-0.29977974	0.16445385	0.17295158	2.0601146	2.1367977	-0.42881867	-0.42874932	-0.21605732	-0.21806337	0.19305076	0.22748029	2.2698753	2.3474839	0	0	1.981679	2.9605122	6.3138399	8.4000216	1.7640638	1.1327678	0.98498118	0.3272489	0.98498118	0.3272489	-1.3489712	-1.0333688	0	0	4.2678924	4.5120902	3.5864575	3.9511769	0	0	14	14	14	14	1	1	0	0	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.359375	4.929759	1.8443956	1.9419332	1.0576172	1.232622	0.89337915	0.95732629	2	3	2	4	0	0	0.84899998	0.214	-1.637	-1.35788	3.4696252	2.9622891	-35118.898	-40231.828	-148654.45	-179540.73	-10.21253	-12.05693	-9.7223301	-9.0565796	9.7223301	9.0565796	-0.38657999	-0.2687	3.6122785	3.8689115	1	0.2423071	0.2592518	0.75769293	0.74074817	6	6	1	1	1	1	0	0	0.91635817	1.1207165	-0.91635817	-1.1207165	0.27227566	0.22267117	0.39925298	0.32645026	2.2085397	8.9080906	21.326929	17.061544	0	17.238026	17.238026	17.238026	12.949531	12.949531	0	0	0	0	24.509808	36.764713	36.764713	12.254904	0	0	0	0	0	13.566921	13.566921	6.6511192	13.302238	0.75470603	0.73326886	0.60268617	0.50835174	0.14952448	0.17998688	0.24529399	0.26673114	0.39731386	0.49164829	0.095769517	0.086744271	102.04801	109.4653	81.492561	75.888779	20.21804	26.86916	33.167572	39.818691	53.723026	73.395218	12.949531	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	3.5363259	3.3761637	-32120.346	-36223.77	-144858.78	-174455.06	-14.24941	-16.428181	-9.7192402	-8.8336496	9.7192402	8.8336496	-0.3565	-0.29469001	547.414	726.82916	132.6423	188.43179	414.77173	538.3974	547.414	726.82916	187.19283	201.24573	360.22119	525.58344	0	0	135.21559	149.284	135.21559	149.284	3	3	0	0	2.1257684	2.3104734	1	1	0.77777779	0.1	0.78549999	0.36770001	32.897186	65.794373	5.2587838	5.2587838	0	0	0	0	27.047791	27.047791	0	0	0	0	88.215919	70.572739	0	0	0	2.7567475	3.49599	3.9372301	23.862217	23.862217	0	0	0	0	3.185575	3.185575	32.897186	35.653934	88.215919	103.46992	5.2587838	5.2587838	0	0	2.0884802	2.2819862	1.3637531	1.4450009	0	0	43.09	69.110001	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.2245147	6.0047355	6.3255587	135.21559	149.284	169.14929	183.82065	122.625	132.875	143.35741	157.33577	13.566921	13.566921	17.742489	35.484978	81.251015	72.142067	12.949531	12.949531	31.30941	49.051899	5.5645456	3.8083701	0.22126512	0.12455545	3.0162053	3.1180155	2.225029	2.6794379	1.2399701	1.6518432	0.52600658	0.74670166	0.24951576	0.36872867	0.10494523	0.1253714	0.04138013	0.040583614	0.007735466	0.007031963	407.875	402.75	230.25	235.125	171.125	166	151	137	133.125	116	106.375	97.125	57.5	68	28.625	40	0.5	0.5	0.5	6.5192022	0.70710677	6.5	0.5	0.5	0.5	0.5	0.70710677	1	-2.0550275	-2.130549	-2.0452516	-2.1158719	-2.0176575	-2.086416	-6.5519905	-6.4716015	-6.4989204	-6.3655396	-6.3775163	-6.1932883	1.1436747	1.1638968	138.75	115.25	153	127.75	98.875	99.375	37.875	43.375	17.5	21.5	8.5	9.5	2.75	3	0.625	0.625	0.13659605	0.20557229	0.060430463	0.077554747	1.1639383	0.99976277	1.0502779	0.91752177	1.256036	0.9850108	1.5209334	1.1728066	1.7284094	1.2709842	1.6591485	1.2141224	0.48412427	0.62740135	0.57964581	0.53619069	0.84414506	0.48903179	2.2119999	1.0544099	3.129159	1.7602912	3.9019454	2.3844273	4.3117752	2.8466473	4.9433846	4.1100221	5.2311964	5.5357985	5.2143526	5.4688854	1.2410296	1.2454638	260.56995	276.60376	323.375	344.5	663.625	790.75	360.875	490.75	163.875	237.75	56.25	86.875	23.375	34.125	9.125	10.625	2.75	3	0.625	0.625	524.875	675.5	207.875	363	65	138.375	18.375	43.5	5.875	12.625	0.625	1.125	0	0	121.139	136.15399	88	117	9	11	40	46
Benzamide	4-aminobenzamide	No	OP	O=C(N)c1ccccc1	O=C(N)c1ccc(N)cc1	3.5828784	4.4805217	-35048.418	-40146.586	-149249.41	-179483.05	-15.60645	-10.32704	-9.9405003	-8.7868795	9.9405003	8.7868795	-0.2142	-0.032740001	18.889551	20.656343	291.79977	312.63528	291.79977	312.63528	1	1	1	1	0	0	0	0	1	1	6	6	16	18	1	2	2	3	9	10	6	6	24.697031	29.407166	1.5435644	1.6337314	7	7	0	0	0	7	8	0	1	2	1	1	0	0	0	2.2906082	2.3101141	-2.1963778	-2.2409937	-0.64762491	-0.65709436	0.69884193	0.6985597	2.1785934	2.2014573	-2.4580374	-2.4608822	-0.53807992	-0.56988186	0.76804841	0.73287308	2.265321	2.3064835	-1.8703184	-1.8985142	-0.49986199	-0.48230898	0.85431087	0.85955071	2.5005538	2.5343852	7.950449	8.3836555	1	1	0.11111111	0.1	6	6	16	18	1	1	9	10	2	2	1	1	0.11111111	0.1	9	11	0	0	6.6902347	7.5604777	4.8723497	5.3723497	3.8867514	3.809401	4.6902347	4.5604777	4.3045306	4.6983771	2.6534829	2.8528416	2.1606836	2.0713673	3.1498299	2.9663265	0	0	0	0	0.98788172	1.0217936	0.71616614	0.7406894	5	6	4.8845725	-5.0843997	1.9415036	3.3151786	-10.977826	-25.536432	-5.9625802	-20.521086	3.92E-14	7.51E-14	0	0	1.26E+10	7.04E+09	-1.4759426	-1.4797304	1.26E+10	7.04E+09	-12.139908	-16.780739	3.935123	4.7982702	4.503438	6.7852702	4.9705257	7.3232369	5.0152464	5.0153461	-0.8169657	-0.81820464	-0.3876867	-0.42756274	0.080098078	0.1055593	1.9705637	2.0364206	-1.3703277	-1.3704008	-0.26386139	-0.30048057	0.16445385	0.17859694	2.0601146	2.1343236	-0.42881867	-0.42876142	-0.21605732	-0.22719409	0.19305076	0.23269668	2.2698753	2.3429961	0	0	1.981679	2.9153798	6.3138399	8.605938	1.7640638	1.2316905	0.98498118	0.29679665	0.98498118	0.29679665	-1.3489712	-1.0096807	0	0	4.2678924	4.5291176	3.5864575	3.9534633	0	0	14	14	14	14	1	1	0	0	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.359375	4.929759	1.8443956	1.9419332	1.0576172	1.232622	0.89337915	0.95732629	2	3	2	4	0	0	0.84899998	0.177	-1.637	-1.35788	3.4696252	2.9372461	-35118.898	-40234.129	-148654.45	-178776.42	-10.21253	-14.45479	-9.7223301	-9.0775003	9.7223301	9.0775003	-0.38657999	-0.19419999	3.6122785	3.8689115	1	0.2423071	0.17424335	0.75769293	0.82575667	6	6	1	1	1	1	0	0	0.91635817	1.1186724	-0.91635817	-1.1186724	0.27227566	0.22303516	0.39925298	0.32704726	2.2085397	8.9080906	21.326929	17.061544	0	17.238026	17.238026	17.238026	12.949531	12.949531	0	0	0	0	24.509808	49.019615	36.764713	0	0	0	0	0	0	13.566921	13.566921	6.6511192	13.302238	0.75470603	0.73326886	0.60268617	0.50835174	0.14952448	0.17998688	0.24529399	0.26673114	0.39731386	0.49164829	0.095769517	0.086744271	102.04801	109.4653	81.492561	75.888779	20.21804	26.86916	33.167572	39.818691	53.723026	73.395218	12.949531	12.949531	0.40000001	0.5	0.66666669	1	3.5363259	4.1594172	-32120.346	-36224.359	-144858.78	-173775.84	-14.24941	-17.015091	-9.7192402	-8.8759699	9.7192402	8.8759699	-0.3565	-0.28913999	547.414	770.76691	132.6423	134.30101	414.77173	636.46588	547.414	770.76691	187.19283	235.88615	360.22119	534.88074	0	0	135.21559	149.284	135.21559	149.284	3	3	0	0	2.1257684	2.3792841	1	1	0.77777779	0.80000001	0.78549999	0.36770001	32.897186	65.794373	5.2587838	5.2587838	0	0	0	0	27.047791	27.047791	0	0	0	0	88.215919	70.572739	0	0	0	2.7567475	3.49599	3.9372301	23.862217	23.862217	0	0	0	0	3.185575	3.185575	32.897186	35.653934	88.215919	103.46992	5.2587838	5.2587838	0	0	2.0884802	2.3901646	1.3637531	1.3323669	0	0	43.09	69.110001	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.3442218	6.0047355	6.3056221	135.21559	149.284	169.14929	183.82065	122.625	133.25	143.35741	157.70715	13.566921	13.566921	17.742489	35.484978	81.251015	72.142067	12.949531	12.949531	31.30941	49.051899	5.5645456	3.2090032	0.22126512	0.14659829	3.0162053	3.1553359	2.225029	2.8464582	1.2399701	1.7411575	0.52600658	0.72103351	0.24951576	0.32198253	0.10494523	0.10467169	0.04138013	0.037697069	0.007735466	0.011020286	407.875	401.625	230.25	235.625	171.125	167.375	151	135.25	133.125	111	106.375	89.875	57.5	68.5	28.625	42.25	0.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.0550275	-2.1138227	-2.0452516	-2.0892086	-2.0176575	-2.088433	-6.5519905	-6.6319566	-6.4989204	-6.5329041	-6.3775163	-6.4730902	1.1436747	1.168901	138.75	126.25	153	151.375	98.875	103.875	37.875	37.25	17.5	16.625	8.5	8	2.75	2.75	0.625	0.875	0.13659605	0.17176998	0.060430463	0.071164511	1.1639383	0.61077356	1.0502779	0.60461211	1.256036	0.65250081	1.5209334	0.68821162	1.7284094	0.66166556	1.6591485	0.66872382	0.48412427	0.54130256	0.57964581	0.57792807	0.84414506	0.089084595	2.2119999	0.31494364	3.129159	0.89099669	3.9019454	1.6247994	4.3117752	2.5816176	4.9433846	4.516726	5.2311964	5.7285838	5.2143526	5.6036353	1.2410296	1.2357669	260.56995	275.84085	323.375	340.875	663.625	805.625	360.875	518.75	163.875	238.125	56.25	79.625	23.375	28.75	9.125	9.625	2.75	2.75	0.625	0.875	524.875	679.375	207.875	367.375	65	134.25	18.375	42.375	5.875	12.125	0.625	1.625	0	0	121.139	136.15399	88	120	9	11	40	46
Benzamide	2-methoxybenzamide	No	OP	O=C(N)c1ccccc1	O=C(N)c1c(OC)cccc1	3.5828784	2.995384	-35048.418	-46021.211	-149249.41	-220117.41	-15.60645	-52.575859	-9.9405003	-9.8292398	9.9405003	9.8292398	-0.2142	-0.22973999	18.889551	22.785137	291.79977	331.2854	291.79977	331.2854	1	1	1	1	0	0	0	0	1	2	6	6	16	20	1	1	2	3	9	11	6	7	24.697031	31.909237	1.5435644	1.5954618	7	8	0	0	0	7	9	0	1	1	1	2	0	0	0	2.2906082	2.4881821	-2.1963778	-2.2654669	-0.64762491	-0.60670066	0.69884193	0.59648627	2.1785934	2.243989	-2.4580374	-2.4597352	-0.53807992	-0.52045107	0.76804841	0.70086473	2.265321	2.3465519	-1.8703184	-1.9759095	-0.49986199	-0.42278418	0.85431087	0.77380407	2.5005538	2.5452759	7.950449	12.052863	1	2	0.11111111	0.18181819	6	6	16	20	1	1	9	11	2	2	1	2	0.11111111	0.18181819	9	13	0	0	6.6902347	8.2675848	4.8723497	6.203248	3.8867514	4.809401	4.6902347	5.5604777	4.3045306	5.2532187	2.6534829	3.1825221	2.1606836	2.0773504	3.1498299	2.9831634	0	0	0	0	0.98788172	1.0205232	0.71616614	0.7401346	5	5	4.8845725	9.1858606	1.9415036	3.6539509	-10.977826	-17.504257	-5.9625802	-12.714058	3.92E-14	7.42E-05	0	0	1.26E+10	2.90E+11	-1.4759426	-5.1534839	1.26E+10	2.90E+11	-12.139908	-10.024281	3.935123	4.1390438	4.503438	9.4207306	4.9705257	14.10685	5.0152464	4.7901993	-0.8169657	-0.81727076	-0.3876867	-0.41602466	0.080098078	0.041961316	1.9705637	2.090493	-1.3703277	-1.3703688	-0.26386139	-0.30818439	0.16445385	0.14831755	2.0601146	2.1930437	-0.42881867	-0.48356402	-0.21605732	-0.20568039	0.19305076	0.16514039	2.2698753	2.3768101	0	0.11476196	1.981679	2.8410974	6.3138399	7.4527621	1.7640638	2.8699589	0.98498118	0.96922112	0.98498118	0.96922112	-1.3489712	-1.462338	0	0	4.2678924	4.470387	3.5864575	4.2481294	0	0	14	14	14	14	1	1	0	0	7.1111112	9.090909	3.2396693	4.1326532	2	2.2145329	4.359375	6.1692924	1.8443956	2.6813617	1.0576172	1.3794875	0.89337915	1.5038276	2	3	2	2	0	0	0.84899998	0.80299997	-1.637	-1.68738	3.4696252	3.8320785	-35118.898	-46155.191	-148654.45	-217576.3	-10.21253	-52.745579	-9.7223301	-9.2454205	9.7223301	9.2454205	-0.38657999	-0.1874	3.6122785	4.2549458	0	0.2423071	0.4524762	0.75769293	0.65973771	6	6	1	1	1	2	0	0	0.91635817	1.178712	-0.91635817	-1.178712	0.27227566	0.2137899	0.39925298	0.31032941	2.2085397	24.997658	21.326929	40.524761	0	0	17.238026	17.238026	12.949531	0	0	12.949531	0	0	24.509808	24.509808	36.764713	24.509808	0	0	0	0	0	13.566921	13.566921	6.6511192	9.1548758	0.75470603	0.78697503	0.60268617	0.42843127	0.14952448	0.1356919	0.24529399	0.21302497	0.39731386	0.57156873	0.095769517	0.077333078	102.04801	131.78006	81.492561	71.741409	20.21804	22.721796	33.167572	35.671326	53.723026	95.709976	12.949531	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	3.5363259	3.1997139	-32120.346	-42331.336	-144858.78	-213919.22	-14.24941	-46.415001	-9.7192402	-9.5819902	9.7192402	9.5819902	-0.3565	-0.27965	547.414	748.55542	132.6423	320.70947	414.77173	467.61383	547.414	708.78748	187.19283	284.96066	360.22119	415.4754	0	48.119312	135.21559	167.45139	135.21559	167.45139	3	3	0	0	2.1257684	2.2252886	1	1	0.77777779	0.81818181	0.78549999	0.79409999	32.897186	43.897076	5.2587838	5.2587838	0	0	0	0	27.047791	27.047791	0	35.383869	0	0	88.215919	70.572739	0	0	0	5.2434282	3.49599	4.1511898	23.862217	23.862217	0	10.999887	0	0	3.185575	8.4290028	32.897186	32.897186	88.215919	70.572739	5.2587838	5.2587838	0	35.383869	2.0884802	2.0149269	1.3637531	1.5749452	0	0.68258744	43.09	52.32	0.7642045	0.68403846	4.1699252	4.4594316	2.1498685	2.2482128	6.0047355	6.6247077	135.21559	167.45139	169.14929	204.23987	122.625	148.125	143.35741	175.71942	13.566921	16.070677	17.742489	17.742489	81.251015	109.55946	12.949531	12.949531	31.30941	33.813168	5.5645456	4.0601296	0.22126512	0.15315774	3.0162053	2.8882437	2.225029	2.047636	1.2399701	1.1467565	0.52600658	0.61992443	0.24951576	0.33780265	0.10494523	0.17412442	0.04138013	0.06564714	0.007735466	0.014935332	407.875	429.625	230.25	243.625	171.125	187.125	151	170.625	133.125	153.375	106.375	119.25	57.5	54.875	28.625	21.125	0.5	6.9462218	0.5	0.5	0.70710677	6.9641943	0.5	0.5	0.5	5.6789083	0.70710677	5.8736701	-2.0550275	-2.1979072	-2.0452516	-2.1844244	-2.0176575	-2.1637459	-6.5519905	-6.5606351	-6.4989204	-6.5491452	-6.3775163	-6.4149785	1.1436747	1.1639451	138.75	158.875	153	169.75	98.875	120.625	37.875	58.25	17.5	28	8.5	14.625	2.75	5.625	0.625	1.25	0.13659605	0.18704075	0.060430463	0.090842493	1.1639383	1.1345094	1.0502779	1.0050646	1.256036	1.1391844	1.5209334	1.3472755	1.7284094	1.5076864	1.6591485	1.6306984	0.48412427	0.93731308	0.57964581	0.82503015	0.84414506	0.69701868	2.2119999	1.8703523	3.129159	2.5844564	3.9019454	2.8060052	4.3117752	2.9317362	4.9433846	3.2543135	5.2311964	3.5785017	5.2143526	3.3773339	1.2410296	1.290599	260.56995	297.052	323.375	383.375	663.625	716	360.875	387.75	163.875	194.875	56.25	81.125	23.375	35	9.125	15.5	2.75	5.625	0.625	1.25	524.875	557.125	207.875	218	65	74.25	18.375	22.875	5.875	7	0.625	0.875	0	0	121.139	151.16499	88	150	9	14	40	50
Benzamide	3-methoxybenzamide	No	OP	O=C(N)c1ccccc1	O=C(N)c1cc(OC)ccc1	3.5828784	2.4372683	-35048.418	-46021.992	-149249.41	-214664.83	-15.60645	-53.3853	-9.9405003	-9.2864799	9.9405003	9.2864799	-0.2142	-0.23553	18.889551	22.785137	291.79977	336.28265	291.79977	336.28265	1	1	1	1	0	0	0	0	1	2	6	6	16	20	1	1	2	3	9	11	6	7	24.697031	31.909237	1.5435644	1.5954618	7	8	0	0	0	7	9	0	1	1	1	2	0	0	0	2.2906082	2.3716021	-2.1963778	-2.2609313	-0.64762491	-0.6138984	0.69884193	0.58952153	2.1785934	2.2287364	-2.4580374	-2.4584732	-0.53807992	-0.53748995	0.76804841	0.68307871	2.265321	2.3453846	-1.8703184	-1.9707453	-0.49986199	-0.42037818	0.85431087	0.77024698	2.5005538	2.5346987	7.950449	12.052863	1	2	0.11111111	0.18181819	6	6	16	20	1	1	9	11	2	2	1	2	0.11111111	0.18181819	9	13	0	0	6.6902347	8.2675848	4.8723497	6.203248	3.8867514	4.809401	4.6902347	5.5604777	4.3045306	5.236382	2.6534829	3.1765389	2.1606836	2.0713673	3.1498299	2.9663265	0	0	0	0	0.98788172	1.0222485	0.71616614	0.7401346	5	6	4.8845725	6.3951464	1.9415036	3.5340168	-10.977826	-19.41781	-5.9625802	-7.9871197	3.92E-14	9.01E-05	0	0	1.26E+10	4.57E+10	-1.4759426	-5.2762184	1.26E+10	4.57E+10	-12.139908	-12.224558	3.935123	4.1874585	4.503438	10.522232	4.9705257	6.6607008	5.0152464	11.43069	-0.8169657	-0.81699502	-0.3876867	-0.43150508	0.080098078	0.04745524	1.9705637	2.0783234	-1.3703277	-1.3703276	-0.26386139	-0.34432814	0.16445385	0.14298879	2.0601146	2.1860728	-0.42881867	-0.48338237	-0.21605732	-0.20834	0.19305076	0.16043587	2.2698753	2.3665345	0	0.014320168	1.981679	2.9072011	6.3138399	7.5155182	1.7640638	2.940567	0.98498118	0.92007327	0.98498118	0.92007327	-1.3489712	-1.4282674	0	0	4.2678924	4.4551148	3.5864575	4.2460785	0	0	14	14	14	14	1	1	0	0	7.1111112	9.090909	3.2396693	4.1326532	2	2.5	4.359375	6.1692924	1.8443956	2.6813617	1.0576172	1.557312	0.89337915	1.5038276	2	3	2	2	0	0	0.84899998	0.84200001	-1.637	-1.68738	3.4696252	2.4007616	-35118.898	-46150.121	-148654.45	-213193.36	-10.21253	-47.803028	-9.7223301	-9.1571102	9.7223301	9.1571102	-0.38657999	-0.40705001	3.6122785	4.2512074	0	0.2423071	0.29971701	0.75769293	0.70388353	6	6	1	1	1	2	0	0	0.91635817	1.1404934	-0.91635817	-1.1404934	0.27227566	0.21883751	0.39925298	0.3207891	2.2085397	27.206198	21.326929	38.316223	0	0	17.238026	17.238026	12.949531	12.949531	0	0	0	0	24.509808	36.764713	36.764713	12.254904	0	0	0	0	0	13.566921	13.566921	6.6511192	9.1548758	0.75470603	0.78697503	0.60268617	0.42843127	0.14952448	0.1356919	0.24529399	0.21302497	0.39731386	0.57156873	0.095769517	0.077333078	102.04801	131.78006	81.492561	71.741409	20.21804	22.721796	33.167572	35.671326	53.723026	95.709976	12.949531	12.949531	0.40000001	0.5	0.66666669	1	3.5363259	2.4602141	-32120.346	-42333.41	-144858.78	-209065.2	-14.24941	-52.27676	-9.7192402	-9.3828201	9.7192402	9.3828201	-0.3565	-0.35644999	547.414	902.12683	132.6423	269.89685	414.77173	633.85114	547.414	900.50568	187.19283	277.06885	360.22119	623.40216	0	1.6558236	135.21559	167.45139	135.21559	167.45139	3	3	0	0	2.1257684	2.442914	1	1	0.77777779	0.18181819	0.78549999	0.79409999	32.897186	43.897076	5.2587838	5.2587838	0	0	0	0	27.047791	27.047791	0	35.383869	0	0	88.215919	70.572739	0	0	0	5.2434282	3.49599	4.1511898	23.862217	23.862217	0	10.999887	0	0	3.185575	8.4290028	32.897186	32.897186	88.215919	70.572739	5.2587838	5.2587838	0	35.383869	2.0884802	2.3334084	1.3637531	1.5964022	0	0.27923176	43.09	52.32	0.7642045	0.68403846	4.1699252	4.4594316	2.1498685	2.4086046	6.0047355	6.6027679	135.21559	167.45139	169.14929	204.23987	122.625	147.875	143.35741	170.41339	13.566921	16.070677	17.742489	17.742489	81.251015	109.55946	12.949531	12.949531	31.30941	33.813168	5.5645456	5.0051484	0.22126512	0.19775978	3.0162053	2.941407	2.225029	2.2728724	1.2399701	1.3862908	0.52600658	0.56084126	0.24951576	0.23217136	0.10494523	0.092002586	0.04138013	0.033553623	0.007735466	0.005790888	407.875	439	230.25	256.125	171.125	193.125	151	163	133.125	131.375	106.375	98.25	57.5	57.875	28.625	33	0.5	6.5	0.5	6.5192022	0.70710677	0.5	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.0550275	-2.1421161	-2.0452516	-2.1287825	-2.0176575	-2.1233294	-6.5519905	-6.4073396	-6.4989204	-6.3706994	-6.3775163	-6.1575761	1.1436747	1.1720406	138.75	153.5	153	192.25	98.875	135.25	37.875	47.125	17.5	17.75	8.5	7.125	2.75	2.875	0.625	0.625	0.13659605	0.1223301	0.060430463	0.048312884	1.1639383	0.6557731	1.0502779	0.57908589	1.256036	0.65317345	1.5209334	0.77698535	1.7284094	0.94503182	1.6591485	0.96026289	0.48412427	0.76151299	0.57964581	0.48754361	0.84414506	0.68025154	2.2119999	1.3320113	3.129159	2.0154154	3.9019454	2.9007404	4.3117752	4.3531113	4.9433846	5.1898084	5.2311964	5.6365938	5.2143526	5.6027002	1.2410296	1.2812666	260.56995	298.92297	323.375	383	663.625	743.25	360.875	430.375	163.875	202.875	56.25	67	23.375	23.625	9.125	7.875	2.75	2.875	0.625	0.625	524.875	589.75	207.875	238.125	65	67.625	18.375	19.875	5.875	5.875	0.625	0.75	0	0	121.139	151.16499	88	156	9	13	40	50
Benzamide	4-methoxybenzamide	No	OP	O=C(N)c1ccccc1	O=C(N)c1ccc(OC)cc1	3.5828784	2.7908022	-35048.418	-46022.719	-149249.41	-212638.92	-15.60645	-54.113819	-9.9405003	-9.3162498	9.9405003	9.3162498	-0.2142	-0.16508999	18.889551	22.785137	291.79977	335.47723	291.79977	335.47723	1	1	1	1	0	0	0	0	1	2	6	6	16	20	1	1	2	3	9	11	6	7	24.697031	31.909237	1.5435644	1.5954618	7	8	0	0	0	7	9	0	1	1	1	2	0	0	0	2.2906082	2.2813592	-2.1963778	-2.259567	-0.64762491	-0.60869431	0.69884193	0.61790943	2.1785934	2.2241788	-2.4580374	-2.4582722	-0.53807992	-0.52005011	0.76804841	0.67466301	2.265321	2.3450496	-1.8703184	-1.9693396	-0.49986199	-0.4403376	0.85431087	0.78541851	2.5005538	2.5315619	7.950449	12.052863	1	2	0.11111111	0.18181819	6	6	16	20	1	1	9	11	2	2	1	2	0.11111111	0.18181819	9	13	0	0	6.6902347	8.2675848	4.8723497	6.203248	3.8867514	4.809401	4.6902347	5.5604777	4.3045306	5.236382	2.6534829	3.1765389	2.1606836	2.0713673	3.1498299	2.9663265	0	0	0	0	0.98788172	1.0443177	0.71616614	0.7401346	5	7	4.8845725	11.421377	1.9415036	3.6022806	-10.977826	-15.469931	-5.9625802	-4.0764575	3.92E-14	3.76E-14	0	0	1.26E+10	3.32E+09	-1.4759426	-5.5599508	1.26E+10	3.32E+09	-12.139908	-11.852871	3.935123	4.2032394	4.503438	10.610707	4.9705257	7.6923141	5.0152464	11.393473	-0.8169657	-0.81698471	-0.3876867	-0.42801765	0.080098078	0.055204235	1.9705637	2.0724409	-1.3703277	-1.3703341	-0.26386139	-0.3240791	0.16445385	0.14551947	2.0601146	2.1824493	-0.42881867	-0.48338148	-0.21605732	-0.20907372	0.19305076	0.16667524	2.2698753	2.3612549	0	0.010801971	1.981679	2.8965302	6.3138399	7.5536389	1.7640638	3.0559096	0.98498118	0.91999841	0.98498118	0.91999841	-1.3489712	-1.4228939	0	0	4.2678924	4.4672742	3.5864575	4.2477112	0	0	14	14	14	14	1	1	0	0	7.1111112	9.090909	3.2396693	4.1326532	2	2.5	4.359375	6.1692924	1.8443956	2.6813617	1.0576172	1.557312	0.89337915	1.5038276	2	3	2	2	0	0	0.84899998	0.80500001	-1.637	-1.68738	3.4696252	2.9642148	-35118.898	-46151.426	-148654.45	-211369.16	-10.21253	-49.903641	-9.7223301	-9.2033005	9.7223301	9.2033005	-0.38657999	-0.37575999	3.6122785	4.2512074	0	0.2423071	0.14604449	0.75769293	0.85708708	6	6	1	1	1	2	0	0	0.91635817	1.1375433	-0.91635817	-1.1375433	0.27227566	0.21933587	0.39925298	0.32162181	2.2085397	27.206198	21.326929	38.316223	0	0	17.238026	17.238026	12.949531	12.949531	0	0	0	0	24.509808	49.019615	36.764713	0	0	0	0	0	0	13.566921	13.566921	6.6511192	9.1548758	0.75470603	0.78697503	0.60268617	0.42843127	0.14952448	0.1356919	0.24529399	0.21302497	0.39731386	0.57156873	0.095769517	0.077333078	102.04801	131.78006	81.492561	71.741409	20.21804	22.721796	33.167572	35.671326	53.723026	95.709976	12.949531	12.949531	0.40000001	0.42857143	0.66666669	0.75	3.5363259	2.9696717	-32120.346	-42333.941	-144858.78	-207259.55	-14.24941	-52.806019	-9.7192402	-9.3819904	9.7192402	9.3819904	-0.3565	-0.28814	547.414	1021.5976	132.6423	148.96545	414.77173	874.22925	547.414	1020.0005	187.19283	240.87384	360.22119	779.1087	0	1.6150984	135.21559	167.45139	135.21559	167.45139	3	4	0	0	2.1257684	2.5996466	1	1	0.77777779	0.81818181	0.78549999	0.79409999	32.897186	43.897076	5.2587838	5.2587838	0	0	0	0	27.047791	27.047791	0	35.383869	0	0	88.215919	70.572739	0	0	0	5.2434282	3.49599	4.1511898	23.862217	23.862217	0	10.999887	0	0	3.185575	8.4290028	32.897186	32.897186	88.215919	70.572739	5.2587838	5.2587838	0	35.383869	2.0884802	2.6823459	1.3637531	1.248961	0	0.27878299	43.09	52.32	0.7642045	0.68403846	4.1699252	4.4594316	2.1498685	2.5410447	6.0047355	6.5738969	135.21559	167.45139	169.14929	204.23987	122.625	144.75	143.35741	171.24382	13.566921	16.070677	17.742489	17.742489	81.251015	109.55946	12.949531	12.949531	31.30941	33.813168	5.5645456	5.7777185	0.22126512	0.19744363	3.0162053	2.9825158	2.225029	2.3541722	1.2399701	1.4364007	0.52600658	0.55877298	0.24951576	0.23032868	0.10494523	0.086978264	0.04138013	0.033950612	0.007735466	0.004726995	407.875	443.375	230.25	259.25	171.125	192.75	151	160.75	133.125	135.75	106.375	101.875	57.5	65.5	28.625	39.625	0.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.0550275	-2.1104138	-2.0452516	-2.1099284	-2.0176575	-2.0933106	-6.5519905	-6.4074283	-6.4989204	-6.3240848	-6.3775163	-6.3221684	1.1436747	1.1757103	138.75	168.875	153	204.875	98.875	141	37.875	45.5	17.5	17.125	8.5	7.875	2.75	2.5	0.625	0.5	0.13659605	0.11997406	0.060430463	0.052099533	1.1639383	0.69625354	1.0502779	0.69731128	1.256036	0.99574584	1.5209334	1.2582181	1.7284094	1.4440287	1.6591485	0.87712914	0.48412427	0.088403128	0.57964581	0.41167235	0.84414506	0.82210129	2.2119999	1.6333593	3.129159	2.3517029	3.9019454	3.4187515	4.3117752	4.7999978	4.9433846	5.8536463	5.2311964	6.1035085	5.2143526	6.0469999	1.2410296	1.2733648	260.56995	298.0293	323.375	379.5	663.625	765.625	360.875	449.875	163.875	206.625	56.25	65.5	23.375	23.125	9.125	8.375	2.75	2.5	0.625	0.5	524.875	596.75	207.875	245	65	65.625	18.375	20	5.875	6	0.625	0.5	0	0	121.139	151.16499	88	162	9	13	40	50
Benzamide	2-methylbenzamide	Yes	OP	O=C(N)c1ccccc1	O=C(N)c1c(C)cccc1	3.5828784	3.3556333	-35048.418	-38641.793	-149249.41	-181376.33	-15.60645	-22.184971	-9.9405003	-9.5841103	9.9405003	9.5841103	-0.2142	-0.076520003	18.889551	21.983137	291.79977	316.92264	291.79977	316.92264	1	1	1	1	0	0	0	0	1	1	6	6	16	19	1	1	2	2	9	10	6	7	24.697031	28.181297	1.5435644	1.4832262	7	8	0	0	0	7	9	0	1	1	1	1	0	0	0	2.2906082	2.4522195	-2.1963778	-2.2949464	-0.64762491	-0.52643955	0.69884193	0.58827847	2.1785934	2.2725887	-2.4580374	-2.4642794	-0.53807992	-0.42567736	0.76804841	0.6819995	2.265321	2.3768928	-1.8703184	-2.0001154	-0.49986199	-0.3971394	0.85431087	0.72206765	2.5005538	2.5794847	7.950449	10.136863	1	1	0.11111111	0.1	6	6	16	19	1	1	9	10	2	2	1	1	0.11111111	0.1	9	12	0	0	6.6902347	7.5604777	4.8723497	5.7949996	3.8867514	4.809401	4.6902347	5.5604777	4.3045306	4.7152143	2.6534829	3.0701497	2.1606836	2.5773504	3.1498299	3.5605135	0	0	0	0	0.98788172	0.98571372	0.71616614	0.6982491	5	5	4.8845725	9.7442207	1.9415036	2.2760367	-10.977826	-11.468521	-5.9625802	-3.2829742	3.92E-14	0.000135167	0	0	1.26E+10	2.68E+11	-1.4759426	-2.0331864	1.26E+10	2.68E+11	-12.139908	-11.72131	3.935123	4.0835924	4.503438	6.7316403	4.9705257	6.6674309	5.0152464	8.1855469	-0.8169657	-0.81704086	-0.3876867	-0.34146017	0.080098078	0.060865533	1.9705637	2.103482	-1.3703277	-1.3703308	-0.26386139	-0.22331063	0.16445385	0.1405925	2.0601146	2.1954825	-0.42881867	-0.4791854	-0.21605732	-0.18358403	0.19305076	0.16048983	2.2698753	2.3959639	0	0.041193821	1.981679	1.9822016	6.3138399	6.4323268	1.7640638	1.8845091	0.98498118	1.4805064	0.98498118	1.4805064	-1.3489712	-1.6933185	0	0	4.2678924	4.2678919	3.5864575	4.040843	0	0	14	14	14	14	1	1	0	0	7.1111112	8.1000004	3.2396693	3.4082839	2	1.9911112	4.359375	5.2554688	1.8443956	2.0894046	1.0576172	1.1643749	0.89337915	1.09808	2	2	2	2	0	0	0.84899998	1.145	-1.637	-2.11092	3.4696252	3.5351949	-35118.898	-38732.316	-148654.45	-180127.56	-10.21253	-20.58934	-9.7223301	-9.59478	9.7223301	9.59478	-0.38657999	-0.18227001	3.6122785	4.0626645	0	0.2423071	0.35455284	0.75769293	0.68002295	6	6	1	1	1	1	0	0	0.91635817	0.94060105	-0.91635817	-0.94060105	0.27227566	0.26552799	0.39925298	0.38895503	2.2085397	15.004698	21.326929	17.061544	0	0	17.238026	17.238026	12.949531	12.949531	0	0	0	0	24.509808	33.211121	36.764713	36.764713	0	0	0	0	0	13.566921	13.566921	6.6511192	6.6511192	0.75470603	0.78243309	0.60268617	0.59163827	0.14952448	0.13262282	0.24529399	0.21756692	0.39731386	0.40836176	0.095769517	0.084944107	102.04801	119.2801	81.492561	90.193871	20.21804	20.21804	33.167572	33.167572	53.723026	62.253799	12.949531	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	3.5363259	3.375421	-32120.346	-35571.645	-144858.78	-176212.33	-14.24941	-22.473249	-9.7192402	-9.6924801	9.7192402	9.6924801	-0.3565	-0.080159999	547.414	640.38373	132.6423	223.19135	414.77173	428.07513	547.414	629.50098	187.19283	270.05072	360.22119	357.47525	0	12.857742	135.21559	152.44768	135.21559	152.44768	3	3	0	0	2.1257684	2.1766391	1	1	0.77777779	0.1	0.78549999	1.09392	32.897186	32.897186	5.2587838	5.2587838	0	0	0	0	27.047791	30.233366	0	0	0	0	88.215919	70.572739	0	0	0	33.326015	3.49599	3.9696901	23.862217	23.862217	0	0	0	0	3.185575	6.37115	32.897186	32.897186	88.215919	70.572739	5.2587838	5.2587838	0	33.326015	2.0884802	1.934359	1.3637531	1.6966461	0	0.39260253	43.09	43.09	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.1508632	6.0047355	6.3392239	135.21559	152.44768	169.14929	193.57848	122.625	137.125	143.35741	161.5265	13.566921	13.566921	17.742489	17.742489	81.251015	97.059509	12.949531	12.949531	31.30941	31.30941	5.5645456	5.5076456	0.22126512	0.24896024	3.0162053	2.9334712	2.225029	2.1369221	1.2399701	1.086759	0.52600658	0.48707041	0.24951576	0.22500554	0.10494523	0.093774132	0.04138013	0.036886763	0.007735466	0.007750335	407.875	443.75	230.25	248.5	171.125	188.625	151	166.875	133.125	143.125	106.375	116.875	57.5	61.25	28.625	27.125	0.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.70710677	0.5	0.5	0.70710677	0.5	-2.0550275	-2.1767681	-2.0452516	-2.1647606	-2.0176575	-2.1616585	-6.5519905	-6.4895892	-6.4989204	-6.4377151	-6.3775163	-6.4141817	1.1436747	1.1453627	138.75	130.75	153	146.5	98.875	86.625	37.875	33.875	17.5	14.375	8.5	6.375	2.75	2.75	0.625	0.5	0.13659605	0.11398277	0.060430463	0.046441946	1.1639383	1.0956171	1.0502779	0.9639799	1.256036	1.0772038	1.5209334	1.3586004	1.7284094	1.5964013	1.6591485	1.5651569	0.48412427	0.63523316	0.57964581	0.51671469	0.84414506	0.77928686	2.2119999	2.1253989	3.129159	3.1520483	3.9019454	3.8580523	4.3117752	4.4489665	4.9433846	5.0633683	5.2311964	5.224546	5.2143526	5.0328765	1.2410296	1.2822367	260.56995	279.39459	323.375	358.25	663.625	679.625	360.875	359.25	163.875	157.5	56.25	56	23.375	21.5	9.125	7.75	2.75	2.75	0.625	0.5	524.875	548.875	207.875	212.75	65	70.875	18.375	22.125	5.875	7.125	0.625	1.375	0	0	121.139	135.166	88	114	9	12	40	46
Benzamide	3-methylbenzamide	No	OP	O=C(N)c1ccccc1	O=C(N)c1cc(C)ccc1	3.5828784	3.3975573	-35048.418	-38642.844	-149249.41	-178162.97	-15.60645	-23.237789	-9.9405003	-9.6496096	9.9405003	9.6496096	-0.2142	-0.17439	18.889551	21.983137	291.79977	320.50458	291.79977	320.50458	1	1	1	1	0	0	0	0	1	1	6	6	16	19	1	1	2	2	9	10	6	7	24.697031	28.181297	1.5435644	1.4832262	7	8	0	0	0	7	9	0	1	1	1	1	0	0	0	2.2906082	2.3725212	-2.1963778	-2.2890062	-0.64762491	-0.57894164	0.69884193	0.6277042	2.1785934	2.2538128	-2.4580374	-2.459646	-0.53807992	-0.47437739	0.76804841	0.69100052	2.265321	2.3759024	-1.8703184	-1.992982	-0.49986199	-0.43203786	0.85431087	0.77357233	2.5005538	2.564034	7.950449	10.136863	1	1	0.11111111	0.1	6	6	16	19	1	1	9	10	2	2	1	1	0.11111111	0.1	9	12	0	0	6.6902347	7.5604777	4.8723497	5.7949996	3.8867514	4.809401	4.6902347	5.5604777	4.3045306	4.6983771	2.6534829	3.0641665	2.1606836	2.5713673	3.1498299	3.5436769	0	0	0	0	0.98788172	0.96289223	0.71616614	0.6982491	5	5	4.8845725	1.9848717	1.9415036	2.1835983	-10.977826	-15.04337	-5.9625802	-9.5909004	3.92E-14	6.37E-15	0	0	1.26E+10	6.33E+11	-1.4759426	-3.3202224	1.26E+10	6.33E+11	-12.139908	-12.476346	3.935123	3.9855051	4.503438	5.2123423	4.9705257	5.4066691	5.0152464	5.4524698	-0.8169657	-0.81707257	-0.3876867	-0.36714935	0.080098078	0.069303557	1.9705637	2.090143	-1.3703277	-1.3703432	-0.26386139	-0.24521233	0.16445385	0.1510638	2.0601146	2.1883729	-0.42881867	-0.47907156	-0.21605732	-0.20004645	0.19305076	0.17579947	2.2698753	2.3837216	0	0.015019448	1.981679	1.9816669	6.3138399	6.4235063	1.7640638	1.8736858	0.98498118	1.4830941	0.98498118	1.4830941	-1.3489712	-1.6928421	0	0	4.2678924	4.2678924	3.5864575	4.040843	0	0	14	14	14	14	1	1	0	0	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.359375	5.2554688	1.8443956	2.0894046	1.0576172	1.336655	0.89337915	1.09808	2	2	2	2	0	0	0.84899998	1.184	-1.637	-2.11092	3.4696252	3.4425669	-35118.898	-38729.516	-148654.45	-177262.45	-10.21253	-17.79425	-9.7223301	-9.6228704	9.7223301	9.6228704	-0.38657999	-0.39816001	3.6122785	4.0589261	0	0.2423071	0.26342458	0.75769293	0.74091768	6	6	1	1	1	1	0	0	0.91635817	0.93862975	-0.91635817	-0.93862975	0.27227566	0.26582408	0.39925298	0.38977951	2.2085397	15.004698	21.326929	17.061544	0	0	17.238026	17.238026	12.949531	12.949531	0	0	0	0	24.509808	45.466026	36.764713	24.509808	0	0	0	0	0	13.566921	13.566921	6.6511192	6.6511192	0.75470603	0.78243309	0.60268617	0.59163827	0.14952448	0.13262282	0.24529399	0.21756692	0.39731386	0.40836176	0.095769517	0.084944107	102.04801	119.2801	81.492561	90.193871	20.21804	20.21804	33.167572	33.167572	53.723026	62.253799	12.949531	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	3.5363259	3.3851993	-32120.346	-35572.828	-144858.78	-173424.64	-14.24941	-23.6556	-9.7192402	-9.6903696	9.7192402	9.6903696	-0.3565	-0.31608999	547.414	729.42969	132.6423	191.73344	414.77173	539.27649	547.414	727.84949	187.19283	213.15866	360.22119	514.69073	0	1.5803201	135.21559	152.44768	135.21559	152.44768	3	3	0	0	2.1257684	2.3230469	1	1	0.77777779	0.1	0.78549999	1.09392	32.897186	32.897186	5.2587838	5.2587838	0	0	0	0	27.047791	30.233366	0	0	0	0	88.215919	70.572739	0	0	0	33.326015	3.49599	3.9696901	23.862217	23.862217	0	0	0	0	3.185575	6.37115	32.897186	32.897186	88.215919	70.572739	5.2587838	5.2587838	0	33.326015	2.0884802	2.343612	1.3637531	1.432463	0	0.28721869	43.09	43.09	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.2245147	6.0047355	6.3255587	135.21559	152.44768	169.14929	193.57848	122.625	140.375	143.35741	162.81767	13.566921	13.566921	17.742489	17.742489	81.251015	97.059509	12.949531	12.949531	31.30941	31.30941	5.5645456	5.8931985	0.22126512	0.22512236	3.0162053	2.9285431	2.225029	2.0772357	1.2399701	1.1664014	0.52600658	0.48307699	0.24951576	0.22631633	0.10494523	0.091122448	0.04138013	0.037723511	0.007735466	0.002318737	407.875	439.625	230.25	255.25	171.125	194	151	170.875	133.125	147	106.375	104	57.5	58.375	28.625	31.875	0.5	6.5	0.5	0.5	0.70710677	6.5192022	0.5	0.5	0.5	0.5	0.70710677	1	-2.0550275	-2.0950401	-2.0452516	-2.0781298	-2.0176575	-2.0758641	-6.5519905	-6.4584117	-6.4989204	-6.4049492	-6.3775163	-5.9722304	1.1436747	1.1572834	138.75	135.125	153	145.375	98.875	101.75	37.875	38.5	17.5	16.25	8.5	7.25	2.75	3	0.625	0.25	0.13659605	0.11340206	0.060430463	0.045354791	1.1639383	1.1332322	1.0502779	1.0308877	1.256036	1.256081	1.5209334	1.5414611	1.7284094	1.802081	1.6591485	1.5866282	0.48412427	0.74815756	0.57964581	0.46073383	0.84414506	0.91160041	2.2119999	2.3083344	3.129159	3.3034763	3.9019454	4.1188235	4.3117752	4.6437812	4.9433846	5.2100401	5.2311964	5.532908	5.2143526	5.4720721	1.2410296	1.2791324	260.56995	286.81549	323.375	366.875	663.625	691.75	360.875	368.375	163.875	167.5	56.25	57.375	23.375	22	9.125	7.75	2.75	3	0.625	0.25	524.875	556.625	207.875	223	65	65.75	18.375	18.875	5.875	5.75	0.625	0.5	0	0	121.139	135.166	88	117	9	11	40	46
Benzamide	4-methylbenzamide	Yes	OP	O=C(N)c1ccccc1	O=C(N)c1ccc(C)cc1	3.5828784	3.805017	-35048.418	-38643.016	-149249.41	-177404.09	-15.60645	-23.245331	-9.9405003	-9.65347	9.9405003	9.65347	-0.2142	-0.21768001	18.889551	21.983137	291.79977	321.11249	291.79977	321.11249	1	1	1	1	0	0	0	0	1	1	6	6	16	19	1	1	2	2	9	10	6	7	24.697031	28.181297	1.5435644	1.4832262	7	8	0	0	0	7	9	0	1	1	1	1	0	0	0	2.2906082	2.3101141	-2.1963778	-2.2873402	-0.64762491	-0.64700824	0.69884193	0.69764048	2.1785934	2.2483799	-2.4580374	-2.4589057	-0.53807992	-0.53807992	0.76804841	0.69487619	2.265321	2.3756328	-1.8703184	-1.9910978	-0.49986199	-0.47558349	0.85431087	0.85431087	2.5005538	2.5595021	7.950449	10.136863	1	1	0.11111111	0.1	6	6	16	19	1	1	9	10	2	2	1	1	0.11111111	0.1	9	12	0	0	6.6902347	7.5604777	4.8723497	5.7949996	3.8867514	4.809401	4.6902347	5.5604777	4.3045306	4.6983771	2.6534829	3.0641665	2.1606836	2.5713673	3.1498299	3.5436769	0	0	0	0	0.98788172	0.96289223	0.71616614	0.6982491	5	6	4.8845725	1.7620943	1.9415036	2.2089384	-10.977826	-15.279956	-5.9625802	-9.8216419	3.92E-14	4.26E-14	0	0	1.26E+10	3.92E+09	-1.4759426	-1.7270333	1.26E+10	3.92E+09	-12.139908	-12.511865	3.935123	3.9617312	4.503438	5.1879759	4.9705257	5.4130669	5.0152464	5.4583135	-0.8169657	-0.8170014	-0.3876867	-0.38691753	0.080098078	0.080421023	1.9705637	2.0835216	-1.3703277	-1.3703294	-0.26386139	-0.26386139	0.16445385	0.16445385	2.0601146	2.1845284	-0.42881867	-0.47882202	-0.21605732	-0.21605732	0.19305076	0.19305076	2.2698753	2.3775785	0	0.013499177	1.981679	1.9816463	6.3138399	6.4246197	1.7640638	1.8747274	0.98498118	1.4827996	0.98498118	1.4827996	-1.3489712	-1.6924021	0	0	4.2678924	4.2678924	3.5864575	4.040843	0	0	14	14	14	14	1	1	0	0	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.359375	5.2554688	1.8443956	2.0894046	1.0576172	1.336655	0.89337915	1.09808	2	2	2	2	0	0	0.84899998	1.147	-1.637	-2.11092	3.4696252	3.4966872	-35118.898	-38729.77	-148654.45	-176482.55	-10.21253	-18.04668	-9.7223301	-9.6500702	9.7223301	9.6500702	-0.38657999	-0.46908	3.6122785	4.0589261	0	0.2423071	0.17617375	0.75769293	0.82792163	6	6	1	1	1	1	0	0	0.91635817	0.93841612	-0.91635817	-0.93841612	0.27227566	0.26587591	0.39925298	0.38986835	2.2085397	15.004698	21.326929	17.061544	0	0	17.238026	17.238026	12.949531	12.949531	0	0	0	0	24.509808	43.257484	36.764713	26.718348	0	0	0	0	0	13.566921	13.566921	6.6511192	6.6511192	0.75470603	0.78243309	0.60268617	0.59163827	0.14952448	0.13262282	0.24529399	0.21756692	0.39731386	0.40836176	0.095769517	0.084944107	102.04801	119.2801	81.492561	90.193871	20.21804	20.21804	33.167572	33.167572	53.723026	62.253799	12.949531	12.949531	0.40000001	0.5	0.66666669	1	3.5363259	3.7616386	-32120.346	-35572.949	-144858.78	-172734.45	-14.24941	-23.77895	-9.7192402	-9.6449203	9.7192402	9.6449203	-0.3565	-0.34959999	547.414	773.29382	132.6423	135.95567	414.77173	638.9184	547.414	771.71356	187.19283	253.41277	360.22119	518.30072	0	1.5803201	135.21559	152.44768	135.21559	152.44768	3	3	0	0	2.1257684	2.3918753	1	1	0.77777779	0.1	0.78549999	1.09392	32.897186	32.897186	5.2587838	5.2587838	0	0	0	0	27.047791	30.233366	0	0	0	0	88.215919	70.572739	0	0	0	33.326015	3.49599	3.9696901	23.862217	23.862217	0	0	0	0	3.185575	6.37115	32.897186	32.897186	88.215919	70.572739	5.2587838	5.2587838	0	33.326015	2.0884802	2.4720409	1.3637531	1.3010706	0	0.28721645	43.09	43.09	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.3442218	6.0047355	6.3056221	135.21559	152.44768	169.14929	193.57848	122.625	140.375	143.35741	162.1768	13.566921	13.566921	17.742489	17.742489	81.251015	97.059509	12.949531	12.949531	31.30941	31.30941	5.5645456	6.2479401	0.22126512	0.23329835	3.0162053	2.9396281	2.225029	2.1289504	1.2399701	1.164983	0.52600658	0.48218927	0.24951576	0.22758242	0.10494523	0.094376348	0.04138013	0.038869463	0.007735466	0.003747573	407.875	446.5	230.25	259.75	171.125	195.75	151	173.25	133.125	152.875	106.375	114.625	57.5	67.75	28.625	36	0.5	2.0615528	0.5	0.5	0.70710677	1.5811388	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.0550275	-2.0697124	-2.0452516	-2.0691376	-2.0176575	-2.0578001	-6.5519905	-6.3207417	-6.4989204	-6.2385993	-6.3775163	-5.9944386	1.1436747	1.162964	138.75	143.25	153	150.625	98.875	99.875	37.875	36.75	17.5	16.125	8.5	8	2.75	3.25	0.625	0.25	0.13659605	0.11302682	0.060430463	0.05050505	1.1639383	1.1418591	1.0502779	1.1099908	1.256036	1.4421363	1.5209334	1.7202605	1.7284094	1.9524918	1.6591485	1.4032946	0.48412427	0.52573556	0.57964581	0.54823792	0.84414506	0.93121225	2.2119999	2.3865438	3.129159	3.502857	3.9019454	4.3332839	4.3117752	4.8114443	4.9433846	5.4735327	5.2311964	5.5899043	5.2143526	5.3257923	1.2410296	1.26926	260.56995	286.58432	323.375	363.75	663.625	701.375	360.875	377.625	163.875	166.125	56.25	56.375	23.375	22.125	9.125	8.75	2.75	3.25	0.625	0.25	524.875	558.125	207.875	227	65	66.25	18.375	19.625	5.875	6	0.625	0.75	0	0	121.139	135.166	88	120	9	11	40	46
Oxalic acid	2-nitrobenzoic acid	No	OP	O=C(O)C(=O)O	O=[N+]([O-])c1c(C(=O)O)cccc1	0.014	6.3540125	-36112.129	-56506.293	-104429.52	-253935.31	-172.35793	-56.293678	-11.96173	-10.89665	11.96173	10.89665	-0.66562003	-1.31308	8.0615864	19.961966	217.35225	315.18402	217.35225	315.18402	0	1	0	1	2	0	2	0	4	2	0	6	8	17	4	2	8	4	6	12	0	7	12	30.225744	1.5	1.7779849	2	7	0	0	0	2	5	0	0	1	4	4	0	0	0	3.1623106	2.5854459	-1.8785249	-2.1301708	-0.58676916	-0.58933073	0.57905567	0.65857124	2.0981886	2.2703171	-2.1905646	-2.1223109	-0.58810651	-0.50704771	0.52698046	0.7210108	1.7372078	2.3255181	-1.6478395	-1.8805166	-0.39689478	-0.43030608	0.69501513	0.7895571	2.2939186	2.5042048	4.1024141	7.6800351	1	2	0.2	0.16666667	0	6	7	17	2	2	5	12	1	1	1	2	0.2	0.16666667	5	9	0	0	5.1547008	9.1378279	2.7109237	5.9285731	1	3.809401	1.1547005	4.5604777	2.6427345	5.6258979	1.1054618	3.0938363	0.25	2.0773504	0.33333334	2.9831634	0	0	0	0	1.4319522	1.2310865	1.095884	0.89415747	3	5	48.134575	20.702192	3.596736	7.2294078	28.837526	-14.847375	30.595978	-1.4736782	1.37E-14	0.000189208	0	0	3.92E+08	1.69E+12	-6.9710064	-4.4527168	3.92E+08	1.69E+12	-16.842133	-14.593345	0.49355736	3.2006845	19.25811	18.743385	13.448302	11.745589	1.758453	13.373696	-0.68066704	-0.72897232	-0.48390445	-0.46389544	0.18590929	0.12072768	1.4889741	2.0788631	-0.94746238	-0.85474324	-0.50469357	-0.31031492	0.11814377	0.18724751	1.2112271	2.1476982	-0.40388164	-0.49113667	-0.25507605	-0.21994182	0.25944003	0.23353656	1.6775291	2.3203974	0	0.030673778	3.8660414	5.0317793	6.870471	5.4978933	0	2.5286608	-1.4084355	1.2734691	-0.50860763	1.5423065	0.053779669	-2.0915129	0	0	2.1054642	5.4038501	1.7420304	4.1094437	-1.9974039	-0.99922603	1.1712672	3.8890491	14	14	1.0182132	1.0063382	11.550633	4.2709265	6	10.083333	2.2222223	4.296875	3	2.4930749	4.1817598	6.7430162	1.4128889	2.7548637	1.734	1.5457405	0.98472703	1.5480075	4	5	2	1	0	0	-0.69999999	1.516	0.41778001	-2.14451	1.8320227	5.8332024	-36290.059	-56673.402	-104409.39	-252318.98	-178.13696	-48.662449	-11.82475	-10.63893	11.82475	10.63893	0.23429	-1.2446899	1.5560148	3.9593544	1	0.37059885	0.50363976	0.62940115	0.56691289	0	6	0	1	1	2	0	0	1.1538359	1.2613411	-1.1538359	-1.2613411	0.30870616	0.23611037	0.28033796	0.25950474	0	12.254904	0	21.089579	0	2.2085397	0	0	20.648346	10.324173	0	21.408051	29.416998	0	0	12.254904	0	24.509808	0	0	0	0	0	27.133842	47.497971	15.535081	7.7675405	0	0.4539279	0.46012035	0.57766032	0.46012035	0.34689355	1	0.54607213	0.53987968	0.42233968	0.53987968	0.19917855	0	72.317734	42.668922	92.03022	42.668922	55.265511	92.734268	86.997734	50.065342	67.285248	50.065342	31.732224	0.33333334	0.40000001	0.5	0.66666669	1.7401937	6.0714993	-33283.352	-51663.715	-101230.71	-246172.5	-176.51064	-68.8899	-11.69579	-10.9046	11.69579	10.9046	0.21510001	-1.28169	220.18225	852.42932	81.599297	414.6886	138.58296	466.78662	220.18225	823.38336	137.49469	384.44003	82.687569	436.20477	0	31.784515	92.734268	159.31546	92.734268	159.31546	2	3	0	1	1.5638241	2.2584734	0	1	0	0	-0.84439999	1.293	0	0	15.490929	14.83108	47.724434	0	50.770454	76.320236	0	27.047791	0	0	0	0	0	70.572739	0	0	0	2.7567475	1.52716	4.0055699	47.724434	30.947832	0	0	50.770454	76.320236	0	3.185575	0	2.7567475	0	70.572739	15.490929	7.7454643	0	0	1.6315342	1.9347379	0.82172543	1.6330873	0	0.33884865	74.599998	83.120003	0.85240519	0.65002245	3.321928	4.5849624	1.5655962	2.2819316	4.7883415	6.8899331	92.734268	159.31546	82.156509	186.90221	62.875	135.75	90.20652	162.56578	0	0	0	0	0	76.170105	29.416998	48.639549	54.267685	27.133842	0.049230091	4.733634	0.036724582	0.14361867	3.4457548	2.9683447	3.0930762	2.4274874	2.2216396	1.6398383	1.3964902	0.84196991	0.81676239	0.32915705	0.45660728	0.073528334	0.19854119	0.003252617	0.11019545	0	169	418.5	88.75	226.25	61.25	163.375	51.375	132.375	42.5	111.625	35	85.75	22.75	47.625	10.5	24.125	1.8027756	7.0887237	2.236068	6.8738637	0.5	0.70710677	0.5	0.5	0.5	0.70710677	1	0.5	-1.8139133	-2.2728889	-1.8040041	-2.2499936	-1.7981727	-2.2314031	-8.6692038	-5.4909844	-8.590024	-5.2129159	-8.277813	-4.9392242	1.1391755	1.1661441	244.125	191.625	315.25	283	238.375	231.875	115.375	91.5	57.5	28.25	29.625	7	13	0.25	6	0	0.9653061	0.17750573	0.57664233	0.052880075	0.046273652	1.4815019	0.021907961	1.5059248	0.070161156	1.6592076	0.15811095	2.1005094	0.20075423	2.3891401	0.077731222	2.4459577	0.18263082	1.637305	0.29335725	0.90588033	0.013258922	0.45692596	0.014451661	1.4336166	0.00421687	2.0111544	0.009519744	2.5311062	0.030032147	3.0805688	0.12230505	4.1225567	0.10340643	4.9418616	0.11459297	0	1.0683491	1.2744392	190.83182	291.3046	203.875	371.25	604	769.375	430.125	482.625	266.875	260	123.375	95.375	59.125	29	29.625	7	13	0.25	6	0	359.875	577.75	114.875	199.625	28.5	28.125	8	3.875	1.625	0.75	0	0	0	0	90.033997	167.12	29	188	4	16	22	56
Oxalic acid	3-nitrobenzoic acid	No	OP	O=C(O)C(=O)O	O=[N+]([O-])c1cc(C(=O)O)ccc1	0.014	3.3179007	-36112.129	-56512.535	-104429.52	-246337.03	-172.35793	-62.5326	-11.96173	-10.97054	11.96173	10.97054	-0.66562003	-1.46244	8.0615864	19.961966	217.35225	319.88965	217.35225	319.88965	0	1	0	1	2	0	2	0	4	2	0	6	8	17	4	2	8	4	6	12	0	7	12	30.225744	1.5	1.7779849	2	7	0	0	0	2	5	0	0	1	4	4	0	0	0	3.1623106	2.4419808	-1.8785249	-2.1325345	-0.58676916	-0.60297489	0.57905567	0.66774911	2.0981886	2.246711	-2.1905646	-2.1157587	-0.58810651	-0.52026588	0.52698046	0.73094034	1.7372078	2.3240469	-1.6478395	-1.8773893	-0.39689478	-0.44095275	0.69501513	0.80073094	2.2939186	2.4975996	4.1024141	7.6800351	1	2	0.2	0.16666667	0	6	7	17	2	2	5	12	1	1	1	2	0.2	0.16666667	5	9	0	0	5.1547008	9.1378279	2.7109237	5.9285731	1	3.809401	1.1547005	4.5604777	2.6427345	5.6090608	1.1054618	3.0878534	0.25	2.0713673	0.33333334	2.9663265	0	0	0	0	1.4319522	1.2276951	1.095884	0.89415747	3	6	48.134575	30.820707	3.596736	7.124001	28.837526	2.9053838	30.595978	12.996028	1.37E-14	-1.11E-14	0	0	3.92E+08	5.45E+11	-6.9710064	-3.4078498	3.92E+08	5.45E+11	-16.842133	-12.262068	0.49355736	3.0656977	19.25811	13.737476	13.448302	7.6349802	1.758453	10.090644	-0.68066704	-0.71262687	-0.48390445	-0.46935239	0.18590929	0.14153688	1.4889741	2.0649443	-0.94746238	-0.85437024	-0.50469357	-0.35036027	0.11814377	0.19577299	1.2112271	2.1428103	-0.40388164	-0.49121353	-0.25507605	-0.22698547	0.25944003	0.23925696	1.6775291	2.3130014	0	0	3.8660414	5.1219287	6.870471	5.8744531	0	2.9842839	-1.4084355	1.1375784	-0.50860763	1.4041466	0.053779669	-2.000941	0	0	2.1054642	5.3978744	1.7420304	4.1086416	-1.9974039	-0.99786597	1.1712672	4.3301258	14	14	1.0182132	1.0153724	11.550633	3.6662633	6	10.083333	2.2222223	4.296875	3	2.7777777	4.1817598	6.7430162	1.4128889	2.7548637	1.734	1.7222602	0.98472703	1.5480075	4	5	2	1	0	0	-0.69999999	1.5549999	0.41778001	-2.14451	1.8320227	4.4463406	-36290.059	-56674.18	-104409.39	-244828.23	-178.13696	-49.441441	-11.82475	-10.68432	11.82475	10.68432	0.23429	-1.50894	1.5560148	3.955616	1	0.37059885	0.24543263	0.62940115	0.75456738	0	6	0	1	1	2	0	0	1.1538359	1.2066463	-1.1538359	-1.2066463	0.30870616	0.2415372	0.28033796	0.27140298	0	24.509808	0	23.298119	0	0	0	0	20.648346	10.324173	0	21.408051	29.416998	0	0	12.254904	0	12.254904	0	0	0	0	0	27.133842	47.497971	15.535081	7.7675405	0	0.4539279	0.46012035	0.50073808	0.46012035	0.34689355	1	0.54607213	0.53987968	0.49926195	0.53987968	0.19917855	0	72.317734	42.668922	79.775314	42.668922	55.265511	92.734268	86.997734	50.065342	79.540146	50.065342	31.732224	0.33333334	0.5	0.5	1	1.7401937	3.3706806	-33283.352	-51668.234	-101230.71	-239102.72	-176.51064	-73.060822	-11.69579	-10.94373	11.69579	10.94373	0.21510001	-1.4852	220.18225	1093.5754	81.599297	268.39908	138.58296	825.17633	220.18225	1093.5754	137.49469	271.76022	82.687569	821.81525	0	0	92.734268	159.31546	92.734268	159.31546	2	3	0	1	1.5638241	2.5580566	0	1	0	0.75	-0.84439999	1.293	0	0	15.490929	14.83108	47.724434	0	50.770454	76.320236	0	27.047791	0	0	0	0	0	70.572739	0	0	0	2.7567475	1.52716	4.0055699	47.724434	30.947832	0	0	50.770454	76.320236	0	3.185575	0	2.7567475	0	70.572739	15.490929	7.7454643	0	0	1.6315342	2.1152375	0.82172543	1.5793339	0	0	74.599998	83.120003	0.85240519	0.65002245	3.321928	4.5849624	1.5655962	2.4735358	4.7883415	6.8644905	92.734268	159.31546	82.156509	186.90221	62.875	136.125	90.20652	163.06297	0	0	0	0	0	76.170105	29.416998	48.639549	54.267685	27.133842	0.049230091	3.2753377	0.036724582	0.15226351	3.4457548	3.0238528	3.0930762	2.639766	2.2216396	1.9439275	1.3964902	0.7341072	0.81676239	0.31604984	0.45660728	0.10906146	0.19854119	0.020932784	0.11019545	0	169	460.25	88.75	262.625	61.25	185	51.375	146.25	42.5	118.5	35	93.625	22.75	66.875	10.5	44.75	1.8027756	0.5	2.236068	0.70710677	0.5	0.5	0.5	0.5	0.5	1	1	0.5	-1.8139133	-2.3460646	-1.8040041	-2.3408315	-1.7981727	-2.3273988	-8.6692038	-5.8162389	-8.590024	-5.7057824	-8.277813	-5.6180167	1.1391755	1.1805353	244.125	219	315.25	314.375	238.375	246.375	115.375	82.875	57.5	28.75	29.625	10	13	1.875	6	0	0.9653061	0.15945946	0.57664233	0.068376072	0.046273652	0.70992792	0.021907961	0.65453178	0.070161156	0.68254882	0.15811095	0.78135705	0.20075423	0.88077247	0.077731222	0.78107303	0.18263082	0.51429343	0.29335725	0.61047041	0.013258922	0.27809304	0.014451661	0.56661576	0.00421687	0.93701535	0.009519744	1.9095407	0.030032147	2.6019382	0.12230505	3.4157531	0.10340643	3.7768512	0.11459297	0	1.0683491	1.2615823	190.83182	296.15588	203.875	373.625	604	822.75	430.125	529.125	266.875	276.5	123.375	86.75	59.125	29.5	29.625	10	13	1.875	6	0	359.875	603.75	114.875	214.75	28.5	30.125	8	3.875	1.625	0.75	0	0	0	0	90.033997	167.12	29	197	4	15	22	56
Oxalic acid	4-nitrobenzoic acid	No	OP	O=C(O)C(=O)O	O=[N+]([O-])c1ccc(C(=O)O)cc1	0.014	3.4239056	-36112.129	-56511.996	-104429.52	-244269.45	-172.35793	-61.994289	-11.96173	-10.89753	11.96173	10.89753	-0.66562003	-1.73095	8.0615864	19.961966	217.35225	321.18588	217.35225	321.18588	0	1	0	1	2	0	2	0	4	2	0	6	8	17	4	2	8	4	6	12	0	7	12	30.225744	1.5	1.7779849	2	7	0	0	0	2	5	0	0	1	4	4	0	0	0	3.1623106	2.3313606	-1.8785249	-2.1332881	-0.58676916	-0.61680239	0.57905567	0.68517178	2.0981886	2.2399044	-2.1905646	-2.1139612	-0.58810651	-0.52472401	0.52698046	0.75765908	1.7372078	2.3236077	-1.6478395	-1.8764277	-0.39689478	-0.4641057	0.69501513	0.82216877	2.2939186	2.4956498	4.1024141	7.6800351	1	2	0.2	0.16666667	0	6	7	17	2	2	5	12	1	1	1	2	0.2	0.16666667	5	9	0	0	5.1547008	9.1378279	2.7109237	5.9285731	1	3.809401	1.1547005	4.5604777	2.6427345	5.6090608	1.1054618	3.0878534	0.25	2.0713673	0.33333334	2.9663265	0	0	0	0	1.4319522	1.2154181	1.095884	0.89415747	3	7	48.134575	36.625065	3.596736	7.1043973	28.837526	9.0390482	30.595978	19.180468	1.37E-14	-2.77E-14	0	0	3.92E+08	1.97E+12	-6.9710064	-4.0104113	3.92E+08	1.97E+12	-16.842133	-12.274323	0.49355736	3.1228781	19.25811	13.744118	13.448302	7.2173209	1.758453	10.14142	-0.68066704	-0.69639415	-0.48390445	-0.46420157	0.18590929	0.13456658	1.4889741	2.0592437	-0.94746238	-0.85413015	-0.50469357	-0.32735738	0.11814377	0.19468829	1.2112271	2.1402073	-0.40388164	-0.49112451	-0.25507605	-0.23003867	0.25944003	0.24034032	1.6775291	2.3093266	0	0	3.8660414	5.1395617	6.870471	5.9470911	0	3.0759397	-1.4084355	1.1095557	-0.50860763	1.3800148	0.053779669	-1.9843236	0	0	2.1054642	5.401701	1.7420304	4.1091552	-1.9974039	-0.99738365	1.1712672	4.4188299	14	14	1.0182132	1.0183356	11.550633	3.5447857	6	10.083333	2.2222223	4.296875	3	2.7777777	4.1817598	6.7430162	1.4128889	2.7548637	1.734	1.7222602	0.98472703	1.5480075	4	5	2	1	0	0	-0.69999999	1.518	0.41778001	-2.14451	1.8320227	3.910464	-36290.059	-56675.496	-104409.39	-242876.14	-178.13696	-50.748821	-11.82475	-10.61972	11.82475	10.61972	0.23429	-1.43768	1.5560148	3.955616	1	0.37059885	0.13843702	0.62940115	0.86156297	0	6	0	1	1	2	0	0	1.1538359	1.1885309	-1.1538359	-1.1885309	0.30870616	0.24504295	0.28033796	0.27554139	0	26.718348	0	21.089579	0	0	0	0	20.648346	10.324173	0	21.408051	29.416998	0	0	24.509808	0	0	0	0	0	0	0	27.133842	47.497971	15.535081	7.7675405	0	0.4539279	0.46012035	0.50073808	0.46012035	0.34689355	1	0.54607213	0.53987968	0.49926195	0.53987968	0.19917855	0	72.317734	42.668922	79.775314	42.668922	55.265511	92.734268	86.997734	50.065342	79.540146	50.065342	31.732224	0.33333334	0.42857143	0.5	0.75	1.7401937	3.7504435	-33283.352	-51667.707	-101230.71	-236947.09	-176.51064	-72.882149	-11.69579	-10.89008	11.69579	10.89008	0.21510001	-1.69427	220.18225	1226.1533	81.599297	169.74501	138.58296	1056.4083	220.18225	1226.1533	137.49469	351.8157	82.687569	874.33759	0	0	92.734268	159.31546	92.734268	159.31546	2	4	0	0	1.5638241	2.708683	0	1	0	0	-0.84439999	1.293	0	0	15.490929	14.83108	47.724434	0	50.770454	76.320236	0	27.047791	0	0	0	0	0	70.572739	0	0	0	2.7567475	1.52716	4.0055699	47.724434	30.947832	0	0	50.770454	76.320236	0	3.185575	0	2.7567475	0	70.572739	15.490929	7.7454643	0	0	1.6315342	2.3501408	0.82172543	1.33769	0	0	74.599998	83.120003	0.85240519	0.65002245	3.321928	4.5849624	1.5655962	2.6133058	4.7883415	6.8320513	92.734268	159.31546	82.156509	186.90221	62.875	137.5	90.20652	162.22215	0	0	0	0	0	76.170105	29.416998	48.639549	54.267685	27.133842	0.049230091	2.8021433	0.036724582	0.17614825	3.4457548	3.0802639	3.0930762	2.7987235	2.2216396	2.2440007	1.3964902	0.69288176	0.81676239	0.25789443	0.45660728	0.047577064	0.19854119	0.005552572	0.11019545	0	169	448.5	88.75	259.125	61.25	182.75	51.375	138	42.5	103.375	35	81.375	22.75	62.375	10.5	46.625	1.8027756	0.5	2.236068	0.5	0.5	1	0.5	1	0.5	1.118034	1	0.5	-1.8139133	-2.3162749	-1.8040041	-2.3135495	-1.7981727	-2.3052547	-8.6692038	-5.3163619	-8.590024	-5.2465367	-8.277813	-5.1376472	1.1391755	1.1819232	244.125	232.875	315.25	346.875	238.375	270.875	115.375	72.125	57.5	22.5	29.625	3.375	13	0.625	6	0	0.9653061	0.12859097	0.57664233	0.025362318	0.046273652	0.52892375	0.021907961	0.50073993	0.070161156	0.42470616	0.15811095	0.30174422	0.20075423	0.28244919	0.077731222	0.24912761	0.18263082	0.41721895	0.29335725	0.64258498	0.013258922	0.1815457	0.014451661	0.15522556	0.00421687	0.24244481	0.009519744	1.3889649	0.030032147	2.397295	0.12230505	4.231811	0.10340643	6.3769078	0.11459297	0	1.0683491	1.2547381	190.83182	293.98566	203.875	368.875	604	843.625	430.125	569.875	266.875	295.5	123.375	76	59.125	23.5	29.625	3.5	13	0.625	6	0	359.875	610.75	114.875	223	28.5	24.625	8	3.875	1.625	1	0	0.125	0	0	90.033997	167.12	29	206	4	15	22	56
Oxalic acid	2-hydroxybenzoic acid	No	OP	O=C(O)C(=O)O	O=C(O)c1c(O)cccc1	0.014	2.2092648	-36112.129	-44749.195	-104429.52	-188477.86	-172.35793	-113.93039	-11.96173	-9.4849396	11.96173	9.4849396	-0.66562003	-0.57546002	8.0615864	18.726757	217.35225	297.78552	217.35225	297.78552	0	1	0	1	2	0	2	0	4	3	0	6	8	16	4	3	8	6	6	10	0	6	12	24.083853	1.5	1.5052408	2	7	0	0	0	2	6	0	0	0	4	3	0	0	0	3.1623106	2.4522195	-1.8785249	-2.1709793	-0.58676916	-0.62934113	0.57905567	0.68945879	2.0981886	2.1936312	-2.1905646	-2.1012006	-0.58810651	-0.55085629	0.52698046	0.7430222	1.7372078	2.3323722	-1.6478395	-1.8643987	-0.39689478	-0.4516463	0.69501513	0.82462782	2.2939186	2.4917603	4.1024141	7.517242	1	1	0.2	0.1	0	6	7	16	2	1	5	10	1	1	1	1	0.2	0.1	5	9	0	0	5.1547008	7.5604777	2.7109237	5.1120768	1	3.809401	1.1547005	4.5604777	2.6427345	4.7152143	1.1054618	2.728688	0.25	2.0773504	0.33333334	2.9831634	0	0	0	0	1.4319522	1.1161374	1.095884	0.80527097	3	5	48.134575	9.8512259	3.596736	5.6355033	28.837526	-14.146286	30.595978	-8.6827421	1.37E-14	9.16E-07	0	0	3.92E+08	2.94E+10	-6.9710064	-2.8619123	3.92E+08	2.94E+10	-16.842133	-11.879991	0.49355736	3.4456532	19.25811	17.286829	13.448302	9.4528112	1.758453	5.4635439	-0.68066704	-0.75821775	-0.48390445	-0.48944166	0.18590929	0.15040919	1.4889741	1.9886007	-0.94746238	-0.85426527	-0.50469357	-0.35058248	0.11814377	0.1821873	1.2112271	2.1185956	-0.40388164	-0.42783704	-0.25507605	-0.23844305	0.25944003	0.25775439	1.6775291	2.2727766	0	0.017509794	3.8660414	3.0430934	6.870471	6.6146646	0	1.6588919	-1.4084355	0.64015943	-0.50860763	0.90837193	0.053779669	-1.2585945	0	0	2.1054642	4.4170513	1.7420304	3.6347482	-1.9974039	-1.0069259	1.1712672	4.9767804	14	14	1.0182132	1.1925596	11.550633	2.792654	6	8.1000004	2.2222223	3.4082839	3	1.9911112	4.1817598	5.5951948	1.4128889	2.2441437	1.734	1.2599444	0.98472703	1.2556422	4	3	2	2	0	0	-0.69999999	1.273	0.41778001	-0.99233001	1.8320227	1.5429585	-36290.059	-44891.316	-104409.39	-187387.88	-178.13696	-114.00329	-11.82475	-9.2571297	11.82475	9.2571297	0.23429	-0.34658	1.5560148	3.5745182	0	0.37059885	0.34659702	0.62940115	0.69053531	0	6	0	1	1	1	0	0	1.1538359	1.1435173	-1.1538359	-1.1435173	0.30870616	0.25686762	0.28033796	0.31399009	0	0	0	27.728603	0	0	0	0	20.648346	20.648346	0	14.708499	29.416998	0	0	24.509808	0	24.509808	0	0	0	0	0	27.133842	13.566921	15.535081	15.535081	0	0.54351544	0.46012035	0.55324155	0.46012035	0.20609452	1	0.45648456	0.53987968	0.44675845	0.53987968	0.25039005	0	76.748222	42.668922	78.12162	42.668922	29.102001	92.734268	64.458847	50.065342	63.085449	50.065342	35.356846	0.33333334	0.40000001	0.5	0.66666669	1.7401937	2.0402913	-33283.352	-41581.129	-101230.71	-184630.39	-176.51064	-112.35474	-11.69579	-9.3831501	11.69579	9.3831501	0.21510001	-0.57612002	220.18225	630.51788	81.599297	214.55222	138.58296	427.45859	220.18225	619.02496	137.49469	249.78767	82.687569	367.12866	0	13.601581	92.734268	141.20706	92.734268	141.20706	2	3	0	0	1.5638241	2.1365707	0	1	0	0.69999999	-0.84439999	1.0904	0	25.385227	15.490929	7.7454643	47.724434	0	50.770454	25.385227	0	27.047791	0	0	0	0	0	70.572739	0	0	0	5.2434282	1.52716	3.5066099	47.724434	23.862217	0	25.385227	50.770454	25.385227	0	8.4290028	0	0	0	70.572739	15.490929	7.7454643	0	0	1.6315342	1.9955703	0.82172543	1.4570894	0	0.264063	74.599998	57.529999	0.85240519	0.72192812	3.321928	4.321928	1.5655962	2.1508632	4.7883415	6.3392239	92.734268	141.20706	82.156509	171.52238	62.875	123.75	90.20652	146.84282	0	0	0	0	0	73.901039	29.416998	14.708499	54.267685	40.700764	0.049230091	4.1316624	0.036724582	0.12891091	3.4457548	3.0399685	3.0930762	2.3863378	2.2216396	1.3811328	1.3964902	0.76460892	0.81676239	0.37496516	0.45660728	0.10444269	0.19854119	0.003713427	0.11019545	0	169	369.625	88.75	202.75	61.25	151.75	51.375	131.625	42.5	114	35	93.375	22.75	50.625	10.5	21	1.8027756	0.5	2.236068	0.5	0.5	0.70710677	0.5	0.5	0.5	0.5	1	0.70710677	-1.8139133	-2.1349969	-1.8040041	-2.1030979	-1.7981727	-2.0548558	-8.6692038	-5.5056005	-8.590024	-5.1245027	-8.277813	-5.0873437	1.1391755	1.1524351	244.125	216.375	315.25	266	238.375	181.875	115.375	79.125	57.5	29	29.625	7.75	13	0.375	6	0	0.9653061	0.19686985	0.57664233	0.05887939	0.046273652	1.4700758	0.021907961	1.4189216	0.070161156	1.5765135	0.15811095	1.8721858	0.20075423	2.0826175	0.077731222	1.9935706	0.18263082	1.0258491	0.29335725	0.1923407	0.013258922	0.5624491	0.014451661	1.5517383	0.00421687	2.2290576	0.009519744	2.5174792	0.030032147	2.5570891	0.12230505	3.3663187	0.10340643	4.9499621	0.11459297	0	1.0683491	1.2391664	190.83182	265.80368	203.875	329.375	604	701.75	430.125	412.75	266.875	210.5	123.375	85.375	59.125	29.875	29.625	7.75	13	0.375	6	0	359.875	485.375	114.875	146.75	28.5	28.625	8	6.25	1.625	0.875	0	0	0	0	90.033997	138.12199	29	114	4	12	22	46
Oxalic acid	3-hydroxybenzoic acid	Yes	OP	O=C(O)C(=O)O	O=C(O)c1cc(O)ccc1	0.014	2.8390241	-36112.129	-44746.445	-104429.52	-185038.89	-172.35793	-111.17833	-11.96173	-9.5076303	11.96173	9.5076303	-0.66562003	-0.58082002	8.0615864	18.726757	217.35225	299.6662	217.35225	299.6662	0	1	0	1	2	0	2	0	4	3	0	6	8	16	4	3	8	6	6	10	0	6	12	24.083853	1.5	1.5052408	2	7	0	0	0	2	6	0	0	0	4	3	0	0	0	3.1623106	2.3725212	-1.8785249	-2.1706212	-0.58676916	-0.63017851	0.57905567	0.6902262	2.0981886	2.1850998	-2.1905646	-2.1028779	-0.58810651	-0.55156702	0.52698046	0.75999343	1.7372078	2.3307672	-1.6478395	-1.8625317	-0.39689478	-0.46554083	0.69501513	0.82842892	2.2939186	2.4875474	4.1024141	7.517242	1	1	0.2	0.1	0	6	7	16	2	1	5	10	1	1	1	1	0.2	0.1	5	9	0	0	5.1547008	7.5604777	2.7109237	5.1120768	1	3.809401	1.1547005	4.5604777	2.6427345	4.6983771	1.1054618	2.7227049	0.25	2.0713673	0.33333334	2.9663265	0	0	0	0	1.4319522	1.0994786	1.095884	0.80527097	3	5	48.134575	2.8016026	3.596736	5.4474435	28.837526	-19.48101	30.595978	-14.115073	1.37E-14	5.48E-15	0	0	3.92E+08	9.16E+09	-6.9710064	-3.4495621	3.92E+08	9.16E+09	-16.842133	-14.33236	0.49355736	3.3937416	19.25811	11.861645	13.448302	8.075491	1.758453	5.3659377	-0.68066704	-0.76410663	-0.48390445	-0.49608746	0.18590929	0.1732516	1.4889741	1.9832846	-0.94746238	-0.85417759	-0.50469357	-0.40398043	0.11814377	0.19417298	1.2112271	2.1149628	-0.40388164	-0.4296048	-0.25507605	-0.24104726	0.25944003	0.27034467	1.6775291	2.269201	0	0	3.8660414	3.1215293	6.870471	6.6013584	0	1.8601425	-1.4084355	0.6070686	-0.50860763	0.87450016	0.053779669	-1.2297851	0	0	2.1054642	4.4001555	1.7420304	3.6324797	-1.9974039	-0.99912733	1.1712672	4.6395445	14	14	1.0182132	1.0527486	11.550633	3.2449009	6	8.1000004	2.2222223	3.4082839	3	2.2857144	4.1817598	5.5951948	1.4128889	2.2441437	1.734	1.4463648	0.98472703	1.2556422	4	3	2	2	0	0	-0.69999999	1.312	0.41778001	-0.99233001	1.8320227	2.723069	-36290.059	-44890.02	-104409.39	-184430.08	-178.13696	-112.70806	-11.82475	-9.2323599	11.82475	9.2323599	0.23429	-0.60861999	1.5560148	3.5707798	0	0.37059885	0.26277322	0.62940115	0.73722678	0	6	0	1	1	1	0	0	1.1538359	1.1050156	-1.1538359	-1.1050156	0.30870616	0.26363117	0.28033796	0.32561678	0	2.2085397	0	25.520063	0	0	0	0	20.648346	20.648346	0	14.708499	29.416998	0	0	36.764713	0	12.254904	0	0	0	0	0	27.133842	13.566921	15.535081	15.535081	0	0.54351544	0.46012035	0.55324155	0.46012035	0.20609452	1	0.45648456	0.53987968	0.44675845	0.53987968	0.25039005	0	76.748222	42.668922	78.12162	42.668922	29.102001	92.734268	64.458847	50.065342	63.085449	50.065342	35.356846	0.33333334	0.40000001	0.5	0.66666669	1.7401937	2.7731206	-33283.352	-41579.406	-101230.71	-180683.84	-176.51064	-110.63077	-11.69579	-9.5241804	11.69579	9.5241804	0.21510001	-0.59915	220.18225	723.80609	81.599297	190.19685	138.58296	533.60925	220.18225	723.80609	137.49469	208.28195	82.687569	515.52417	0	0	92.734268	141.20706	92.734268	141.20706	2	3	0	0	1.5638241	2.2891786	0	1	0	0	-0.84439999	1.0904	0	25.385227	15.490929	7.7454643	47.724434	0	50.770454	25.385227	0	27.047791	0	0	0	0	0	70.572739	0	0	0	5.2434282	1.52716	3.5066099	47.724434	23.862217	0	25.385227	50.770454	25.385227	0	8.4290028	0	0	0	70.572739	15.490929	7.7454643	0	0	1.6315342	2.1080084	0.82172543	1.4566977	0	0	74.599998	57.529999	0.85240519	0.72192812	3.321928	4.321928	1.5655962	2.2245147	4.7883415	6.3255587	92.734268	141.20706	82.156509	171.52238	62.875	125.625	90.20652	149.19888	0	0	0	0	0	73.901039	29.416998	14.708499	54.267685	40.700764	0.049230091	3.5663154	0.036724582	0.13785452	3.4457548	3.062412	3.0930762	2.5383334	2.2216396	1.494061	1.3964902	0.70181119	0.81676239	0.34213299	0.45660728	0.10855518	0.19854119	0.005017896	0.11019545	0	169	377.75	88.75	215	61.25	155	51.375	130.5	42.5	110.5	35	90.875	22.75	56.125	10.5	29.125	1.8027756	0.5	2.236068	6.5	0.5	6.5192022	0.5	0.5	0.5	0.5	1	0.70710677	-1.8139133	-2.0596762	-1.8040041	-2.0423212	-1.7981727	-2.0259612	-8.6692038	-5.46488	-8.590024	-5.2530823	-8.277813	-5.2429376	1.1391755	1.1661102	244.125	213	315.25	269.25	238.375	182.5	115.375	68.875	57.5	28	29.625	7.875	13	0.5	6	0	0.9653061	0.1967742	0.57664233	0.062260535	0.046273652	1.049677	0.021907961	0.97983366	0.070161156	1.0842074	0.15811095	1.2758275	0.20075423	1.4623747	0.077731222	1.4710184	0.18263082	0.8534463	0.29335725	0.56801653	0.013258922	0.44627661	0.014451661	1.108584	0.00421687	1.7599983	0.009519744	2.2664952	0.030032147	2.4883437	0.12230505	3.1609869	0.10340643	5.3158832	0.11459297	0	1.0683491	1.2267995	190.83182	269.90964	203.875	331.125	604	721.125	430.125	435.125	266.875	210.125	123.375	76.5	59.125	30.5	29.625	8.125	13	0.5	6	0	359.875	508.125	114.875	165.875	28.5	27.625	8	7.625	1.625	2.5	0	0.25	0	0	90.033997	138.12199	29	117	4	11	22	46
Oxalic acid	4-hydroxybenzoic acid	No	OP	O=C(O)C(=O)O	O=C(O)c1ccc(O)cc1	0.014	1.9462641	-36112.129	-44748.18	-104429.52	-184306.38	-172.35793	-112.91412	-11.96173	-9.60781	11.96173	9.60781	-0.66562003	-0.48146999	8.0615864	18.726757	217.35225	301.81879	217.35225	301.81879	0	1	0	1	2	0	2	0	4	3	0	6	8	16	4	3	8	6	6	10	0	6	12	24.083853	1.5	1.5052408	2	7	0	0	0	2	6	0	0	0	4	3	0	0	0	3.1623106	2.3101141	-1.8785249	-2.1704814	-0.58676916	-0.64125836	0.57905567	0.70453465	2.0981886	2.1825616	-2.1905646	-2.103312	-0.58810651	-0.53807992	0.52698046	0.80591482	1.7372078	2.3302937	-1.6478395	-1.8619499	-0.39689478	-0.49986199	0.69501513	0.85431087	2.2939186	2.4863067	4.1024141	7.517242	1	1	0.2	0.1	0	6	7	16	2	1	5	10	1	1	1	1	0.2	0.1	5	9	0	0	5.1547008	7.5604777	2.7109237	5.1120768	1	3.809401	1.1547005	4.5604777	2.6427345	4.6983771	1.1054618	2.7227049	0.25	2.0713673	0.33333334	2.9663265	0	0	0	0	1.4319522	1.0983857	1.095884	0.80527097	3	6	48.134575	6.2560349	3.596736	5.5695858	28.837526	-16.003515	30.595978	-10.624135	1.37E-14	7.13E-14	0	0	3.92E+08	1.45E+09	-6.9710064	-2.6427453	3.92E+08	1.45E+09	-16.842133	-14.307468	0.49355736	3.3848412	19.25811	11.998507	13.448302	7.9257431	1.758453	5.3793807	-0.68066704	-0.76520085	-0.48390445	-0.49077448	0.18590929	0.15806064	1.4889741	1.9810377	-0.94746238	-0.85407144	-0.50469357	-0.3547875	0.11814377	0.16445385	1.2112271	2.1131144	-0.40388164	-0.4296844	-0.25507605	-0.23703328	0.25944003	0.25962123	1.6775291	2.2674515	0	0	3.8660414	3.1222901	6.870471	6.7117357	0	1.9519131	-1.4084355	0.58162862	-0.50860763	0.85147381	0.053779669	-1.2127537	0	0	2.1054642	4.4138756	1.7420304	3.6343219	-1.9974039	-0.99062496	1.1712672	5.2714386	14	14	1.0182132	1.1828648	11.550633	2.3891377	6	8.1000004	2.2222223	3.4082839	3	2.2857144	4.1817598	5.5951948	1.4128889	2.2441437	1.734	1.4463648	0.98472703	1.2556422	4	3	2	2	0	0	-0.69999999	1.275	0.41778001	-0.99233001	1.8320227	1.9109356	-36290.059	-44891.781	-104409.39	-183665.55	-178.13696	-114.46594	-11.82475	-9.3487902	11.82475	9.3487902	0.23429	-0.53271002	1.5560148	3.5707798	0	0.37059885	0.17094104	0.62940115	0.82905895	0	6	0	1	1	1	0	0	1.1538359	1.1020565	-1.1538359	-1.1020565	0.30870616	0.26426756	0.28033796	0.32650965	0	2.2085397	0	25.520063	0	0	0	0	20.648346	20.648346	0	14.708499	29.416998	0	0	49.019615	0	0	0	0	0	0	0	27.133842	13.566921	15.535081	15.535081	0	0.54351544	0.46012035	0.55324155	0.46012035	0.20609452	1	0.45648456	0.53987968	0.44675845	0.53987968	0.25039005	0	76.748222	42.668922	78.12162	42.668922	29.102001	92.734268	64.458847	50.065342	63.085449	50.065342	35.356846	0.33333334	0.5	0.5	1	1.7401937	1.9509354	-33283.352	-41580.711	-101230.71	-179973.73	-176.51064	-111.9367	-11.69579	-9.5935497	11.69579	9.5935497	0.21510001	-0.49816	220.18225	772.58942	81.599297	132.06725	138.58296	640.52216	220.18225	772.58942	137.49469	231.91406	82.687569	540.67535	0	0	92.734268	141.20706	92.734268	141.20706	2	3	0	0	1.5638241	2.3650644	0	1	0	0.69999999	-0.84439999	1.0904	0	25.385227	15.490929	7.7454643	47.724434	0	50.770454	25.385227	0	27.047791	0	0	0	0	0	70.572739	0	0	0	5.2434282	1.52716	3.5066099	47.724434	23.862217	0	25.385227	50.770454	25.385227	0	8.4290028	0	0	0	70.572739	15.490929	7.7454643	0	0	1.6315342	2.2261798	0.82172543	1.3198532	0	0	74.599998	57.529999	0.85240519	0.72192812	3.321928	4.321928	1.5655962	2.3442218	4.7883415	6.3056221	92.734268	141.20706	82.156509	171.52238	62.875	125.75	90.20652	149.03252	0	0	0	0	0	73.901039	29.416998	14.708499	54.267685	40.700764	0.049230091	2.4117165	0.036724582	0.15394704	3.4457548	3.1048694	3.0930762	2.7387249	2.2216396	1.6164911	1.3964902	0.68607146	0.81676239	0.28325644	0.45660728	0.068641849	0.19854119	0.004217042	0.11019545	0	169	368.75	88.75	213.5	61.25	153.625	51.375	125.25	42.5	101.625	35	81.25	22.75	55.25	10.5	31	1.8027756	0.5	2.236068	6.5	0.5	6.5192022	0.5	1.118034	0.5	1	1	0.5	-1.8139133	-2.0457997	-1.8040041	-2.0325243	-1.7981727	-2.0230308	-8.6692038	-5.2618818	-8.590024	-5.1788659	-8.277813	-5.0612154	1.1391755	1.1655921	244.125	221.625	315.25	297.75	238.375	186	115.375	62.625	57.5	23	29.625	5.125	13	0.5	6	0	0.9653061	0.15947925	0.57664233	0.041916169	0.046273652	0.52295333	0.021907961	0.56555277	0.070161156	0.60903949	0.15811095	0.61203992	0.20075423	0.68574673	0.077731222	0.67236489	0.18263082	0.55517715	0.29335725	0.67586619	0.013258922	0.17141619	0.014451661	0.43332669	0.00421687	0.93094522	0.009519744	1.3895357	0.030032147	1.8079216	0.12230505	2.7622209	0.10340643	5.6503105	0.11459297	0	1.0683491	1.2242482	190.83182	268.43005	203.875	328.625	604	732.625	430.125	462.625	266.875	214.125	123.375	70	59.125	24.5	29.625	5.25	13	0.5	6	0	359.875	511	114.875	164.875	28.5	28.125	8	7.375	1.625	1.5	0	0.125	0	0	90.033997	138.12199	29	120	4	11	22	46
Oxalic acid	2-fluorobenzoic acid	No	OP	O=C(O)C(=O)O	Fc1c(C(=O)O)cccc1	0.014	3.5717735	-36112.129	-48221.813	-104429.52	-191094.77	-172.35793	-109.65884	-11.96173	-9.9384804	11.96173	9.9384804	-0.66562003	-0.72428	8.0615864	17.814964	217.35225	292.99442	217.35225	292.99442	0	1	0	1	2	0	2	0	4	2	0	6	8	15	4	2	8	4	6	10	0	7	12	25.342234	1.5	1.6894822	2	7	0	0	1	2	5	0	0	0	4	2	0	0	0	3.1623106	2.4522195	-1.8785249	-2.1363075	-0.58676916	-0.64855653	0.57905567	0.67737442	2.0981886	2.1923816	-2.1905646	-2.115344	-0.58810651	-0.52190381	0.52698046	0.78134865	1.7372078	2.2570982	-1.6478395	-1.8477132	-0.39689478	-0.46572989	0.69501513	0.83215553	2.2939186	2.4719689	4.1024141	7.6270351	1	1	0.2	0.1	0	6	7	15	2	1	5	10	1	1	1	1	0.2	0.1	5	8	0	0	5.1547008	7.5604777	2.7109237	5.0428276	1	3.809401	1.1547005	4.5604777	2.6427345	4.7152143	1.1054618	2.6940634	0.25	2.0773504	0.33333334	2.9831634	0	0	0	0	1.4319522	1.1449479	1.095884	0.84333068	3	5	48.134575	9.7888842	3.596736	5.6225281	28.837526	-13.546141	30.595978	-5.9350109	1.37E-14	0.000302362	0	0	3.92E+08	1.16E+12	-6.9710064	-2.1986952	3.92E+08	1.16E+12	-16.842133	-9.9654894	0.49355736	3.0358975	19.25811	13.035922	13.448302	7.0651665	1.758453	7.6111298	-0.68066704	-0.73418385	-0.48390445	-0.45513391	0.18590929	0.098670796	1.4889741	1.9634243	-0.94746238	-0.85425341	-0.50469357	-0.30614787	0.11814377	0.22882183	1.2112271	2.0450544	-0.40388164	-0.40479973	-0.25507605	-0.22427261	0.25944003	0.21918669	1.6775291	2.2342744	0	4.38E-08	3.8660414	2.5859711	6.870471	4.9909692	0	2.0728431	-1.4084355	1.258094	-0.50860763	1.5438982	0.053779669	-1.7199037	0	0	2.1054642	4.3627906	1.7420304	3.4875305	-1.9974039	-0.99850035	1.1712672	4.1766448	14	14	1.0182132	1.0113137	11.550633	3.8765707	6	8.1000004	2.2222223	3.4082839	3	1.9911112	4.1817598	5.4760385	1.4128889	2.1897676	1.734	1.2263077	0.98472703	1.1991251	4	2	2	1	0	0	-0.69999999	1.734	0.41778001	-1.64926	1.8320227	3.7041655	-36290.059	-48182.938	-104409.39	-190225.47	-178.13696	-110.5838	-11.82475	-9.8157701	11.82475	9.8157701	0.23429	-0.76341999	1.5560148	3.5022712	0	0.37059885	0.35098252	0.62940115	0.64901757	0	6	0	1	1	1	0	0	1.1538359	0.98304206	-1.1538359	-0.98304206	0.30870616	0.29909348	0.28033796	0.33306968	0	0	0	19.270084	0	9.0208454	0	0	20.648346	10.324173	0	14.708499	29.416998	0	0	24.509808	0	24.509808	0	0	0	0	11.908636	27.133842	13.566921	15.535081	7.7675405	0	0.5701943	0.46012035	0.60671842	0.46012035	0.24518032	1	0.4298057	0.53987968	0.39328158	0.53987968	0.18462536	0	77.310547	42.668922	82.262711	42.668922	33.243095	92.734268	58.275768	50.065342	53.323601	50.065342	25.032671	0.33333334	0.40000001	0.5	0.66666669	1.7401937	3.5102615	-33283.352	-44598.461	-101230.71	-184929.5	-176.51064	-106.93041	-11.69579	-10.14955	11.69579	10.14955	0.21510001	-0.79751003	220.18225	639.79236	81.599297	224.55592	138.58296	415.23648	220.18225	639.79236	137.49469	248.80649	82.687569	388.52008	0	2.4658139	92.734268	135.58632	92.734268	135.58632	2	3	0	0	1.5638241	2.1368809	0	1	0	0.69999999	-0.84439999	1.5239	0	0	15.490929	7.7454643	47.724434	9.1210184	50.770454	25.385227	0	27.047791	0	0	0	0	0	70.572739	0	0	0	14.960114	1.52716	3.3359301	47.724434	23.862217	0	14.960114	50.770454	34.506245	0	3.185575	0	0	0	70.572739	15.490929	7.7454643	0	0	1.6315342	2.0368905	0.82172543	1.3882616	0	0.000426387	74.599998	37.299999	0.85240519	0.72192812	3.321928	4.321928	1.5655962	2.1508632	4.7883415	6.3392239	92.734268	135.58632	82.156509	166.14241	62.875	122.375	90.20652	145.16074	0	0	0	0	0	86.372002	29.416998	14.708499	54.267685	27.133842	0.049230091	5.1482549	0.036724582	0.18801424	3.4457548	3.005841	3.0930762	2.3081424	2.2216396	1.4474674	1.3964902	0.71343935	0.81676239	0.24446034	0.45660728	0.061988842	0.19854119	0.00883751	0.11019545	0	169	364.125	88.75	197.875	61.25	147.5	51.375	127.75	42.5	110.625	35	87.5	22.75	43.875	10.5	21.75	1.8027756	0.5	2.236068	6.5192022	0.5	6.5383482	0.5	1.118034	0.5	0.70710677	1	0.5	-1.8139133	-2.025424	-1.8040041	-2.0213542	-1.7981727	-2.0208437	-8.6692038	-5.3025527	-8.590024	-5.250453	-8.277813	-5.1961884	1.1391755	1.1511935	244.125	192.75	315.25	256.875	238.375	178.25	115.375	66	57.5	19.5	29.625	4.625	13	0.75	6	0	0.9653061	0.13559322	0.57664233	0.036203522	0.046273652	1.5293995	0.021907961	1.4493333	0.070161156	1.6374543	0.15811095	1.9597934	0.20075423	2.1422534	0.077731222	2.0369756	0.18263082	0.94104624	0.29335725	0.77318722	0.013258922	0.54732639	0.014451661	1.6216826	0.00421687	2.2356074	0.009519744	2.8066139	0.030032147	3.5671251	0.12230505	4.6777091	0.10340643	5.0500412	0.11459297	0	1.0683491	1.2318112	190.83182	261.80963	203.875	322.5	604	662.25	430.125	380.875	266.875	194.125	123.375	69.625	59.125	20	29.625	4.625	13	0.75	6	0	359.875	469.5	114.875	124	28.5	15.875	8	3.625	1.625	0.5	0	0	0	0	90.033997	140.11299	29	114	4	12	22	46
Oxalic acid	3-fluorobenzoic acid	No	OP	O=C(O)C(=O)O	Fc1cc(C(=O)O)ccc1	0.014	2.7588096	-36112.129	-48224.105	-104429.52	-187610.88	-172.35793	-111.95262	-11.96173	-9.9506302	11.96173	9.9506302	-0.66562003	-0.75435001	8.0615864	17.814964	217.35225	296.91403	217.35225	296.91403	0	1	0	1	2	0	2	0	4	2	0	6	8	15	4	2	8	4	6	10	0	7	12	25.342234	1.5	1.6894822	2	7	0	0	1	2	5	0	0	0	4	2	0	0	0	3.1623106	2.3725212	-1.8785249	-2.1381588	-0.58676916	-0.65131921	0.57905567	0.67745996	2.0981886	2.1840715	-2.1905646	-2.1111095	-0.58810651	-0.52545899	0.52698046	0.79445976	1.7372078	2.2575018	-1.6478395	-1.8475949	-0.39689478	-0.4656294	0.69501513	0.83216125	2.2939186	2.4722297	4.1024141	7.6270351	1	1	0.2	0.1	0	6	7	15	2	1	5	10	1	1	1	1	0.2	0.1	5	8	0	0	5.1547008	7.5604777	2.7109237	5.0428276	1	3.809401	1.1547005	4.5604777	2.6427345	4.6983771	1.1054618	2.6880803	0.25	2.0713673	0.33333334	2.9663265	0	0	0	0	1.4319522	1.1472917	1.095884	0.84333068	3	5	48.134575	7.71557	3.596736	5.5147858	28.837526	-14.059291	30.595978	-8.6335773	1.37E-14	0.000625788	0	0	3.92E+08	7.35E+09	-6.9710064	-2.6109505	3.92E+08	7.35E+09	-16.842133	-8.1731081	0.49355736	2.8957577	19.25811	10.782965	13.448302	7.9379778	1.758453	5.4257135	-0.68066704	-0.72163403	-0.48390445	-0.46268457	0.18590929	0.10673767	1.4889741	1.9602948	-0.94746238	-0.85412097	-0.50469357	-0.30538699	0.11814377	0.24338162	1.2112271	2.0452645	-0.40388164	-0.40541816	-0.25507605	-0.22428694	0.25944003	0.21918418	1.6775291	2.2343802	0	1.13E-07	3.8660414	2.6463332	6.870471	5.2190413	0	2.3515117	-1.4084355	1.1821883	-0.50860763	1.4543204	0.053779669	-1.6537409	0	0	2.1054642	4.3519249	1.7420304	3.4860716	-1.9974039	-0.99716264	1.1712672	4.4541459	14	14	1.0182132	1.0196649	11.550633	3.4964387	6	8.1000004	2.2222223	3.4082839	3	2.2857144	4.1817598	5.4760385	1.4128889	2.1897676	1.734	1.4077512	0.98472703	1.1991251	4	2	2	1	0	0	-0.69999999	1.773	0.41778001	-1.64926	1.8320227	2.5570166	-36290.059	-48185.258	-104409.39	-186910.69	-178.13696	-112.90647	-11.82475	-9.8275404	11.82475	9.8275404	0.23429	-0.65065002	1.5560148	3.4985328	0	0.37059885	0.25354403	0.62940115	0.74645615	0	6	0	1	1	1	0	0	1.1538359	0.93940121	-1.1538359	-0.93940121	0.30870616	0.31011641	0.28033796	0.34861428	0	2.2085397	0	17.061544	0	9.0208454	0	0	20.648346	10.324173	0	14.708499	29.416998	0	0	36.764713	0	12.254904	0	0	0	0	11.908636	27.133842	13.566921	15.535081	7.7675405	0	0.5701943	0.46012035	0.60671842	0.46012035	0.24518032	1	0.4298057	0.53987968	0.39328158	0.53987968	0.18462536	0	77.310547	42.668922	82.262711	42.668922	33.243095	92.734268	58.275768	50.065342	53.323601	50.065342	25.032671	0.33333334	0.40000001	0.5	0.66666669	1.7401937	2.734513	-33283.352	-44600.344	-101230.71	-181687.03	-176.51064	-108.81251	-11.69579	-10.16468	11.69579	10.16468	0.21510001	-0.82251	220.18225	743.23785	81.599297	188.4435	138.58296	554.79443	220.18225	743.23779	137.49469	343.15234	82.687569	398.17014	0	1.9153807	92.734268	135.58632	92.734268	135.58632	2	3	0	0	1.5638241	2.3031631	0	1	0	0	-0.84439999	1.5239	0	0	15.490929	7.7454643	47.724434	9.1210184	50.770454	25.385227	0	27.047791	0	0	0	0	0	70.572739	0	0	0	14.960114	1.52716	3.3359301	47.724434	23.862217	0	14.960114	50.770454	34.506245	0	3.185575	0	0	0	70.572739	15.490929	7.7454643	0	0	1.6315342	2.0484056	0.82172543	1.3794743	0	0.000688231	74.599998	37.299999	0.85240519	0.72192812	3.321928	4.321928	1.5655962	2.2245147	4.7883415	6.3255587	92.734268	135.58632	82.156509	166.14241	62.875	122.125	90.20652	146.39922	0	0	0	0	0	86.372002	29.416998	14.708499	54.267685	27.133842	0.049230091	4.8538713	0.036724582	0.17197098	3.4457548	3.0586987	3.0930762	2.540555	2.2216396	1.7358768	1.3964902	0.68097872	0.81676239	0.22886795	0.45660728	0.065369934	0.19854119	0.000932172	0.11019545	0	169	337.125	88.75	185	61.25	133.125	51.375	111.875	42.5	92	35	73.5	22.75	41.125	10.5	23.625	1.8027756	0.5	2.236068	6.5	0.5	6.5192022	0.5	0.5	0.5	1	1	1.118034	-1.8139133	-2.0117712	-1.8040041	-2.0055261	-1.7981727	-2.0019245	-8.6692038	-5.2233052	-8.590024	-4.9830217	-8.277813	-4.9325185	1.1391755	1.1562792	244.125	221.625	315.25	309.375	238.375	207.75	115.375	63.625	57.5	17.75	29.625	5.125	13	0.125	6	0	0.9653061	0.14178404	0.57664233	0.046927374	0.046273652	1.2022094	0.021907961	1.1247599	0.070161156	1.3050123	0.15811095	1.5460664	0.20075423	1.6596867	0.077731222	1.5717483	0.18263082	0.84843987	0.29335725	0.82332677	0.013258922	0.56060904	0.014451661	1.1239061	0.00421687	1.5259557	0.009519744	2.6362422	0.030032147	4.0091686	0.12230505	4.8239865	0.10340643	5.6107435	0.11459297	0	1.0683491	1.2286075	190.83182	263.91666	203.875	324.25	604	693	430.125	436.25	266.875	221.625	123.375	67.625	59.125	18.875	29.625	5.25	13	0.125	6	0	359.875	471.375	114.875	126.875	28.5	13.875	8	4	1.625	1.125	0	0.125	0	0	90.033997	140.11299	29	117	4	11	22	46
Oxalic acid	4-fluorobenzoic acid	No	OP	O=C(O)C(=O)O	Fc1ccc(C(=O)O)cc1	0.014	1.2798125	-36112.129	-48225.148	-104429.52	-186939	-172.35793	-112.99735	-11.96173	-10.03742	11.96173	10.03742	-0.66562003	-0.77661997	8.0615864	17.814964	217.35225	296.60992	217.35225	296.60992	0	1	0	1	2	0	2	0	4	2	0	6	8	15	4	2	8	4	6	10	0	7	12	25.342234	1.5	1.6894822	2	7	0	0	1	2	5	0	0	0	4	2	0	0	0	3.1623106	2.3101141	-1.8785249	-2.1387479	-0.58676916	-0.64731956	0.57905567	0.68122798	2.0981886	2.1815917	-2.1905646	-2.1100173	-0.58810651	-0.53844631	0.52698046	0.8084963	1.7372078	2.2576365	-1.6478395	-1.8475577	-0.39689478	-0.46555173	0.69501513	0.83218861	2.2939186	2.472306	4.1024141	7.6270351	1	1	0.2	0.1	0	6	7	15	2	1	5	10	1	1	1	1	0.2	0.1	5	8	0	0	5.1547008	7.5604777	2.7109237	5.0428276	1	3.809401	1.1547005	4.5604777	2.6427345	4.6983771	1.1054618	2.6880803	0.25	2.0713673	0.33333334	2.9663265	0	0	0	0	1.4319522	1.154381	1.095884	0.84333068	3	6	48.134575	13.501907	3.596736	5.5992026	28.837526	-8.1875992	30.595978	-2.7631946	1.37E-14	7.51E-05	0	0	3.92E+08	1.95E+10	-6.9710064	-2.413111	3.92E+08	1.95E+10	-16.842133	-8.1007566	0.49355736	2.9608829	19.25811	10.824347	13.448302	7.7049408	1.758453	5.4244051	-0.68066704	-0.70597446	-0.48390445	-0.44709918	0.18590929	0.11224816	1.4889741	1.959313	-0.94746238	-0.85415035	-0.50469357	-0.31214628	0.11814377	0.22895479	1.2112271	2.0453751	-0.40388164	-0.40573141	-0.25507605	-0.22442247	0.25944003	0.21901943	1.6775291	2.2344239	0	1.48E-08	3.8660414	2.6693251	6.870471	5.285675	0	2.4476423	-1.4084355	1.151463	-0.50860763	1.4324014	0.053779669	-1.6386769	0	0	2.1054642	4.3606024	1.7420304	3.4872365	-1.9974039	-0.9959709	1.1712672	4.6069608	14	14	1.0182132	1.0265855	11.550633	3.2873797	6	8.1000004	2.2222223	3.4082839	3	2.2857144	4.1817598	5.4760385	1.4128889	2.1897676	1.734	1.4077512	0.98472703	1.1991251	4	2	2	1	0	0	-0.69999999	1.7359999	0.41778001	-1.64926	1.8320227	1.2538329	-36290.059	-48184.191	-104409.39	-186299.98	-178.13696	-111.83905	-11.82475	-9.9239998	11.82475	9.9239998	0.23429	-0.90851998	1.5560148	3.4985328	0	0.37059885	0.16581666	0.62940115	0.83418334	0	6	0	1	1	1	0	0	1.1538359	0.93617487	-1.1538359	-0.93617487	0.30870616	0.31109351	0.28033796	0.34981659	0	2.2085397	0	17.061544	0	9.0208454	0	0	20.648346	10.324173	0	14.708499	29.416998	0	0	49.019615	0	0	0	0	0	0	11.908636	27.133842	13.566921	15.535081	7.7675405	0	0.5701943	0.46012035	0.60671842	0.46012035	0.24518032	1	0.4298057	0.53987968	0.39328158	0.53987968	0.18462536	0	77.310547	42.668922	82.262711	42.668922	33.243095	92.734268	58.275768	50.065342	53.323601	50.065342	25.032671	0.33333334	0.5	0.5	1	1.7401937	1.2300187	-33283.352	-44600.992	-101230.71	-181037.22	-176.51064	-109.4613	-11.69579	-10.21745	11.69579	10.21745	0.21510001	-0.82739002	220.18225	793.34906	81.599297	131.55049	138.58296	661.79858	220.18225	793.34906	137.49469	654.57642	82.687569	137.09248	0	1.6801511	92.734268	135.58632	92.734268	135.58632	2	3	0	0	1.5638241	2.3795397	0	1	0	0.69999999	-0.84439999	1.5239	0	0	15.490929	7.7454643	47.724434	9.1210184	50.770454	25.385227	0	27.047791	0	0	0	0	0	70.572739	0	0	0	14.960114	1.52716	3.3359301	47.724434	23.862217	0	14.960114	50.770454	34.506245	0	3.185575	0	0	0	70.572739	15.490929	7.7454643	0	0	1.6315342	2.062712	0.82172543	1.3615068	0	0.000251138	74.599998	37.299999	0.85240519	0.72192812	3.321928	4.321928	1.5655962	2.3442218	4.7883415	6.3056221	92.734268	135.58632	82.156509	166.14241	62.875	121.375	90.20652	146.41153	0	0	0	0	0	86.372002	29.416998	14.708499	54.267685	27.133842	0.049230091	4.5199099	0.036724582	0.18479002	3.4457548	3.0801761	3.0930762	2.6882861	2.2216396	1.8111663	1.3964902	0.62099952	0.81676239	0.21466331	0.45660728	0.059320621	0.19854119	0.002844139	0.11019545	0	169	333.5	88.75	187.875	61.25	133.125	51.375	108	42.5	86	35	66.25	22.75	42.375	10.5	23.875	1.8027756	0.5	2.236068	6.5	0.5	6.5192022	0.5	1.118034	0.5	0.70710677	1	0.5	-1.8139133	-2.0114191	-1.8040041	-2.0016785	-1.7981727	-1.9963641	-8.6692038	-5.1852365	-8.590024	-5.075253	-8.277813	-5.0715823	1.1391755	1.1588001	244.125	226.875	315.25	324.625	238.375	209.125	115.375	54.625	57.5	15.875	29.625	4.375	13	0.375	6	0	0.9653061	0.12769952	0.57664233	0.041666668	0.046273652	0.1317993	0.021907961	0.10576729	0.070161156	0.16802034	0.15811095	0.12198638	0.20075423	0.1343191	0.077731222	0.21387638	0.18263082	0.53024578	0.29335725	0.9152056	0.013258922	0.52898407	0.014451661	0.60130906	0.00421687	0.93889904	0.009519744	2.8003414	0.030032147	4.4373584	0.12230505	5.1800461	0.10340643	5.7185602	0.11459297	0	1.0683491	1.2230924	190.83182	263.26709	203.875	322	604	701.25	430.125	453.625	266.875	223	123.375	58.375	59.125	17	29.625	4.5	13	0.375	6	0	359.875	474.375	114.875	129	28.5	13.875	8	3.75	1.625	1.125	0	0.125	0	0	90.033997	140.11299	29	120	4	11	22	46
Oxalic acid	2-aminobenzoic acid	Yes	OP	O=C(O)C(=O)O	O=C(O)c1c(N)cccc1	0.014	1.8702676	-36112.129	-42454.48	-104429.52	-185919.45	-172.35793	-72.664513	-11.96173	-8.6809797	11.96173	8.6809797	-0.66562003	-0.24627	8.0615864	19.691551	217.35225	305.10773	217.35225	305.10773	0	1	0	1	2	0	2	0	4	2	0	6	8	17	4	3	8	5	6	10	0	6	12	28.183899	1.5	1.6578765	2	7	0	0	0	2	7	0	0	1	4	2	0	0	0	3.1623106	2.4522195	-1.8785249	-2.2257819	-0.58676916	-0.59424585	0.57905567	0.65435815	2.0981886	2.2051375	-2.1905646	-2.3451076	-0.58810651	-0.50715613	0.52698046	0.72391689	1.7372078	2.3097734	-1.6478395	-1.8886629	-0.39689478	-0.43132955	0.69501513	0.78920317	2.2939186	2.5302718	4.1024141	7.950449	1	1	0.2	0.1	0	6	7	17	2	1	5	10	1	2	1	1	0.2	0.1	5	10	0	0	5.1547008	7.5604777	2.7109237	5.2422132	1	3.809401	1.1547005	4.5604777	2.6427345	4.7152143	1.1054618	2.7937562	0.25	2.0773504	0.33333334	2.9831634	0	0	0	0	1.4319522	1.0713906	1.095884	0.77186263	3	5	48.134575	11.882461	3.596736	5.2541871	28.837526	-12.142561	30.595978	-7.1354923	1.37E-14	7.66E-05	0	0	3.92E+08	1.76E+12	-6.9710064	-1.5653607	3.92E+08	1.76E+12	-16.842133	-13.181899	0.49355736	4.1367579	19.25811	15.999376	13.448302	9.6269312	1.758453	5.0070691	-0.68066704	-0.80815661	-0.48390445	-0.44099873	0.18590929	0.11981144	1.4889741	2.0233982	-0.94746238	-1.3344121	-0.50469357	-0.31003183	0.11814377	0.18864295	1.2112271	2.1306241	-0.40388164	-0.40645686	-0.25507605	-0.22021709	0.25944003	0.22727992	1.6775291	2.3249345	0	0.018886067	3.8660414	3.1770711	6.870471	7.2799649	0	1.1760571	-1.4084355	0.36359277	-0.50860763	0.62380129	0.053779669	-1.1724628	0	0	2.1054642	4.4804263	1.7420304	3.7950916	-1.9974039	-0.98924792	1.1712672	5.0361872	14	14	1.0182132	1.061231	11.550633	2.7022099	6	8.1000004	2.2222223	3.4082839	3	1.9911112	4.1817598	5.2554688	1.4128889	2.0894046	1.734	1.1643749	0.98472703	1.09808	4	3	2	3	0	0	-0.69999999	0.90899998	0.41778001	-1.07516	1.8320227	1.8446927	-36290.059	-42564.742	-104409.39	-184861.63	-178.13696	-66.260918	-11.82475	-9.1402903	11.82475	9.1402903	0.23429	-0.21468	1.5560148	3.7460229	0	0.37059885	0.35185105	0.62940115	0.68967968	0	6	0	1	1	1	0	0	1.1538359	1.1003499	-1.1538359	-1.1003499	0.30870616	0.26604795	0.28033796	0.29758841	0	6.6995511	0	19.270084	0	17.238026	0	0	20.648346	10.324173	0	14.708499	29.416998	0	0	24.509808	0	24.509808	0	0	0	0	0	27.133842	13.566921	15.535081	14.418659	0	0.63497496	0.46012035	0.53017259	0.46012035	0.19267774	1	0.36502501	0.53987968	0.46982741	0.53987968	0.17234728	0	92.22728	42.668922	77.005196	42.668922	27.98558	92.734268	53.018253	50.065342	68.240334	50.065342	25.032671	0.33333334	0.40000001	0.5	0.66666669	1.7401937	1.567044	-33283.352	-38905.734	-101230.71	-180499.42	-176.51064	-67.67437	-11.69579	-8.8607302	11.69579	8.8607302	0.21510001	-0.31031001	220.18225	637.51495	81.599297	219.74718	138.58296	430.73666	220.18225	624.54602	137.49469	270.51535	82.687569	351.68195	0	15.31763	92.734268	145.24553	92.734268	145.24553	2	3	0	0	1.5638241	2.1560869	0	1	0	0.69999999	-0.84439999	0.96700001	0	32.897186	15.490929	7.7454643	47.724434	0	50.770454	25.385227	0	27.047791	0	0	0	0	0	70.572739	0	0	0	2.7567475	1.52716	3.7813699	47.724434	23.862217	0	0	50.770454	25.385227	0	3.185575	0	2.7567475	0	103.46992	15.490929	7.7454643	0	0	1.6315342	1.9412261	0.82172543	1.6122683	0	0.26677608	74.599998	63.32	0.85240519	0.72192812	3.321928	4.321928	1.5655962	2.1508632	4.7883415	6.3392239	92.734268	145.24553	82.156509	177.67151	62.875	128	90.20652	152.8701	0	0	0	17.742489	0	72.142067	29.416998	14.708499	54.267685	44.876331	0.049230091	4.5642428	0.036724582	0.1270265	3.4457548	3.0349832	3.0930762	2.4157138	2.2216396	1.4106352	1.3964902	0.73106235	0.81676239	0.38597935	0.45660728	0.11208623	0.19854119	0.003856244	0.11019545	0	169	381.5	88.75	213.125	61.25	156.25	51.375	133.625	42.5	114.875	35	93	22.75	49.5	10.5	21.625	1.8027756	0.5	2.236068	1.8708287	0.5	1.6583124	0.5	0.5	0.5	0.5	1	0.70710677	-1.8139133	-2.1963334	-1.8040041	-2.1713998	-1.7981727	-2.1259847	-8.6692038	-5.2711887	-8.590024	-5.0976734	-8.277813	-5.0094485	1.1391755	1.1555315	244.125	150	315.25	182.75	238.375	131.5	115.375	60.5	57.5	25.75	29.625	7.375	13	0.375	6	0	0.9653061	0.2032	0.57664233	0.061739944	0.046273652	1.4094908	0.021907961	1.2912601	0.070161156	1.4732922	0.15811095	1.7919354	0.20075423	2.0148771	0.077731222	1.9865204	0.18263082	1.0077485	0.29335725	0.26915452	0.013258922	0.61110789	0.014451661	1.5868884	0.00421687	2.2980375	0.009519744	2.7796276	0.030032147	3.0924757	0.12230505	3.7266517	0.10340643	4.9489498	0.11459297	0	1.0683491	1.2451557	190.83182	270.54849	203.875	336.875	604	713.125	430.125	425.5	266.875	210.625	123.375	82.625	59.125	31.75	29.625	8.25	13	0.375	6	0	359.875	563.125	114.875	242.75	28.5	79.125	8	22.125	1.625	6	0	0.875	0	0	90.033997	137.138	29	114	4	12	22	46
Oxalic acid	3-aminobenzoic acid	Yes	OP	O=C(O)C(=O)O	O=C(O)c1cc(N)ccc1	0.014	2.8235953	-36112.129	-42450.945	-104429.52	-182610.55	-172.35793	-69.129768	-11.96173	-8.8744297	11.96173	8.8744297	-0.66562003	-0.37266001	8.0615864	19.691551	217.35225	307.95233	217.35225	307.95233	0	1	0	1	2	0	2	0	4	2	0	6	8	17	4	3	8	5	6	10	0	6	12	28.183899	1.5	1.6578765	2	7	0	0	0	2	7	0	0	1	4	2	0	0	0	3.1623106	2.3725212	-1.8785249	-2.2243841	-0.58676916	-0.60842574	0.57905567	0.6635344	2.0981886	2.194077	-2.1905646	-2.3323245	-0.58810651	-0.52041966	0.52698046	0.7329824	1.7372078	2.3085787	-1.6478395	-1.8851075	-0.39689478	-0.44178835	0.69501513	0.80050927	2.2939186	2.5197377	4.1024141	7.950449	1	1	0.2	0.1	0	6	7	17	2	1	5	10	1	2	1	1	0.2	0.1	5	10	0	0	5.1547008	7.5604777	2.7109237	5.2422132	1	3.809401	1.1547005	4.5604777	2.6427345	4.6983771	1.1054618	2.7877734	0.25	2.0713673	0.33333334	2.9663265	0	0	0	0	1.4319522	1.0630852	1.095884	0.77186263	3	5	48.134575	-3.5188699	3.596736	5.1283588	28.837526	-25.130825	30.595978	-19.734068	1.37E-14	-1.07E-14	0	0	3.92E+08	3.93E+11	-6.9710064	-2.1319139	3.92E+08	3.93E+11	-16.842133	-13.772816	0.49355736	3.9759228	19.25811	13.154058	13.448302	7.1109176	1.758453	5.3967566	-0.68066704	-0.81248587	-0.48390445	-0.45185375	0.18590929	0.13860972	1.4889741	2.0153043	-0.94746238	-1.334286	-0.50469357	-0.35029814	0.11814377	0.19603482	1.2112271	2.1265452	-0.40388164	-0.40850979	-0.25507605	-0.2271615	0.25944003	0.23892207	1.6775291	2.3171277	0	0	3.8660414	3.269845	6.870471	6.923811	0	1.3208628	-1.4084355	0.40784252	-0.50860763	0.67444617	0.053779669	-1.1955163	0	0	2.1054642	4.4573636	1.7420304	3.7919948	-1.9974039	-0.99421871	1.1712672	4.7645416	14	14	1.0182132	1.0361959	11.550633	3.0721152	6	8.1000004	2.2222223	3.4082839	3	2.2857144	4.1817598	5.2554688	1.4128889	2.0894046	1.734	1.336655	0.98472703	1.09808	4	3	2	3	0	0	-0.69999999	0.94800001	0.41778001	-1.07516	1.8320227	1.6595087	-36290.059	-42565.363	-104409.39	-181809.77	-178.13696	-66.88147	-11.82475	-9.0825996	11.82475	9.0825996	0.23429	-0.25091001	1.5560148	3.7422845	0	0.37059885	0.25764006	0.62940115	0.74235994	0	6	0	1	1	1	0	0	1.1538359	1.0728149	-1.1538359	-1.0728149	0.30870616	0.27151474	0.28033796	0.30526143	0	8.9080906	0	17.061544	0	17.238026	0	0	20.648346	10.324173	0	14.708499	29.416998	0	0	36.764713	0	12.254904	0	0	0	0	0	27.133842	13.566921	15.535081	14.418659	0	0.63497496	0.46012035	0.53017259	0.46012035	0.19267774	1	0.36502501	0.53987968	0.46982741	0.53987968	0.17234728	0	92.22728	42.668922	77.005196	42.668922	27.98558	92.734268	53.018253	50.065342	68.240334	50.065342	25.032671	0.33333334	0.40000001	0.5	0.66666669	1.7401937	2.4577556	-33283.352	-38906.242	-101230.71	-177505.06	-176.51064	-68.182098	-11.69579	-8.90376	11.69579	8.90376	0.21510001	-0.47222999	220.18225	726.69794	81.599297	187.2265	138.58296	539.47144	220.18225	726.69794	137.49469	211.38631	82.687569	515.31165	0	0	92.734268	145.24553	92.734268	145.24553	2	3	0	0	1.5638241	2.3019617	0	1	0	0	-0.84439999	0.96700001	0	32.897186	15.490929	7.7454643	47.724434	0	50.770454	25.385227	0	27.047791	0	0	0	0	0	70.572739	0	0	0	2.7567475	1.52716	3.7813699	47.724434	23.862217	0	0	50.770454	25.385227	0	3.185575	0	2.7567475	0	103.46992	15.490929	7.7454643	0	0	1.6315342	2.1958089	0.82172543	1.4683417	0	0	74.599998	63.32	0.85240519	0.72192812	3.321928	4.321928	1.5655962	2.2245147	4.7883415	6.3255587	92.734268	145.24553	82.156509	177.67151	62.875	129	90.20652	156.02254	0	0	0	17.742489	0	72.142067	29.416998	14.708499	54.267685	44.876331	0.049230091	3.5392623	0.036724582	0.1304931	3.4457548	3.0948782	3.0930762	2.6385663	2.2216396	1.6105855	1.3964902	0.72747195	0.81676239	0.33414441	0.45660728	0.088530593	0.19854119	0.007518175	0.11019545	0	169	387.375	88.75	222	61.25	156.75	51.375	130.75	42.5	111.5	35	90.375	22.75	60.875	10.5	34.5	1.8027756	0.5	2.236068	6.5	0.5	6.5192022	0.5	1.118034	0.5	0.5	1	1.2247449	-1.8139133	-2.1110818	-1.8040041	-2.084789	-1.7981727	-2.0673547	-8.6692038	-5.3455315	-8.590024	-5.1439247	-8.277813	-5.1188793	1.1391755	1.1644319	244.125	161.375	315.25	195.375	238.375	140.375	115.375	53	57.5	20.375	29.625	6	13	0.625	6	0	0.9653061	0.18181819	0.57664233	0.052581262	0.046273652	1.0307541	0.021907961	0.97279978	0.070161156	1.031307	0.15811095	1.2106674	0.20075423	1.3224846	0.077731222	1.2855564	0.18263082	0.8422876	0.29335725	0.79268152	0.013258922	0.50145614	0.014451661	1.0152763	0.00421687	1.606954	0.009519744	2.1374953	0.030032147	2.5181036	0.12230505	3.5447412	0.10340643	5.3354154	0.11459297	0	1.0683491	1.2380788	190.83182	273.71036	203.875	338.875	604	758.625	430.125	464.875	266.875	224.125	123.375	79.875	59.125	28.5	29.625	6.875	13	0.625	6	0	359.875	597.25	114.875	269.5	28.5	83.75	8	26.875	1.625	8.125	0	0.875	0	0	90.033997	137.138	29	117	4	11	22	46
Oxalic acid	4-aminobenzoic acid	Yes	OP	O=C(O)C(=O)O	O=C(O)c1ccc(N)cc1	0.014	4.0504847	-36112.129	-42452.867	-104429.52	-181920.14	-172.35793	-70.638008	-11.96173	-8.9059801	11.96173	8.9059801	-0.66562003	-0.25279999	8.0615864	19.691551	217.35225	308.88821	217.35225	308.88821	0	1	0	1	2	0	2	0	4	2	0	6	8	17	4	3	8	5	6	10	0	6	12	28.183899	1.5	1.6578765	2	7	0	0	0	2	7	0	0	1	4	2	0	0	0	3.1623106	2.3101141	-1.8785249	-2.223964	-0.58676916	-0.62573951	0.57905567	0.67825997	2.0981886	2.1908302	-2.1905646	-2.3297117	-0.58810651	-0.52494848	0.52698046	0.75860375	1.7372078	2.308213	-1.6478395	-1.8840221	-0.39689478	-0.46451047	0.69501513	0.82201415	2.2939186	2.5166364	4.1024141	7.950449	1	1	0.2	0.1	0	6	7	17	2	1	5	10	1	2	1	1	0.2	0.1	5	10	0	0	5.1547008	7.5604777	2.7109237	5.2422132	1	3.809401	1.1547005	4.5604777	2.6427345	4.6983771	1.1054618	2.7877734	0.25	2.0713673	0.33333334	2.9663265	0	0	0	0	1.4319522	1.045857	1.095884	0.77186263	3	6	48.134575	0.019747263	3.596736	5.1323423	28.837526	-21.753401	30.595978	-16.358482	1.37E-14	-1.91E-14	0	0	3.92E+08	2.09E+12	-6.9710064	-2.5087388	3.92E+08	2.09E+12	-16.842133	-13.870193	0.49355736	3.9932096	19.25811	12.997119	13.448302	7.2526774	1.758453	5.3949175	-0.68066704	-0.81289911	-0.48390445	-0.45636684	0.18590929	0.13205342	1.4889741	2.0114808	-0.94746238	-1.3342681	-0.50469357	-0.32696947	0.11814377	0.19589595	1.2112271	2.1242905	-0.40388164	-0.40779942	-0.25507605	-0.23028746	0.25944003	0.2393512	1.6775291	2.3133037	0	0	3.8660414	3.2420282	6.870471	7.2391391	0	1.4276567	-1.4084355	0.33934745	-0.50860763	0.60905409	0.053779669	-1.1538885	0	0	2.1054642	4.4764018	1.7420304	3.7945511	-1.9974039	-0.98533946	1.1712672	5.172564	14	14	1.0182132	1.0794569	11.550633	2.5173626	6	8.1000004	2.2222223	3.4082839	3	2.2857144	4.1817598	5.2554688	1.4128889	2.0894046	1.734	1.336655	0.98472703	1.09808	4	3	2	3	0	0	-0.69999999	0.91100001	0.41778001	-1.07516	1.8320227	3.0173845	-36290.059	-42564.711	-104409.39	-181238.53	-178.13696	-66.230087	-11.82475	-9.1469202	11.82475	9.1469202	0.23429	-0.47637001	1.5560148	3.7422845	1	0.37059885	0.17291833	0.62940115	0.82708168	0	6	0	1	1	1	0	0	1.1538359	1.0707543	-1.1538359	-1.0707543	0.30870616	0.27199236	0.28033796	0.30584934	0	8.9080906	0	17.061544	0	17.238026	0	0	20.648346	10.324173	0	14.708499	29.416998	0	0	49.019615	0	0	0	0	0	0	0	27.133842	13.566921	15.535081	14.418659	0	0.63497496	0.46012035	0.53017259	0.46012035	0.19267774	1	0.36502501	0.53987968	0.46982741	0.53987968	0.17234728	0	92.22728	42.668922	77.005196	42.668922	27.98558	92.734268	53.018253	50.065342	68.240334	50.065342	25.032671	0.33333334	0.5	0.5	1	1.7401937	3.2461085	-33283.352	-38907.234	-101230.71	-176835.44	-176.51064	-69.177269	-11.69579	-8.9711599	11.69579	8.9711599	0.21510001	-0.45027	220.18225	770.69543	81.599297	133.26738	138.58296	637.42804	220.18225	770.69543	137.49469	234.86349	82.687569	535.83197	0	0	92.734268	145.24553	92.734268	145.24553	2	3	0	0	1.5638241	2.3706229	0	1	0	0.69999999	-0.84439999	0.96700001	0	32.897186	15.490929	7.7454643	47.724434	0	50.770454	25.385227	0	27.047791	0	0	0	0	0	70.572739	0	0	0	2.7567475	1.52716	3.7813699	47.724434	23.862217	0	0	50.770454	25.385227	0	3.185575	0	2.7567475	0	103.46992	15.490929	7.7454643	0	0	1.6315342	2.3353014	0.82172543	1.3196912	0	0	74.599998	63.32	0.85240519	0.72192812	3.321928	4.321928	1.5655962	2.3442218	4.7883415	6.3056221	92.734268	145.24553	82.156509	177.67151	62.875	131.125	90.20652	155.002	0	0	0	17.742489	0	72.142067	29.416998	14.708499	54.267685	44.876331	0.049230091	2.3384914	0.036724582	0.150443	3.4457548	3.1309018	3.0930762	2.8100748	2.2216396	1.6948563	1.3964902	0.69907188	0.81676239	0.2994253	0.45660728	0.047826093	0.19854119	0.005983073	0.11019545	0	169	383.625	88.75	223	61.25	158.25	51.375	128.125	42.5	103.25	35	85.625	22.75	60.75	10.5	36.5	1.8027756	0.5	2.236068	6.5192022	0.5	6.5	0.5	1	0.5	1.118034	1	0.5	-1.8139133	-2.0921612	-1.8040041	-2.0799642	-1.7981727	-2.0517123	-8.6692038	-5.3155527	-8.590024	-5.2474322	-8.277813	-5.1388597	1.1391755	1.1727194	244.125	165.875	315.25	216.5	238.375	146.125	115.375	46.875	57.5	17	29.625	2.25	13	0.625	6	0	0.9653061	0.16192733	0.57664233	0.027317073	0.046273652	0.69692993	0.021907961	0.73060381	0.070161156	0.748124	0.15811095	0.79286695	0.20075423	0.80904996	0.077731222	0.83284754	0.18263082	0.77597016	0.29335725	0.7875818	0.013258922	0.17122865	0.014451661	0.14983687	0.00421687	0.59652144	0.009519744	1.2198519	0.030032147	1.5963459	0.12230505	3.8181264	0.10340643	5.6351671	0.11459297	0	1.0683491	1.2235585	190.83182	273.07642	203.875	334.125	604	771.875	430.125	490.125	266.875	226.875	123.375	73.25	59.125	25.625	29.625	3.5	13	0.625	6	0	359.875	606	114.875	273.625	28.5	80.75	8	26.375	1.625	8.625	0	1.25	0	0	90.033997	137.138	29	120	4	11	22	46
Oxalic acid	2-methoxybenzoic acid	No	OP	O=C(O)C(=O)O	O=C(O)c1c(OC)cccc1	0.014	3.1574333	-36112.129	-48324.402	-104429.52	-221177.33	-172.35793	-102.34621	-11.96173	-9.3670101	11.96173	9.3670101	-0.66562003	-0.38256001	8.0615864	21.820345	217.35225	327.28217	217.35225	327.28217	0	1	0	1	2	0	2	0	4	3	0	6	8	19	4	2	8	5	6	11	0	7	12	27.955736	1.5	1.4713545	2	8	0	0	0	2	8	0	0	0	4	3	0	0	0	3.1623106	2.4881821	-1.8785249	-2.2511232	-0.58676916	-0.62891197	0.57905567	0.63345999	2.0981886	2.2366581	-2.1905646	-2.2597575	-0.58810651	-0.55017483	0.52698046	0.73633301	1.7372078	2.3484578	-1.6478395	-1.9703829	-0.39689478	-0.44316489	0.69501513	0.81056511	2.2939186	2.5265718	4.1024141	11.619656	1	2	0.2	0.18181819	0	6	7	19	2	1	5	11	1	2	1	2	0.2	0.18181819	5	12	0	0	5.1547008	8.2675848	2.7109237	6.0731111	1	4.809401	1.1547005	5.5604777	2.6427345	5.2532187	1.1054618	3.1174536	0.25	2.0773504	0.33333334	2.9831634	0	0	0	0	1.4319522	1.063979	1.095884	0.76807731	3	5	48.134575	23.69462	3.596736	5.4289856	28.837526	-6.9940023	30.595978	7.835784	1.37E-14	3.23E-14	0	0	3.92E+08	3.05E+09	-6.9710064	-4.1448755	3.92E+08	3.05E+09	-16.842133	-12.710287	0.49355736	3.426358	19.25811	20.13913	13.448302	7.0034924	1.758453	14.829786	-0.68066704	-0.78573012	-0.48390445	-0.45487303	0.18590929	0.062414531	1.4889741	2.0656576	-0.94746238	-0.88776058	-0.50469357	-0.34250471	0.11814377	0.15613264	1.2112271	2.1825528	-0.40388164	-0.48360059	-0.25507605	-0.21768676	0.25944003	0.17267431	1.6775291	2.3459651	0	0.019303005	3.8660414	3.1315875	6.870471	5.8998499	0	3.0536287	-1.4084355	1.0414505	-0.50860763	1.3450027	0.053779669	-1.6396352	0	0	2.1054642	4.4173875	1.7420304	4.089179	-1.9974039	-0.99641997	1.1712672	4.5554442	14	14	1.0182132	1.0240217	11.550633	3.3578286	6	9.090909	2.2222223	4.1326532	3	2.2145329	4.1817598	6.5231295	1.4128889	2.8546913	1.734	1.4780163	0.98472703	1.6928656	4	3	2	1	0	0	-0.69999999	1.5369999	0.41778001	-1.40466	1.8320227	2.7926965	-36290.059	-48481.934	-104409.39	-220130.25	-178.13696	-101.58044	-11.82475	-9.2286301	11.82475	9.2286301	0.23429	-0.48047	1.5560148	4.0857267	0	0.37059885	0.44416329	0.62940115	0.56017053	0	6	0	1	1	2	0	0	1.1538359	1.1313336	-1.1538359	-1.1313336	0.30870616	0.25964084	0.28033796	0.30683586	0	24.997658	0	40.524761	0	0	0	0	20.648346	10.324173	0	14.708499	29.416998	0	0	24.509808	0	24.509808	0	0	0	0	0	27.133842	13.566921	15.535081	10.271297	0	0.7009362	0.46012035	0.44585112	0.46012035	0.14587718	1	0.2990638	0.53987968	0.55414891	0.53987968	0.1531866	0	114.54204	42.668922	72.857834	42.668922	23.838217	92.734268	48.870888	50.065342	90.555092	50.065342	25.032671	0.33333334	0.40000001	0.5	0.66666669	1.7401937	2.856827	-33283.352	-45012.008	-101230.71	-216300.42	-176.51064	-100.15726	-11.69579	-9.4291296	11.69579	9.4291296	0.21510001	-0.45504001	220.18225	791.20441	81.599297	350.66409	138.58296	442.25107	220.18225	789.49365	137.49469	415.52991	82.687569	373.84937	0	1.8251319	92.734268	163.41292	92.734268	163.41292	2	3	0	0	1.5638241	2.2803936	0	1	0	0.72727275	-0.84439999	1.3934	0	10.999887	15.490929	7.7454643	47.724434	0	50.770454	25.385227	0	27.047791	0	35.383869	0	0	0	70.572739	0	0	0	5.2434282	1.52716	3.9953301	47.724434	23.862217	0	10.999887	50.770454	25.385227	0	8.4290028	0	0	0	70.572739	15.490929	7.7454643	0	35.383869	1.6315342	2.0663366	0.82172543	1.7645204	0	0.28708699	74.599998	46.529999	0.85240519	0.68403846	3.321928	4.4594316	1.5655962	2.2482128	4.7883415	6.6247077	92.734268	163.41292	82.156509	198.09073	62.875	143	90.20652	167.94308	0	2.503756	0	0	0	109.55946	29.416998	14.708499	54.267685	29.637598	0.049230091	5.1111073	0.036724582	0.23003766	3.4457548	2.86061	3.0930762	2.0033534	2.2216396	1.1049311	1.3964902	0.47816193	0.81676239	0.23604259	0.45660728	0.089371555	0.19854119	0.009937301	0.11019545	0	169	464.25	88.75	261.25	61.25	199.75	51.375	179.25	42.5	160.375	35	122	22.75	64.25	10.5	31.75	1.8027756	0.5	2.236068	2	0.5	1.5	0.5	0.5	0.5	0.70710677	1	1.118034	-1.8139133	-2.1626208	-1.8040041	-2.1466377	-1.7981727	-2.1210837	-8.6692038	-5.4193163	-8.590024	-5.3647571	-8.277813	-5.3303561	1.1391755	1.1698717	244.125	170.875	315.25	198.875	238.375	141.75	115.375	54.875	57.5	21.375	29.625	7.75	13	0.75	6	0	0.9653061	0.11138923	0.57664233	0.043235704	0.046273652	1.1539232	0.021907961	1.1115481	0.070161156	1.2038478	0.15811095	1.4218197	0.20075423	1.6339142	0.077731222	1.7205881	0.18263082	1.1415124	0.29335725	0.51193792	0.013258922	0.57301962	0.014451661	1.9471911	0.00421687	3.0087571	0.009519744	3.6416967	0.030032147	3.9495811	0.12230505	4.3131318	0.10340643	5.1684556	0.11459297	0	1.0683491	1.2708062	190.83182	292.4325	203.875	371.625	604	679.375	430.125	343.25	266.875	160.625	123.375	58.375	59.125	22.25	29.625	7.75	13	0.75	6	0	359.875	508.5	114.875	144.375	28.5	18.875	8	3.5	1.625	0.875	0	0	0	0	90.033997	152.149	29	150	4	14	22	50
Oxalic acid	3-methoxybenzoic acid	No	OP	O=C(O)C(=O)O	O=C(O)c1cc(OC)ccc1	0.014	2.1607454	-36112.129	-48327.379	-104429.52	-217159.03	-172.35793	-105.00012	-11.96173	-9.3951397	11.96173	9.3951397	-0.66562003	-0.50316	8.0615864	21.820345	217.35225	332.83936	217.35225	332.83936	0	1	0	1	2	0	2	0	4	3	0	6	8	19	4	2	8	5	6	11	0	7	12	27.955736	1.5	1.4713545	2	8	0	0	0	2	8	0	0	0	4	3	0	0	0	3.1623106	2.3716021	-1.8785249	-2.2502959	-0.58676916	-0.62943429	0.57905567	0.64335066	2.0981886	2.2220354	-2.1905646	-2.2509913	-0.58810651	-0.55103028	0.52698046	0.71053165	1.7372078	2.3467748	-1.6478395	-1.9672123	-0.39689478	-0.42657	0.69501513	0.80596524	2.2939186	2.5173752	4.1024141	11.619656	1	2	0.2	0.18181819	0	6	7	19	2	1	5	11	1	2	1	2	0.2	0.18181819	5	12	0	0	5.1547008	8.2675848	2.7109237	6.0731111	1	4.809401	1.1547005	5.5604777	2.6427345	5.236382	1.1054618	3.1114707	0.25	2.0713673	0.33333334	2.9663265	0	0	0	0	1.4319522	1.0630498	1.095884	0.76807731	3	6	48.134575	12.824686	3.596736	5.3133817	28.837526	-15.592318	30.595978	-3.8112648	1.37E-14	0.000249591	0	0	3.92E+08	5.04E+11	-6.9710064	-4.885263	3.92E+08	5.04E+11	-16.842133	-9.6909275	0.49355736	3.3902967	19.25811	16.627472	13.448302	7.932023	1.758453	11.781053	-0.68066704	-0.78871047	-0.48390445	-0.46836436	0.18590929	0.071942084	1.4889741	2.054704	-0.94746238	-0.88700759	-0.50469357	-0.39612186	0.11814377	0.15877338	1.2112271	2.1763473	-0.40388164	-0.48330703	-0.25507605	-0.21785948	0.25944003	0.18108861	1.6775291	2.3372076	0	0.019178271	3.8660414	3.2094586	6.870471	5.9829812	0	3.1417384	-1.4084355	1.0063033	-0.50860763	1.2851322	0.053779669	-1.5992471	0	0	2.1054642	4.400394	1.7420304	4.0868974	-1.9974039	-0.99604809	1.1712672	4.5985265	14	14	1.0182132	1.0261482	11.550633	3.2989113	6	9.090909	2.2222223	4.1326532	3	2.5	4.1817598	6.5231295	1.4128889	2.8546913	1.734	1.6685418	0.98472703	1.6928656	4	3	2	1	0	0	-0.69999999	1.576	0.41778001	-1.40466	1.8320227	2.1354787	-36290.059	-48484.105	-104409.39	-215672.8	-178.13696	-103.76401	-11.82475	-9.2091799	11.82475	9.2091799	0.23429	-0.56172001	1.5560148	4.0819883	0	0.37059885	0.31464759	0.62940115	0.68898523	0	6	0	1	1	2	0	0	1.1538359	1.0925919	-1.1538359	-1.0925919	0.30870616	0.26662898	0.28033796	0.31840932	0	27.206198	0	38.316223	0	0	0	0	20.648346	10.324173	0	14.708499	29.416998	0	0	36.764713	0	12.254904	0	0	0	0	0	27.133842	13.566921	15.535081	10.271297	0	0.7009362	0.46012035	0.44585112	0.46012035	0.14587718	1	0.2990638	0.53987968	0.55414891	0.53987968	0.1531866	0	114.54204	42.668922	72.857834	42.668922	23.838217	92.734268	48.870888	50.065342	90.555092	50.065342	25.032671	0.33333334	0.5	0.5	1	1.7401937	2.1592958	-33283.352	-45015.559	-101230.71	-212287.98	-176.51064	-103.70963	-11.69579	-9.4424	11.69579	9.4424	0.21510001	-0.53454	220.18225	893.9718	81.599297	280.77606	138.58296	614.81659	220.18225	892.35095	137.49469	292.03146	82.687569	600.23785	0	1.7024596	92.734268	163.41292	92.734268	163.41292	2	3	0	0	1.5638241	2.4239707	0	1	0	0.090909094	-0.84439999	1.3934	0	10.999887	15.490929	7.7454643	47.724434	0	50.770454	25.385227	0	27.047791	0	35.383869	0	0	0	70.572739	0	0	0	5.2434282	1.52716	3.9953301	47.724434	23.862217	0	10.999887	50.770454	25.385227	0	8.4290028	0	0	0	70.572739	15.490929	7.7454643	0	35.383869	1.6315342	2.067975	0.82172543	1.7646123	0	0.28638485	74.599998	46.529999	0.85240519	0.68403846	3.321928	4.4594316	1.5655962	2.4086046	4.7883415	6.6027679	92.734268	163.41292	82.156509	198.09073	62.875	143.125	90.20652	169.26813	0	2.503756	0	0	0	109.55946	29.416998	14.708499	54.267685	29.637598	0.049230091	4.6526527	0.036724582	0.24250837	3.4457548	2.9091244	3.0930762	2.2161102	2.2216396	1.3343885	1.3964902	0.53487939	0.81676239	0.20117687	0.45660728	0.053149614	0.19854119	0.002084447	0.11019545	0	169	423.875	88.75	243.25	61.25	182.875	51.375	156.125	42.5	125.75	35	93	22.75	51.5	10.5	28.5	1.8027756	6.5192022	2.236068	0.5	0.5	6.5	0.5	0.5	0.5	0.70710677	1	0.86602539	-1.8139133	-2.1148362	-1.8040041	-2.1107414	-1.7981727	-2.1074567	-8.6692038	-5.2262897	-8.590024	-5.2119718	-8.277813	-4.9579058	1.1391755	1.1783911	244.125	196.75	315.25	261.125	238.375	170.75	115.375	56.25	57.5	17.25	29.625	4.5	13	0.25	6	0	0.9653061	0.099111415	0.57664233	0.028823059	0.046273652	0.71256977	0.021907961	0.6711812	0.070161156	0.85984683	0.15811095	0.99331605	0.20075423	1.0828745	0.077731222	0.97747338	0.18263082	0.56085849	0.29335725	0.28942308	0.013258922	0.50524002	0.014451661	1.1552228	0.00421687	1.7107339	0.009519744	2.5303166	0.030032147	3.8264737	0.12230505	5.054924	0.10340643	5.6704912	0.11459297	0	1.0683491	1.2664098	190.83182	296.80362	203.875	375.875	604	713	430.125	403.375	266.875	187.375	123.375	59.875	59.125	18.125	29.625	4.5	13	0.25	6	0	359.875	516.25	114.875	142.25	28.5	16.625	8	3.625	1.625	0.875	0	0	0	0	90.033997	152.149	29	156	4	13	22	50
Oxalic acid	4-methoxybenzoic acid	No	OP	O=C(O)C(=O)O	O=C(O)c1ccc(OC)cc1	0.014	3.5508871	-36112.129	-48328.68	-104429.52	-215069.89	-172.35793	-106.62489	-11.96173	-9.4773397	11.96173	9.4773397	-0.66562003	-0.40463999	8.0615864	21.820345	217.35225	333.41901	217.35225	333.41901	0	1	0	1	2	0	2	0	4	3	0	6	8	19	4	2	8	5	6	11	0	7	12	27.955736	1.5	1.4713545	2	8	0	0	0	2	8	0	0	0	4	3	0	0	0	3.1623106	2.2813592	-1.8785249	-2.2500479	-0.58676916	-0.63945007	0.57905567	0.65272903	2.0981886	2.2176831	-2.1905646	-2.2489605	-0.58810651	-0.53807992	0.52698046	0.69683492	1.7372078	2.3462913	-1.6478395	-1.9663763	-0.39689478	-0.41864678	0.69501513	0.80024457	2.2939186	2.5146284	4.1024141	11.619656	1	2	0.2	0.18181819	0	6	7	19	2	1	5	11	1	2	1	2	0.2	0.18181819	5	12	0	0	5.1547008	8.2675848	2.7109237	6.0731111	1	4.809401	1.1547005	5.5604777	2.6427345	5.236382	1.1054618	3.1114707	0.25	2.0713673	0.33333334	2.9663265	0	0	0	0	1.4319522	1.0584278	1.095884	0.76807731	3	7	48.134575	16.575975	3.596736	5.4562054	28.837526	-11.712344	30.595978	0.070090547	1.37E-14	0.000192666	0	0	3.92E+08	1.32E+09	-6.9710064	-6.1862235	3.92E+08	1.32E+09	-16.842133	-9.4307775	0.49355736	3.3286722	19.25811	16.637571	13.448302	7.7208147	1.758453	11.782434	-0.68066704	-0.78913039	-0.48390445	-0.45096987	0.18590929	0.083411135	1.4889741	2.0495265	-0.94746238	-0.88680965	-0.50469357	-0.34336516	0.11814377	0.16445385	1.2112271	2.1731272	-0.40388164	-0.48339725	-0.25507605	-0.21605732	0.25944003	0.19305076	1.6775291	2.3327622	0	0.012564219	3.8660414	3.2090039	6.870471	6.0659175	0	3.267777	-1.4084355	0.97750384	-0.50860763	1.2700218	0.053779669	-1.586045	0	0	2.1054642	4.4141722	1.7420304	4.0887475	-1.9974039	-0.99350101	1.1712672	4.8156781	14	14	1.0182132	1.0399863	11.550633	3.0023496	6	9.090909	2.2222223	4.1326532	3	2.5	4.1817598	6.5231295	1.4128889	2.8546913	1.734	1.6685418	0.98472703	1.6928656	4	3	2	1	0	0	-0.69999999	1.539	0.41778001	-1.40466	1.8320227	3.3272574	-36290.059	-48485.883	-104409.39	-213863.75	-178.13696	-105.30401	-11.82475	-9.2849903	11.82475	9.2849903	0.23429	-0.49022999	1.5560148	4.0819883	0	0.37059885	0.14800239	0.62940115	0.85513669	0	6	0	1	1	2	0	0	1.1538359	1.0896252	-1.1538359	-1.0896252	0.30870616	0.26728249	0.28033796	0.31929502	0	27.206198	0	38.316223	0	0	0	0	20.648346	10.324173	0	14.708499	29.416998	0	0	49.019615	0	0	0	0	0	0	0	27.133842	13.566921	15.535081	10.271297	0	0.7009362	0.46012035	0.44585112	0.46012035	0.14587718	1	0.2990638	0.53987968	0.55414891	0.53987968	0.1531866	0	114.54204	42.668922	72.857834	42.668922	23.838217	92.734268	48.870888	50.065342	90.555092	50.065342	25.032671	0.33333334	0.42857143	0.5	0.75	1.7401937	3.3044326	-33283.352	-45016.66	-101230.71	-210358.31	-176.51064	-104.63957	-11.69579	-9.5180998	11.69579	9.5180998	0.21510001	-0.45664001	220.18225	1021.3279	81.599297	150.92209	138.58296	872.00629	220.18225	1019.7274	137.49469	251.43427	82.687569	768.27417	0	1.6194813	92.734268	163.41292	92.734268	163.41292	2	4	0	0	1.5638241	2.5908844	0	1	0	0.72727275	-0.84439999	1.3934	0	10.999887	15.490929	7.7454643	47.724434	0	50.770454	25.385227	0	27.047791	0	35.383869	0	0	0	70.572739	0	0	0	5.2434282	1.52716	3.9953301	47.724434	23.862217	0	10.999887	50.770454	25.385227	0	8.4290028	0	0	0	70.572739	15.490929	7.7454643	0	35.383869	1.6315342	2.554352	0.82172543	1.3203362	0	0.28631788	74.599998	46.529999	0.85240519	0.68403846	3.321928	4.4594316	1.5655962	2.5410447	4.7883415	6.5738969	92.734268	163.41292	82.156509	198.09073	62.875	143.75	90.20652	168.82259	0	2.503756	0	0	0	109.55946	29.416998	14.708499	54.267685	29.637598	0.049230091	5.2732921	0.036724582	0.23011217	3.4457548	2.9489603	3.0930762	2.304764	2.2216396	1.3859372	1.3964902	0.54140872	0.81676239	0.19918504	0.45660728	0.055058561	0.19854119	0.002110697	0.11019545	0	169	426.75	88.75	246.25	61.25	185.25	51.375	157.5	42.5	131	35	95	22.75	59.75	10.5	34.375	1.8027756	6.5	2.236068	0.5	0.5	6.5192022	0.5	0.5	0.5	1.118034	1	1.2247449	-1.8139133	-2.1016572	-1.8040041	-2.0780852	-1.7981727	-2.0722976	-8.6692038	-5.3577099	-8.590024	-5.27703	-8.277813	-4.9581866	1.1391755	1.1770983	244.125	212.125	315.25	273.875	238.375	179.5	115.375	55.375	57.5	16.875	29.625	4.875	13	0.25	6	0	0.9653061	0.096491225	0.57664233	0.031746034	0.046273652	0.92673951	0.021907961	0.93176979	0.070161156	1.1992441	0.15811095	1.4596764	0.20075423	1.7185616	0.077731222	1.2064549	0.18263082	0.53066885	0.29335725	0.41722259	0.013258922	0.61663437	0.014451661	1.4657971	0.00421687	2.1147196	0.009519744	3.1490932	0.030032147	4.119379	0.12230505	5.5440536	0.10340643	5.786396	0.11459297	0	1.0683491	1.265407	190.83182	295.35953	203.875	373.75	604	733	430.125	425.375	266.875	194.5	123.375	59.5	59.125	17.875	29.625	5	13	0.25	6	0	359.875	520.875	114.875	151.5	28.5	15	8	4.125	1.625	1	0	0.125	0	0	90.033997	152.149	29	162	4	13	22	50
Oxalic acid	2-methylbenzoic acid	Yes	OP	O=C(O)C(=O)O	O=C(O)c1c(C)cccc1	0.014	2.0754995	-36112.129	-40947.34	-104429.52	-183842.44	-172.35793	-74.286819	-11.96173	-9.7182503	11.96173	9.7182503	-0.66562003	-0.42807001	8.0615864	21.018345	217.35225	310.29349	217.35225	310.29349	0	1	0	1	2	0	2	0	4	2	0	6	8	18	4	2	8	4	6	10	0	7	12	25.058651	1.5	1.3921472	2	8	0	0	0	2	8	0	0	0	4	2	0	0	0	3.1623106	2.4522195	-1.8785249	-2.2797725	-0.58676916	-0.56033242	0.57905567	0.61995232	2.0981886	2.2670164	-2.1905646	-2.1894598	-0.58810651	-0.46596941	0.52698046	0.70075631	1.7372078	2.3782842	-1.6478395	-1.9935818	-0.39689478	-0.41206786	0.69501513	0.75466013	2.2939186	2.5643148	4.1024141	9.7036562	1	1	0.2	0.1	0	6	7	18	2	1	5	10	1	2	1	1	0.2	0.1	5	11	0	0	5.1547008	7.5604777	2.7109237	5.6648631	1	4.809401	1.1547005	5.5604777	2.6427345	4.7152143	1.1054618	3.0050812	0.25	2.5773504	0.33333334	3.5605135	0	0	0	0	1.4319522	1.0085185	1.095884	0.72640705	3	5	48.134575	19.987438	3.596736	4.0141187	28.837526	-7.3988876	30.595978	6.5214858	1.37E-14	2.79E-05	0	0	3.92E+08	3.45E+11	-6.9710064	-2.6635847	3.92E+08	3.45E+11	-16.842133	-8.4712286	0.49355736	3.1056345	19.25811	16.3368	13.448302	6.3461704	1.758453	13.920373	-0.68066704	-0.75107515	-0.48390445	-0.3916522	0.18590929	0.089873739	1.4889741	2.0788174	-0.94746238	-0.85420024	-0.50469357	-0.27715388	0.11814377	0.16344237	1.2112271	2.1849043	-0.40388164	-0.47890645	-0.25507605	-0.20201433	0.25944003	0.19390401	1.6775291	2.3655367	0	0.024352735	3.8660414	2.2959795	6.870471	4.9241247	0	2.0987177	-1.4084355	1.5691592	-0.50860763	1.8346711	0.053779669	-1.8587286	0	0	2.1054642	4.2130008	1.7420304	3.881639	-1.9974039	-0.99526489	1.1712672	4.6773944	14	14	1.0182132	1.0305265	11.550633	3.191117	6	8.1000004	2.2222223	3.4082839	3	1.9911112	4.1817598	5.5951948	1.4128889	2.2441437	1.734	1.2599444	0.98472703	1.2556422	4	2	2	1	0	0	-0.69999999	1.8789999	0.41778001	-1.8282	1.8320227	2.0656672	-36290.059	-41061.328	-104409.39	-182549.69	-178.13696	-70.775902	-11.82475	-9.61905	11.82475	9.61905	0.23429	-0.42188999	1.5560148	3.9064074	0	0.37059885	0.34902626	0.62940115	0.65637058	0	6	0	1	1	1	0	0	1.1538359	0.8926658	-1.1538359	-0.8926658	0.30870616	0.32653949	0.28033796	0.36685961	0	15.004698	0	17.061544	0	0	0	0	20.648346	10.324173	0	14.708499	29.416998	0	0	33.211121	0	36.764713	0	0	0	0	0	27.133842	13.566921	15.535081	7.7675405	0	0.68757242	0.46012035	0.6152603	0.46012035	0.14375429	1	0.31242761	0.53987968	0.3847397	0.53987968	0.16867331	0	102.04208	42.668922	91.310295	42.668922	21.334461	92.734268	46.367134	50.065342	57.098915	50.065342	25.032671	0.33333334	0.40000001	0.5	0.66666669	1.7401937	1.8891366	-33283.352	-38253.258	-101230.71	-179469.69	-176.51064	-73.368767	-11.69579	-9.7938099	11.69579	9.7938099	0.21510001	-0.37024	220.18225	639.83118	81.599297	222.7169	138.58296	418.83618	220.18225	638.10931	137.49469	279.03186	82.687569	359.04367	0	1.7556747	92.734268	148.40921	92.734268	148.40921	2	3	0	0	1.5638241	2.1678233	0	1	0	0	-0.84439999	1.69322	0	0	15.490929	7.7454643	47.724434	0	50.770454	25.385227	0	30.233366	0	0	0	0	0	70.572739	0	0	0	33.326015	1.52716	3.8138299	47.724434	23.862217	0	0	50.770454	25.385227	0	6.37115	0	0	0	70.572739	15.490929	7.7454643	0	33.326015	1.6315342	1.8932508	0.82172543	1.6978197	0	0.29544866	74.599998	37.299999	0.85240519	0.72192812	3.321928	4.321928	1.5655962	2.1508632	4.7883415	6.3392239	92.734268	148.40921	82.156509	187.42935	62.875	135	90.20652	157.06467	0	0	0	0	0	97.059509	29.416998	14.708499	54.267685	27.133842	0.049230091	5.5805168	0.036724582	0.35614181	3.4457548	2.9065828	3.0930762	2.1691134	2.2216396	1.0694467	1.3964902	0.3900691	0.81676239	0.15779102	0.45660728	0.047549129	0.19854119	0.004625205	0.11019545	0	169	435.875	88.75	246	61.25	183.125	51.375	158.75	42.5	128.25	35	100.75	22.75	51.875	10.5	24.625	1.8027756	6.5954528	2.236068	1.118034	0.5	6.5	0.5	0.5	0.5	0.70710677	1	0.5	-1.8139133	-2.0997777	-1.8040041	-2.0973504	-1.7981727	-2.0967	-8.6692038	-5.3786516	-8.590024	-5.3726673	-8.277813	-5.1760702	1.1391755	1.1370149	244.125	156.375	315.25	206.625	238.375	118.625	115.375	37.875	57.5	13.375	29.625	4.125	13	0.5	6	0	0.9653061	0.079180889	0.57664233	0.026771653	0.046273652	1.176206	0.021907961	1.0688057	0.070161156	1.1692849	0.15811095	1.4372983	0.20075423	1.7653873	0.077731222	1.8103273	0.18263082	0.85320377	0.29335725	0.083212785	0.013258922	0.55269569	0.014451661	1.9401083	0.00421687	3.12429	0.009519744	4.0044117	0.030032147	4.4140959	0.12230505	5.0327959	0.10340643	4.9722948	0.11459297	0	1.0683491	1.2842474	190.83182	274.18784	203.875	352.125	604	636.875	430.125	327.375	266.875	135.25	123.375	41.625	59.125	14.5	29.625	4.25	13	0.5	6	0	359.875	480.5	114.875	120.75	28.5	16.625	8	3.75	1.625	1.125	0	0.125	0	0	90.033997	136.14999	29	114	4	12	22	46
Oxalic acid	3-methylbenzoic acid	No	OP	O=C(O)C(=O)O	O=C(O)c1cc(C)ccc1	0.014	2.3457303	-36112.129	-40948.426	-104429.52	-180549.94	-172.35793	-75.372688	-11.96173	-9.7344103	11.96173	9.7344103	-0.66562003	-0.41685	8.0615864	21.018345	217.35225	317.61407	217.35225	317.61407	0	1	0	1	2	0	2	0	4	2	0	6	8	18	4	2	8	4	6	10	0	7	12	25.058651	1.5	1.3921472	2	8	0	0	0	2	8	0	0	0	4	2	0	0	0	3.1623106	2.3725212	-1.8785249	-2.2788603	-0.58676916	-0.58781713	0.57905567	0.63755804	2.0981886	2.2490211	-2.1905646	-2.1679499	-0.58810651	-0.49177468	0.52698046	0.69904935	1.7372078	2.3768134	-1.6478395	-1.9890242	-0.39689478	-0.41819134	0.69501513	0.77312249	2.2939186	2.5513504	4.1024141	9.7036562	1	1	0.2	0.1	0	6	7	18	2	1	5	10	1	2	1	1	0.2	0.1	5	11	0	0	5.1547008	7.5604777	2.7109237	5.6648631	1	4.809401	1.1547005	5.5604777	2.6427345	4.6983771	1.1054618	2.9990981	0.25	2.5713673	0.33333334	3.5436769	0	0	0	0	1.4319522	0.9928897	1.095884	0.72640705	3	5	48.134575	7.792253	3.596736	3.9879444	28.837526	-11.523096	30.595978	-5.6796594	1.37E-14	-1.23E-14	0	0	3.92E+08	8.05E+10	-6.9710064	-2.7728186	3.92E+08	8.05E+10	-16.842133	-9.4918451	0.49355736	3.0237281	19.25811	11.097814	13.448302	6.4602399	1.758453	5.8434367	-0.68066704	-0.75899488	-0.48390445	-0.41007844	0.18590929	0.10367339	1.4889741	2.0669293	-0.94746238	-0.85414499	-0.50469357	-0.29831246	0.11814377	0.1732959	1.2112271	2.1786354	-0.40388164	-0.47910434	-0.25507605	-0.21368495	0.25944003	0.20724915	1.6775291	2.3551476	0	0.017204659	3.8660414	2.2947936	6.870471	4.9187646	0	2.0916965	-1.4084355	1.5755579	-0.50860763	1.8365581	0.053779669	-1.85755	0	0	2.1054642	4.2130013	1.7420304	3.881639	-1.9974039	-0.99534577	1.1712672	4.6698728	14	14	1.0182132	1.03008	11.550633	3.2013936	6	8.1000004	2.2222223	3.4082839	3	2.2857144	4.1817598	5.5951948	1.4128889	2.2441437	1.734	1.4463648	0.98472703	1.2556422	4	2	2	1	0	0	-0.69999999	1.918	0.41778001	-1.8282	1.8320227	2.2537937	-36290.059	-41063.898	-104409.39	-179690.89	-178.13696	-73.346039	-11.82475	-9.6451597	11.82475	9.6451597	0.23429	-0.52237999	1.5560148	3.902669	0	0.37059885	0.26179397	0.62940115	0.74254757	0	6	0	1	1	1	0	0	1.1538359	0.89071107	-1.1538359	-0.89071107	0.30870616	0.32697934	0.28033796	0.36767191	0	15.004698	0	17.061544	0	0	0	0	20.648346	10.324173	0	14.708499	29.416998	0	0	45.466026	0	24.509808	0	0	0	0	0	27.133842	13.566921	15.535081	7.7675405	0	0.68757242	0.46012035	0.6152603	0.46012035	0.14375429	1	0.31242761	0.53987968	0.3847397	0.53987968	0.16867331	0	102.04208	42.668922	91.310295	42.668922	21.334461	92.734268	46.367134	50.065342	57.098915	50.065342	25.032671	0.33333334	0.40000001	0.5	0.66666669	1.7401937	2.2536807	-33283.352	-38255.441	-101230.71	-176494	-176.51064	-75.553513	-11.69579	-9.8126602	11.69579	9.8126602	0.21510001	-0.49136001	220.18225	729.58112	81.599297	190.58623	138.58296	540.57526	220.18225	728.00079	137.49469	212.19759	82.687569	515.80316	0	1.5804119	92.734268	148.40921	92.734268	148.40921	2	3	0	0	1.5638241	2.3148773	0	1	0	0	-0.84439999	1.69322	0	0	15.490929	7.7454643	47.724434	0	50.770454	25.385227	0	30.233366	0	0	0	0	0	70.572739	0	0	0	33.326015	1.52716	3.8138299	47.724434	23.862217	0	0	50.770454	25.385227	0	6.37115	0	0	0	70.572739	15.490929	7.7454643	0	33.326015	1.6315342	2.249748	0.82172543	1.4591824	0	0.29509166	74.599998	37.299999	0.85240519	0.72192812	3.321928	4.321928	1.5655962	2.2245147	4.7883415	6.3255587	92.734268	148.40921	82.156509	187.42935	62.875	137.125	90.20652	160.46295	0	0	0	0	0	97.059509	29.416998	14.708499	54.267685	27.133842	0.049230091	5.4185605	0.036724582	0.24381192	3.4457548	2.8977411	3.0930762	2.0171468	2.2216396	1.1084774	1.3964902	0.46454155	0.81676239	0.19880664	0.45660728	0.048538003	0.19854119	0.005392788	0.11019545	0	169	426.125	88.75	243.125	61.25	188.125	51.375	166.625	42.5	148	35	105.625	22.75	55.625	10.5	28.5	1.8027756	0.5	2.236068	6.5	0.5	6.5192022	0.5	1.118034	0.5	0.5	1	0.70710677	-1.8139133	-2.0585947	-1.8040041	-2.0443769	-1.7981727	-2.033746	-8.6692038	-5.2037349	-8.590024	-5.1845617	-8.277813	-5.1748896	1.1391755	1.1645131	244.125	179	315.25	214.125	238.375	140.375	115.375	46.75	57.5	17.25	29.625	3.875	13	0.625	6	0	0.9653061	0.095016614	0.57664233	0.023255814	0.046273652	1.2504904	0.021907961	1.1990354	0.070161156	1.3696629	0.15811095	1.6648248	0.20075423	1.8764578	0.077731222	1.6103327	0.18263082	0.91204768	0.29335725	0.55457705	0.013258922	0.66302377	0.014451661	2.1146455	0.00421687	3.0531223	0.009519744	3.6885462	0.030032147	4.0723929	0.12230505	5.2195187	0.10340643	5.391602	0.11459297	0	1.0683491	1.2614437	190.83182	284.19815	203.875	358.5	604	662.5	430.125	344	266.875	155.25	123.375	50.625	59.125	17.875	29.625	3.875	13	0.625	6	0	359.875	483.5	114.875	129.875	28.5	14.875	8	3.875	1.625	0.625	0	0	0	0	90.033997	136.14999	29	117	4	11	22	46
Oxalic acid	4-methylbenzoic acid	No	OP	O=C(O)C(=O)O	O=C(O)c1ccc(C)cc1	0.014	2.7964301	-36112.129	-40948.895	-104429.52	-179797.78	-172.35793	-75.838829	-11.96173	-9.8258801	11.96173	9.8258801	-0.66562003	-0.46404999	8.0615864	21.018345	217.35225	320.60037	217.35225	320.60037	0	1	0	1	2	0	2	0	4	2	0	6	8	18	4	2	8	4	6	10	0	7	12	25.058651	1.5	1.3921472	2	8	0	0	0	2	8	0	0	0	4	2	0	0	0	3.1623106	2.3101141	-1.8785249	-2.27864	-0.58676916	-0.60994148	0.57905567	0.6534192	2.0981886	2.2438807	-2.1905646	-2.1616442	-0.58810651	-0.51458442	0.52698046	0.71033216	1.7372078	2.3764119	-1.6478395	-1.9878585	-0.39689478	-0.42967278	0.69501513	0.79046726	2.2939186	2.5476093	4.1024141	9.7036562	1	1	0.2	0.1	0	6	7	18	2	1	5	10	1	2	1	1	0.2	0.1	5	11	0	0	5.1547008	7.5604777	2.7109237	5.6648631	1	4.809401	1.1547005	5.5604777	2.6427345	4.6983771	1.1054618	2.9990981	0.25	2.5713673	0.33333334	3.5436769	0	0	0	0	1.4319522	0.99926603	1.095884	0.72640705	3	6	48.134575	7.6625547	3.596736	4.0178943	28.837526	-11.703471	30.595978	-5.8218293	1.37E-14	4.68E-14	0	0	3.92E+08	1.30E+10	-6.9710064	-2.8278949	3.92E+08	1.30E+10	-16.842133	-9.5515213	0.49355736	2.993613	19.25811	11.088458	13.448302	6.4728765	1.758453	5.8816419	-0.68066704	-0.76092237	-0.48390445	-0.42253673	0.18590929	0.10562832	1.4889741	2.061069	-0.94746238	-0.8541218	-0.50469357	-0.30489099	0.11814377	0.17916173	1.2112271	2.1751938	-0.40388164	-0.47876453	-0.25507605	-0.22336918	0.25944003	0.21619597	1.6775291	2.349946	0	0.014920024	3.8660414	2.2947257	6.870471	4.9204535	0	2.0932884	-1.4084355	1.5752028	-0.50860763	1.8361248	0.053779669	-1.8569556	0	0	2.1054642	4.2130013	1.7420304	3.881639	-1.9974039	-0.99534994	1.1712672	4.6694822	14	14	1.0182132	1.030057	11.550633	3.2019267	6	8.1000004	2.2222223	3.4082839	3	2.2857144	4.1817598	5.5951948	1.4128889	2.2441437	1.734	1.4463648	0.98472703	1.2556422	4	2	2	1	0	0	-0.69999999	1.881	0.41778001	-1.8282	1.8320227	2.3255525	-36290.059	-41064.078	-104409.39	-178928.86	-178.13696	-73.524628	-11.82475	-9.7383804	11.82475	9.7383804	0.23429	-0.59603	1.5560148	3.902669	0	0.37059885	0.17459813	0.62940115	0.8294971	0	6	0	1	1	1	0	0	1.1538359	0.89049762	-1.1538359	-0.89049762	0.30870616	0.32704854	0.28033796	0.36776012	0	15.004698	0	17.061544	0	0	0	0	20.648346	10.324173	0	14.708499	29.416998	0	0	43.257484	0	26.718348	0	0	0	0	0	27.133842	13.566921	15.535081	7.7675405	0	0.68757242	0.46012035	0.6152603	0.46012035	0.14375429	1	0.31242761	0.53987968	0.3847397	0.53987968	0.16867331	0	102.04208	42.668922	91.310295	42.668922	21.334461	92.734268	46.367134	50.065342	57.098915	50.065342	25.032671	0.33333334	0.5	0.5	1	1.7401937	2.6035209	-33283.352	-38255.641	-101230.71	-175803.05	-176.51064	-75.754318	-11.69579	-9.8654499	11.69579	9.8654499	0.21510001	-0.52181	220.18225	773.37054	81.599297	134.75313	138.58296	640.19769	220.18225	771.79022	137.49469	252.89268	82.687569	518.8974	0	1.5804119	92.734268	148.40921	92.734268	148.40921	2	3	0	0	1.5638241	2.3833344	0	1	0	0	-0.84439999	1.69322	0	0	15.490929	7.7454643	47.724434	0	50.770454	25.385227	0	30.233366	0	0	0	0	0	70.572739	0	0	0	33.326015	1.52716	3.8138299	47.724434	23.862217	0	0	50.770454	25.385227	0	6.37115	0	0	0	70.572739	15.490929	7.7454643	0	33.326015	1.6315342	2.4158368	0.82172543	1.2841228	0	0.29508856	74.599998	37.299999	0.85240519	0.72192812	3.321928	4.321928	1.5655962	2.3442218	4.7883415	6.3056221	92.734268	148.40921	82.156509	187.42935	62.875	136.25	90.20652	159.22061	0	0	0	0	0	97.059509	29.416998	14.708499	54.267685	27.133842	0.049230091	5.8408322	0.036724582	0.2500667	3.4457548	2.9188821	3.0930762	2.0845656	2.2216396	1.1145234	1.3964902	0.45748779	0.81676239	0.19994889	0.45660728	0.043704011	0.19854119	0.007484135	0.11019545	0	169	432.375	88.75	246.25	61.25	187.75	51.375	165.625	42.5	146.875	35	107.5	22.75	59.75	10.5	30.25	1.8027756	0.5	2.236068	6.5	0.5	6.5192022	0.5	1	0.5	0.5	1	1.118034	-1.8139133	-2.0467517	-1.8040041	-2.0392938	-1.7981727	-2.0254707	-8.6692038	-5.25459	-8.590024	-5.2545552	-8.277813	-5.1517811	1.1391755	1.1657606	244.125	186.75	315.25	220.75	238.375	140.5	115.375	46.625	57.5	16.875	29.625	3.25	13	0.875	6	0	0.9653061	0.095872171	0.57664233	0.020377358	0.046273652	1.2561911	0.021907961	1.2327484	0.070161156	1.5230179	0.15811095	1.818468	0.20075423	2.0462432	0.077731222	1.5046934	0.18263082	0.83231711	0.29335725	0.59155208	0.013258922	0.71614516	0.014451661	2.1535623	0.00421687	3.2272201	0.009519744	3.9904416	0.030032147	4.3184867	0.12230505	5.2282104	0.10340643	5.6099572	0.11459297	0	1.0683491	1.2577461	190.83182	283.44354	203.875	356.5	604	671.125	430.125	351.5	266.875	154.625	123.375	50.375	59.125	18	29.625	3.375	13	0.875	6	0	359.875	484.375	114.875	130.75	28.5	14.125	8	3.75	1.625	1.125	0	0.125	0	0	90.033997	136.14999	29	120	4	11	22	46
Oxalic acid	2-nitrobenzamide	Yes	OP	O=C(O)C(=O)O	O=[N+]([O-])c1c(C(=O)N)cccc1	0.014	6.6256027	-36112.129	-54203.668	-104429.52	-251577.67	-172.35793	-6.9549298	-11.96173	-10.74602	11.96173	10.74602	-0.66562003	-1.1318901	8.0615864	20.926758	217.35225	322.53464	217.35225	322.53464	0	1	0	1	2	0	2	0	4	1	0	6	8	18	4	1	8	2	6	12	0	7	12	33.142502	1.5	1.8412502	2	7	0	0	0	2	6	0	0	2	4	3	0	0	0	3.1623106	2.5854459	-1.8785249	-2.1676178	-0.58676916	-0.58470666	0.57905567	0.64413494	2.0981886	2.2776952	-2.1905646	-2.4576108	-0.58810651	-0.50321871	0.52698046	0.70968896	1.7372078	2.3234222	-1.6478395	-1.8986244	-0.39689478	-0.43669635	0.69501513	0.78885633	2.2939186	2.5275078	4.1024141	8.1132421	1	2	0.2	0.16666667	0	6	7	18	2	2	5	12	1	2	1	2	0.2	0.16666667	5	10	0	0	5.1547008	9.1378279	2.7109237	6.0587096	1	3.809401	1.1547005	4.5604777	2.6427345	5.6258979	1.1054618	3.1589048	0.25	2.0773504	0.33333334	2.9831634	0	0	0	0	1.4319522	1.1898729	1.095884	0.86057937	3	5	48.134575	14.293278	3.596736	5.4124789	28.837526	-16.835554	30.595978	-5.8081474	1.37E-14	0.000129204	0	0	3.92E+08	2.29E+09	-6.9710064	-3.4751968	3.92E+08	2.29E+09	-16.842133	-17.98315	0.49355736	3.9738874	19.25811	12.146917	13.448302	10.71493	1.758453	11.027407	-0.68066704	-0.8160646	-0.48390445	-0.44559866	0.18590929	0.090237387	1.4889741	2.1032467	-0.94746238	-1.3703469	-0.50469357	-0.27061343	0.11814377	0.16303998	1.2112271	2.1583867	-0.40388164	-0.49122706	-0.25507605	-0.20506467	0.25944003	0.22058716	1.6775291	2.3523178	0	0.044073656	3.8660414	4.7687407	6.870471	7.1835566	0	2.3787475	-1.4084355	1.1213793	-0.50860763	1.1213793	0.053779669	-1.890115	0	0	2.1054642	5.4585238	1.7420304	4.2686186	-1.9974039	0	1.1712672	14	14	14	1.0182132	1	11.550633	0	6	10.083333	2.2222223	4.296875	3	2.4930749	4.1817598	6.4012899	1.4128889	2.5998101	1.734	1.4517874	0.98472703	1.3868449	4	5	2	2	0	0	-0.69999999	0.78200001	0.41778001	-2.4272299	1.8320227	6.4592452	-36290.059	-54342.645	-104409.39	-249873.31	-178.13696	3.5044701	-11.82475	-10.57882	11.82475	10.57882	0.23429	-1.26643	1.5560148	4.1123996	1	0.37059885	0.49915338	0.62940115	0.57900065	0	6	0	1	1	2	0	0	1.1538359	1.308681	-1.1538359	-1.308681	0.30870616	0.21652886	0.28033796	0.27942193	0	12.254904	0	21.089579	0	2.2085397	0	17.238026	20.648346	0	0	19.649082	29.416998	0	0	12.254904	0	24.509808	0	0	0	0	0	27.133842	47.497971	15.535081	6.6511192	0	0.54823142	0.46012035	0.5565449	0.46012035	0.33148324	1	0.45176858	0.53987968	0.44345507	0.53987968	0.12028533	0	89.555756	42.668922	90.913803	42.668922	54.14909	92.734268	73.798172	50.065342	72.440132	50.065342	19.649082	0.33333334	0.40000001	0.5	0.66666669	1.7401937	6.2563767	-33283.352	-48984.035	-101230.71	-243008.92	-176.51064	-19.508221	-11.69579	-10.04003	11.69579	10.04003	0.21510001	-1.21279	220.18225	851.1109	81.599297	408.85794	138.58296	474.26108	220.18225	819.10278	137.49469	407.45297	82.687569	407.30618	0	36.351753	92.734268	163.35393	92.734268	163.35393	2	3	0	1	1.5638241	2.2633994	0	1	0	0.083333336	-0.84439999	0.69370002	0	32.897186	15.490929	12.344399	47.724434	0	50.770454	50.935009	0	27.047791	0	0	0	0	0	70.572739	0	0	0	2.7567475	1.52716	4.1614299	47.724434	30.947832	0	0	50.770454	50.935009	0	3.185575	0	35.653934	0	70.572739	15.490929	5.2587838	0	0	1.6315342	1.9847109	0.82172543	1.6159436	0	0.41666481	74.599998	88.910004	0.85240519	0.65002245	3.321928	4.5849624	1.5655962	2.2819316	4.7883415	6.8899331	92.734268	163.35393	82.156509	193.05133	62.875	139.625	90.20652	166.9099	0	13.566921	0	17.742489	0	76.170105	29.416998	46.880581	54.267685	31.30941	0.049230091	5.0558538	0.036724582	0.123343	3.4457548	2.9921572	3.0930762	2.4681861	2.2216396	1.6658821	1.3964902	0.87965935	0.81676239	0.38592207	0.45660728	0.1280261	0.19854119	0.044424273	0.11019545	0.010351541	169	428.5	88.75	229.875	61.25	165.25	51.375	140	42.5	117.25	35	91.75	22.75	54	10.5	27.625	1.8027756	1.8708287	2.236068	0.5	0.5	1.5	0.5	0.70710677	0.5	0.5	1	0.5	-1.8139133	-2.2940843	-1.8040041	-2.2879503	-1.7981727	-2.2837274	-8.6692038	-6.5603542	-8.590024	-6.4750438	-8.277813	-6.4028258	1.1391755	1.168588	244.125	160.875	315.25	221.625	238.375	192.75	115.375	84.375	57.5	29.5	29.625	10.25	13	3.75	6	0.875	0.9653061	0.22163388	0.57664233	0.08392857	0.046273652	1.5142655	0.021907961	1.5502462	0.070161156	1.7583662	0.15811095	2.0697594	0.20075423	2.3855202	0.077731222	2.4948964	0.18263082	1.5629469	0.29335725	0.85627556	0.013258922	0.60167998	0.014451661	1.5141116	0.00421687	2.1461599	0.009519744	2.6936998	0.030032147	3.3766644	0.12230505	4.0972476	0.10340643	5.150949	0.11459297	4.9618278	1.0683491	1.2784475	190.83182	294.98669	203.875	377.125	604	801.875	430.125	509.625	266.875	278	123.375	108.25	59.125	36.625	29.625	11.75	13	3.75	6	0.875	359.875	641	114.875	288	28.5	85.25	8	23.875	1.625	7.125	0	1.5	0	0	90.033997	166.136	29	188	4	16	22	56
Oxalic acid	3-nitrobenzamide	No	OP	O=C(O)C(=O)O	O=[N+]([O-])c1cc(C(=O)N)ccc1	0.014	1.6988782	-36112.129	-54207.766	-104429.52	-243884.5	-172.35793	-11.21342	-11.96173	-10.84908	11.96173	10.84908	-0.66562003	-1.3331	8.0615864	20.926758	217.35225	323.77954	217.35225	323.77954	0	1	0	1	2	0	2	0	4	1	0	6	8	18	4	1	8	2	6	12	0	7	12	33.142502	1.5	1.8412502	2	7	0	0	0	2	6	0	0	2	4	3	0	0	0	3.1623106	2.4419808	-1.8785249	-2.173847	-0.58676916	-0.62150639	0.57905567	0.67570043	2.0981886	2.25317	-2.1905646	-2.4579301	-0.58810651	-0.55475259	0.52698046	0.71831417	1.7372078	2.3223822	-1.6478395	-1.8940754	-0.39689478	-0.46047983	0.69501513	0.82815611	2.2939186	2.5200059	4.1024141	8.1132421	1	2	0.2	0.16666667	0	6	7	18	2	2	5	12	1	2	1	2	0.2	0.16666667	5	10	0	0	5.1547008	9.1378279	2.7109237	6.0587096	1	3.809401	1.1547005	4.5604777	2.6427345	5.6090608	1.1054618	3.1529217	0.25	2.0713673	0.33333334	2.9663265	0	0	0	0	1.4319522	1.1782695	1.095884	0.86057937	3	6	48.134575	24.679375	3.596736	5.3885832	28.837526	-0.70969123	30.595978	8.9730453	1.37E-14	4.72E-14	0	0	3.92E+08	2.36E+12	-6.9710064	-2.6661816	3.92E+08	2.36E+12	-16.842133	-14.872872	0.49355736	3.9061027	19.25811	7.9298868	13.448302	6.411644	1.758453	9.6827364	-0.68066704	-0.81673664	-0.48390445	-0.45229775	0.18590929	0.10782415	1.4889741	2.0880406	-0.94746238	-1.3703321	-0.50469357	-0.30003044	0.11814377	0.17246847	1.2112271	2.1528516	-0.40388164	-0.49124217	-0.25507605	-0.21768905	0.25944003	0.22797954	1.6775291	2.3436308	0	0	3.8660414	4.8324347	6.870471	7.4588933	0	2.7959349	-1.4084355	1.0204688	-0.50860763	1.0204688	0.053779669	-1.8200525	0	0	2.1054642	5.452817	1.7420304	4.2678523	-1.9974039	0	1.1712672	14	14	14	1.0182132	1	11.550633	0	6	10.083333	2.2222223	4.296875	3	2.7777777	4.1817598	6.4012899	1.4128889	2.5998101	1.734	1.6175778	0.98472703	1.3868449	4	5	2	2	0	0	-0.69999999	0.82099998	0.41778001	-2.4272299	1.8320227	4.3118911	-36290.059	-54342.438	-104409.39	-242604.73	-178.13696	3.4693201	-11.82475	-10.63514	11.82475	10.63514	0.23429	-1.46163	1.5560148	4.1086617	1	0.37059885	0.24669982	0.62940115	0.75330019	0	6	0	1	1	2	0	0	1.1538359	1.2539902	-1.1538359	-1.2539902	0.30870616	0.21679081	0.28033796	0.2917538	0	26.718348	0	21.089579	0	0	0	17.238026	20.648346	12.949531	0	6.6995511	29.416998	0	0	12.254904	0	12.254904	0	0	0	0	0	27.133842	47.497971	15.535081	6.6511192	0	0.54823142	0.46012035	0.48152435	0.46012035	0.33148324	1	0.45176858	0.53987968	0.51847565	0.53987968	0.12028533	0	89.555756	42.668922	78.658897	42.668922	54.14909	92.734268	73.798172	50.065342	84.69503	50.065342	19.649082	0.33333334	0.5	0.5	1	1.7401937	1.7068863	-33283.352	-48986.438	-101230.71	-236079.95	-176.51064	-22.33033	-11.69579	-10.13313	11.69579	10.13313	0.21510001	-1.4018	220.18225	1092.3618	81.599297	269.48547	138.58296	822.8764	220.18225	1092.3618	137.49469	646.61633	82.687569	445.74557	0	0	92.734268	163.35393	92.734268	163.35393	2	3	0	1	1.5638241	2.5641971	0	1	0	0.83333331	-0.84439999	0.69370002	0	32.897186	15.490929	12.344399	47.724434	0	50.770454	50.935009	0	27.047791	0	0	0	0	0	70.572739	0	0	0	2.7567475	1.52716	4.1614299	47.724434	30.947832	0	0	50.770454	50.935009	0	3.185575	0	35.653934	0	70.572739	15.490929	5.2587838	0	0	1.6315342	2.1412246	0.82172543	1.5986793	0	0	74.599998	88.910004	0.85240519	0.65002245	3.321928	4.5849624	1.5655962	2.4735358	4.7883415	6.8644905	92.734268	163.35393	82.156509	193.05133	62.875	141	90.20652	166.01479	0	13.566921	0	17.742489	0	76.170105	29.416998	46.880581	54.267685	31.30941	0.049230091	3.694813	0.036724582	0.1511718	3.4457548	3.0448763	3.0930762	2.6669593	2.2216396	1.9885854	1.3964902	0.75326246	0.81676239	0.33807263	0.45660728	0.13816914	0.19854119	0.053839933	0.11019545	0.010915558	169	475.625	88.75	274.75	61.25	193.25	51.375	153	42.5	122.875	35	99.375	22.75	74.375	10.5	50.125	1.8027756	0.5	2.236068	0.5	0.5	0.70710677	0.5	0.5	0.5	0.70710677	1	0.5	-1.8139133	-2.3575728	-1.8040041	-2.3566287	-1.7981727	-2.3411868	-8.6692038	-6.4468808	-8.590024	-6.4282165	-8.277813	-6.37819	1.1391755	1.1805631	244.125	194.25	315.25	262.125	238.375	204.875	115.375	71.375	57.5	27.5	29.625	10.875	13	4.125	6	0.875	0.9653061	0.17464425	0.57664233	0.080065362	0.046273652	0.57567871	0.021907961	0.5267629	0.070161156	0.5408482	0.15811095	0.61664093	0.20075423	0.73467475	0.077731222	0.62274456	0.18263082	0.22062442	0.29335725	0.32326806	0.013258922	0.50560689	0.014451661	0.78861183	0.00421687	1.1112779	0.009519744	2.2359369	0.030032147	3.1721296	0.12230505	4.4620953	0.10340643	4.9775376	0.11459297	5.9688025	1.0683491	1.2664576	190.83182	298.47034	203.875	378	604	851.875	430.125	552.25	266.875	288	123.375	93.125	59.125	33.75	29.625	12.25	13	4.125	6	0.875	359.875	657.625	114.875	290.125	28.5	83.125	8	21.75	1.625	6.25	0	1.375	0	0	90.033997	166.136	29	197	4	15	22	56
Oxalic acid	4-nitrobenzamide	Yes	OP	O=C(O)C(=O)O	O=[N+]([O-])c1ccc(C(=O)N)cc1	0.014	4.8000274	-36112.129	-54207.488	-104429.52	-241813.5	-172.35793	-10.93392	-11.96173	-10.79514	11.96173	10.79514	-0.66562003	-1.4876699	8.0615864	20.926758	217.35225	324.35437	217.35225	324.35437	0	1	0	1	2	0	2	0	4	1	0	6	8	18	4	1	8	2	6	12	0	7	12	33.142502	1.5	1.8412502	2	7	0	0	0	2	6	0	0	2	4	3	0	0	0	3.1623106	2.3313606	-1.8785249	-2.1757815	-0.58676916	-0.64740723	0.57905567	0.69959992	2.0981886	2.2460606	-2.1905646	-2.4579799	-0.58810651	-0.56862271	0.52698046	0.73025155	1.7372078	2.3220718	-1.6478395	-1.8926876	-0.39689478	-0.48018011	0.69501513	0.85949534	2.2939186	2.5178497	4.1024141	8.1132421	1	2	0.2	0.16666667	0	6	7	18	2	2	5	12	1	2	1	2	0.2	0.16666667	5	10	0	0	5.1547008	9.1378279	2.7109237	6.0587096	1	3.809401	1.1547005	4.5604777	2.6427345	5.6090608	1.1054618	3.1529217	0.25	2.0713673	0.33333334	2.9663265	0	0	0	0	1.4319522	1.1761841	1.095884	0.86057937	3	7	48.134575	30.504381	3.596736	5.3559251	28.837526	5.5444455	30.595978	15.26415	1.37E-14	9.53E-15	0	0	3.92E+08	7.41E+09	-6.9710064	-2.7887733	3.92E+08	7.41E+09	-16.842133	-15.445604	0.49355736	3.9600785	19.25811	7.9010439	13.448302	5.9242277	1.758453	9.7197046	-0.68066704	-0.81670791	-0.48390445	-0.4464919	0.18590929	0.11016829	1.4889741	2.0816998	-0.94746238	-1.37033	-0.50469357	-0.30069253	0.11814377	0.17799145	1.2112271	2.1499765	-0.40388164	-0.49113113	-0.25507605	-0.22696163	0.25944003	0.23406	1.6775291	2.3393211	0	0	3.8660414	4.8434176	6.870471	7.5103564	0	2.8808727	-1.4084355	1.0043944	-0.50860763	1.0043944	0.053779669	-1.8078282	0	0	2.1054642	5.4564285	1.7420304	4.2683372	-1.9974039	0	1.1712672	14	14	14	1.0182132	1	11.550633	0	6	10.083333	2.2222223	4.296875	3	2.7777777	4.1817598	6.4012899	1.4128889	2.5998101	1.734	1.6175778	0.98472703	1.3868449	4	5	2	2	0	0	-0.69999999	0.78399998	0.41778001	-2.4272299	1.8320227	4.4349551	-36290.059	-54344.547	-104409.39	-240511.95	-178.13696	1.3591599	-11.82475	-10.57996	11.82475	10.57996	0.23429	-1.35111	1.5560148	4.1086617	1	0.37059885	0.13974147	0.62940115	0.86025852	0	6	0	1	1	2	0	0	1.1538359	1.2364148	-1.1538359	-1.2364148	0.30870616	0.21931531	0.28033796	0.29590288	0	26.718348	0	21.089579	0	0	0	17.238026	20.648346	12.949531	0	6.6995511	29.416998	0	0	24.509808	0	0	0	0	0	0	0	27.133842	47.497971	15.535081	6.6511192	0	0.54823142	0.46012035	0.48152435	0.46012035	0.33148324	1	0.45176858	0.53987968	0.51847565	0.53987968	0.12028533	0	89.555756	42.668922	78.658897	42.668922	54.14909	92.734268	73.798172	50.065342	84.69503	50.065342	19.649082	0.33333334	0.42857143	0.5	0.75	1.7401937	4.4665523	-33283.352	-48985.449	-101230.71	-233897.09	-176.51064	-21.339161	-11.69579	-10.20824	11.69579	10.20824	0.21510001	-1.60325	220.18225	1222.7729	81.599297	170.87209	138.58296	1051.9009	220.18225	1222.7729	137.49469	352.40723	82.687569	870.36572	0	0	92.734268	163.35393	92.734268	163.35393	2	4	0	1	1.5638241	2.7129455	0	1	0	0.083333336	-0.84439999	0.69370002	0	32.897186	15.490929	12.344399	47.724434	0	50.770454	50.935009	0	27.047791	0	0	0	0	0	70.572739	0	0	0	2.7567475	1.52716	4.1614299	47.724434	30.947832	0	0	50.770454	50.935009	0	3.185575	0	35.653934	0	70.572739	15.490929	5.2587838	0	0	1.6315342	2.401618	0.82172543	1.3493451	0	0	74.599998	88.910004	0.85240519	0.65002245	3.321928	4.5849624	1.5655962	2.6133058	4.7883415	6.8320513	92.734268	163.35393	82.156509	193.05133	62.875	141.25	90.20652	164.69667	0	13.566921	0	17.742489	0	76.170105	29.416998	46.880581	54.267685	31.30941	0.049230091	3.5784836	0.036724582	0.16889441	3.4457548	3.1004405	3.0930762	2.827431	2.2216396	2.2697856	1.3964902	0.70395321	0.81676239	0.27885354	0.45660728	0.09179344	0.19854119	0.040896963	0.11019545	0.007388825	169	465.875	88.75	272.5	61.25	188.875	51.375	143.25	42.5	110.375	35	86.625	22.75	71.375	10.5	52.5	1.8027756	0.5	2.236068	0.5	0.5	1	0.5	0.5	0.5	0.5	1	0.70710677	-1.8139133	-2.3218033	-1.8040041	-2.3133585	-1.7981727	-2.3071356	-8.6692038	-6.5177035	-8.590024	-6.3663292	-8.277813	-6.2670679	1.1391755	1.180208	244.125	196.25	315.25	284.5	238.375	231.75	115.375	61.625	57.5	22.25	29.625	7	13	2.875	6	0.75	0.9653061	0.1482462	0.57664233	0.05322862	0.046273652	0.46934873	0.021907961	0.40426195	0.070161156	0.34260961	0.15811095	0.26820734	0.20075423	0.24410039	0.077731222	0.33411768	0.18263082	0.30066925	0.29335725	0.34473112	0.013258922	0.38709337	0.014451661	0.38656434	0.00421687	0.47702849	0.009519744	1.8248966	0.030032147	3.3124638	0.12230505	5.7887697	0.10340643	6.4371548	0.11459297	6.2822728	1.0683491	1.2640395	190.83182	297.06348	203.875	375.5	604	879	430.125	598.375	266.875	310.875	123.375	80.875	59.125	28	29.625	7.625	13	2.875	6	0.75	359.875	682.75	114.875	313.875	28.5	79.125	8	19.25	1.625	5.75	0	0.625	0	0	90.033997	166.136	29	206	4	15	22	56
Oxalic acid	2-hydroxybenzamide	Yes	OP	O=C(O)C(=O)O	O=C(N)c1c(O)cccc1	0.014	3.8896804	-36112.129	-42444.27	-104429.52	-186099.22	-172.35793	-62.451	-11.96173	-9.2981997	11.96173	9.2981997	-0.66562003	-0.26249	8.0615864	19.691551	217.35225	304.73099	217.35225	304.73099	0	1	0	1	2	0	2	0	4	2	0	6	8	17	4	2	8	4	6	10	0	6	12	28.183899	1.5	1.6578765	2	7	0	0	0	2	7	0	0	1	4	2	0	0	0	3.1623106	2.4522195	-1.8785249	-2.2027767	-0.58676916	-0.65055907	0.57905567	0.69603491	2.0981886	2.2059813	-2.1905646	-2.4557157	-0.58810651	-0.58408511	0.52698046	0.73457515	1.7372078	2.3302615	-1.6478395	-1.8849934	-0.39689478	-0.47917178	0.69501513	0.85186768	2.2939186	2.5167747	4.1024141	7.950449	1	1	0.2	0.1	0	6	7	17	2	1	5	10	1	2	1	1	0.2	0.1	5	10	0	0	5.1547008	7.5604777	2.7109237	5.2422132	1	3.809401	1.1547005	4.5604777	2.6427345	4.7152143	1.1054618	2.7937562	0.25	2.0773504	0.33333334	2.9831634	0	0	0	0	1.4319522	1.0745387	1.095884	0.77186263	3	5	48.134575	2.1701744	3.596736	3.8158994	28.837526	-18.695351	30.595978	-14.114732	1.37E-14	-9.68E-08	0	0	3.92E+08	6.13E+11	-6.9710064	-1.8096623	3.92E+08	6.13E+11	-16.842133	-14.03807	0.49355736	4.2734489	19.25811	10.281421	13.448302	8.1955576	1.758453	4.5806184	-0.68066704	-0.81692779	-0.48390445	-0.45078516	0.18590929	0.11772886	1.4889741	2.0157318	-0.94746238	-1.3703424	-0.50469357	-0.31586617	0.11814377	0.16726157	1.2112271	2.1292465	-0.40388164	-0.43142635	-0.25507605	-0.22720179	0.25944003	0.24721609	1.6775291	2.3062906	0	0.033031844	3.8660414	2.7533557	6.870471	8.1365528	0	1.5079808	-1.4084355	0.55775636	-0.50860763	0.54074097	0.053779669	-1.0849361	0	0	2.1054642	4.4700727	1.7420304	3.7937014	-1.9974039	-0.17911328	1.1712672	7.6611552	14	14	1.0182132	1.6000682	11.550633	0.11766513	6	8.1000004	2.2222223	3.4082839	3	1.9911112	4.1817598	5.2554688	1.4128889	2.0894046	1.734	1.1643749	0.98472703	1.09808	4	3	2	3	0	0	-0.69999999	0.53899997	0.41778001	-1.27505	1.8320227	3.0096235	-36290.059	-42560.477	-104409.39	-185013.75	-178.13696	-61.48032	-11.82475	-9.22682	11.82475	9.22682	0.23429	-0.25106999	1.5560148	3.7460229	0	0.37059885	0.34968573	0.62940115	0.70147949	0	6	0	1	1	1	0	0	1.1538359	1.1908956	-1.1538359	-1.1908956	0.30870616	0.21159612	0.28033796	0.3071546	0	0	0	27.728603	0	0	0	17.238026	20.648346	10.324173	0	12.949531	29.416998	0	0	24.509808	0	24.509808	0	0	0	0	0	27.133842	13.566921	15.535081	14.418659	0	0.64708531	0.46012035	0.53017259	0.46012035	0.19267774	1	0.35291472	0.53987968	0.46982741	0.53987968	0.16023697	0	93.986244	42.668922	77.005196	42.668922	27.98558	92.734268	51.259285	50.065342	68.240334	50.065342	23.273705	0.33333334	0.40000001	0.5	0.66666669	1.7401937	3.7320609	-33283.352	-38898.391	-101230.71	-181160.22	-176.51064	-60.322788	-11.69579	-9.3098297	11.69579	9.3098297	0.21510001	-0.30709001	220.18225	631.0509	81.599297	215.16501	138.58296	431.62714	220.18225	615.30969	137.49469	245.57936	82.687569	367.08542	0	18.386112	92.734268	145.24553	92.734268	145.24553	2	3	0	0	1.5638241	2.1451285	0	1	0	0.80000001	-0.84439999	0.49110001	0	58.282413	15.490929	5.2587838	47.724434	0	50.770454	0	0	27.047791	0	0	0	0	0	70.572739	0	0	0	5.2434282	1.52716	3.6624701	47.724434	23.862217	0	25.385227	50.770454	0	0	8.4290028	0	32.897186	0	70.572739	15.490929	5.2587838	0	0	1.6315342	2.0326231	0.82172543	1.4519049	0	0.36942244	74.599998	63.32	0.85240519	0.72192812	3.321928	4.321928	1.5655962	2.1508632	4.7883415	6.3392239	92.734268	145.24553	82.156509	177.67151	62.875	127.625	90.20652	151.4581	0	13.566921	0	17.742489	0	73.901039	29.416998	12.949531	54.267685	44.876331	0.049230091	4.5806756	0.036724582	0.12456848	3.4457548	3.0559583	3.0930762	2.4315512	2.2216396	1.4358132	1.3964902	0.78242755	0.81676239	0.39143828	0.45660728	0.14135075	0.19854119	0.045144577	0.11019545	0.010051499	169	376.75	88.75	211.125	61.25	154	51.375	135.75	42.5	117.625	35	95.25	22.75	53.125	10.5	23.5	1.8027756	0.5	2.236068	0.5	0.5	0.70710677	0.5	0.5	0.5	0.70710677	1	0.5	-1.8139133	-2.2211437	-1.8040041	-2.2143619	-1.7981727	-2.207124	-8.6692038	-6.5745268	-8.590024	-6.5252652	-8.277813	-6.4645014	1.1391755	1.1542665	244.125	170.375	315.25	202	238.375	137.5	115.375	64.75	57.5	27.875	29.625	9.75	13	3.375	6	0.875	0.9653061	0.22808442	0.57664233	0.080110498	0.046273652	1.462903	0.021907961	1.3723232	0.070161156	1.568203	0.15811095	1.8491687	0.20075423	2.0280559	0.077731222	1.9423763	0.18263082	1.0128306	0.29335725	0.58150959	0.013258922	0.67278636	0.014451661	1.6649978	0.00421687	2.3938844	0.009519744	2.7805481	0.030032147	3.0448198	0.12230505	3.8510437	0.10340643	5.2324581	0.11459297	5.078651	1.0683491	1.2449766	190.83182	269.58337	203.875	335.625	604	728.75	430.125	437.5	266.875	221.375	123.375	91	59.125	35.125	29.625	10.875	13	3.375	6	0.875	359.875	558.375	114.875	235.5	28.5	83.875	8	26.25	1.625	7.25	0	1.125	0	0	90.033997	137.138	29	114	4	12	22	46
Oxalic acid	4-hydroxybenzamide	Yes	OP	O=C(O)C(=O)O	O=C(N)c1ccc(O)cc1	0.014	2.4667902	-36112.129	-42442.207	-104429.52	-181896.86	-172.35793	-60.39048	-11.96173	-9.4400101	11.96173	9.4400101	-0.66562003	-0.2448	8.0615864	19.691551	217.35225	304.56046	217.35225	304.56046	0	1	0	1	2	0	2	0	4	2	0	6	8	17	4	2	8	4	6	10	0	6	12	28.183899	1.5	1.6578765	2	7	0	0	0	2	7	0	0	1	4	2	0	0	0	3.1623106	2.3101141	-1.8785249	-2.201519	-0.58676916	-0.66262192	0.57905567	0.69965345	2.0981886	2.1946325	-2.1905646	-2.4577262	-0.58810651	-0.59936774	0.52698046	0.76334256	1.7372078	2.3288004	-1.6478395	-1.8815364	-0.39689478	-0.48963791	0.69501513	0.8535735	2.2939186	2.5106704	4.1024141	7.950449	1	1	0.2	0.1	0	6	7	17	2	1	5	10	1	2	1	1	0.2	0.1	5	10	0	0	5.1547008	7.5604777	2.7109237	5.2422132	1	3.809401	1.1547005	4.5604777	2.6427345	4.6983771	1.1054618	2.7877734	0.25	2.0713673	0.33333334	2.9663265	0	0	0	0	1.4319522	1.0651495	1.095884	0.77186263	3	6	48.134575	1.1548611	3.596736	3.8026736	28.837526	-19.90638	30.595978	-14.8869	1.37E-14	-9.10E-15	0	0	3.92E+08	4.59E+09	-6.9710064	-1.9877877	3.92E+08	4.59E+09	-16.842133	-16.98628	0.49355736	4.3589072	19.25811	6.0690908	13.448302	7.8801799	1.758453	5.0194798	-0.68066704	-0.81690359	-0.48390445	-0.46728563	0.18590929	0.1303679	1.4889741	2.0074322	-0.94746238	-1.3703295	-0.50469357	-0.33330122	0.11814377	0.16353467	1.2112271	2.1231315	-0.40388164	-0.4320704	-0.25507605	-0.23780872	0.25944003	0.26457673	1.6775291	2.3000646	0	0	3.8660414	2.8099585	6.870471	8.1847572	0	1.7553785	-1.4084355	0.51300567	-0.50860763	0.50539142	0.053779669	-1.0513862	0	0	2.1054642	4.4669895	1.7420304	3.7932873	-1.9974039	-0.074717127	1.1712672	8.0928545	14	14	1.0182132	1.3043088	11.550633	0.046295639	6	8.1000004	2.2222223	3.4082839	3	2.2857144	4.1817598	5.2554688	1.4128889	2.0894046	1.734	1.336655	0.98472703	1.09808	4	3	2	3	0	0	-0.69999999	0.54100001	0.41778001	-1.27505	1.8320227	2.6091383	-36290.059	-42557.301	-104409.39	-181207.13	-178.13696	-58.82032	-11.82475	-9.2710896	11.82475	9.2710896	0.23429	-0.41249999	1.5560148	3.7422845	0	0.37059885	0.17250219	0.62940115	0.82749778	0	6	0	1	1	1	0	0	1.1538359	1.1499745	-1.1538359	-1.1499745	0.30870616	0.21696487	0.28033796	0.31814507	0	2.2085397	0	25.520063	0	0	0	17.238026	20.648346	23.273705	0	0	29.416998	0	0	49.019615	0	0	0	0	0	0	0	27.133842	13.566921	15.535081	14.418659	0	0.64708531	0.46012035	0.53017259	0.46012035	0.19267774	1	0.35291472	0.53987968	0.46982741	0.53987968	0.16023697	0	93.986244	42.668922	77.005196	42.668922	27.98558	92.734268	51.259285	50.065342	68.240334	50.065342	23.273705	0.33333334	0.5	0.5	1	1.7401937	2.6525288	-33283.352	-38897.949	-101230.71	-176888.45	-176.51064	-59.891529	-11.69579	-9.4503202	11.69579	9.4503202	0.21510001	-0.33405	220.18225	771.78412	81.599297	133.13446	138.58296	638.64972	220.18225	771.78412	137.49469	232.62904	82.687569	539.15509	0	0	92.734268	145.24553	92.734268	145.24553	2	3	0	0	1.5638241	2.3722968	0	1	0	0.80000001	-0.84439999	0.49110001	0	58.282413	15.490929	5.2587838	47.724434	0	50.770454	0	0	27.047791	0	0	0	0	0	70.572739	0	0	0	5.2434282	1.52716	3.6624701	47.724434	23.862217	0	25.385227	50.770454	0	0	8.4290028	0	32.897186	0	70.572739	15.490929	5.2587838	0	0	1.6315342	2.2811782	0.82172543	1.3244445	0	0	74.599998	63.32	0.85240519	0.72192812	3.321928	4.321928	1.5655962	2.3442218	4.7883415	6.3056221	92.734268	145.24553	82.156509	177.67151	62.875	128.75	90.20652	151.72018	0	13.566921	0	17.742489	0	73.901039	29.416998	12.949531	54.267685	44.876331	0.049230091	3.1693769	0.036724582	0.14660178	3.4457548	3.1302712	3.0930762	2.7731299	2.2216396	1.6676271	1.3964902	0.70472854	0.81676239	0.31393161	0.45660728	0.10489894	0.19854119	0.042204056	0.11019545	0.005407197	169	385.875	88.75	224.75	61.25	160.625	51.375	130.75	42.5	107.25	35	88.375	22.75	63.875	10.5	36.25	1.8027756	2.0615528	2.236068	2.236068	0.5	0.5	0.5	0.5	0.5	0.5	1	0.70710677	-1.8139133	-2.0701549	-1.8040041	-2.0639992	-1.7981727	-2.0584099	-8.6692038	-6.2391572	-8.590024	-6.1932583	-8.277813	-6.0607018	1.1391755	1.1636132	244.125	182.5	315.25	226.5	238.375	145.75	115.375	52	57.5	23.625	29.625	8.5	13	3.375	6	0.625	0.9653061	0.18832685	0.57664233	0.070745699	0.046273652	0.4272157	0.021907961	0.44155416	0.070161156	0.49758145	0.15811095	0.53041881	0.20075423	0.52117985	0.077731222	0.46271065	0.18263082	0.278988	0.29335725	0.59329468	0.013258922	0.40512177	0.014451661	0.67505395	0.00421687	1.2627724	0.009519744	1.8525373	0.030032147	2.6920204	0.12230505	4.7330136	0.10340643	5.6137309	0.11459297	5.6866541	1.0683491	1.2339022	190.83182	271.29379	203.875	334.75	604	765.875	430.125	486.625	266.875	226.375	123.375	75	59.125	30.25	29.625	9.25	13	3.375	6	0.625	359.875	583.375	114.875	260.125	28.5	80.625	8	23	1.625	6.625	0	0.75	0	0	90.033997	137.138	29	120	4	11	22	46
Oxalic acid	3-fluorobenzamide	Yes	OP	O=C(O)C(=O)O	Fc1cc(C(=O)N)ccc1	0.014	4.4164662	-36112.129	-45919.102	-104429.52	-185219.08	-172.35793	-60.394169	-11.96173	-9.8544302	11.96173	9.8544302	-0.66562003	-0.41973001	8.0615864	18.779758	217.35225	302.57086	217.35225	302.57086	0	1	0	1	2	0	2	0	4	1	0	6	8	16	4	1	8	2	6	10	0	7	12	28.838741	1.5	1.8024213	2	7	0	0	1	2	6	0	0	1	4	1	0	0	0	3.1623106	2.3725212	-1.8785249	-2.1795719	-0.58676916	-0.68838459	0.57905567	0.68023324	2.0981886	2.1964631	-2.1905646	-2.4584787	-0.58810651	-0.51509184	0.52698046	0.77546245	1.7372078	2.2551029	-1.6478395	-1.8710064	-0.39689478	-0.49955964	0.69501513	0.85429859	2.2939186	2.4999037	4.1024141	8.0602417	1	1	0.2	0.1	0	6	7	16	2	1	5	10	1	2	1	1	0.2	0.1	5	9	0	0	5.1547008	7.5604777	2.7109237	5.1729641	1	3.809401	1.1547005	4.5604777	2.6427345	4.6983771	1.1054618	2.7531488	0.25	2.0713673	0.33333334	2.9663265	0	0	0	0	1.4319522	1.1108104	1.095884	0.80752075	3	5	48.134575	1.4656918	3.596736	3.8225718	28.837526	-17.946651	30.595978	-13.723841	1.37E-14	0.000605328	0	0	3.92E+08	1.47E+10	-6.9710064	-1.1501082	3.92E+08	1.47E+10	-16.842133	-11.24796	0.49355736	3.8103621	19.25811	4.6808038	13.448302	7.5559936	1.758453	4.2228112	-0.68066704	-0.81678796	-0.48390445	-0.44621044	0.18590929	0.073166974	1.4889741	1.9877093	-0.94746238	-1.3703325	-0.50469357	-0.25552505	0.11814377	0.21281806	1.2112271	2.0563865	-0.40388164	-0.42886415	-0.25507605	-0.21586189	0.25944003	0.19327648	1.6775291	2.2691174	0	0.013010414	3.8660414	2.3481956	6.870471	6.7825165	0	2.1605244	-1.4084355	1.0793904	-0.50860763	1.0793904	0.053779669	-1.4772167	0	0	2.1054642	4.4066896	1.7420304	3.6452587	-1.9974039	0	1.1712672	14	14	14	1.0182132	1	11.550633	0	6	8.1000004	2.2222223	3.4082839	3	2.2857144	4.1817598	5.1411953	1.4128889	2.0375628	1.734	1.3000227	0.98472703	1.0475509	4	2	2	2	0	0	-0.69999999	1.039	0.41778001	-1.93198	1.8320227	3.6127582	-36290.059	-45854.246	-104409.39	-184585.7	-178.13696	-60.72636	-11.82475	-9.78195	11.82475	9.78195	0.23429	-0.53845	1.5560148	3.6606224	0	0.37059885	0.25841072	0.62940115	0.75827903	0	6	0	1	1	1	0	0	1.1538359	0.98730266	-1.1538359	-0.98730266	0.30870616	0.25279963	0.28033796	0.37056294	0	2.2085397	0	17.061544	0	9.0208454	0	17.238026	20.648346	12.949531	0	0	29.416998	0	0	36.764713	0	12.254904	0	0	0	0	11.908636	27.133842	13.566921	15.535081	6.6511192	0	0.67716181	0.46012035	0.58117402	0.46012035	0.23009294	1	0.32283816	0.53987968	0.41882598	0.53987968	0.092745222	0	94.548569	42.668922	81.146294	42.668922	32.126675	92.734268	45.076206	50.065342	58.478485	50.065342	12.949531	0.33333334	0.40000001	0.5	0.66666669	1.7401937	4.1265817	-33283.352	-41918.426	-101230.71	-178435.5	-176.51064	-57.612	-11.69579	-9.90271	11.69579	9.90271	0.21510001	-0.47849	220.18225	742.46002	81.599297	190.27182	138.58296	558.33264	220.18225	736.31555	137.49469	334.21799	82.687569	397.04257	0	11.199457	92.734268	139.62477	92.734268	139.62477	2	3	0	0	1.5638241	2.3100836	0	1	0	0.1	-0.84439999	0.92460001	0	32.897186	15.490929	5.2587838	47.724434	9.1210184	50.770454	0	0	27.047791	0	0	0	0	0	70.572739	0	0	0	14.960114	1.52716	3.4917901	47.724434	23.862217	0	14.960114	50.770454	9.1210184	0	3.185575	0	32.897186	0	70.572739	15.490929	5.2587838	0	0	1.6315342	2.0998321	0.82172543	1.3622534	0	0.23951356	74.599998	43.09	0.85240519	0.72192812	3.321928	4.321928	1.5655962	2.2245147	4.7883415	6.3255587	92.734268	139.62477	82.156509	172.29155	62.875	125.25	90.20652	149.68489	0	13.566921	0	17.742489	0	86.372002	29.416998	12.949531	54.267685	31.30941	0.049230091	4.9249148	0.036724582	0.14684255	3.4457548	3.0816863	3.0930762	2.5808988	2.2216396	1.7375124	1.3964902	0.71154869	0.81676239	0.27687454	0.45660728	0.11850154	0.19854119	0.04018487	0.11019545	0.00894129	169	349.125	88.75	195.875	61.25	139.125	51.375	116.375	42.5	95.625	35	76.125	22.75	45.625	10.5	25.625	1.8027756	0.5	2.236068	0.5	0.5	0.70710677	0.5	0.5	0.5	0.70710677	1	0.5	-1.8139133	-2.1330264	-1.8040041	-2.1328228	-1.7981727	-2.1126509	-8.6692038	-6.7033072	-8.590024	-6.5436726	-8.277813	-6.3851299	1.1391755	1.1535875	244.125	182.5	315.25	240.875	238.375	171.875	115.375	54	57.5	19.375	29.625	8.5	13	3.125	6	0.75	0.9653061	0.1868823	0.57664233	0.081632651	0.046273652	1.1817287	0.021907961	1.1879597	0.070161156	1.3527604	0.15811095	1.6029252	0.20075423	1.7755625	0.077731222	1.6766498	0.18263082	1.1896778	0.29335725	1.0805539	0.013258922	0.77492368	0.014451661	1.2737231	0.00421687	1.7210966	0.009519744	2.9694695	0.030032147	4.2259054	0.12230505	4.9202313	0.10340643	5.6075969	0.11459297	5.4369473	1.0683491	1.2415198	190.83182	267.61554	203.875	332.25	604	726.875	430.125	466	266.875	238.875	123.375	75.375	59.125	26	29.625	9.5	13	3.125	6	0.75	359.875	544.375	114.875	225.125	28.5	67	8	21.375	1.625	6.625	0	1	0	0	90.033997	139.129	29	117	4	11	22	46
Oxalic acid	4-fluorobenzamide	Yes	OP	O=C(O)C(=O)O	Fc1ccc(C(=O)N)cc1	0.014	3.203939	-36112.129	-45919.805	-104429.52	-184524.64	-172.35793	-61.094421	-11.96173	-9.86199	11.96173	9.86199	-0.66562003	-0.46634001	8.0615864	18.779758	217.35225	303.58441	217.35225	303.58441	0	1	0	1	2	0	2	0	4	1	0	6	8	16	4	1	8	2	6	10	0	7	12	28.838741	1.5	1.8024213	2	7	0	0	1	2	6	0	0	1	4	1	0	0	0	3.1623106	2.3101141	-1.8785249	-2.1809549	-0.58676916	-0.64028955	0.57905567	0.70537823	2.0981886	2.1939373	-2.1905646	-2.4582746	-0.58810651	-0.53807992	0.52698046	0.80591482	1.7372078	2.2552028	-1.6478395	-1.870954	-0.39689478	-0.49986199	0.69501513	0.85431087	2.2939186	2.4999866	4.1024141	8.0602417	1	1	0.2	0.1	0	6	7	16	2	1	5	10	1	2	1	1	0.2	0.1	5	9	0	0	5.1547008	7.5604777	2.7109237	5.1729641	1	3.809401	1.1547005	4.5604777	2.6427345	4.6983771	1.1054618	2.7531488	0.25	2.0713673	0.33333334	2.9663265	0	0	0	0	1.4319522	1.118625	1.095884	0.80752075	3	6	48.134575	7.1345716	3.596736	3.7964928	28.837526	-12.210882	30.595978	-7.9921207	1.37E-14	0.000320187	0	0	3.92E+08	1.98E+09	-6.9710064	-1.1568439	3.92E+08	1.98E+09	-16.842133	-11.132439	0.49355736	3.8902905	19.25811	4.6158848	13.448302	7.439589	1.758453	4.2187614	-0.68066704	-0.81678236	-0.48390445	-0.42274049	0.18590929	0.083852582	1.4889741	1.9866716	-0.94746238	-1.370327	-0.50469357	-0.26386139	0.11814377	0.19742072	1.2112271	2.0564928	-0.40388164	-0.42888248	-0.25507605	-0.21605732	0.25944003	0.19305076	1.6775291	2.2691667	0	0.012737607	3.8660414	2.3620028	6.870471	6.818965	0	2.2499313	-1.4084355	1.068455	-0.50860763	1.068455	0.053779669	-1.4678738	0	0	2.1054642	4.4143071	1.7420304	3.6462815	-1.9974039	0	1.1712672	14	14	14	1.0182132	1	11.550633	0	6	8.1000004	2.2222223	3.4082839	3	2.2857144	4.1817598	5.1411953	1.4128889	2.0375628	1.734	1.3000227	0.98472703	1.0475509	4	2	2	2	0	0	-0.69999999	1.002	0.41778001	-1.93198	1.8320227	2.9925811	-36290.059	-45854.699	-104409.39	-183894.05	-178.13696	-61.112549	-11.82475	-9.8385401	11.82475	9.8385401	0.23429	-0.58873999	1.5560148	3.6606224	0	0.37059885	0.16856758	0.62940115	0.84480917	0	6	0	1	1	1	0	0	1.1538359	0.98409289	-1.1538359	-0.98409289	0.30870616	0.25353727	0.28033796	0.37177253	0	2.2085397	0	17.061544	0	9.0208454	0	17.238026	20.648346	12.949531	0	0	29.416998	0	0	49.019615	0	0	0	0	0	0	11.908636	27.133842	13.566921	15.535081	6.6511192	0	0.67716181	0.46012035	0.58117402	0.46012035	0.23009294	1	0.32283816	0.53987968	0.41882598	0.53987968	0.092745222	0	94.548569	42.668922	81.146294	42.668922	32.126675	92.734268	45.076206	50.065342	58.478485	50.065342	12.949531	0.33333334	0.5	0.5	1	1.7401937	3.1406932	-33283.352	-41918.805	-101230.71	-177800.31	-176.51064	-57.989578	-11.69579	-9.8834496	11.69579	9.8834496	0.21510001	-0.49904999	220.18225	792.63965	81.599297	132.72563	138.58296	665.1803	220.18225	787.37335	137.49469	650.1153	82.687569	111.38602	0	31.1383	92.734268	139.62477	92.734268	139.62477	2	3	0	0	1.5638241	2.3868716	0	1	0	0.80000001	-0.84439999	0.92460001	0	32.897186	15.490929	5.2587838	47.724434	9.1210184	50.770454	0	0	27.047791	0	0	0	0	0	70.572739	0	0	0	14.960114	1.52716	3.4917901	47.724434	23.862217	0	14.960114	50.770454	9.1210184	0	3.185575	0	32.897186	0	70.572739	15.490929	5.2587838	0	0	1.6315342	2.1110718	0.82172543	1.3484192	0	0.23825771	74.599998	43.09	0.85240519	0.72192812	3.321928	4.321928	1.5655962	2.3442218	4.7883415	6.3056221	92.734268	139.62477	82.156509	172.29155	62.875	124.375	90.20652	149.40187	0	13.566921	0	17.742489	0	86.372002	29.416998	12.949531	54.267685	31.30941	0.049230091	4.568294	0.036724582	0.16484201	3.4457548	3.0992005	3.0930762	2.7293446	2.2216396	1.7850584	1.3964902	0.6602568	0.81676239	0.25925651	0.45660728	0.11003666	0.19854119	0.044519778	0.11019545	0.010078293	169	348.875	88.75	197.5	61.25	142.25	51.375	114	42.5	95.875	35	76.75	22.75	51.75	10.5	27.625	1.8027756	2.6925824	2.236068	2.9154758	0.5	0.5	0.5	0.5	0.5	0.70710677	1	0.5	-1.8139133	-1.9891332	-1.8040041	-1.9867303	-1.7981727	-1.985678	-8.6692038	-6.658145	-8.590024	-6.6081691	-8.277813	-6.4288044	1.1391755	1.1579359	244.125	189	315.25	262	238.375	166.5	115.375	46.875	57.5	17	29.625	7.875	13	3.375	6	0.75	0.9653061	0.17135325	0.57664233	0.077850878	0.046273652	0.29789823	0.021907961	0.31162587	0.070161156	0.27473885	0.15811095	0.30035618	0.20075423	0.31552923	0.077731222	0.36928648	0.18263082	0.85033143	0.29335725	0.94210261	0.013258922	0.73290032	0.014451661	0.84890312	0.00421687	1.2187068	0.009519744	3.1337507	0.030032147	4.5908208	0.12230505	5.2666216	0.10340643	5.7461066	0.11459297	5.5868449	1.0683491	1.2334358	190.83182	267.13998	203.875	329.5	604	735	430.125	483.875	266.875	234	123.375	68.125	59.125	24.375	29.625	8.875	13	3.375	6	0.75	359.875	546	114.875	221.875	28.5	67.5	8	21.25	1.625	7.375	0	1	0	0	90.033997	139.129	29	120	4	11	22	46
Oxalic acid	2-aminobenzamide	Yes	OP	O=C(O)C(=O)O	O=C(N)c1c(N)cccc1	0.014	2.2189722	-36112.129	-40148.902	-104429.52	-183499.97	-172.35793	-20.53467	-11.96173	-8.63622	11.96173	8.63622	-0.66562003	0.053100001	8.0615864	20.656343	217.35225	308.10962	217.35225	308.10962	0	1	0	1	2	0	2	0	4	1	0	6	8	18	4	2	8	3	6	10	0	6	12	29.407166	1.5	1.6337314	2	7	0	0	0	2	8	0	0	2	4	1	0	0	0	3.1623106	2.4522195	-1.8785249	-2.2480648	-0.58676916	-0.58885878	0.57905567	0.64241576	2.0981886	2.2159851	-2.1905646	-2.4759295	-0.58810651	-0.50403792	0.52698046	0.71410692	1.7372078	2.3075993	-1.6478395	-1.9053283	-0.39689478	-0.43794417	0.69501513	0.78835034	2.2939186	2.5501466	4.1024141	8.3836555	1	1	0.2	0.1	0	6	7	18	2	1	5	10	1	2	1	1	0.2	0.1	5	11	0	0	5.1547008	7.5604777	2.7109237	5.3723497	1	3.809401	1.1547005	4.5604777	2.6427345	4.7152143	1.1054618	2.8588247	0.25	2.0773504	0.33333334	2.9831634	0	0	0	0	1.4319522	1.0295198	1.095884	0.7406894	3	5	48.134575	6.3706112	3.596736	3.4829121	28.837526	-16.029202	30.595978	-11.524814	1.37E-14	-1.05E-05	0	0	3.92E+08	1.60E+10	-6.9710064	-1.43739	3.92E+08	1.60E+10	-16.842133	-15.792413	0.49355736	4.9415522	19.25811	8.9780388	13.448302	9.4709711	1.758453	4.5043888	-0.68066704	-0.81865031	-0.48390445	-0.39763567	0.18590929	0.088898718	1.4889741	2.0497088	-0.94746238	-1.3712355	-0.50469357	-0.27037066	0.11814377	0.16414806	1.2112271	2.1414514	-0.40388164	-0.42923671	-0.25507605	-0.20552336	0.25944003	0.20823753	1.6775291	2.3566337	0	0.032059215	3.8660414	2.8666456	6.870471	8.6487761	0	1.0265099	-1.4084355	0.30501065	-0.50860763	0.30501065	0.053779669	-1.0237041	0	0	2.1054642	4.5330167	1.7420304	3.9539866	-1.9974039	0	1.1712672	14	14	14	1.0182132	1	11.550633	0	6	8.1000004	2.2222223	3.4082839	3	1.9911112	4.1817598	4.929759	1.4128889	1.9419332	1.734	1.0737507	0.98472703	0.95732629	4	3	2	4	0	0	-0.69999999	0.175	0.41778001	-1.35788	1.8320227	2.6798637	-36290.059	-40233.883	-104409.39	-182483.59	-178.13696	-14.18499	-11.82475	-9.05373	11.82475	9.05373	0.23429	-0.13756	1.5560148	3.8726499	1	0.37059885	0.35404745	0.62940115	0.69511789	0	6	0	1	1	1	0	0	1.1538359	1.147725	-1.1538359	-1.147725	0.30870616	0.21869878	0.28033796	0.31873158	0	6.6995511	0	19.270084	0	17.238026	0	17.238026	20.648346	0	0	12.949531	29.416998	0	0	24.509808	0	24.509808	0	0	0	0	0	27.133842	13.566921	15.535081	13.302238	0	0.73326886	0.46012035	0.50835174	0.46012035	0.17998688	1	0.26673114	0.53987968	0.49164829	0.53987968	0.086744271	0	109.4653	42.668922	75.888779	42.668922	26.86916	92.734268	39.818691	50.065342	73.395218	50.065342	12.949531	0.33333334	0.40000001	0.5	0.66666669	1.7401937	2.4189439	-33283.352	-36224.391	-101230.71	-177306	-176.51064	-17.047489	-11.69579	-8.7795601	11.69579	8.7795601	0.21510001	-0.05291	220.18225	637.98816	81.599297	220.45862	138.58296	432.83667	220.18225	622.68097	137.49469	254.52158	82.687569	365.53561	0	17.930964	92.734268	149.284	92.734268	149.284	2	3	0	0	1.5638241	2.1646671	0	1	0	0.80000001	-0.84439999	0.36770001	0	65.794373	15.490929	5.2587838	47.724434	0	50.770454	0	0	27.047791	0	0	0	0	0	70.572739	0	0	0	2.7567475	1.52716	3.9372301	47.724434	23.862217	0	0	50.770454	0	0	3.185575	0	35.653934	0	103.46992	15.490929	5.2587838	0	0	1.6315342	1.984935	0.82172543	1.6106752	0	0.35540438	74.599998	69.110001	0.85240519	0.72192812	3.321928	4.321928	1.5655962	2.1508632	4.7883415	6.3392239	92.734268	149.284	82.156509	183.82065	62.875	132.25	90.20652	157.31451	0	13.566921	0	35.484978	0	72.142067	29.416998	12.949531	54.267685	49.051899	0.049230091	4.9430699	0.036724582	0.12181619	3.4457548	3.0457585	3.0930762	2.4584846	2.2216396	1.4624206	1.3964902	0.74552757	0.81676239	0.40909031	0.45660728	0.16227962	0.19854119	0.046907317	0.11019545	0.009688074	169	391.75	88.75	223.125	61.25	161.125	51.375	141.75	42.5	121.875	35	99.5	22.75	58.5	10.5	26.625	1.8027756	1.5	2.236068	1.8708287	0.5	0.5	0.5	0.5	0.5	0.5	1	0.70710677	-1.8139133	-2.289876	-1.8040041	-2.2656791	-1.7981727	-2.2632754	-8.6692038	-6.5443988	-8.590024	-6.4676003	-8.277813	-6.3844833	1.1391755	1.1543583	244.125	107.75	315.25	119.75	238.375	86.75	115.375	46.625	57.5	26.375	29.625	11.375	13	3.375	6	0.75	0.9653061	0.2412723	0.57664233	0.093474425	0.046273652	1.3850446	0.021907961	1.2607645	0.070161156	1.4270899	0.15811095	1.713975	0.20075423	1.9282697	0.077731222	1.8566084	0.18263082	0.81833237	0.29335725	0.40691942	0.013258922	0.70068598	0.014451661	1.6926985	0.00421687	2.4731805	0.009519744	3.0386999	0.030032147	3.532249	0.12230505	4.1434016	0.10340643	5.2007809	0.11459297	5.1734214	1.0683491	1.2566659	190.83182	274.73492	203.875	345.25	604	744.5	430.125	452.375	266.875	225.125	123.375	88.25	59.125	38.875	29.625	13.25	13	3.375	6	0.75	359.875	636.75	114.875	332.625	28.5	138.375	8	41.625	1.625	12.5	0	1.875	0	0	90.033997	136.15399	29	114	4	12	22	46
Oxalic acid	3-aminobenzamide	Yes	OP	O=C(O)C(=O)O	O=C(N)c1cc(N)ccc1	0.014	2.9128702	-36112.129	-40146.035	-104429.52	-180242.09	-172.35793	-17.667191	-11.96173	-8.7824402	11.96173	8.7824402	-0.66562003	-0.016759999	8.0615864	20.656343	217.35225	309.42484	217.35225	309.42484	0	1	0	1	2	0	2	0	4	1	0	6	8	18	4	2	8	3	6	10	0	6	12	29.407166	1.5	1.6337314	2	7	0	0	0	2	8	0	0	2	4	1	0	0	0	3.1623106	2.3725212	-1.8785249	-2.2426498	-0.58676916	-0.62760341	0.57905567	0.67294776	2.0981886	2.2047243	-2.1905646	-2.4631865	-0.58810651	-0.55508518	0.52698046	0.72158754	1.7372078	2.3067453	-1.6478395	-1.9001088	-0.39689478	-0.46194521	0.69501513	0.82784945	2.2939186	2.5379484	4.1024141	8.3836555	1	1	0.2	0.1	0	6	7	18	2	1	5	10	1	2	1	1	0.2	0.1	5	11	0	0	5.1547008	7.5604777	2.7109237	5.3723497	1	3.809401	1.1547005	4.5604777	2.6427345	4.6983771	1.1054618	2.8528416	0.25	2.0713673	0.33333334	2.9663265	0	0	0	0	1.4319522	1.0246773	1.095884	0.7406894	3	5	48.134575	-8.358572	3.596736	3.4305058	28.837526	-28.715572	30.595978	-23.698578	1.37E-14	1.13E-14	0	0	3.92E+08	3.17E+09	-6.9710064	-3.3980589	3.92E+08	3.17E+09	-16.842133	-16.74366	0.49355736	4.786902	19.25811	7.1527019	13.448302	7.1225986	1.758453	5.0169935	-0.68066704	-0.81848097	-0.48390445	-0.41643015	0.18590929	0.10439644	1.4889741	2.0406981	-0.94746238	-1.3703313	-0.50469357	-0.29977974	0.11814377	0.17295158	1.2112271	2.1367977	-0.40388164	-0.42874932	-0.25507605	-0.21806337	0.25944003	0.22748029	1.6775291	2.3474839	0	0	3.8660414	2.9605122	6.870471	8.4000216	0	1.1327678	-1.4084355	0.3272489	-0.50860763	0.3272489	0.053779669	-1.0333688	0	0	2.1054642	4.5120902	1.7420304	3.9511769	-1.9974039	0	1.1712672	14	14	14	1.0182132	1	11.550633	0	6	8.1000004	2.2222223	3.4082839	3	2.2857144	4.1817598	4.929759	1.4128889	1.9419332	1.734	1.232622	0.98472703	0.95732629	4	3	2	4	0	0	-0.69999999	0.214	0.41778001	-1.35788	1.8320227	2.9622891	-36290.059	-40231.828	-104409.39	-179540.73	-178.13696	-12.05693	-11.82475	-9.0565796	11.82475	9.0565796	0.23429	-0.2687	1.5560148	3.8689115	1	0.37059885	0.2592518	0.62940115	0.74074817	0	6	0	1	1	1	0	0	1.1538359	1.1207165	-1.1538359	-1.1207165	0.30870616	0.22267117	0.28033796	0.32645026	0	8.9080906	0	17.061544	0	17.238026	0	17.238026	20.648346	12.949531	0	0	29.416998	0	0	36.764713	0	12.254904	0	0	0	0	0	27.133842	13.566921	15.535081	13.302238	0	0.73326886	0.46012035	0.50835174	0.46012035	0.17998688	1	0.26673114	0.53987968	0.49164829	0.53987968	0.086744271	0	109.4653	42.668922	75.888779	42.668922	26.86916	92.734268	39.818691	50.065342	73.395218	50.065342	12.949531	0.33333334	0.40000001	0.5	0.66666669	1.7401937	3.3761637	-33283.352	-36223.77	-101230.71	-174455.06	-176.51064	-16.428181	-11.69579	-8.8336496	11.69579	8.8336496	0.21510001	-0.29469001	220.18225	726.82916	81.599297	188.43179	138.58296	538.3974	220.18225	726.82916	137.49469	201.24573	82.687569	525.58344	0	0	92.734268	149.284	92.734268	149.284	2	3	0	0	1.5638241	2.3104734	0	1	0	0.1	-0.84439999	0.36770001	0	65.794373	15.490929	5.2587838	47.724434	0	50.770454	0	0	27.047791	0	0	0	0	0	70.572739	0	0	0	2.7567475	1.52716	3.9372301	47.724434	23.862217	0	0	50.770454	0	0	3.185575	0	35.653934	0	103.46992	15.490929	5.2587838	0	0	1.6315342	2.2819862	0.82172543	1.4450009	0	0	74.599998	69.110001	0.85240519	0.72192812	3.321928	4.321928	1.5655962	2.2245147	4.7883415	6.3255587	92.734268	149.284	82.156509	183.82065	62.875	132.875	90.20652	157.33577	0	13.566921	0	35.484978	0	72.142067	29.416998	12.949531	54.267685	49.051899	0.049230091	3.8083701	0.036724582	0.12455545	3.4457548	3.1180155	3.0930762	2.6794379	2.2216396	1.6518432	1.3964902	0.74670166	0.81676239	0.36872867	0.45660728	0.1253714	0.19854119	0.040583614	0.11019545	0.007031963	169	402.75	88.75	235.125	61.25	166	51.375	137	42.5	116	35	97.125	22.75	68	10.5	40	1.8027756	0.5	2.236068	6.5192022	0.5	6.5	0.5	0.5	0.5	0.5	1	1	-1.8139133	-2.130549	-1.8040041	-2.1158719	-1.7981727	-2.086416	-8.6692038	-6.4716015	-8.590024	-6.3655396	-8.277813	-6.1932883	1.1391755	1.1638968	244.125	115.25	315.25	127.75	238.375	99.375	115.375	43.375	57.5	21.5	29.625	9.5	13	3	6	0.625	0.9653061	0.20557229	0.57664233	0.077554747	0.046273652	0.99976277	0.021907961	0.91752177	0.070161156	0.9850108	0.15811095	1.1728066	0.20075423	1.2709842	0.077731222	1.2141224	0.18263082	0.62740135	0.29335725	0.53619069	0.013258922	0.48903179	0.014451661	1.0544099	0.00421687	1.7602912	0.009519744	2.3844273	0.030032147	2.8466473	0.12230505	4.1100221	0.10340643	5.5357985	0.11459297	5.4688854	1.0683491	1.2454638	190.83182	276.60376	203.875	344.5	604	790.75	430.125	490.75	266.875	237.75	123.375	86.875	59.125	34.125	29.625	10.625	13	3	6	0.625	359.875	675.5	114.875	363	28.5	138.375	8	43.5	1.625	12.625	0	1.125	0	0	90.033997	136.15399	29	117	4	11	22	46
Oxalic acid	4-aminobenzamide	Yes	OP	O=C(O)C(=O)O	O=C(N)c1ccc(N)cc1	0.014	4.4805217	-36112.129	-40146.586	-104429.52	-179483.05	-172.35793	-10.32704	-11.96173	-8.7868795	11.96173	8.7868795	-0.66562003	-0.032740001	8.0615864	20.656343	217.35225	312.63528	217.35225	312.63528	0	1	0	1	2	0	2	0	4	1	0	6	8	18	4	2	8	3	6	10	0	6	12	29.407166	1.5	1.6337314	2	7	0	0	0	2	8	0	0	2	4	1	0	0	0	3.1623106	2.3101141	-1.8785249	-2.2409937	-0.58676916	-0.65709436	0.57905567	0.6985597	2.0981886	2.2014573	-2.1905646	-2.4608822	-0.58810651	-0.56988186	0.52698046	0.73287308	1.7372078	2.3064835	-1.6478395	-1.8985142	-0.39689478	-0.48230898	0.69501513	0.85955071	2.2939186	2.5343852	4.1024141	8.3836555	1	1	0.2	0.1	0	6	7	18	2	1	5	10	1	2	1	1	0.2	0.1	5	11	0	0	5.1547008	7.5604777	2.7109237	5.3723497	1	3.809401	1.1547005	4.5604777	2.6427345	4.6983771	1.1054618	2.8528416	0.25	2.0713673	0.33333334	2.9663265	0	0	0	0	1.4319522	1.0217936	1.095884	0.7406894	3	6	48.134575	-5.0843997	3.596736	3.3151786	28.837526	-25.536432	30.595978	-20.521086	1.37E-14	7.51E-14	0	0	3.92E+08	7.04E+09	-6.9710064	-1.4797304	3.92E+08	7.04E+09	-16.842133	-16.780739	0.49355736	4.7982702	19.25811	6.7852702	13.448302	7.3232369	1.758453	5.0153461	-0.68066704	-0.81820464	-0.48390445	-0.42756274	0.18590929	0.1055593	1.4889741	2.0364206	-0.94746238	-1.3704008	-0.50469357	-0.30048057	0.11814377	0.17859694	1.2112271	2.1343236	-0.40388164	-0.42876142	-0.25507605	-0.22719409	0.25944003	0.23269668	1.6775291	2.3429961	0	0	3.8660414	2.9153798	6.870471	8.605938	0	1.2316905	-1.4084355	0.29679665	-0.50860763	0.29679665	0.053779669	-1.0096807	0	0	2.1054642	4.5291176	1.7420304	3.9534633	-1.9974039	0	1.1712672	14	14	14	1.0182132	1	11.550633	0	6	8.1000004	2.2222223	3.4082839	3	2.2857144	4.1817598	4.929759	1.4128889	1.9419332	1.734	1.232622	0.98472703	0.95732629	4	3	2	4	0	0	-0.69999999	0.177	0.41778001	-1.35788	1.8320227	2.9372461	-36290.059	-40234.129	-104409.39	-178776.42	-178.13696	-14.45479	-11.82475	-9.0775003	11.82475	9.0775003	0.23429	-0.19419999	1.5560148	3.8689115	1	0.37059885	0.17424335	0.62940115	0.82575667	0	6	0	1	1	1	0	0	1.1538359	1.1186724	-1.1538359	-1.1186724	0.30870616	0.22303516	0.28033796	0.32704726	0	8.9080906	0	17.061544	0	17.238026	0	17.238026	20.648346	12.949531	0	0	29.416998	0	0	49.019615	0	0	0	0	0	0	0	27.133842	13.566921	15.535081	13.302238	0	0.73326886	0.46012035	0.50835174	0.46012035	0.17998688	1	0.26673114	0.53987968	0.49164829	0.53987968	0.086744271	0	109.4653	42.668922	75.888779	42.668922	26.86916	92.734268	39.818691	50.065342	73.395218	50.065342	12.949531	0.33333334	0.5	0.5	1	1.7401937	4.1594172	-33283.352	-36224.359	-101230.71	-173775.84	-176.51064	-17.015091	-11.69579	-8.8759699	11.69579	8.8759699	0.21510001	-0.28913999	220.18225	770.76691	81.599297	134.30101	138.58296	636.46588	220.18225	770.76691	137.49469	235.88615	82.687569	534.88074	0	0	92.734268	149.284	92.734268	149.284	2	3	0	0	1.5638241	2.3792841	0	1	0	0.80000001	-0.84439999	0.36770001	0	65.794373	15.490929	5.2587838	47.724434	0	50.770454	0	0	27.047791	0	0	0	0	0	70.572739	0	0	0	2.7567475	1.52716	3.9372301	47.724434	23.862217	0	0	50.770454	0	0	3.185575	0	35.653934	0	103.46992	15.490929	5.2587838	0	0	1.6315342	2.3901646	0.82172543	1.3323669	0	0	74.599998	69.110001	0.85240519	0.72192812	3.321928	4.321928	1.5655962	2.3442218	4.7883415	6.3056221	92.734268	149.284	82.156509	183.82065	62.875	133.25	90.20652	157.70715	0	13.566921	0	35.484978	0	72.142067	29.416998	12.949531	54.267685	49.051899	0.049230091	3.2090032	0.036724582	0.14659829	3.4457548	3.1553359	3.0930762	2.8464582	2.2216396	1.7411575	1.3964902	0.72103351	0.81676239	0.32198253	0.45660728	0.10467169	0.19854119	0.037697069	0.11019545	0.011020286	169	401.625	88.75	235.625	61.25	167.375	51.375	135.25	42.5	111	35	89.875	22.75	68.5	10.5	42.25	1.8027756	0.5	2.236068	0.5	0.5	0.70710677	0.5	0.5	0.5	0.5	1	0.70710677	-1.8139133	-2.1138227	-1.8040041	-2.0892086	-1.7981727	-2.088433	-8.6692038	-6.6319566	-8.590024	-6.5329041	-8.277813	-6.4730902	1.1391755	1.168901	244.125	126.25	315.25	151.375	238.375	103.875	115.375	37.25	57.5	16.625	29.625	8	13	2.75	6	0.875	0.9653061	0.17176998	0.57664233	0.071164511	0.046273652	0.61077356	0.021907961	0.60461211	0.070161156	0.65250081	0.15811095	0.68821162	0.20075423	0.66166556	0.077731222	0.66872382	0.18263082	0.54130256	0.29335725	0.57792807	0.013258922	0.089084595	0.014451661	0.31494364	0.00421687	0.89099669	0.009519744	1.6247994	0.030032147	2.5816176	0.12230505	4.516726	0.10340643	5.7285838	0.11459297	5.6036353	1.0683491	1.2357669	190.83182	275.84085	203.875	340.875	604	805.625	430.125	518.75	266.875	238.125	123.375	79.625	59.125	28.75	29.625	9.625	13	2.75	6	0.875	359.875	679.375	114.875	367.375	28.5	134.25	8	42.375	1.625	12.125	0	1.625	0	0	90.033997	136.15399	29	120	4	11	22	46
Oxalic acid	2-methoxybenzamide	Yes	OP	O=C(O)C(=O)O	O=C(N)c1c(OC)cccc1	0.014	2.995384	-36112.129	-46021.211	-104429.52	-220117.41	-172.35793	-52.575859	-11.96173	-9.8292398	11.96173	9.8292398	-0.66562003	-0.22973999	8.0615864	22.785137	217.35225	331.2854	217.35225	331.2854	0	1	0	1	2	0	2	0	4	2	0	6	8	20	4	1	8	3	6	11	0	7	12	31.909237	1.5	1.5954618	2	8	0	0	0	2	9	0	0	1	4	2	0	0	0	3.1623106	2.4881821	-1.8785249	-2.2654669	-0.58676916	-0.60670066	0.57905567	0.59648627	2.0981886	2.243989	-2.1905646	-2.4597352	-0.58810651	-0.52045107	0.52698046	0.70086473	1.7372078	2.3465519	-1.6478395	-1.9759095	-0.39689478	-0.42278418	0.69501513	0.77380407	2.2939186	2.5452759	4.1024141	12.052863	1	2	0.2	0.18181819	0	6	7	20	2	1	5	11	1	2	1	2	0.2	0.18181819	5	13	0	0	5.1547008	8.2675848	2.7109237	6.203248	1	4.809401	1.1547005	5.5604777	2.6427345	5.2532187	1.1054618	3.1825221	0.25	2.0773504	0.33333334	2.9831634	0	0	0	0	1.4319522	1.0205232	1.095884	0.7401346	3	5	48.134575	9.1858606	3.596736	3.6539509	28.837526	-17.504257	30.595978	-12.714058	1.37E-14	7.42E-05	0	0	3.92E+08	2.90E+11	-6.9710064	-5.1534839	3.92E+08	2.90E+11	-16.842133	-10.024281	0.49355736	4.1390438	19.25811	9.4207306	13.448302	14.10685	1.758453	4.7901993	-0.68066704	-0.81727076	-0.48390445	-0.41602466	0.18590929	0.041961316	1.4889741	2.090493	-0.94746238	-1.3703688	-0.50469357	-0.30818439	0.11814377	0.14831755	1.2112271	2.1930437	-0.40388164	-0.48356402	-0.25507605	-0.20568039	0.25944003	0.16514039	1.6775291	2.3768101	0	0.11476196	3.8660414	2.8410974	6.870471	7.4527621	0	2.8699589	-1.4084355	0.96922112	-0.50860763	0.96922112	0.053779669	-1.462338	0	0	2.1054642	4.470387	1.7420304	4.2481294	-1.9974039	0	1.1712672	14	14	14	1.0182132	1	11.550633	0	6	9.090909	2.2222223	4.1326532	3	2.2145329	4.1817598	6.1692924	1.4128889	2.6813617	1.734	1.3794875	0.98472703	1.5038276	4	3	2	2	0	0	-0.69999999	0.80299997	0.41778001	-1.68738	1.8320227	3.8320785	-36290.059	-46155.191	-104409.39	-217576.3	-178.13696	-52.745579	-11.82475	-9.2454205	11.82475	9.2454205	0.23429	-0.1874	1.5560148	4.2549458	0	0.37059885	0.4524762	0.62940115	0.65973771	0	6	0	1	1	2	0	0	1.1538359	1.178712	-1.1538359	-1.178712	0.30870616	0.2137899	0.28033796	0.31032941	0	24.997658	0	40.524761	0	0	0	17.238026	20.648346	0	0	12.949531	29.416998	0	0	24.509808	0	24.509808	0	0	0	0	0	27.133842	13.566921	15.535081	9.1548758	0	0.78697503	0.46012035	0.42843127	0.46012035	0.1356919	1	0.21302497	0.53987968	0.57156873	0.53987968	0.077333078	0	131.78006	42.668922	71.741409	42.668922	22.721796	92.734268	35.671326	50.065342	95.709976	50.065342	12.949531	0.33333334	0.40000001	0.5	0.66666669	1.7401937	3.1997139	-33283.352	-42331.336	-101230.71	-213919.22	-176.51064	-46.415001	-11.69579	-9.5819902	11.69579	9.5819902	0.21510001	-0.27965	220.18225	748.55542	81.599297	320.70947	138.58296	467.61383	220.18225	708.78748	137.49469	284.96066	82.687569	415.4754	0	48.119312	92.734268	167.45139	92.734268	167.45139	2	3	0	0	1.5638241	2.2252886	0	1	0	0.81818181	-0.84439999	0.79409999	0	43.897076	15.490929	5.2587838	47.724434	0	50.770454	0	0	27.047791	0	35.383869	0	0	0	70.572739	0	0	0	5.2434282	1.52716	4.1511898	47.724434	23.862217	0	10.999887	50.770454	0	0	8.4290028	0	32.897186	0	70.572739	15.490929	5.2587838	0	35.383869	1.6315342	2.0149269	0.82172543	1.5749452	0	0.68258744	74.599998	52.32	0.85240519	0.68403846	3.321928	4.4594316	1.5655962	2.2482128	4.7883415	6.6247077	92.734268	167.45139	82.156509	204.23987	62.875	148.125	90.20652	175.71942	0	16.070677	0	17.742489	0	109.55946	29.416998	12.949531	54.267685	33.813168	0.049230091	4.0601296	0.036724582	0.15315774	3.4457548	2.8882437	3.0930762	2.047636	2.2216396	1.1467565	1.3964902	0.61992443	0.81676239	0.33780265	0.45660728	0.17412442	0.19854119	0.06564714	0.11019545	0.014935332	169	429.625	88.75	243.625	61.25	187.125	51.375	170.625	42.5	153.375	35	119.25	22.75	54.875	10.5	21.125	1.8027756	6.9462218	2.236068	0.5	0.5	6.9641943	0.5	0.5	0.5	5.6789083	1	5.8736701	-1.8139133	-2.1979072	-1.8040041	-2.1844244	-1.7981727	-2.1637459	-8.6692038	-6.5606351	-8.590024	-6.5491452	-8.277813	-6.4149785	1.1391755	1.1639451	244.125	158.875	315.25	169.75	238.375	120.625	115.375	58.25	57.5	28	29.625	14.625	13	5.625	6	1.25	0.9653061	0.18704075	0.57664233	0.090842493	0.046273652	1.1345094	0.021907961	1.0050646	0.070161156	1.1391844	0.15811095	1.3472755	0.20075423	1.5076864	0.077731222	1.6306984	0.18263082	0.93731308	0.29335725	0.82503015	0.013258922	0.69701868	0.014451661	1.8703523	0.00421687	2.5844564	0.009519744	2.8060052	0.030032147	2.9317362	0.12230505	3.2543135	0.10340643	3.5785017	0.11459297	3.3773339	1.0683491	1.290599	190.83182	297.052	203.875	383.375	604	716	430.125	387.75	266.875	194.875	123.375	81.125	59.125	35	29.625	15.5	13	5.625	6	1.25	359.875	557.125	114.875	218	28.5	74.25	8	22.875	1.625	7	0	0.875	0	0	90.033997	151.16499	29	150	4	14	22	50
Oxalic acid	3-methoxybenzamide	Yes	OP	O=C(O)C(=O)O	O=C(N)c1cc(OC)ccc1	0.014	2.4372683	-36112.129	-46021.992	-104429.52	-214664.83	-172.35793	-53.3853	-11.96173	-9.2864799	11.96173	9.2864799	-0.66562003	-0.23553	8.0615864	22.785137	217.35225	336.28265	217.35225	336.28265	0	1	0	1	2	0	2	0	4	2	0	6	8	20	4	1	8	3	6	11	0	7	12	31.909237	1.5	1.5954618	2	8	0	0	0	2	9	0	0	1	4	2	0	0	0	3.1623106	2.3716021	-1.8785249	-2.2609313	-0.58676916	-0.6138984	0.57905567	0.58952153	2.0981886	2.2287364	-2.1905646	-2.4584732	-0.58810651	-0.53748995	0.52698046	0.68307871	1.7372078	2.3453846	-1.6478395	-1.9707453	-0.39689478	-0.42037818	0.69501513	0.77024698	2.2939186	2.5346987	4.1024141	12.052863	1	2	0.2	0.18181819	0	6	7	20	2	1	5	11	1	2	1	2	0.2	0.18181819	5	13	0	0	5.1547008	8.2675848	2.7109237	6.203248	1	4.809401	1.1547005	5.5604777	2.6427345	5.236382	1.1054618	3.1765389	0.25	2.0713673	0.33333334	2.9663265	0	0	0	0	1.4319522	1.0222485	1.095884	0.7401346	3	6	48.134575	6.3951464	3.596736	3.5340168	28.837526	-19.41781	30.595978	-7.9871197	1.37E-14	9.01E-05	0	0	3.92E+08	4.57E+10	-6.9710064	-5.2762184	3.92E+08	4.57E+10	-16.842133	-12.224558	0.49355736	4.1874585	19.25811	10.522232	13.448302	6.6607008	1.758453	11.43069	-0.68066704	-0.81699502	-0.48390445	-0.43150508	0.18590929	0.04745524	1.4889741	2.0783234	-0.94746238	-1.3703276	-0.50469357	-0.34432814	0.11814377	0.14298879	1.2112271	2.1860728	-0.40388164	-0.48338237	-0.25507605	-0.20834	0.25944003	0.16043587	1.6775291	2.3665345	0	0.014320168	3.8660414	2.9072011	6.870471	7.5155182	0	2.940567	-1.4084355	0.92007327	-0.50860763	0.92007327	0.053779669	-1.4282674	0	0	2.1054642	4.4551148	1.7420304	4.2460785	-1.9974039	0	1.1712672	14	14	14	1.0182132	1	11.550633	0	6	9.090909	2.2222223	4.1326532	3	2.5	4.1817598	6.1692924	1.4128889	2.6813617	1.734	1.557312	0.98472703	1.5038276	4	3	2	2	0	0	-0.69999999	0.84200001	0.41778001	-1.68738	1.8320227	2.4007616	-36290.059	-46150.121	-104409.39	-213193.36	-178.13696	-47.803028	-11.82475	-9.1571102	11.82475	9.1571102	0.23429	-0.40705001	1.5560148	4.2512074	0	0.37059885	0.29971701	0.62940115	0.70388353	0	6	0	1	1	2	0	0	1.1538359	1.1404934	-1.1538359	-1.1404934	0.30870616	0.21883751	0.28033796	0.3207891	0	27.206198	0	38.316223	0	0	0	17.238026	20.648346	12.949531	0	0	29.416998	0	0	36.764713	0	12.254904	0	0	0	0	0	27.133842	13.566921	15.535081	9.1548758	0	0.78697503	0.46012035	0.42843127	0.46012035	0.1356919	1	0.21302497	0.53987968	0.57156873	0.53987968	0.077333078	0	131.78006	42.668922	71.741409	42.668922	22.721796	92.734268	35.671326	50.065342	95.709976	50.065342	12.949531	0.33333334	0.5	0.5	1	1.7401937	2.4602141	-33283.352	-42333.41	-101230.71	-209065.2	-176.51064	-52.27676	-11.69579	-9.3828201	11.69579	9.3828201	0.21510001	-0.35644999	220.18225	902.12683	81.599297	269.89685	138.58296	633.85114	220.18225	900.50568	137.49469	277.06885	82.687569	623.40216	0	1.6558236	92.734268	167.45139	92.734268	167.45139	2	3	0	0	1.5638241	2.442914	0	1	0	0.18181819	-0.84439999	0.79409999	0	43.897076	15.490929	5.2587838	47.724434	0	50.770454	0	0	27.047791	0	35.383869	0	0	0	70.572739	0	0	0	5.2434282	1.52716	4.1511898	47.724434	23.862217	0	10.999887	50.770454	0	0	8.4290028	0	32.897186	0	70.572739	15.490929	5.2587838	0	35.383869	1.6315342	2.3334084	0.82172543	1.5964022	0	0.27923176	74.599998	52.32	0.85240519	0.68403846	3.321928	4.4594316	1.5655962	2.4086046	4.7883415	6.6027679	92.734268	167.45139	82.156509	204.23987	62.875	147.875	90.20652	170.41339	0	16.070677	0	17.742489	0	109.55946	29.416998	12.949531	54.267685	33.813168	0.049230091	5.0051484	0.036724582	0.19775978	3.4457548	2.941407	3.0930762	2.2728724	2.2216396	1.3862908	1.3964902	0.56084126	0.81676239	0.23217136	0.45660728	0.092002586	0.19854119	0.033553623	0.11019545	0.005790888	169	439	88.75	256.125	61.25	193.125	51.375	163	42.5	131.375	35	98.25	22.75	57.875	10.5	33	1.8027756	6.5	2.236068	6.5192022	0.5	0.5	0.5	0.5	0.5	0.5	1	0.70710677	-1.8139133	-2.1421161	-1.8040041	-2.1287825	-1.7981727	-2.1233294	-8.6692038	-6.4073396	-8.590024	-6.3706994	-8.277813	-6.1575761	1.1391755	1.1720406	244.125	153.5	315.25	192.25	238.375	135.25	115.375	47.125	57.5	17.75	29.625	7.125	13	2.875	6	0.625	0.9653061	0.1223301	0.57664233	0.048312884	0.046273652	0.6557731	0.021907961	0.57908589	0.070161156	0.65317345	0.15811095	0.77698535	0.20075423	0.94503182	0.077731222	0.96026289	0.18263082	0.76151299	0.29335725	0.48754361	0.013258922	0.68025154	0.014451661	1.3320113	0.00421687	2.0154154	0.009519744	2.9007404	0.030032147	4.3531113	0.12230505	5.1898084	0.10340643	5.6365938	0.11459297	5.6027002	1.0683491	1.2812666	190.83182	298.92297	203.875	383	604	743.25	430.125	430.375	266.875	202.875	123.375	67	59.125	23.625	29.625	7.875	13	2.875	6	0.625	359.875	589.75	114.875	238.125	28.5	67.625	8	19.875	1.625	5.875	0	0.75	0	0	90.033997	151.16499	29	156	4	13	22	50
Oxalic acid	4-methoxybenzamide	Yes	OP	O=C(O)C(=O)O	O=C(N)c1ccc(OC)cc1	0.014	2.7908022	-36112.129	-46022.719	-104429.52	-212638.92	-172.35793	-54.113819	-11.96173	-9.3162498	11.96173	9.3162498	-0.66562003	-0.16508999	8.0615864	22.785137	217.35225	335.47723	217.35225	335.47723	0	1	0	1	2	0	2	0	4	2	0	6	8	20	4	1	8	3	6	11	0	7	12	31.909237	1.5	1.5954618	2	8	0	0	0	2	9	0	0	1	4	2	0	0	0	3.1623106	2.2813592	-1.8785249	-2.259567	-0.58676916	-0.60869431	0.57905567	0.61790943	2.0981886	2.2241788	-2.1905646	-2.4582722	-0.58810651	-0.52005011	0.52698046	0.67466301	1.7372078	2.3450496	-1.6478395	-1.9693396	-0.39689478	-0.4403376	0.69501513	0.78541851	2.2939186	2.5315619	4.1024141	12.052863	1	2	0.2	0.18181819	0	6	7	20	2	1	5	11	1	2	1	2	0.2	0.18181819	5	13	0	0	5.1547008	8.2675848	2.7109237	6.203248	1	4.809401	1.1547005	5.5604777	2.6427345	5.236382	1.1054618	3.1765389	0.25	2.0713673	0.33333334	2.9663265	0	0	0	0	1.4319522	1.0443177	1.095884	0.7401346	3	7	48.134575	11.421377	3.596736	3.6022806	28.837526	-15.469931	30.595978	-4.0764575	1.37E-14	3.76E-14	0	0	3.92E+08	3.32E+09	-6.9710064	-5.5599508	3.92E+08	3.32E+09	-16.842133	-11.852871	0.49355736	4.2032394	19.25811	10.610707	13.448302	7.6923141	1.758453	11.393473	-0.68066704	-0.81698471	-0.48390445	-0.42801765	0.18590929	0.055204235	1.4889741	2.0724409	-0.94746238	-1.3703341	-0.50469357	-0.3240791	0.11814377	0.14551947	1.2112271	2.1824493	-0.40388164	-0.48338148	-0.25507605	-0.20907372	0.25944003	0.16667524	1.6775291	2.3612549	0	0.010801971	3.8660414	2.8965302	6.870471	7.5536389	0	3.0559096	-1.4084355	0.91999841	-0.50860763	0.91999841	0.053779669	-1.4228939	0	0	2.1054642	4.4672742	1.7420304	4.2477112	-1.9974039	0	1.1712672	14	14	14	1.0182132	1	11.550633	0	6	9.090909	2.2222223	4.1326532	3	2.5	4.1817598	6.1692924	1.4128889	2.6813617	1.734	1.557312	0.98472703	1.5038276	4	3	2	2	0	0	-0.69999999	0.80500001	0.41778001	-1.68738	1.8320227	2.9642148	-36290.059	-46151.426	-104409.39	-211369.16	-178.13696	-49.903641	-11.82475	-9.2033005	11.82475	9.2033005	0.23429	-0.37575999	1.5560148	4.2512074	0	0.37059885	0.14604449	0.62940115	0.85708708	0	6	0	1	1	2	0	0	1.1538359	1.1375433	-1.1538359	-1.1375433	0.30870616	0.21933587	0.28033796	0.32162181	0	27.206198	0	38.316223	0	0	0	17.238026	20.648346	12.949531	0	0	29.416998	0	0	49.019615	0	0	0	0	0	0	0	27.133842	13.566921	15.535081	9.1548758	0	0.78697503	0.46012035	0.42843127	0.46012035	0.1356919	1	0.21302497	0.53987968	0.57156873	0.53987968	0.077333078	0	131.78006	42.668922	71.741409	42.668922	22.721796	92.734268	35.671326	50.065342	95.709976	50.065342	12.949531	0.33333334	0.42857143	0.5	0.75	1.7401937	2.9696717	-33283.352	-42333.941	-101230.71	-207259.55	-176.51064	-52.806019	-11.69579	-9.3819904	11.69579	9.3819904	0.21510001	-0.28814	220.18225	1021.5976	81.599297	148.96545	138.58296	874.22925	220.18225	1020.0005	137.49469	240.87384	82.687569	779.1087	0	1.6150984	92.734268	167.45139	92.734268	167.45139	2	4	0	0	1.5638241	2.5996466	0	1	0	0.81818181	-0.84439999	0.79409999	0	43.897076	15.490929	5.2587838	47.724434	0	50.770454	0	0	27.047791	0	35.383869	0	0	0	70.572739	0	0	0	5.2434282	1.52716	4.1511898	47.724434	23.862217	0	10.999887	50.770454	0	0	8.4290028	0	32.897186	0	70.572739	15.490929	5.2587838	0	35.383869	1.6315342	2.6823459	0.82172543	1.248961	0	0.27878299	74.599998	52.32	0.85240519	0.68403846	3.321928	4.4594316	1.5655962	2.5410447	4.7883415	6.5738969	92.734268	167.45139	82.156509	204.23987	62.875	144.75	90.20652	171.24382	0	16.070677	0	17.742489	0	109.55946	29.416998	12.949531	54.267685	33.813168	0.049230091	5.7777185	0.036724582	0.19744363	3.4457548	2.9825158	3.0930762	2.3541722	2.2216396	1.4364007	1.3964902	0.55877298	0.81676239	0.23032868	0.45660728	0.086978264	0.19854119	0.033950612	0.11019545	0.004726995	169	443.375	88.75	259.25	61.25	192.75	51.375	160.75	42.5	135.75	35	101.875	22.75	65.5	10.5	39.625	1.8027756	0.5	2.236068	0.5	0.5	0.70710677	0.5	0.5	0.5	0.5	1	0.70710677	-1.8139133	-2.1104138	-1.8040041	-2.1099284	-1.7981727	-2.0933106	-8.6692038	-6.4074283	-8.590024	-6.3240848	-8.277813	-6.3221684	1.1391755	1.1757103	244.125	168.875	315.25	204.875	238.375	141	115.375	45.5	57.5	17.125	29.625	7.875	13	2.5	6	0.5	0.9653061	0.11997406	0.57664233	0.052099533	0.046273652	0.69625354	0.021907961	0.69731128	0.070161156	0.99574584	0.15811095	1.2582181	0.20075423	1.4440287	0.077731222	0.87712914	0.18263082	0.088403128	0.29335725	0.41167235	0.013258922	0.82210129	0.014451661	1.6333593	0.00421687	2.3517029	0.009519744	3.4187515	0.030032147	4.7999978	0.12230505	5.8536463	0.10340643	6.1035085	0.11459297	6.0469999	1.0683491	1.2733648	190.83182	298.0293	203.875	379.5	604	765.625	430.125	449.875	266.875	206.625	123.375	65.5	59.125	23.125	29.625	8.375	13	2.5	6	0.5	359.875	596.75	114.875	245	28.5	65.625	8	20	1.625	6	0	0.5	0	0	90.033997	151.16499	29	162	4	13	22	50
Oxalic acid	2-methylbenzamide	Yes	OP	O=C(O)C(=O)O	O=C(N)c1c(C)cccc1	0.014	3.3556333	-36112.129	-38641.793	-104429.52	-181376.33	-172.35793	-22.184971	-11.96173	-9.5841103	11.96173	9.5841103	-0.66562003	-0.076520003	8.0615864	21.983137	217.35225	316.92264	217.35225	316.92264	0	1	0	1	2	0	2	0	4	1	0	6	8	19	4	1	8	2	6	10	0	7	12	28.181297	1.5	1.4832262	2	8	0	0	0	2	9	0	0	1	4	1	0	0	0	3.1623106	2.4522195	-1.8785249	-2.2949464	-0.58676916	-0.52643955	0.57905567	0.58827847	2.0981886	2.2725887	-2.1905646	-2.4642794	-0.58810651	-0.42567736	0.52698046	0.6819995	1.7372078	2.3768928	-1.6478395	-2.0001154	-0.39689478	-0.3971394	0.69501513	0.72206765	2.2939186	2.5794847	4.1024141	10.136863	1	1	0.2	0.1	0	6	7	19	2	1	5	10	1	2	1	1	0.2	0.1	5	12	0	0	5.1547008	7.5604777	2.7109237	5.7949996	1	4.809401	1.1547005	5.5604777	2.6427345	4.7152143	1.1054618	3.0701497	0.25	2.5773504	0.33333334	3.5605135	0	0	0	0	1.4319522	0.98571372	1.095884	0.6982491	3	5	48.134575	9.7442207	3.596736	2.2760367	28.837526	-11.468521	30.595978	-3.2829742	1.37E-14	0.000135167	0	0	3.92E+08	2.68E+11	-6.9710064	-2.0331864	3.92E+08	2.68E+11	-16.842133	-11.72131	0.49355736	4.0835924	19.25811	6.7316403	13.448302	6.6674309	1.758453	8.1855469	-0.68066704	-0.81704086	-0.48390445	-0.34146017	0.18590929	0.060865533	1.4889741	2.103482	-0.94746238	-1.3703308	-0.50469357	-0.22331063	0.11814377	0.1405925	1.2112271	2.1954825	-0.40388164	-0.4791854	-0.25507605	-0.18358403	0.25944003	0.16048983	1.6775291	2.3959639	0	0.041193821	3.8660414	1.9822016	6.870471	6.4323268	0	1.8845091	-1.4084355	1.4805064	-0.50860763	1.4805064	0.053779669	-1.6933185	0	0	2.1054642	4.2678919	1.7420304	4.040843	-1.9974039	0	1.1712672	14	14	14	1.0182132	1	11.550633	0	6	8.1000004	2.2222223	3.4082839	3	1.9911112	4.1817598	5.2554688	1.4128889	2.0894046	1.734	1.1643749	0.98472703	1.09808	4	2	2	2	0	0	-0.69999999	1.145	0.41778001	-2.11092	1.8320227	3.5351949	-36290.059	-38732.316	-104409.39	-180127.56	-178.13696	-20.58934	-11.82475	-9.59478	11.82475	9.59478	0.23429	-0.18227001	1.5560148	4.0626645	0	0.37059885	0.35455284	0.62940115	0.68002295	0	6	0	1	1	1	0	0	1.1538359	0.94060105	-1.1538359	-0.94060105	0.30870616	0.26552799	0.28033796	0.38895503	0	15.004698	0	17.061544	0	0	0	17.238026	20.648346	12.949531	0	0	29.416998	0	0	33.211121	0	36.764713	0	0	0	0	0	27.133842	13.566921	15.535081	6.6511192	0	0.78243309	0.46012035	0.59163827	0.46012035	0.13262282	1	0.21756692	0.53987968	0.40836176	0.53987968	0.084944107	0	119.2801	42.668922	90.193871	42.668922	20.21804	92.734268	33.167572	50.065342	62.253799	50.065342	12.949531	0.33333334	0.40000001	0.5	0.66666669	1.7401937	3.375421	-33283.352	-35571.645	-101230.71	-176212.33	-176.51064	-22.473249	-11.69579	-9.6924801	11.69579	9.6924801	0.21510001	-0.080159999	220.18225	640.38373	81.599297	223.19135	138.58296	428.07513	220.18225	629.50098	137.49469	270.05072	82.687569	357.47525	0	12.857742	92.734268	152.44768	92.734268	152.44768	2	3	0	0	1.5638241	2.1766391	0	1	0	0.1	-0.84439999	1.09392	0	32.897186	15.490929	5.2587838	47.724434	0	50.770454	0	0	30.233366	0	0	0	0	0	70.572739	0	0	0	33.326015	1.52716	3.9696901	47.724434	23.862217	0	0	50.770454	0	0	6.37115	0	32.897186	0	70.572739	15.490929	5.2587838	0	33.326015	1.6315342	1.934359	0.82172543	1.6966461	0	0.39260253	74.599998	43.09	0.85240519	0.72192812	3.321928	4.321928	1.5655962	2.1508632	4.7883415	6.3392239	92.734268	152.44768	82.156509	193.57848	62.875	137.125	90.20652	161.5265	0	13.566921	0	17.742489	0	97.059509	29.416998	12.949531	54.267685	31.30941	0.049230091	5.5076456	0.036724582	0.24896024	3.4457548	2.9334712	3.0930762	2.1369221	2.2216396	1.086759	1.3964902	0.48707041	0.81676239	0.22500554	0.45660728	0.093774132	0.19854119	0.036886763	0.11019545	0.007750335	169	443.75	88.75	248.5	61.25	188.625	51.375	166.875	42.5	143.125	35	116.875	22.75	61.25	10.5	27.125	1.8027756	0.5	2.236068	0.5	0.5	0.70710677	0.5	0.70710677	0.5	0.5	1	0.5	-1.8139133	-2.1767681	-1.8040041	-2.1647606	-1.7981727	-2.1616585	-8.6692038	-6.4895892	-8.590024	-6.4377151	-8.277813	-6.4141817	1.1391755	1.1453627	244.125	130.75	315.25	146.5	238.375	86.625	115.375	33.875	57.5	14.375	29.625	6.375	13	2.75	6	0.5	0.9653061	0.11398277	0.57664233	0.046441946	0.046273652	1.0956171	0.021907961	0.9639799	0.070161156	1.0772038	0.15811095	1.3586004	0.20075423	1.5964013	0.077731222	1.5651569	0.18263082	0.63523316	0.29335725	0.51671469	0.013258922	0.77928686	0.014451661	2.1253989	0.00421687	3.1520483	0.009519744	3.8580523	0.030032147	4.4489665	0.12230505	5.0633683	0.10340643	5.224546	0.11459297	5.0328765	1.0683491	1.2822367	190.83182	279.39459	203.875	358.25	604	679.625	430.125	359.25	266.875	157.5	123.375	56	59.125	21.5	29.625	7.75	13	2.75	6	0.5	359.875	548.875	114.875	212.75	28.5	70.875	8	22.125	1.625	7.125	0	1.375	0	0	90.033997	135.166	29	114	4	12	22	46
Oxalic acid	3-methylbenzamide	Yes	OP	O=C(O)C(=O)O	O=C(N)c1cc(C)ccc1	0.014	3.3975573	-36112.129	-38642.844	-104429.52	-178162.97	-172.35793	-23.237789	-11.96173	-9.6496096	11.96173	9.6496096	-0.66562003	-0.17439	8.0615864	21.983137	217.35225	320.50458	217.35225	320.50458	0	1	0	1	2	0	2	0	4	1	0	6	8	19	4	1	8	2	6	10	0	7	12	28.181297	1.5	1.4832262	2	8	0	0	0	2	9	0	0	1	4	1	0	0	0	3.1623106	2.3725212	-1.8785249	-2.2890062	-0.58676916	-0.57894164	0.57905567	0.6277042	2.0981886	2.2538128	-2.1905646	-2.459646	-0.58810651	-0.47437739	0.52698046	0.69100052	1.7372078	2.3759024	-1.6478395	-1.992982	-0.39689478	-0.43203786	0.69501513	0.77357233	2.2939186	2.564034	4.1024141	10.136863	1	1	0.2	0.1	0	6	7	19	2	1	5	10	1	2	1	1	0.2	0.1	5	12	0	0	5.1547008	7.5604777	2.7109237	5.7949996	1	4.809401	1.1547005	5.5604777	2.6427345	4.6983771	1.1054618	3.0641665	0.25	2.5713673	0.33333334	3.5436769	0	0	0	0	1.4319522	0.96289223	1.095884	0.6982491	3	5	48.134575	1.9848717	3.596736	2.1835983	28.837526	-15.04337	30.595978	-9.5909004	1.37E-14	6.37E-15	0	0	3.92E+08	6.33E+11	-6.9710064	-3.3202224	3.92E+08	6.33E+11	-16.842133	-12.476346	0.49355736	3.9855051	19.25811	5.2123423	13.448302	5.4066691	1.758453	5.4524698	-0.68066704	-0.81707257	-0.48390445	-0.36714935	0.18590929	0.069303557	1.4889741	2.090143	-0.94746238	-1.3703432	-0.50469357	-0.24521233	0.11814377	0.1510638	1.2112271	2.1883729	-0.40388164	-0.47907156	-0.25507605	-0.20004645	0.25944003	0.17579947	1.6775291	2.3837216	0	0.015019448	3.8660414	1.9816669	6.870471	6.4235063	0	1.8736858	-1.4084355	1.4830941	-0.50860763	1.4830941	0.053779669	-1.6928421	0	0	2.1054642	4.2678924	1.7420304	4.040843	-1.9974039	0	1.1712672	14	14	14	1.0182132	1	11.550633	0	6	8.1000004	2.2222223	3.4082839	3	2.2857144	4.1817598	5.2554688	1.4128889	2.0894046	1.734	1.336655	0.98472703	1.09808	4	2	2	2	0	0	-0.69999999	1.184	0.41778001	-2.11092	1.8320227	3.4425669	-36290.059	-38729.516	-104409.39	-177262.45	-178.13696	-17.79425	-11.82475	-9.6228704	11.82475	9.6228704	0.23429	-0.39816001	1.5560148	4.0589261	0	0.37059885	0.26342458	0.62940115	0.74091768	0	6	0	1	1	1	0	0	1.1538359	0.93862975	-1.1538359	-0.93862975	0.30870616	0.26582408	0.28033796	0.38977951	0	15.004698	0	17.061544	0	0	0	17.238026	20.648346	12.949531	0	0	29.416998	0	0	45.466026	0	24.509808	0	0	0	0	0	27.133842	13.566921	15.535081	6.6511192	0	0.78243309	0.46012035	0.59163827	0.46012035	0.13262282	1	0.21756692	0.53987968	0.40836176	0.53987968	0.084944107	0	119.2801	42.668922	90.193871	42.668922	20.21804	92.734268	33.167572	50.065342	62.253799	50.065342	12.949531	0.33333334	0.40000001	0.5	0.66666669	1.7401937	3.3851993	-33283.352	-35572.828	-101230.71	-173424.64	-176.51064	-23.6556	-11.69579	-9.6903696	11.69579	9.6903696	0.21510001	-0.31608999	220.18225	729.42969	81.599297	191.73344	138.58296	539.27649	220.18225	727.84949	137.49469	213.15866	82.687569	514.69073	0	1.5803201	92.734268	152.44768	92.734268	152.44768	2	3	0	0	1.5638241	2.3230469	0	1	0	0.1	-0.84439999	1.09392	0	32.897186	15.490929	5.2587838	47.724434	0	50.770454	0	0	30.233366	0	0	0	0	0	70.572739	0	0	0	33.326015	1.52716	3.9696901	47.724434	23.862217	0	0	50.770454	0	0	6.37115	0	32.897186	0	70.572739	15.490929	5.2587838	0	33.326015	1.6315342	2.343612	0.82172543	1.432463	0	0.28721869	74.599998	43.09	0.85240519	0.72192812	3.321928	4.321928	1.5655962	2.2245147	4.7883415	6.3255587	92.734268	152.44768	82.156509	193.57848	62.875	140.375	90.20652	162.81767	0	13.566921	0	17.742489	0	97.059509	29.416998	12.949531	54.267685	31.30941	0.049230091	5.8931985	0.036724582	0.22512236	3.4457548	2.9285431	3.0930762	2.0772357	2.2216396	1.1664014	1.3964902	0.48307699	0.81676239	0.22631633	0.45660728	0.091122448	0.19854119	0.037723511	0.11019545	0.002318737	169	439.625	88.75	255.25	61.25	194	51.375	170.875	42.5	147	35	104	22.75	58.375	10.5	31.875	1.8027756	6.5	2.236068	0.5	0.5	6.5192022	0.5	0.5	0.5	0.5	1	1	-1.8139133	-2.0950401	-1.8040041	-2.0781298	-1.7981727	-2.0758641	-8.6692038	-6.4584117	-8.590024	-6.4049492	-8.277813	-5.9722304	1.1391755	1.1572834	244.125	135.125	315.25	145.375	238.375	101.75	115.375	38.5	57.5	16.25	29.625	7.25	13	3	6	0.25	0.9653061	0.11340206	0.57664233	0.045354791	0.046273652	1.1332322	0.021907961	1.0308877	0.070161156	1.256081	0.15811095	1.5414611	0.20075423	1.802081	0.077731222	1.5866282	0.18263082	0.74815756	0.29335725	0.46073383	0.013258922	0.91160041	0.014451661	2.3083344	0.00421687	3.3034763	0.009519744	4.1188235	0.030032147	4.6437812	0.12230505	5.2100401	0.10340643	5.532908	0.11459297	5.4720721	1.0683491	1.2791324	190.83182	286.81549	203.875	366.875	604	691.75	430.125	368.375	266.875	167.5	123.375	57.375	59.125	22	29.625	7.75	13	3	6	0.25	359.875	556.625	114.875	223	28.5	65.75	8	18.875	1.625	5.75	0	0.5	0	0	90.033997	135.166	29	117	4	11	22	46
Oxalic acid	4-methylbenzamide	Yes	OP	O=C(O)C(=O)O	O=C(N)c1ccc(C)cc1	0.014	3.805017	-36112.129	-38643.016	-104429.52	-177404.09	-172.35793	-23.245331	-11.96173	-9.65347	11.96173	9.65347	-0.66562003	-0.21768001	8.0615864	21.983137	217.35225	321.11249	217.35225	321.11249	0	1	0	1	2	0	2	0	4	1	0	6	8	19	4	1	8	2	6	10	0	7	12	28.181297	1.5	1.4832262	2	8	0	0	0	2	9	0	0	1	4	1	0	0	0	3.1623106	2.3101141	-1.8785249	-2.2873402	-0.58676916	-0.64700824	0.57905567	0.69764048	2.0981886	2.2483799	-2.1905646	-2.4589057	-0.58810651	-0.53807992	0.52698046	0.69487619	1.7372078	2.3756328	-1.6478395	-1.9910978	-0.39689478	-0.47558349	0.69501513	0.85431087	2.2939186	2.5595021	4.1024141	10.136863	1	1	0.2	0.1	0	6	7	19	2	1	5	10	1	2	1	1	0.2	0.1	5	12	0	0	5.1547008	7.5604777	2.7109237	5.7949996	1	4.809401	1.1547005	5.5604777	2.6427345	4.6983771	1.1054618	3.0641665	0.25	2.5713673	0.33333334	3.5436769	0	0	0	0	1.4319522	0.96289223	1.095884	0.6982491	3	6	48.134575	1.7620943	3.596736	2.2089384	28.837526	-15.279956	30.595978	-9.8216419	1.37E-14	4.26E-14	0	0	3.92E+08	3.92E+09	-6.9710064	-1.7270333	3.92E+08	3.92E+09	-16.842133	-12.511865	0.49355736	3.9617312	19.25811	5.1879759	13.448302	5.4130669	1.758453	5.4583135	-0.68066704	-0.8170014	-0.48390445	-0.38691753	0.18590929	0.080421023	1.4889741	2.0835216	-0.94746238	-1.3703294	-0.50469357	-0.26386139	0.11814377	0.16445385	1.2112271	2.1845284	-0.40388164	-0.47882202	-0.25507605	-0.21605732	0.25944003	0.19305076	1.6775291	2.3775785	0	0.013499177	3.8660414	1.9816463	6.870471	6.4246197	0	1.8747274	-1.4084355	1.4827996	-0.50860763	1.4827996	0.053779669	-1.6924021	0	0	2.1054642	4.2678924	1.7420304	4.040843	-1.9974039	0	1.1712672	14	14	14	1.0182132	1	11.550633	0	6	8.1000004	2.2222223	3.4082839	3	2.2857144	4.1817598	5.2554688	1.4128889	2.0894046	1.734	1.336655	0.98472703	1.09808	4	2	2	2	0	0	-0.69999999	1.147	0.41778001	-2.11092	1.8320227	3.4966872	-36290.059	-38729.77	-104409.39	-176482.55	-178.13696	-18.04668	-11.82475	-9.6500702	11.82475	9.6500702	0.23429	-0.46908	1.5560148	4.0589261	0	0.37059885	0.17617375	0.62940115	0.82792163	0	6	0	1	1	1	0	0	1.1538359	0.93841612	-1.1538359	-0.93841612	0.30870616	0.26587591	0.28033796	0.38986835	0	15.004698	0	17.061544	0	0	0	17.238026	20.648346	12.949531	0	0	29.416998	0	0	43.257484	0	26.718348	0	0	0	0	0	27.133842	13.566921	15.535081	6.6511192	0	0.78243309	0.46012035	0.59163827	0.46012035	0.13262282	1	0.21756692	0.53987968	0.40836176	0.53987968	0.084944107	0	119.2801	42.668922	90.193871	42.668922	20.21804	92.734268	33.167572	50.065342	62.253799	50.065342	12.949531	0.33333334	0.5	0.5	1	1.7401937	3.7616386	-33283.352	-35572.949	-101230.71	-172734.45	-176.51064	-23.77895	-11.69579	-9.6449203	11.69579	9.6449203	0.21510001	-0.34959999	220.18225	773.29382	81.599297	135.95567	138.58296	638.9184	220.18225	771.71356	137.49469	253.41277	82.687569	518.30072	0	1.5803201	92.734268	152.44768	92.734268	152.44768	2	3	0	0	1.5638241	2.3918753	0	1	0	0.1	-0.84439999	1.09392	0	32.897186	15.490929	5.2587838	47.724434	0	50.770454	0	0	30.233366	0	0	0	0	0	70.572739	0	0	0	33.326015	1.52716	3.9696901	47.724434	23.862217	0	0	50.770454	0	0	6.37115	0	32.897186	0	70.572739	15.490929	5.2587838	0	33.326015	1.6315342	2.4720409	0.82172543	1.3010706	0	0.28721645	74.599998	43.09	0.85240519	0.72192812	3.321928	4.321928	1.5655962	2.3442218	4.7883415	6.3056221	92.734268	152.44768	82.156509	193.57848	62.875	140.375	90.20652	162.1768	0	13.566921	0	17.742489	0	97.059509	29.416998	12.949531	54.267685	31.30941	0.049230091	6.2479401	0.036724582	0.23329835	3.4457548	2.9396281	3.0930762	2.1289504	2.2216396	1.164983	1.3964902	0.48218927	0.81676239	0.22758242	0.45660728	0.094376348	0.19854119	0.038869463	0.11019545	0.003747573	169	446.5	88.75	259.75	61.25	195.75	51.375	173.25	42.5	152.875	35	114.625	22.75	67.75	10.5	36	1.8027756	2.0615528	2.236068	0.5	0.5	1.5811388	0.5	0.5	0.5	0.5	1	0.70710677	-1.8139133	-2.0697124	-1.8040041	-2.0691376	-1.7981727	-2.0578001	-8.6692038	-6.3207417	-8.590024	-6.2385993	-8.277813	-5.9944386	1.1391755	1.162964	244.125	143.25	315.25	150.625	238.375	99.875	115.375	36.75	57.5	16.125	29.625	8	13	3.25	6	0.25	0.9653061	0.11302682	0.57664233	0.05050505	0.046273652	1.1418591	0.021907961	1.1099908	0.070161156	1.4421363	0.15811095	1.7202605	0.20075423	1.9524918	0.077731222	1.4032946	0.18263082	0.52573556	0.29335725	0.54823792	0.013258922	0.93121225	0.014451661	2.3865438	0.00421687	3.502857	0.009519744	4.3332839	0.030032147	4.8114443	0.12230505	5.4735327	0.10340643	5.5899043	0.11459297	5.3257923	1.0683491	1.26926	190.83182	286.58432	203.875	363.75	604	701.375	430.125	377.625	266.875	166.125	123.375	56.375	59.125	22.125	29.625	8.75	13	3.25	6	0.25	359.875	558.125	114.875	227	28.5	66.25	8	19.625	1.625	6	0	0.75	0	0	90.033997	135.166	29	120	4	11	22	46
Hydroquinone	2-nitrobenzoic acid	No	OP	Oc1ccc(O)cc1	O=[N+]([O-])c1c(C(=O)O)cccc1	2.2655861	6.3540125	-34394.949	-56506.293	-132538.2	-253935.31	-65.657272	-56.293678	-8.7336998	-10.89665	8.7336998	10.89665	0.23301999	-1.31308	16.164759	19.961966	274.88693	315.18402	274.88693	315.18402	1	1	1	1	0	0	0	0	2	2	6	6	14	17	2	2	4	4	8	12	6	7	20.283419	30.225744	1.4488156	1.7779849	6	7	0	0	0	6	5	0	0	1	2	4	0	0	0	2.2646422	2.5854459	-2.1692731	-2.1301708	-0.75684702	-0.58933073	0.79791343	0.65857124	2.1309874	2.2703171	-1.9700137	-2.1223109	-0.70276606	-0.50704771	0.79322523	0.7210108	2.3751178	2.3255181	-1.8550557	-1.8805166	-0.59695941	-0.43030608	0.9400999	0.7895571	2.4445145	2.5042048	6.5592418	7.6800351	0	2	0	0.16666667	6	6	14	17	0	2	8	12	1	1	0	2	0	0.16666667	8	9	0	0	5.9831276	9.1378279	4.2038283	5.9285731	3.309401	3.809401	3.9831276	4.5604777	3.7876937	5.6258979	2.2685809	3.0938363	1.8213673	2.0773504	2.6329932	2.9831634	0	0	0	0	1.0499356	1.2310865	0.75463432	0.89415747	5	5	0.53364009	20.702192	5.5413613	7.2294078	-14.992929	-14.847375	-11.889457	-1.4736782	8.16E-15	0.000189208	0	0	3.66E+11	1.69E+12	-2.503916	-4.4527168	3.66E+11	1.69E+12	-13.231646	-14.593345	3.250742	3.2006845	4.6241078	18.743385	3.6309934	11.745589	3.1034725	13.373696	-0.76621825	-0.72897232	-0.46372244	-0.46389544	0.18543673	0.12072768	1.8931462	2.0788631	-0.76267397	-0.85474324	-0.311885	-0.31031492	0.15752824	0.18724751	2.110517	2.1476982	-0.43245378	-0.49113667	-0.25147852	-0.21994182	0.28108415	0.23353656	2.1841278	2.3203974	0	0.030673778	1.7703366	5.0317793	4.9581981	5.4978933	1.4276696	2.5286608	0.85245848	1.2734691	0.85214829	1.5423065	-0.91941267	-2.0915129	0	0	3.4274228	5.4038501	3.0372181	4.1094437	-0.003532042	-0.99922603	9.4504375	3.8890491	14	14	1.0237448	1.0063382	0.002109406	4.2709265	6.125	10.083333	2.52	4.296875	1.8	2.4930749	4.3645353	6.7430162	1.6948504	2.7548637	1.1498824	1.5457405	0.9246543	1.5480075	2	5	2	1	0	0	1.29	1.516	-0.66097999	-2.14451	2.2433197	5.8332024	-34511.742	-56673.402	-132479.31	-252318.98	-73.92952	-48.662449	-8.5236101	-10.63893	8.5236101	10.63893	0.12799001	-1.2446899	3.030412	3.9593544	1	0.21303344	0.50363976	0.78696656	0.56691289	6	6	1	1	0	2	0	0	0.8377021	1.2613411	-0.8377021	-1.2613411	0.25941595	0.23611037	0.42954472	0.25950474	0	12.254904	33.978584	21.089579	0	2.2085397	0	0	20.648346	10.324173	0	21.408051	0	0	49.019615	12.254904	0	24.509808	0	0	0	0	0	0	47.497971	15.535081	7.7675405	0.69640094	0.4539279	0.54164976	0.57766032	0.13034795	0.34689355	0.30359903	0.54607213	0.45835027	0.42233968	0.17325108	0.19917855	82.998199	72.317734	64.554695	92.03022	15.535081	55.265511	36.183426	86.997734	54.626926	67.285248	20.648346	31.732224	0.40000001	0.40000001	0.66666669	0.66666669	2.2192328	6.0714993	-32066.877	-51663.715	-129397.34	-246172.5	-65.979332	-68.8899	-8.7619305	-10.9046	8.7619305	10.9046	0.17335001	-1.28169	427.53601	852.42932	91.079468	414.6886	336.45654	466.78662	427.53601	823.38336	149.84116	384.44003	277.69485	436.20477	0	31.784515	119.18163	159.31546	119.18163	159.31546	3	3	0	1	1.9704664	2.2584734	1	1	1	0	1.0978	1.293	50.770454	0	0	14.83108	0	0	0	76.320236	0	27.047791	0	0	0	0	70.572739	70.572739	0	0	10.486856	2.7567475	2.97716	4.0055699	0	30.947832	50.770454	0	0	76.320236	10.486856	3.185575	0	2.7567475	70.572739	70.572739	0	7.7454643	0	0	1.8412997	1.9347379	1.3539026	1.6330873	0	0.33884865	40.459999	83.120003	0.8112781	0.65002245	4	4.5849624	1.9905418	2.2819316	5.649457	6.8899331	119.18163	159.31546	145.91438	186.90221	104.875	135.75	127.77341	162.56578	0	0	0	0	80.151016	76.170105	0	48.639549	27.133842	27.133842	2.1986532	4.733634	0.28940561	0.14361867	3.0693126	2.9683447	2.5533705	2.4274874	1.0295597	1.6398383	0.43906951	0.84196991	0.17743479	0.32915705	0.020964067	0.073528334	0	0.003252617	0	0	367.375	418.5	208.5	226.25	151.375	163.375	132.5	132.375	113.875	111.625	98.25	85.75	57.875	47.625	22.375	24.125	6.5	7.0887237	0.5	6.8738637	6.5192022	0.70710677	0.5	0.5	0.5	0.70710677	1	0.5	-1.9749132	-2.2728889	-1.949054	-2.2499936	-1.9296148	-2.2314031	-4.4403486	-5.4909844	-4.4254093	-5.2129159	-4.3248544	-4.9392242	1.1331062	1.1661441	169.5	191.625	200	283	93.375	231.875	32.25	91.5	11.5	28.25	1.25	7	0	0.25	0	0	0.0867052	0.17750573	0.010377359	0.052880075	0.33929408	1.4815019	0.32038036	1.5059248	0.30413321	1.6592076	0.35941282	2.1005094	0.47265422	2.3891401	0.52830249	2.4459577	0.44361633	1.637305	0.69890308	0.90588033	0.2438675	0.45692596	0.5475356	1.4336166	0.9750604	2.0111544	1.3431569	2.5311062	1.8991296	3.0805688	2.5391667	4.1225567	0	4.9418616	0	0	1.2089783	1.2744392	240.49232	291.3046	290.75	371.25	605.5	769.375	328.875	482.625	121.5	260	39.375	95.375	13.125	29	1.375	7	0	0.25	0	0	436	577.75	128.875	199.625	28.125	28.125	7.125	3.875	1.625	0.75	0.125	0	0	0	110.112	167.12	62	188	7	16	36	56
Hydroquinone	3-nitrobenzoic acid	No	OP	Oc1ccc(O)cc1	O=[N+]([O-])c1cc(C(=O)O)ccc1	2.2655861	3.3179007	-34394.949	-56512.535	-132538.2	-246337.03	-65.657272	-62.5326	-8.7336998	-10.97054	8.7336998	10.97054	0.23301999	-1.46244	16.164759	19.961966	274.88693	319.88965	274.88693	319.88965	1	1	1	1	0	0	0	0	2	2	6	6	14	17	2	2	4	4	8	12	6	7	20.283419	30.225744	1.4488156	1.7779849	6	7	0	0	0	6	5	0	0	1	2	4	0	0	0	2.2646422	2.4419808	-2.1692731	-2.1325345	-0.75684702	-0.60297489	0.79791343	0.66774911	2.1309874	2.246711	-1.9700137	-2.1157587	-0.70276606	-0.52026588	0.79322523	0.73094034	2.3751178	2.3240469	-1.8550557	-1.8773893	-0.59695941	-0.44095275	0.9400999	0.80073094	2.4445145	2.4975996	6.5592418	7.6800351	0	2	0	0.16666667	6	6	14	17	0	2	8	12	1	1	0	2	0	0.16666667	8	9	0	0	5.9831276	9.1378279	4.2038283	5.9285731	3.309401	3.809401	3.9831276	4.5604777	3.7876937	5.6090608	2.2685809	3.0878534	1.8213673	2.0713673	2.6329932	2.9663265	0	0	0	0	1.0499356	1.2276951	0.75463432	0.89415747	5	6	0.53364009	30.820707	5.5413613	7.124001	-14.992929	2.9053838	-11.889457	12.996028	8.16E-15	-1.11E-14	0	0	3.66E+11	5.45E+11	-2.503916	-3.4078498	3.66E+11	5.45E+11	-13.231646	-12.262068	3.250742	3.0656977	4.6241078	13.737476	3.6309934	7.6349802	3.1034725	10.090644	-0.76621825	-0.71262687	-0.46372244	-0.46935239	0.18543673	0.14153688	1.8931462	2.0649443	-0.76267397	-0.85437024	-0.311885	-0.35036027	0.15752824	0.19577299	2.110517	2.1428103	-0.43245378	-0.49121353	-0.25147852	-0.22698547	0.28108415	0.23925696	2.1841278	2.3130014	0	0	1.7703366	5.1219287	4.9581981	5.8744531	1.4276696	2.9842839	0.85245848	1.1375784	0.85214829	1.4041466	-0.91941267	-2.000941	0	0	3.4274228	5.3978744	3.0372181	4.1086416	-0.003532042	-0.99786597	9.4504375	4.3301258	14	14	1.0237448	1.0153724	0.002109406	3.6662633	6.125	10.083333	2.52	4.296875	1.8	2.7777777	4.3645353	6.7430162	1.6948504	2.7548637	1.1498824	1.7222602	0.9246543	1.5480075	2	5	2	1	0	0	1.29	1.5549999	-0.66097999	-2.14451	2.2433197	4.4463406	-34511.742	-56674.18	-132479.31	-244828.23	-73.92952	-49.441441	-8.5236101	-10.68432	8.5236101	10.68432	0.12799001	-1.50894	3.030412	3.955616	1	0.21303344	0.24543263	0.78696656	0.75456738	6	6	1	1	0	2	0	0	0.8377021	1.2066463	-0.8377021	-1.2066463	0.25941595	0.2415372	0.42954472	0.27140298	0	24.509808	33.978584	23.298119	0	0	0	0	20.648346	10.324173	0	21.408051	0	0	49.019615	12.254904	0	12.254904	0	0	0	0	0	0	47.497971	15.535081	7.7675405	0.69640094	0.4539279	0.54164976	0.50073808	0.13034795	0.34689355	0.30359903	0.54607213	0.45835027	0.49926195	0.17325108	0.19917855	82.998199	72.317734	64.554695	79.775314	15.535081	55.265511	36.183426	86.997734	54.626926	79.540146	20.648346	31.732224	0.40000001	0.5	0.66666669	1	2.2192328	3.3706806	-32066.877	-51668.234	-129397.34	-239102.72	-65.979332	-73.060822	-8.7619305	-10.94373	8.7619305	10.94373	0.17335001	-1.4852	427.53601	1093.5754	91.079468	268.39908	336.45654	825.17633	427.53601	1093.5754	149.84116	271.76022	277.69485	821.81525	0	0	119.18163	159.31546	119.18163	159.31546	3	3	0	1	1.9704664	2.5580566	1	1	1	0.75	1.0978	1.293	50.770454	0	0	14.83108	0	0	0	76.320236	0	27.047791	0	0	0	0	70.572739	70.572739	0	0	10.486856	2.7567475	2.97716	4.0055699	0	30.947832	50.770454	0	0	76.320236	10.486856	3.185575	0	2.7567475	70.572739	70.572739	0	7.7454643	0	0	1.8412997	2.1152375	1.3539026	1.5793339	0	0	40.459999	83.120003	0.8112781	0.65002245	4	4.5849624	1.9905418	2.4735358	5.649457	6.8644905	119.18163	159.31546	145.91438	186.90221	104.875	136.125	127.77341	163.06297	0	0	0	0	80.151016	76.170105	0	48.639549	27.133842	27.133842	2.1986532	3.2753377	0.28940561	0.15226351	3.0693126	3.0238528	2.5533705	2.639766	1.0295597	1.9439275	0.43906951	0.7341072	0.17743479	0.31604984	0.020964067	0.10906146	0	0.020932784	0	0	367.375	460.25	208.5	262.625	151.375	185	132.5	146.25	113.875	118.5	98.25	93.625	57.875	66.875	22.375	44.75	6.5	0.5	0.5	0.70710677	6.5192022	0.5	0.5	0.5	0.5	1	1	0.5	-1.9749132	-2.3460646	-1.949054	-2.3408315	-1.9296148	-2.3273988	-4.4403486	-5.8162389	-4.4254093	-5.7057824	-4.3248544	-5.6180167	1.1331062	1.1805353	169.5	219	200	314.375	93.375	246.375	32.25	82.875	11.5	28.75	1.25	10	0	1.875	0	0	0.0867052	0.15945946	0.010377359	0.068376072	0.33929408	0.70992792	0.32038036	0.65453178	0.30413321	0.68254882	0.35941282	0.78135705	0.47265422	0.88077247	0.52830249	0.78107303	0.44361633	0.51429343	0.69890308	0.61047041	0.2438675	0.27809304	0.5475356	0.56661576	0.9750604	0.93701535	1.3431569	1.9095407	1.8991296	2.6019382	2.5391667	3.4157531	0	3.7768512	0	0	1.2089783	1.2615823	240.49232	296.15588	290.75	373.625	605.5	822.75	328.875	529.125	121.5	276.5	39.375	86.75	13.125	29.5	1.375	10	0	1.875	0	0	436	603.75	128.875	214.75	28.125	30.125	7.125	3.875	1.625	0.75	0.125	0	0	0	110.112	167.12	62	197	7	15	36	56
Hydroquinone	4-nitrobenzoic acid	No	OP	Oc1ccc(O)cc1	O=[N+]([O-])c1ccc(C(=O)O)cc1	2.2655861	3.4239056	-34394.949	-56511.996	-132538.2	-244269.45	-65.657272	-61.994289	-8.7336998	-10.89753	8.7336998	10.89753	0.23301999	-1.73095	16.164759	19.961966	274.88693	321.18588	274.88693	321.18588	1	1	1	1	0	0	0	0	2	2	6	6	14	17	2	2	4	4	8	12	6	7	20.283419	30.225744	1.4488156	1.7779849	6	7	0	0	0	6	5	0	0	1	2	4	0	0	0	2.2646422	2.3313606	-2.1692731	-2.1332881	-0.75684702	-0.61680239	0.79791343	0.68517178	2.1309874	2.2399044	-1.9700137	-2.1139612	-0.70276606	-0.52472401	0.79322523	0.75765908	2.3751178	2.3236077	-1.8550557	-1.8764277	-0.59695941	-0.4641057	0.9400999	0.82216877	2.4445145	2.4956498	6.5592418	7.6800351	0	2	0	0.16666667	6	6	14	17	0	2	8	12	1	1	0	2	0	0.16666667	8	9	0	0	5.9831276	9.1378279	4.2038283	5.9285731	3.309401	3.809401	3.9831276	4.5604777	3.7876937	5.6090608	2.2685809	3.0878534	1.8213673	2.0713673	2.6329932	2.9663265	0	0	0	0	1.0499356	1.2154181	0.75463432	0.89415747	5	7	0.53364009	36.625065	5.5413613	7.1043973	-14.992929	9.0390482	-11.889457	19.180468	8.16E-15	-2.77E-14	0	0	3.66E+11	1.97E+12	-2.503916	-4.0104113	3.66E+11	1.97E+12	-13.231646	-12.274323	3.250742	3.1228781	4.6241078	13.744118	3.6309934	7.2173209	3.1034725	10.14142	-0.76621825	-0.69639415	-0.46372244	-0.46420157	0.18543673	0.13456658	1.8931462	2.0592437	-0.76267397	-0.85413015	-0.311885	-0.32735738	0.15752824	0.19468829	2.110517	2.1402073	-0.43245378	-0.49112451	-0.25147852	-0.23003867	0.28108415	0.24034032	2.1841278	2.3093266	0	0	1.7703366	5.1395617	4.9581981	5.9470911	1.4276696	3.0759397	0.85245848	1.1095557	0.85214829	1.3800148	-0.91941267	-1.9843236	0	0	3.4274228	5.401701	3.0372181	4.1091552	-0.003532042	-0.99738365	9.4504375	4.4188299	14	14	1.0237448	1.0183356	0.002109406	3.5447857	6.125	10.083333	2.52	4.296875	1.8	2.7777777	4.3645353	6.7430162	1.6948504	2.7548637	1.1498824	1.7222602	0.9246543	1.5480075	2	5	2	1	0	0	1.29	1.518	-0.66097999	-2.14451	2.2433197	3.910464	-34511.742	-56675.496	-132479.31	-242876.14	-73.92952	-50.748821	-8.5236101	-10.61972	8.5236101	10.61972	0.12799001	-1.43768	3.030412	3.955616	1	0.21303344	0.13843702	0.78696656	0.86156297	6	6	1	1	0	2	0	0	0.8377021	1.1885309	-0.8377021	-1.1885309	0.25941595	0.24504295	0.42954472	0.27554139	0	26.718348	33.978584	21.089579	0	0	0	0	20.648346	10.324173	0	21.408051	0	0	49.019615	24.509808	0	0	0	0	0	0	0	0	47.497971	15.535081	7.7675405	0.69640094	0.4539279	0.54164976	0.50073808	0.13034795	0.34689355	0.30359903	0.54607213	0.45835027	0.49926195	0.17325108	0.19917855	82.998199	72.317734	64.554695	79.775314	15.535081	55.265511	36.183426	86.997734	54.626926	79.540146	20.648346	31.732224	0.40000001	0.42857143	0.66666669	0.75	2.2192328	3.7504435	-32066.877	-51667.707	-129397.34	-236947.09	-65.979332	-72.882149	-8.7619305	-10.89008	8.7619305	10.89008	0.17335001	-1.69427	427.53601	1226.1533	91.079468	169.74501	336.45654	1056.4083	427.53601	1226.1533	149.84116	351.8157	277.69485	874.33759	0	0	119.18163	159.31546	119.18163	159.31546	3	4	0	0	1.9704664	2.708683	1	1	1	0	1.0978	1.293	50.770454	0	0	14.83108	0	0	0	76.320236	0	27.047791	0	0	0	0	70.572739	70.572739	0	0	10.486856	2.7567475	2.97716	4.0055699	0	30.947832	50.770454	0	0	76.320236	10.486856	3.185575	0	2.7567475	70.572739	70.572739	0	7.7454643	0	0	1.8412997	2.3501408	1.3539026	1.33769	0	0	40.459999	83.120003	0.8112781	0.65002245	4	4.5849624	1.9905418	2.6133058	5.649457	6.8320513	119.18163	159.31546	145.91438	186.90221	104.875	137.5	127.77341	162.22215	0	0	0	0	80.151016	76.170105	0	48.639549	27.133842	27.133842	2.1986532	2.8021433	0.28940561	0.17614825	3.0693126	3.0802639	2.5533705	2.7987235	1.0295597	2.2440007	0.43906951	0.69288176	0.17743479	0.25789443	0.020964067	0.047577064	0	0.005552572	0	0	367.375	448.5	208.5	259.125	151.375	182.75	132.5	138	113.875	103.375	98.25	81.375	57.875	62.375	22.375	46.625	6.5	0.5	0.5	0.5	6.5192022	1	0.5	1	0.5	1.118034	1	0.5	-1.9749132	-2.3162749	-1.949054	-2.3135495	-1.9296148	-2.3052547	-4.4403486	-5.3163619	-4.4254093	-5.2465367	-4.3248544	-5.1376472	1.1331062	1.1819232	169.5	232.875	200	346.875	93.375	270.875	32.25	72.125	11.5	22.5	1.25	3.375	0	0.625	0	0	0.0867052	0.12859097	0.010377359	0.025362318	0.33929408	0.52892375	0.32038036	0.50073993	0.30413321	0.42470616	0.35941282	0.30174422	0.47265422	0.28244919	0.52830249	0.24912761	0.44361633	0.41721895	0.69890308	0.64258498	0.2438675	0.1815457	0.5475356	0.15522556	0.9750604	0.24244481	1.3431569	1.3889649	1.8991296	2.397295	2.5391667	4.231811	0	6.3769078	0	0	1.2089783	1.2547381	240.49232	293.98566	290.75	368.875	605.5	843.625	328.875	569.875	121.5	295.5	39.375	76	13.125	23.5	1.375	3.5	0	0.625	0	0	436	610.75	128.875	223	28.125	24.625	7.125	3.875	1.625	1	0.125	0.125	0	0	110.112	167.12	62	206	7	15	36	56
Hydroquinone	2-hydroxybenzoic acid	No	OP	Oc1ccc(O)cc1	O=C(O)c1c(O)cccc1	2.2655861	2.2092648	-34394.949	-44749.195	-132538.2	-188477.86	-65.657272	-113.93039	-8.7336998	-9.4849396	8.7336998	9.4849396	0.23301999	-0.57546002	16.164759	18.726757	274.88693	297.78552	274.88693	297.78552	1	1	1	1	0	0	0	0	2	3	6	6	14	16	2	3	4	6	8	10	6	6	20.283419	24.083853	1.4488156	1.5052408	6	7	0	0	0	6	6	0	0	0	2	3	0	0	0	2.2646422	2.4522195	-2.1692731	-2.1709793	-0.75684702	-0.62934113	0.79791343	0.68945879	2.1309874	2.1936312	-1.9700137	-2.1012006	-0.70276606	-0.55085629	0.79322523	0.7430222	2.3751178	2.3323722	-1.8550557	-1.8643987	-0.59695941	-0.4516463	0.9400999	0.82462782	2.4445145	2.4917603	6.5592418	7.517242	0	1	0	0.1	6	6	14	16	0	1	8	10	1	1	0	1	0	0.1	8	9	0	0	5.9831276	7.5604777	4.2038283	5.1120768	3.309401	3.809401	3.9831276	4.5604777	3.7876937	4.7152143	2.2685809	2.728688	1.8213673	2.0773504	2.6329932	2.9831634	0	0	0	0	1.0499356	1.1161374	0.75463432	0.80527097	5	5	0.53364009	9.8512259	5.5413613	5.6355033	-14.992929	-14.146286	-11.889457	-8.6827421	8.16E-15	9.16E-07	0	0	3.66E+11	2.94E+10	-2.503916	-2.8619123	3.66E+11	2.94E+10	-13.231646	-11.879991	3.250742	3.4456532	4.6241078	17.286829	3.6309934	9.4528112	3.1034725	5.4635439	-0.76621825	-0.75821775	-0.46372244	-0.48944166	0.18543673	0.15040919	1.8931462	1.9886007	-0.76267397	-0.85426527	-0.311885	-0.35058248	0.15752824	0.1821873	2.110517	2.1185956	-0.43245378	-0.42783704	-0.25147852	-0.23844305	0.28108415	0.25775439	2.1841278	2.2727766	0	0.017509794	1.7703366	3.0430934	4.9581981	6.6146646	1.4276696	1.6588919	0.85245848	0.64015943	0.85214829	0.90837193	-0.91941267	-1.2585945	0	0	3.4274228	4.4170513	3.0372181	3.6347482	-0.003532042	-1.0069259	9.4504375	4.9767804	14	14	1.0237448	1.1925596	0.002109406	2.792654	6.125	8.1000004	2.52	3.4082839	1.8	1.9911112	4.3645353	5.5951948	1.6948504	2.2441437	1.1498824	1.2599444	0.9246543	1.2556422	2	3	2	2	0	0	1.29	1.273	-0.66097999	-0.99233001	2.2433197	1.5429585	-34511.742	-44891.316	-132479.31	-187387.88	-73.92952	-114.00329	-8.5236101	-9.2571297	8.5236101	9.2571297	0.12799001	-0.34658	3.030412	3.5745182	0	0.21303344	0.34659702	0.78696656	0.69053531	6	6	1	1	0	1	0	0	0.8377021	1.1435173	-0.8377021	-1.1435173	0.25941595	0.25686762	0.42954472	0.31399009	0	0	33.978584	27.728603	0	0	0	0	20.648346	20.648346	0	14.708499	0	0	49.019615	24.509808	0	24.509808	0	0	0	0	0	0	13.566921	15.535081	15.535081	0.69640094	0.54351544	0.54164976	0.55324155	0.13034795	0.20609452	0.30359903	0.45648456	0.45835027	0.44675845	0.17325108	0.25039005	82.998199	76.748222	64.554695	78.12162	15.535081	29.102001	36.183426	64.458847	54.626926	63.085449	20.648346	35.356846	0.40000001	0.40000001	0.66666669	0.66666669	2.2192328	2.0402913	-32066.877	-41581.129	-129397.34	-184630.39	-65.979332	-112.35474	-8.7619305	-9.3831501	8.7619305	9.3831501	0.17335001	-0.57612002	427.53601	630.51788	91.079468	214.55222	336.45654	427.45859	427.53601	619.02496	149.84116	249.78767	277.69485	367.12866	0	13.601581	119.18163	141.20706	119.18163	141.20706	3	3	0	0	1.9704664	2.1365707	1	1	1	0.69999999	1.0978	1.0904	50.770454	25.385227	0	7.7454643	0	0	0	25.385227	0	27.047791	0	0	0	0	70.572739	70.572739	0	0	10.486856	5.2434282	2.97716	3.5066099	0	23.862217	50.770454	25.385227	0	25.385227	10.486856	8.4290028	0	0	70.572739	70.572739	0	7.7454643	0	0	1.8412997	1.9955703	1.3539026	1.4570894	0	0.264063	40.459999	57.529999	0.8112781	0.72192812	4	4.321928	1.9905418	2.1508632	5.649457	6.3392239	119.18163	141.20706	145.91438	171.52238	104.875	123.75	127.77341	146.84282	0	0	0	0	80.151016	73.901039	0	14.708499	27.133842	40.700764	2.1986532	4.1316624	0.28940561	0.12891091	3.0693126	3.0399685	2.5533705	2.3863378	1.0295597	1.3811328	0.43906951	0.76460892	0.17743479	0.37496516	0.020964067	0.10444269	0	0.003713427	0	0	367.375	369.625	208.5	202.75	151.375	151.75	132.5	131.625	113.875	114	98.25	93.375	57.875	50.625	22.375	21	6.5	0.5	0.5	0.5	6.5192022	0.70710677	0.5	0.5	0.5	0.5	1	0.70710677	-1.9749132	-2.1349969	-1.949054	-2.1030979	-1.9296148	-2.0548558	-4.4403486	-5.5056005	-4.4254093	-5.1245027	-4.3248544	-5.0873437	1.1331062	1.1524351	169.5	216.375	200	266	93.375	181.875	32.25	79.125	11.5	29	1.25	7.75	0	0.375	0	0	0.0867052	0.19686985	0.010377359	0.05887939	0.33929408	1.4700758	0.32038036	1.4189216	0.30413321	1.5765135	0.35941282	1.8721858	0.47265422	2.0826175	0.52830249	1.9935706	0.44361633	1.0258491	0.69890308	0.1923407	0.2438675	0.5624491	0.5475356	1.5517383	0.9750604	2.2290576	1.3431569	2.5174792	1.8991296	2.5570891	2.5391667	3.3663187	0	4.9499621	0	0	1.2089783	1.2391664	240.49232	265.80368	290.75	329.375	605.5	701.75	328.875	412.75	121.5	210.5	39.375	85.375	13.125	29.875	1.375	7.75	0	0.375	0	0	436	485.375	128.875	146.75	28.125	28.625	7.125	6.25	1.625	0.875	0.125	0	0	0	110.112	138.12199	62	114	7	12	36	46
Hydroquinone	3-hydroxybenzoic acid	Yes	OP	Oc1ccc(O)cc1	O=C(O)c1cc(O)ccc1	2.2655861	2.8390241	-34394.949	-44746.445	-132538.2	-185038.89	-65.657272	-111.17833	-8.7336998	-9.5076303	8.7336998	9.5076303	0.23301999	-0.58082002	16.164759	18.726757	274.88693	299.6662	274.88693	299.6662	1	1	1	1	0	0	0	0	2	3	6	6	14	16	2	3	4	6	8	10	6	6	20.283419	24.083853	1.4488156	1.5052408	6	7	0	0	0	6	6	0	0	0	2	3	0	0	0	2.2646422	2.3725212	-2.1692731	-2.1706212	-0.75684702	-0.63017851	0.79791343	0.6902262	2.1309874	2.1850998	-1.9700137	-2.1028779	-0.70276606	-0.55156702	0.79322523	0.75999343	2.3751178	2.3307672	-1.8550557	-1.8625317	-0.59695941	-0.46554083	0.9400999	0.82842892	2.4445145	2.4875474	6.5592418	7.517242	0	1	0	0.1	6	6	14	16	0	1	8	10	1	1	0	1	0	0.1	8	9	0	0	5.9831276	7.5604777	4.2038283	5.1120768	3.309401	3.809401	3.9831276	4.5604777	3.7876937	4.6983771	2.2685809	2.7227049	1.8213673	2.0713673	2.6329932	2.9663265	0	0	0	0	1.0499356	1.0994786	0.75463432	0.80527097	5	5	0.53364009	2.8016026	5.5413613	5.4474435	-14.992929	-19.48101	-11.889457	-14.115073	8.16E-15	5.48E-15	0	0	3.66E+11	9.16E+09	-2.503916	-3.4495621	3.66E+11	9.16E+09	-13.231646	-14.33236	3.250742	3.3937416	4.6241078	11.861645	3.6309934	8.075491	3.1034725	5.3659377	-0.76621825	-0.76410663	-0.46372244	-0.49608746	0.18543673	0.1732516	1.8931462	1.9832846	-0.76267397	-0.85417759	-0.311885	-0.40398043	0.15752824	0.19417298	2.110517	2.1149628	-0.43245378	-0.4296048	-0.25147852	-0.24104726	0.28108415	0.27034467	2.1841278	2.269201	0	0	1.7703366	3.1215293	4.9581981	6.6013584	1.4276696	1.8601425	0.85245848	0.6070686	0.85214829	0.87450016	-0.91941267	-1.2297851	0	0	3.4274228	4.4001555	3.0372181	3.6324797	-0.003532042	-0.99912733	9.4504375	4.6395445	14	14	1.0237448	1.0527486	0.002109406	3.2449009	6.125	8.1000004	2.52	3.4082839	1.8	2.2857144	4.3645353	5.5951948	1.6948504	2.2441437	1.1498824	1.4463648	0.9246543	1.2556422	2	3	2	2	0	0	1.29	1.312	-0.66097999	-0.99233001	2.2433197	2.723069	-34511.742	-44890.02	-132479.31	-184430.08	-73.92952	-112.70806	-8.5236101	-9.2323599	8.5236101	9.2323599	0.12799001	-0.60861999	3.030412	3.5707798	0	0.21303344	0.26277322	0.78696656	0.73722678	6	6	1	1	0	1	0	0	0.8377021	1.1050156	-0.8377021	-1.1050156	0.25941595	0.26363117	0.42954472	0.32561678	0	2.2085397	33.978584	25.520063	0	0	0	0	20.648346	20.648346	0	14.708499	0	0	49.019615	36.764713	0	12.254904	0	0	0	0	0	0	13.566921	15.535081	15.535081	0.69640094	0.54351544	0.54164976	0.55324155	0.13034795	0.20609452	0.30359903	0.45648456	0.45835027	0.44675845	0.17325108	0.25039005	82.998199	76.748222	64.554695	78.12162	15.535081	29.102001	36.183426	64.458847	54.626926	63.085449	20.648346	35.356846	0.40000001	0.40000001	0.66666669	0.66666669	2.2192328	2.7731206	-32066.877	-41579.406	-129397.34	-180683.84	-65.979332	-110.63077	-8.7619305	-9.5241804	8.7619305	9.5241804	0.17335001	-0.59915	427.53601	723.80609	91.079468	190.19685	336.45654	533.60925	427.53601	723.80609	149.84116	208.28195	277.69485	515.52417	0	0	119.18163	141.20706	119.18163	141.20706	3	3	0	0	1.9704664	2.2891786	1	1	1	0	1.0978	1.0904	50.770454	25.385227	0	7.7454643	0	0	0	25.385227	0	27.047791	0	0	0	0	70.572739	70.572739	0	0	10.486856	5.2434282	2.97716	3.5066099	0	23.862217	50.770454	25.385227	0	25.385227	10.486856	8.4290028	0	0	70.572739	70.572739	0	7.7454643	0	0	1.8412997	2.1080084	1.3539026	1.4566977	0	0	40.459999	57.529999	0.8112781	0.72192812	4	4.321928	1.9905418	2.2245147	5.649457	6.3255587	119.18163	141.20706	145.91438	171.52238	104.875	125.625	127.77341	149.19888	0	0	0	0	80.151016	73.901039	0	14.708499	27.133842	40.700764	2.1986532	3.5663154	0.28940561	0.13785452	3.0693126	3.062412	2.5533705	2.5383334	1.0295597	1.494061	0.43906951	0.70181119	0.17743479	0.34213299	0.020964067	0.10855518	0	0.005017896	0	0	367.375	377.75	208.5	215	151.375	155	132.5	130.5	113.875	110.5	98.25	90.875	57.875	56.125	22.375	29.125	6.5	0.5	0.5	6.5	6.5192022	6.5192022	0.5	0.5	0.5	0.5	1	0.70710677	-1.9749132	-2.0596762	-1.949054	-2.0423212	-1.9296148	-2.0259612	-4.4403486	-5.46488	-4.4254093	-5.2530823	-4.3248544	-5.2429376	1.1331062	1.1661102	169.5	213	200	269.25	93.375	182.5	32.25	68.875	11.5	28	1.25	7.875	0	0.5	0	0	0.0867052	0.1967742	0.010377359	0.062260535	0.33929408	1.049677	0.32038036	0.97983366	0.30413321	1.0842074	0.35941282	1.2758275	0.47265422	1.4623747	0.52830249	1.4710184	0.44361633	0.8534463	0.69890308	0.56801653	0.2438675	0.44627661	0.5475356	1.108584	0.9750604	1.7599983	1.3431569	2.2664952	1.8991296	2.4883437	2.5391667	3.1609869	0	5.3158832	0	0	1.2089783	1.2267995	240.49232	269.90964	290.75	331.125	605.5	721.125	328.875	435.125	121.5	210.125	39.375	76.5	13.125	30.5	1.375	8.125	0	0.5	0	0	436	508.125	128.875	165.875	28.125	27.625	7.125	7.625	1.625	2.5	0.125	0.25	0	0	110.112	138.12199	62	117	7	11	36	46
Hydroquinone	4-hydroxybenzoic acid	No	OP	Oc1ccc(O)cc1	O=C(O)c1ccc(O)cc1	2.2655861	1.9462641	-34394.949	-44748.18	-132538.2	-184306.38	-65.657272	-112.91412	-8.7336998	-9.60781	8.7336998	9.60781	0.23301999	-0.48146999	16.164759	18.726757	274.88693	301.81879	274.88693	301.81879	1	1	1	1	0	0	0	0	2	3	6	6	14	16	2	3	4	6	8	10	6	6	20.283419	24.083853	1.4488156	1.5052408	6	7	0	0	0	6	6	0	0	0	2	3	0	0	0	2.2646422	2.3101141	-2.1692731	-2.1704814	-0.75684702	-0.64125836	0.79791343	0.70453465	2.1309874	2.1825616	-1.9700137	-2.103312	-0.70276606	-0.53807992	0.79322523	0.80591482	2.3751178	2.3302937	-1.8550557	-1.8619499	-0.59695941	-0.49986199	0.9400999	0.85431087	2.4445145	2.4863067	6.5592418	7.517242	0	1	0	0.1	6	6	14	16	0	1	8	10	1	1	0	1	0	0.1	8	9	0	0	5.9831276	7.5604777	4.2038283	5.1120768	3.309401	3.809401	3.9831276	4.5604777	3.7876937	4.6983771	2.2685809	2.7227049	1.8213673	2.0713673	2.6329932	2.9663265	0	0	0	0	1.0499356	1.0983857	0.75463432	0.80527097	5	6	0.53364009	6.2560349	5.5413613	5.5695858	-14.992929	-16.003515	-11.889457	-10.624135	8.16E-15	7.13E-14	0	0	3.66E+11	1.45E+09	-2.503916	-2.6427453	3.66E+11	1.45E+09	-13.231646	-14.307468	3.250742	3.3848412	4.6241078	11.998507	3.6309934	7.9257431	3.1034725	5.3793807	-0.76621825	-0.76520085	-0.46372244	-0.49077448	0.18543673	0.15806064	1.8931462	1.9810377	-0.76267397	-0.85407144	-0.311885	-0.3547875	0.15752824	0.16445385	2.110517	2.1131144	-0.43245378	-0.4296844	-0.25147852	-0.23703328	0.28108415	0.25962123	2.1841278	2.2674515	0	0	1.7703366	3.1222901	4.9581981	6.7117357	1.4276696	1.9519131	0.85245848	0.58162862	0.85214829	0.85147381	-0.91941267	-1.2127537	0	0	3.4274228	4.4138756	3.0372181	3.6343219	-0.003532042	-0.99062496	9.4504375	5.2714386	14	14	1.0237448	1.1828648	0.002109406	2.3891377	6.125	8.1000004	2.52	3.4082839	1.8	2.2857144	4.3645353	5.5951948	1.6948504	2.2441437	1.1498824	1.4463648	0.9246543	1.2556422	2	3	2	2	0	0	1.29	1.275	-0.66097999	-0.99233001	2.2433197	1.9109356	-34511.742	-44891.781	-132479.31	-183665.55	-73.92952	-114.46594	-8.5236101	-9.3487902	8.5236101	9.3487902	0.12799001	-0.53271002	3.030412	3.5707798	0	0.21303344	0.17094104	0.78696656	0.82905895	6	6	1	1	0	1	0	0	0.8377021	1.1020565	-0.8377021	-1.1020565	0.25941595	0.26426756	0.42954472	0.32650965	0	2.2085397	33.978584	25.520063	0	0	0	0	20.648346	20.648346	0	14.708499	0	0	49.019615	49.019615	0	0	0	0	0	0	0	0	13.566921	15.535081	15.535081	0.69640094	0.54351544	0.54164976	0.55324155	0.13034795	0.20609452	0.30359903	0.45648456	0.45835027	0.44675845	0.17325108	0.25039005	82.998199	76.748222	64.554695	78.12162	15.535081	29.102001	36.183426	64.458847	54.626926	63.085449	20.648346	35.356846	0.40000001	0.5	0.66666669	1	2.2192328	1.9509354	-32066.877	-41580.711	-129397.34	-179973.73	-65.979332	-111.9367	-8.7619305	-9.5935497	8.7619305	9.5935497	0.17335001	-0.49816	427.53601	772.58942	91.079468	132.06725	336.45654	640.52216	427.53601	772.58942	149.84116	231.91406	277.69485	540.67535	0	0	119.18163	141.20706	119.18163	141.20706	3	3	0	0	1.9704664	2.3650644	1	1	1	0.69999999	1.0978	1.0904	50.770454	25.385227	0	7.7454643	0	0	0	25.385227	0	27.047791	0	0	0	0	70.572739	70.572739	0	0	10.486856	5.2434282	2.97716	3.5066099	0	23.862217	50.770454	25.385227	0	25.385227	10.486856	8.4290028	0	0	70.572739	70.572739	0	7.7454643	0	0	1.8412997	2.2261798	1.3539026	1.3198532	0	0	40.459999	57.529999	0.8112781	0.72192812	4	4.321928	1.9905418	2.3442218	5.649457	6.3056221	119.18163	141.20706	145.91438	171.52238	104.875	125.75	127.77341	149.03252	0	0	0	0	80.151016	73.901039	0	14.708499	27.133842	40.700764	2.1986532	2.4117165	0.28940561	0.15394704	3.0693126	3.1048694	2.5533705	2.7387249	1.0295597	1.6164911	0.43906951	0.68607146	0.17743479	0.28325644	0.020964067	0.068641849	0	0.004217042	0	0	367.375	368.75	208.5	213.5	151.375	153.625	132.5	125.25	113.875	101.625	98.25	81.25	57.875	55.25	22.375	31	6.5	0.5	0.5	6.5	6.5192022	6.5192022	0.5	1.118034	0.5	1	1	0.5	-1.9749132	-2.0457997	-1.949054	-2.0325243	-1.9296148	-2.0230308	-4.4403486	-5.2618818	-4.4254093	-5.1788659	-4.3248544	-5.0612154	1.1331062	1.1655921	169.5	221.625	200	297.75	93.375	186	32.25	62.625	11.5	23	1.25	5.125	0	0.5	0	0	0.0867052	0.15947925	0.010377359	0.041916169	0.33929408	0.52295333	0.32038036	0.56555277	0.30413321	0.60903949	0.35941282	0.61203992	0.47265422	0.68574673	0.52830249	0.67236489	0.44361633	0.55517715	0.69890308	0.67586619	0.2438675	0.17141619	0.5475356	0.43332669	0.9750604	0.93094522	1.3431569	1.3895357	1.8991296	1.8079216	2.5391667	2.7622209	0	5.6503105	0	0	1.2089783	1.2242482	240.49232	268.43005	290.75	328.625	605.5	732.625	328.875	462.625	121.5	214.125	39.375	70	13.125	24.5	1.375	5.25	0	0.5	0	0	436	511	128.875	164.875	28.125	28.125	7.125	7.375	1.625	1.5	0.125	0.125	0	0	110.112	138.12199	62	120	7	11	36	46
Hydroquinone	2-fluorobenzoic acid	No	OP	Oc1ccc(O)cc1	Fc1c(C(=O)O)cccc1	2.2655861	3.5717735	-34394.949	-48221.813	-132538.2	-191094.77	-65.657272	-109.65884	-8.7336998	-9.9384804	8.7336998	9.9384804	0.23301999	-0.72428	16.164759	17.814964	274.88693	292.99442	274.88693	292.99442	1	1	1	1	0	0	0	0	2	2	6	6	14	15	2	2	4	4	8	10	6	7	20.283419	25.342234	1.4488156	1.6894822	6	7	0	0	1	6	5	0	0	0	2	2	0	0	0	2.2646422	2.4522195	-2.1692731	-2.1363075	-0.75684702	-0.64855653	0.79791343	0.67737442	2.1309874	2.1923816	-1.9700137	-2.115344	-0.70276606	-0.52190381	0.79322523	0.78134865	2.3751178	2.2570982	-1.8550557	-1.8477132	-0.59695941	-0.46572989	0.9400999	0.83215553	2.4445145	2.4719689	6.5592418	7.6270351	0	1	0	0.1	6	6	14	15	0	1	8	10	1	1	0	1	0	0.1	8	8	0	0	5.9831276	7.5604777	4.2038283	5.0428276	3.309401	3.809401	3.9831276	4.5604777	3.7876937	4.7152143	2.2685809	2.6940634	1.8213673	2.0773504	2.6329932	2.9831634	0	0	0	0	1.0499356	1.1449479	0.75463432	0.84333068	5	5	0.53364009	9.7888842	5.5413613	5.6225281	-14.992929	-13.546141	-11.889457	-5.9350109	8.16E-15	0.000302362	0	0	3.66E+11	1.16E+12	-2.503916	-2.1986952	3.66E+11	1.16E+12	-13.231646	-9.9654894	3.250742	3.0358975	4.6241078	13.035922	3.6309934	7.0651665	3.1034725	7.6111298	-0.76621825	-0.73418385	-0.46372244	-0.45513391	0.18543673	0.098670796	1.8931462	1.9634243	-0.76267397	-0.85425341	-0.311885	-0.30614787	0.15752824	0.22882183	2.110517	2.0450544	-0.43245378	-0.40479973	-0.25147852	-0.22427261	0.28108415	0.21918669	2.1841278	2.2342744	0	4.38E-08	1.7703366	2.5859711	4.9581981	4.9909692	1.4276696	2.0728431	0.85245848	1.258094	0.85214829	1.5438982	-0.91941267	-1.7199037	0	0	3.4274228	4.3627906	3.0372181	3.4875305	-0.003532042	-0.99850035	9.4504375	4.1766448	14	14	1.0237448	1.0113137	0.002109406	3.8765707	6.125	8.1000004	2.52	3.4082839	1.8	1.9911112	4.3645353	5.4760385	1.6948504	2.1897676	1.1498824	1.2263077	0.9246543	1.1991251	2	2	2	1	0	0	1.29	1.734	-0.66097999	-1.64926	2.2433197	3.7041655	-34511.742	-48182.938	-132479.31	-190225.47	-73.92952	-110.5838	-8.5236101	-9.8157701	8.5236101	9.8157701	0.12799001	-0.76341999	3.030412	3.5022712	0	0.21303344	0.35098252	0.78696656	0.64901757	6	6	1	1	0	1	0	0	0.8377021	0.98304206	-0.8377021	-0.98304206	0.25941595	0.29909348	0.42954472	0.33306968	0	0	33.978584	19.270084	0	9.0208454	0	0	20.648346	10.324173	0	14.708499	0	0	49.019615	24.509808	0	24.509808	0	0	0	0	11.908636	0	13.566921	15.535081	7.7675405	0.69640094	0.5701943	0.54164976	0.60671842	0.13034795	0.24518032	0.30359903	0.4298057	0.45835027	0.39328158	0.17325108	0.18462536	82.998199	77.310547	64.554695	82.262711	15.535081	33.243095	36.183426	58.275768	54.626926	53.323601	20.648346	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	2.2192328	3.5102615	-32066.877	-44598.461	-129397.34	-184929.5	-65.979332	-106.93041	-8.7619305	-10.14955	8.7619305	10.14955	0.17335001	-0.79751003	427.53601	639.79236	91.079468	224.55592	336.45654	415.23648	427.53601	639.79236	149.84116	248.80649	277.69485	388.52008	0	2.4658139	119.18163	135.58632	119.18163	135.58632	3	3	0	0	1.9704664	2.1368809	1	1	1	0.69999999	1.0978	1.5239	50.770454	0	0	7.7454643	0	9.1210184	0	25.385227	0	27.047791	0	0	0	0	70.572739	70.572739	0	0	10.486856	14.960114	2.97716	3.3359301	0	23.862217	50.770454	14.960114	0	34.506245	10.486856	3.185575	0	0	70.572739	70.572739	0	7.7454643	0	0	1.8412997	2.0368905	1.3539026	1.3882616	0	0.000426387	40.459999	37.299999	0.8112781	0.72192812	4	4.321928	1.9905418	2.1508632	5.649457	6.3392239	119.18163	135.58632	145.91438	166.14241	104.875	122.375	127.77341	145.16074	0	0	0	0	80.151016	86.372002	0	14.708499	27.133842	27.133842	2.1986532	5.1482549	0.28940561	0.18801424	3.0693126	3.005841	2.5533705	2.3081424	1.0295597	1.4474674	0.43906951	0.71343935	0.17743479	0.24446034	0.020964067	0.061988842	0	0.00883751	0	0	367.375	364.125	208.5	197.875	151.375	147.5	132.5	127.75	113.875	110.625	98.25	87.5	57.875	43.875	22.375	21.75	6.5	0.5	0.5	6.5192022	6.5192022	6.5383482	0.5	1.118034	0.5	0.70710677	1	0.5	-1.9749132	-2.025424	-1.949054	-2.0213542	-1.9296148	-2.0208437	-4.4403486	-5.3025527	-4.4254093	-5.250453	-4.3248544	-5.1961884	1.1331062	1.1511935	169.5	192.75	200	256.875	93.375	178.25	32.25	66	11.5	19.5	1.25	4.625	0	0.75	0	0	0.0867052	0.13559322	0.010377359	0.036203522	0.33929408	1.5293995	0.32038036	1.4493333	0.30413321	1.6374543	0.35941282	1.9597934	0.47265422	2.1422534	0.52830249	2.0369756	0.44361633	0.94104624	0.69890308	0.77318722	0.2438675	0.54732639	0.5475356	1.6216826	0.9750604	2.2356074	1.3431569	2.8066139	1.8991296	3.5671251	2.5391667	4.6777091	0	5.0500412	0	0	1.2089783	1.2318112	240.49232	261.80963	290.75	322.5	605.5	662.25	328.875	380.875	121.5	194.125	39.375	69.625	13.125	20	1.375	4.625	0	0.75	0	0	436	469.5	128.875	124	28.125	15.875	7.125	3.625	1.625	0.5	0.125	0	0	0	110.112	140.11299	62	114	7	12	36	46
Hydroquinone	3-fluorobenzoic acid	No	OP	Oc1ccc(O)cc1	Fc1cc(C(=O)O)ccc1	2.2655861	2.7588096	-34394.949	-48224.105	-132538.2	-187610.88	-65.657272	-111.95262	-8.7336998	-9.9506302	8.7336998	9.9506302	0.23301999	-0.75435001	16.164759	17.814964	274.88693	296.91403	274.88693	296.91403	1	1	1	1	0	0	0	0	2	2	6	6	14	15	2	2	4	4	8	10	6	7	20.283419	25.342234	1.4488156	1.6894822	6	7	0	0	1	6	5	0	0	0	2	2	0	0	0	2.2646422	2.3725212	-2.1692731	-2.1381588	-0.75684702	-0.65131921	0.79791343	0.67745996	2.1309874	2.1840715	-1.9700137	-2.1111095	-0.70276606	-0.52545899	0.79322523	0.79445976	2.3751178	2.2575018	-1.8550557	-1.8475949	-0.59695941	-0.4656294	0.9400999	0.83216125	2.4445145	2.4722297	6.5592418	7.6270351	0	1	0	0.1	6	6	14	15	0	1	8	10	1	1	0	1	0	0.1	8	8	0	0	5.9831276	7.5604777	4.2038283	5.0428276	3.309401	3.809401	3.9831276	4.5604777	3.7876937	4.6983771	2.2685809	2.6880803	1.8213673	2.0713673	2.6329932	2.9663265	0	0	0	0	1.0499356	1.1472917	0.75463432	0.84333068	5	5	0.53364009	7.71557	5.5413613	5.5147858	-14.992929	-14.059291	-11.889457	-8.6335773	8.16E-15	0.000625788	0	0	3.66E+11	7.35E+09	-2.503916	-2.6109505	3.66E+11	7.35E+09	-13.231646	-8.1731081	3.250742	2.8957577	4.6241078	10.782965	3.6309934	7.9379778	3.1034725	5.4257135	-0.76621825	-0.72163403	-0.46372244	-0.46268457	0.18543673	0.10673767	1.8931462	1.9602948	-0.76267397	-0.85412097	-0.311885	-0.30538699	0.15752824	0.24338162	2.110517	2.0452645	-0.43245378	-0.40541816	-0.25147852	-0.22428694	0.28108415	0.21918418	2.1841278	2.2343802	0	1.13E-07	1.7703366	2.6463332	4.9581981	5.2190413	1.4276696	2.3515117	0.85245848	1.1821883	0.85214829	1.4543204	-0.91941267	-1.6537409	0	0	3.4274228	4.3519249	3.0372181	3.4860716	-0.003532042	-0.99716264	9.4504375	4.4541459	14	14	1.0237448	1.0196649	0.002109406	3.4964387	6.125	8.1000004	2.52	3.4082839	1.8	2.2857144	4.3645353	5.4760385	1.6948504	2.1897676	1.1498824	1.4077512	0.9246543	1.1991251	2	2	2	1	0	0	1.29	1.773	-0.66097999	-1.64926	2.2433197	2.5570166	-34511.742	-48185.258	-132479.31	-186910.69	-73.92952	-112.90647	-8.5236101	-9.8275404	8.5236101	9.8275404	0.12799001	-0.65065002	3.030412	3.4985328	0	0.21303344	0.25354403	0.78696656	0.74645615	6	6	1	1	0	1	0	0	0.8377021	0.93940121	-0.8377021	-0.93940121	0.25941595	0.31011641	0.42954472	0.34861428	0	2.2085397	33.978584	17.061544	0	9.0208454	0	0	20.648346	10.324173	0	14.708499	0	0	49.019615	36.764713	0	12.254904	0	0	0	0	11.908636	0	13.566921	15.535081	7.7675405	0.69640094	0.5701943	0.54164976	0.60671842	0.13034795	0.24518032	0.30359903	0.4298057	0.45835027	0.39328158	0.17325108	0.18462536	82.998199	77.310547	64.554695	82.262711	15.535081	33.243095	36.183426	58.275768	54.626926	53.323601	20.648346	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	2.2192328	2.734513	-32066.877	-44600.344	-129397.34	-181687.03	-65.979332	-108.81251	-8.7619305	-10.16468	8.7619305	10.16468	0.17335001	-0.82251	427.53601	743.23785	91.079468	188.4435	336.45654	554.79443	427.53601	743.23779	149.84116	343.15234	277.69485	398.17014	0	1.9153807	119.18163	135.58632	119.18163	135.58632	3	3	0	0	1.9704664	2.3031631	1	1	1	0	1.0978	1.5239	50.770454	0	0	7.7454643	0	9.1210184	0	25.385227	0	27.047791	0	0	0	0	70.572739	70.572739	0	0	10.486856	14.960114	2.97716	3.3359301	0	23.862217	50.770454	14.960114	0	34.506245	10.486856	3.185575	0	0	70.572739	70.572739	0	7.7454643	0	0	1.8412997	2.0484056	1.3539026	1.3794743	0	0.000688231	40.459999	37.299999	0.8112781	0.72192812	4	4.321928	1.9905418	2.2245147	5.649457	6.3255587	119.18163	135.58632	145.91438	166.14241	104.875	122.125	127.77341	146.39922	0	0	0	0	80.151016	86.372002	0	14.708499	27.133842	27.133842	2.1986532	4.8538713	0.28940561	0.17197098	3.0693126	3.0586987	2.5533705	2.540555	1.0295597	1.7358768	0.43906951	0.68097872	0.17743479	0.22886795	0.020964067	0.065369934	0	0.000932172	0	0	367.375	337.125	208.5	185	151.375	133.125	132.5	111.875	113.875	92	98.25	73.5	57.875	41.125	22.375	23.625	6.5	0.5	0.5	6.5	6.5192022	6.5192022	0.5	0.5	0.5	1	1	1.118034	-1.9749132	-2.0117712	-1.949054	-2.0055261	-1.9296148	-2.0019245	-4.4403486	-5.2233052	-4.4254093	-4.9830217	-4.3248544	-4.9325185	1.1331062	1.1562792	169.5	221.625	200	309.375	93.375	207.75	32.25	63.625	11.5	17.75	1.25	5.125	0	0.125	0	0	0.0867052	0.14178404	0.010377359	0.046927374	0.33929408	1.2022094	0.32038036	1.1247599	0.30413321	1.3050123	0.35941282	1.5460664	0.47265422	1.6596867	0.52830249	1.5717483	0.44361633	0.84843987	0.69890308	0.82332677	0.2438675	0.56060904	0.5475356	1.1239061	0.9750604	1.5259557	1.3431569	2.6362422	1.8991296	4.0091686	2.5391667	4.8239865	0	5.6107435	0	0	1.2089783	1.2286075	240.49232	263.91666	290.75	324.25	605.5	693	328.875	436.25	121.5	221.625	39.375	67.625	13.125	18.875	1.375	5.25	0	0.125	0	0	436	471.375	128.875	126.875	28.125	13.875	7.125	4	1.625	1.125	0.125	0.125	0	0	110.112	140.11299	62	117	7	11	36	46
Hydroquinone	4-fluorobenzoic acid	No	OP	Oc1ccc(O)cc1	Fc1ccc(C(=O)O)cc1	2.2655861	1.2798125	-34394.949	-48225.148	-132538.2	-186939	-65.657272	-112.99735	-8.7336998	-10.03742	8.7336998	10.03742	0.23301999	-0.77661997	16.164759	17.814964	274.88693	296.60992	274.88693	296.60992	1	1	1	1	0	0	0	0	2	2	6	6	14	15	2	2	4	4	8	10	6	7	20.283419	25.342234	1.4488156	1.6894822	6	7	0	0	1	6	5	0	0	0	2	2	0	0	0	2.2646422	2.3101141	-2.1692731	-2.1387479	-0.75684702	-0.64731956	0.79791343	0.68122798	2.1309874	2.1815917	-1.9700137	-2.1100173	-0.70276606	-0.53844631	0.79322523	0.8084963	2.3751178	2.2576365	-1.8550557	-1.8475577	-0.59695941	-0.46555173	0.9400999	0.83218861	2.4445145	2.472306	6.5592418	7.6270351	0	1	0	0.1	6	6	14	15	0	1	8	10	1	1	0	1	0	0.1	8	8	0	0	5.9831276	7.5604777	4.2038283	5.0428276	3.309401	3.809401	3.9831276	4.5604777	3.7876937	4.6983771	2.2685809	2.6880803	1.8213673	2.0713673	2.6329932	2.9663265	0	0	0	0	1.0499356	1.154381	0.75463432	0.84333068	5	6	0.53364009	13.501907	5.5413613	5.5992026	-14.992929	-8.1875992	-11.889457	-2.7631946	8.16E-15	7.51E-05	0	0	3.66E+11	1.95E+10	-2.503916	-2.413111	3.66E+11	1.95E+10	-13.231646	-8.1007566	3.250742	2.9608829	4.6241078	10.824347	3.6309934	7.7049408	3.1034725	5.4244051	-0.76621825	-0.70597446	-0.46372244	-0.44709918	0.18543673	0.11224816	1.8931462	1.959313	-0.76267397	-0.85415035	-0.311885	-0.31214628	0.15752824	0.22895479	2.110517	2.0453751	-0.43245378	-0.40573141	-0.25147852	-0.22442247	0.28108415	0.21901943	2.1841278	2.2344239	0	1.48E-08	1.7703366	2.6693251	4.9581981	5.285675	1.4276696	2.4476423	0.85245848	1.151463	0.85214829	1.4324014	-0.91941267	-1.6386769	0	0	3.4274228	4.3606024	3.0372181	3.4872365	-0.003532042	-0.9959709	9.4504375	4.6069608	14	14	1.0237448	1.0265855	0.002109406	3.2873797	6.125	8.1000004	2.52	3.4082839	1.8	2.2857144	4.3645353	5.4760385	1.6948504	2.1897676	1.1498824	1.4077512	0.9246543	1.1991251	2	2	2	1	0	0	1.29	1.7359999	-0.66097999	-1.64926	2.2433197	1.2538329	-34511.742	-48184.191	-132479.31	-186299.98	-73.92952	-111.83905	-8.5236101	-9.9239998	8.5236101	9.9239998	0.12799001	-0.90851998	3.030412	3.4985328	0	0.21303344	0.16581666	0.78696656	0.83418334	6	6	1	1	0	1	0	0	0.8377021	0.93617487	-0.8377021	-0.93617487	0.25941595	0.31109351	0.42954472	0.34981659	0	2.2085397	33.978584	17.061544	0	9.0208454	0	0	20.648346	10.324173	0	14.708499	0	0	49.019615	49.019615	0	0	0	0	0	0	11.908636	0	13.566921	15.535081	7.7675405	0.69640094	0.5701943	0.54164976	0.60671842	0.13034795	0.24518032	0.30359903	0.4298057	0.45835027	0.39328158	0.17325108	0.18462536	82.998199	77.310547	64.554695	82.262711	15.535081	33.243095	36.183426	58.275768	54.626926	53.323601	20.648346	25.032671	0.40000001	0.5	0.66666669	1	2.2192328	1.2300187	-32066.877	-44600.992	-129397.34	-181037.22	-65.979332	-109.4613	-8.7619305	-10.21745	8.7619305	10.21745	0.17335001	-0.82739002	427.53601	793.34906	91.079468	131.55049	336.45654	661.79858	427.53601	793.34906	149.84116	654.57642	277.69485	137.09248	0	1.6801511	119.18163	135.58632	119.18163	135.58632	3	3	0	0	1.9704664	2.3795397	1	1	1	0.69999999	1.0978	1.5239	50.770454	0	0	7.7454643	0	9.1210184	0	25.385227	0	27.047791	0	0	0	0	70.572739	70.572739	0	0	10.486856	14.960114	2.97716	3.3359301	0	23.862217	50.770454	14.960114	0	34.506245	10.486856	3.185575	0	0	70.572739	70.572739	0	7.7454643	0	0	1.8412997	2.062712	1.3539026	1.3615068	0	0.000251138	40.459999	37.299999	0.8112781	0.72192812	4	4.321928	1.9905418	2.3442218	5.649457	6.3056221	119.18163	135.58632	145.91438	166.14241	104.875	121.375	127.77341	146.41153	0	0	0	0	80.151016	86.372002	0	14.708499	27.133842	27.133842	2.1986532	4.5199099	0.28940561	0.18479002	3.0693126	3.0801761	2.5533705	2.6882861	1.0295597	1.8111663	0.43906951	0.62099952	0.17743479	0.21466331	0.020964067	0.059320621	0	0.002844139	0	0	367.375	333.5	208.5	187.875	151.375	133.125	132.5	108	113.875	86	98.25	66.25	57.875	42.375	22.375	23.875	6.5	0.5	0.5	6.5	6.5192022	6.5192022	0.5	1.118034	0.5	0.70710677	1	0.5	-1.9749132	-2.0114191	-1.949054	-2.0016785	-1.9296148	-1.9963641	-4.4403486	-5.1852365	-4.4254093	-5.075253	-4.3248544	-5.0715823	1.1331062	1.1588001	169.5	226.875	200	324.625	93.375	209.125	32.25	54.625	11.5	15.875	1.25	4.375	0	0.375	0	0	0.0867052	0.12769952	0.010377359	0.041666668	0.33929408	0.1317993	0.32038036	0.10576729	0.30413321	0.16802034	0.35941282	0.12198638	0.47265422	0.1343191	0.52830249	0.21387638	0.44361633	0.53024578	0.69890308	0.9152056	0.2438675	0.52898407	0.5475356	0.60130906	0.9750604	0.93889904	1.3431569	2.8003414	1.8991296	4.4373584	2.5391667	5.1800461	0	5.7185602	0	0	1.2089783	1.2230924	240.49232	263.26709	290.75	322	605.5	701.25	328.875	453.625	121.5	223	39.375	58.375	13.125	17	1.375	4.5	0	0.375	0	0	436	474.375	128.875	129	28.125	13.875	7.125	3.75	1.625	1.125	0.125	0.125	0	0	110.112	140.11299	62	120	7	11	36	46
Hydroquinone	2-aminobenzoic acid	No	OP	Oc1ccc(O)cc1	O=C(O)c1c(N)cccc1	2.2655861	1.8702676	-34394.949	-42454.48	-132538.2	-185919.45	-65.657272	-72.664513	-8.7336998	-8.6809797	8.7336998	8.6809797	0.23301999	-0.24627	16.164759	19.691551	274.88693	305.10773	274.88693	305.10773	1	1	1	1	0	0	0	0	2	2	6	6	14	17	2	3	4	5	8	10	6	6	20.283419	28.183899	1.4488156	1.6578765	6	7	0	0	0	6	7	0	0	1	2	2	0	0	0	2.2646422	2.4522195	-2.1692731	-2.2257819	-0.75684702	-0.59424585	0.79791343	0.65435815	2.1309874	2.2051375	-1.9700137	-2.3451076	-0.70276606	-0.50715613	0.79322523	0.72391689	2.3751178	2.3097734	-1.8550557	-1.8886629	-0.59695941	-0.43132955	0.9400999	0.78920317	2.4445145	2.5302718	6.5592418	7.950449	0	1	0	0.1	6	6	14	17	0	1	8	10	1	2	0	1	0	0.1	8	10	0	0	5.9831276	7.5604777	4.2038283	5.2422132	3.309401	3.809401	3.9831276	4.5604777	3.7876937	4.7152143	2.2685809	2.7937562	1.8213673	2.0773504	2.6329932	2.9831634	0	0	0	0	1.0499356	1.0713906	0.75463432	0.77186263	5	5	0.53364009	11.882461	5.5413613	5.2541871	-14.992929	-12.142561	-11.889457	-7.1354923	8.16E-15	7.66E-05	0	0	3.66E+11	1.76E+12	-2.503916	-1.5653607	3.66E+11	1.76E+12	-13.231646	-13.181899	3.250742	4.1367579	4.6241078	15.999376	3.6309934	9.6269312	3.1034725	5.0070691	-0.76621825	-0.80815661	-0.46372244	-0.44099873	0.18543673	0.11981144	1.8931462	2.0233982	-0.76267397	-1.3344121	-0.311885	-0.31003183	0.15752824	0.18864295	2.110517	2.1306241	-0.43245378	-0.40645686	-0.25147852	-0.22021709	0.28108415	0.22727992	2.1841278	2.3249345	0	0.018886067	1.7703366	3.1770711	4.9581981	7.2799649	1.4276696	1.1760571	0.85245848	0.36359277	0.85214829	0.62380129	-0.91941267	-1.1724628	0	0	3.4274228	4.4804263	3.0372181	3.7950916	-0.003532042	-0.98924792	9.4504375	5.0361872	14	14	1.0237448	1.061231	0.002109406	2.7022099	6.125	8.1000004	2.52	3.4082839	1.8	1.9911112	4.3645353	5.2554688	1.6948504	2.0894046	1.1498824	1.1643749	0.9246543	1.09808	2	3	2	3	0	0	1.29	0.90899998	-0.66097999	-1.07516	2.2433197	1.8446927	-34511.742	-42564.742	-132479.31	-184861.63	-73.92952	-66.260918	-8.5236101	-9.1402903	8.5236101	9.1402903	0.12799001	-0.21468	3.030412	3.7460229	0	0.21303344	0.35185105	0.78696656	0.68967968	6	6	1	1	0	1	0	0	0.8377021	1.1003499	-0.8377021	-1.1003499	0.25941595	0.26604795	0.42954472	0.29758841	0	6.6995511	33.978584	19.270084	0	17.238026	0	0	20.648346	10.324173	0	14.708499	0	0	49.019615	24.509808	0	24.509808	0	0	0	0	0	0	13.566921	15.535081	14.418659	0.69640094	0.63497496	0.54164976	0.53017259	0.13034795	0.19267774	0.30359903	0.36502501	0.45835027	0.46982741	0.17325108	0.17234728	82.998199	92.22728	64.554695	77.005196	15.535081	27.98558	36.183426	53.018253	54.626926	68.240334	20.648346	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	2.2192328	1.567044	-32066.877	-38905.734	-129397.34	-180499.42	-65.979332	-67.67437	-8.7619305	-8.8607302	8.7619305	8.8607302	0.17335001	-0.31031001	427.53601	637.51495	91.079468	219.74718	336.45654	430.73666	427.53601	624.54602	149.84116	270.51535	277.69485	351.68195	0	15.31763	119.18163	145.24553	119.18163	145.24553	3	3	0	0	1.9704664	2.1560869	1	1	1	0.69999999	1.0978	0.96700001	50.770454	32.897186	0	7.7454643	0	0	0	25.385227	0	27.047791	0	0	0	0	70.572739	70.572739	0	0	10.486856	2.7567475	2.97716	3.7813699	0	23.862217	50.770454	0	0	25.385227	10.486856	3.185575	0	2.7567475	70.572739	103.46992	0	7.7454643	0	0	1.8412997	1.9412261	1.3539026	1.6122683	0	0.26677608	40.459999	63.32	0.8112781	0.72192812	4	4.321928	1.9905418	2.1508632	5.649457	6.3392239	119.18163	145.24553	145.91438	177.67151	104.875	128	127.77341	152.8701	0	0	0	17.742489	80.151016	72.142067	0	14.708499	27.133842	44.876331	2.1986532	4.5642428	0.28940561	0.1270265	3.0693126	3.0349832	2.5533705	2.4157138	1.0295597	1.4106352	0.43906951	0.73106235	0.17743479	0.38597935	0.020964067	0.11208623	0	0.003856244	0	0	367.375	381.5	208.5	213.125	151.375	156.25	132.5	133.625	113.875	114.875	98.25	93	57.875	49.5	22.375	21.625	6.5	0.5	0.5	1.8708287	6.5192022	1.6583124	0.5	0.5	0.5	0.5	1	0.70710677	-1.9749132	-2.1963334	-1.949054	-2.1713998	-1.9296148	-2.1259847	-4.4403486	-5.2711887	-4.4254093	-5.0976734	-4.3248544	-5.0094485	1.1331062	1.1555315	169.5	150	200	182.75	93.375	131.5	32.25	60.5	11.5	25.75	1.25	7.375	0	0.375	0	0	0.0867052	0.2032	0.010377359	0.061739944	0.33929408	1.4094908	0.32038036	1.2912601	0.30413321	1.4732922	0.35941282	1.7919354	0.47265422	2.0148771	0.52830249	1.9865204	0.44361633	1.0077485	0.69890308	0.26915452	0.2438675	0.61110789	0.5475356	1.5868884	0.9750604	2.2980375	1.3431569	2.7796276	1.8991296	3.0924757	2.5391667	3.7266517	0	4.9489498	0	0	1.2089783	1.2451557	240.49232	270.54849	290.75	336.875	605.5	713.125	328.875	425.5	121.5	210.625	39.375	82.625	13.125	31.75	1.375	8.25	0	0.375	0	0	436	563.125	128.875	242.75	28.125	79.125	7.125	22.125	1.625	6	0.125	0.875	0	0	110.112	137.138	62	114	7	12	36	46
Hydroquinone	3-aminobenzoic acid	No	OP	Oc1ccc(O)cc1	O=C(O)c1cc(N)ccc1	2.2655861	2.8235953	-34394.949	-42450.945	-132538.2	-182610.55	-65.657272	-69.129768	-8.7336998	-8.8744297	8.7336998	8.8744297	0.23301999	-0.37266001	16.164759	19.691551	274.88693	307.95233	274.88693	307.95233	1	1	1	1	0	0	0	0	2	2	6	6	14	17	2	3	4	5	8	10	6	6	20.283419	28.183899	1.4488156	1.6578765	6	7	0	0	0	6	7	0	0	1	2	2	0	0	0	2.2646422	2.3725212	-2.1692731	-2.2243841	-0.75684702	-0.60842574	0.79791343	0.6635344	2.1309874	2.194077	-1.9700137	-2.3323245	-0.70276606	-0.52041966	0.79322523	0.7329824	2.3751178	2.3085787	-1.8550557	-1.8851075	-0.59695941	-0.44178835	0.9400999	0.80050927	2.4445145	2.5197377	6.5592418	7.950449	0	1	0	0.1	6	6	14	17	0	1	8	10	1	2	0	1	0	0.1	8	10	0	0	5.9831276	7.5604777	4.2038283	5.2422132	3.309401	3.809401	3.9831276	4.5604777	3.7876937	4.6983771	2.2685809	2.7877734	1.8213673	2.0713673	2.6329932	2.9663265	0	0	0	0	1.0499356	1.0630852	0.75463432	0.77186263	5	5	0.53364009	-3.5188699	5.5413613	5.1283588	-14.992929	-25.130825	-11.889457	-19.734068	8.16E-15	-1.07E-14	0	0	3.66E+11	3.93E+11	-2.503916	-2.1319139	3.66E+11	3.93E+11	-13.231646	-13.772816	3.250742	3.9759228	4.6241078	13.154058	3.6309934	7.1109176	3.1034725	5.3967566	-0.76621825	-0.81248587	-0.46372244	-0.45185375	0.18543673	0.13860972	1.8931462	2.0153043	-0.76267397	-1.334286	-0.311885	-0.35029814	0.15752824	0.19603482	2.110517	2.1265452	-0.43245378	-0.40850979	-0.25147852	-0.2271615	0.28108415	0.23892207	2.1841278	2.3171277	0	0	1.7703366	3.269845	4.9581981	6.923811	1.4276696	1.3208628	0.85245848	0.40784252	0.85214829	0.67444617	-0.91941267	-1.1955163	0	0	3.4274228	4.4573636	3.0372181	3.7919948	-0.003532042	-0.99421871	9.4504375	4.7645416	14	14	1.0237448	1.0361959	0.002109406	3.0721152	6.125	8.1000004	2.52	3.4082839	1.8	2.2857144	4.3645353	5.2554688	1.6948504	2.0894046	1.1498824	1.336655	0.9246543	1.09808	2	3	2	3	0	0	1.29	0.94800001	-0.66097999	-1.07516	2.2433197	1.6595087	-34511.742	-42565.363	-132479.31	-181809.77	-73.92952	-66.88147	-8.5236101	-9.0825996	8.5236101	9.0825996	0.12799001	-0.25091001	3.030412	3.7422845	0	0.21303344	0.25764006	0.78696656	0.74235994	6	6	1	1	0	1	0	0	0.8377021	1.0728149	-0.8377021	-1.0728149	0.25941595	0.27151474	0.42954472	0.30526143	0	8.9080906	33.978584	17.061544	0	17.238026	0	0	20.648346	10.324173	0	14.708499	0	0	49.019615	36.764713	0	12.254904	0	0	0	0	0	0	13.566921	15.535081	14.418659	0.69640094	0.63497496	0.54164976	0.53017259	0.13034795	0.19267774	0.30359903	0.36502501	0.45835027	0.46982741	0.17325108	0.17234728	82.998199	92.22728	64.554695	77.005196	15.535081	27.98558	36.183426	53.018253	54.626926	68.240334	20.648346	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	2.2192328	2.4577556	-32066.877	-38906.242	-129397.34	-177505.06	-65.979332	-68.182098	-8.7619305	-8.90376	8.7619305	8.90376	0.17335001	-0.47222999	427.53601	726.69794	91.079468	187.2265	336.45654	539.47144	427.53601	726.69794	149.84116	211.38631	277.69485	515.31165	0	0	119.18163	145.24553	119.18163	145.24553	3	3	0	0	1.9704664	2.3019617	1	1	1	0	1.0978	0.96700001	50.770454	32.897186	0	7.7454643	0	0	0	25.385227	0	27.047791	0	0	0	0	70.572739	70.572739	0	0	10.486856	2.7567475	2.97716	3.7813699	0	23.862217	50.770454	0	0	25.385227	10.486856	3.185575	0	2.7567475	70.572739	103.46992	0	7.7454643	0	0	1.8412997	2.1958089	1.3539026	1.4683417	0	0	40.459999	63.32	0.8112781	0.72192812	4	4.321928	1.9905418	2.2245147	5.649457	6.3255587	119.18163	145.24553	145.91438	177.67151	104.875	129	127.77341	156.02254	0	0	0	17.742489	80.151016	72.142067	0	14.708499	27.133842	44.876331	2.1986532	3.5392623	0.28940561	0.1304931	3.0693126	3.0948782	2.5533705	2.6385663	1.0295597	1.6105855	0.43906951	0.72747195	0.17743479	0.33414441	0.020964067	0.088530593	0	0.007518175	0	0	367.375	387.375	208.5	222	151.375	156.75	132.5	130.75	113.875	111.5	98.25	90.375	57.875	60.875	22.375	34.5	6.5	0.5	0.5	6.5	6.5192022	6.5192022	0.5	1.118034	0.5	0.5	1	1.2247449	-1.9749132	-2.1110818	-1.949054	-2.084789	-1.9296148	-2.0673547	-4.4403486	-5.3455315	-4.4254093	-5.1439247	-4.3248544	-5.1188793	1.1331062	1.1644319	169.5	161.375	200	195.375	93.375	140.375	32.25	53	11.5	20.375	1.25	6	0	0.625	0	0	0.0867052	0.18181819	0.010377359	0.052581262	0.33929408	1.0307541	0.32038036	0.97279978	0.30413321	1.031307	0.35941282	1.2106674	0.47265422	1.3224846	0.52830249	1.2855564	0.44361633	0.8422876	0.69890308	0.79268152	0.2438675	0.50145614	0.5475356	1.0152763	0.9750604	1.606954	1.3431569	2.1374953	1.8991296	2.5181036	2.5391667	3.5447412	0	5.3354154	0	0	1.2089783	1.2380788	240.49232	273.71036	290.75	338.875	605.5	758.625	328.875	464.875	121.5	224.125	39.375	79.875	13.125	28.5	1.375	6.875	0	0.625	0	0	436	597.25	128.875	269.5	28.125	83.75	7.125	26.875	1.625	8.125	0.125	0.875	0	0	110.112	137.138	62	117	7	11	36	46
Hydroquinone	4-aminobenzoic acid	No	OP	Oc1ccc(O)cc1	O=C(O)c1ccc(N)cc1	2.2655861	4.0504847	-34394.949	-42452.867	-132538.2	-181920.14	-65.657272	-70.638008	-8.7336998	-8.9059801	8.7336998	8.9059801	0.23301999	-0.25279999	16.164759	19.691551	274.88693	308.88821	274.88693	308.88821	1	1	1	1	0	0	0	0	2	2	6	6	14	17	2	3	4	5	8	10	6	6	20.283419	28.183899	1.4488156	1.6578765	6	7	0	0	0	6	7	0	0	1	2	2	0	0	0	2.2646422	2.3101141	-2.1692731	-2.223964	-0.75684702	-0.62573951	0.79791343	0.67825997	2.1309874	2.1908302	-1.9700137	-2.3297117	-0.70276606	-0.52494848	0.79322523	0.75860375	2.3751178	2.308213	-1.8550557	-1.8840221	-0.59695941	-0.46451047	0.9400999	0.82201415	2.4445145	2.5166364	6.5592418	7.950449	0	1	0	0.1	6	6	14	17	0	1	8	10	1	2	0	1	0	0.1	8	10	0	0	5.9831276	7.5604777	4.2038283	5.2422132	3.309401	3.809401	3.9831276	4.5604777	3.7876937	4.6983771	2.2685809	2.7877734	1.8213673	2.0713673	2.6329932	2.9663265	0	0	0	0	1.0499356	1.045857	0.75463432	0.77186263	5	6	0.53364009	0.019747263	5.5413613	5.1323423	-14.992929	-21.753401	-11.889457	-16.358482	8.16E-15	-1.91E-14	0	0	3.66E+11	2.09E+12	-2.503916	-2.5087388	3.66E+11	2.09E+12	-13.231646	-13.870193	3.250742	3.9932096	4.6241078	12.997119	3.6309934	7.2526774	3.1034725	5.3949175	-0.76621825	-0.81289911	-0.46372244	-0.45636684	0.18543673	0.13205342	1.8931462	2.0114808	-0.76267397	-1.3342681	-0.311885	-0.32696947	0.15752824	0.19589595	2.110517	2.1242905	-0.43245378	-0.40779942	-0.25147852	-0.23028746	0.28108415	0.2393512	2.1841278	2.3133037	0	0	1.7703366	3.2420282	4.9581981	7.2391391	1.4276696	1.4276567	0.85245848	0.33934745	0.85214829	0.60905409	-0.91941267	-1.1538885	0	0	3.4274228	4.4764018	3.0372181	3.7945511	-0.003532042	-0.98533946	9.4504375	5.172564	14	14	1.0237448	1.0794569	0.002109406	2.5173626	6.125	8.1000004	2.52	3.4082839	1.8	2.2857144	4.3645353	5.2554688	1.6948504	2.0894046	1.1498824	1.336655	0.9246543	1.09808	2	3	2	3	0	0	1.29	0.91100001	-0.66097999	-1.07516	2.2433197	3.0173845	-34511.742	-42564.711	-132479.31	-181238.53	-73.92952	-66.230087	-8.5236101	-9.1469202	8.5236101	9.1469202	0.12799001	-0.47637001	3.030412	3.7422845	1	0.21303344	0.17291833	0.78696656	0.82708168	6	6	1	1	0	1	0	0	0.8377021	1.0707543	-0.8377021	-1.0707543	0.25941595	0.27199236	0.42954472	0.30584934	0	8.9080906	33.978584	17.061544	0	17.238026	0	0	20.648346	10.324173	0	14.708499	0	0	49.019615	49.019615	0	0	0	0	0	0	0	0	13.566921	15.535081	14.418659	0.69640094	0.63497496	0.54164976	0.53017259	0.13034795	0.19267774	0.30359903	0.36502501	0.45835027	0.46982741	0.17325108	0.17234728	82.998199	92.22728	64.554695	77.005196	15.535081	27.98558	36.183426	53.018253	54.626926	68.240334	20.648346	25.032671	0.40000001	0.5	0.66666669	1	2.2192328	3.2461085	-32066.877	-38907.234	-129397.34	-176835.44	-65.979332	-69.177269	-8.7619305	-8.9711599	8.7619305	8.9711599	0.17335001	-0.45027	427.53601	770.69543	91.079468	133.26738	336.45654	637.42804	427.53601	770.69543	149.84116	234.86349	277.69485	535.83197	0	0	119.18163	145.24553	119.18163	145.24553	3	3	0	0	1.9704664	2.3706229	1	1	1	0.69999999	1.0978	0.96700001	50.770454	32.897186	0	7.7454643	0	0	0	25.385227	0	27.047791	0	0	0	0	70.572739	70.572739	0	0	10.486856	2.7567475	2.97716	3.7813699	0	23.862217	50.770454	0	0	25.385227	10.486856	3.185575	0	2.7567475	70.572739	103.46992	0	7.7454643	0	0	1.8412997	2.3353014	1.3539026	1.3196912	0	0	40.459999	63.32	0.8112781	0.72192812	4	4.321928	1.9905418	2.3442218	5.649457	6.3056221	119.18163	145.24553	145.91438	177.67151	104.875	131.125	127.77341	155.002	0	0	0	17.742489	80.151016	72.142067	0	14.708499	27.133842	44.876331	2.1986532	2.3384914	0.28940561	0.150443	3.0693126	3.1309018	2.5533705	2.8100748	1.0295597	1.6948563	0.43906951	0.69907188	0.17743479	0.2994253	0.020964067	0.047826093	0	0.005983073	0	0	367.375	383.625	208.5	223	151.375	158.25	132.5	128.125	113.875	103.25	98.25	85.625	57.875	60.75	22.375	36.5	6.5	0.5	0.5	6.5192022	6.5192022	6.5	0.5	1	0.5	1.118034	1	0.5	-1.9749132	-2.0921612	-1.949054	-2.0799642	-1.9296148	-2.0517123	-4.4403486	-5.3155527	-4.4254093	-5.2474322	-4.3248544	-5.1388597	1.1331062	1.1727194	169.5	165.875	200	216.5	93.375	146.125	32.25	46.875	11.5	17	1.25	2.25	0	0.625	0	0	0.0867052	0.16192733	0.010377359	0.027317073	0.33929408	0.69692993	0.32038036	0.73060381	0.30413321	0.748124	0.35941282	0.79286695	0.47265422	0.80904996	0.52830249	0.83284754	0.44361633	0.77597016	0.69890308	0.7875818	0.2438675	0.17122865	0.5475356	0.14983687	0.9750604	0.59652144	1.3431569	1.2198519	1.8991296	1.5963459	2.5391667	3.8181264	0	5.6351671	0	0	1.2089783	1.2235585	240.49232	273.07642	290.75	334.125	605.5	771.875	328.875	490.125	121.5	226.875	39.375	73.25	13.125	25.625	1.375	3.5	0	0.625	0	0	436	606	128.875	273.625	28.125	80.75	7.125	26.375	1.625	8.625	0.125	1.25	0	0	110.112	137.138	62	120	7	11	36	46
Hydroquinone	2-methoxybenzoic acid	Yes	OP	Oc1ccc(O)cc1	O=C(O)c1c(OC)cccc1	2.2655861	3.1574333	-34394.949	-48324.402	-132538.2	-221177.33	-65.657272	-102.34621	-8.7336998	-9.3670101	8.7336998	9.3670101	0.23301999	-0.38256001	16.164759	21.820345	274.88693	327.28217	274.88693	327.28217	1	1	1	1	0	0	0	0	2	3	6	6	14	19	2	2	4	5	8	11	6	7	20.283419	27.955736	1.4488156	1.4713545	6	8	0	0	0	6	8	0	0	0	2	3	0	0	0	2.2646422	2.4881821	-2.1692731	-2.2511232	-0.75684702	-0.62891197	0.79791343	0.63345999	2.1309874	2.2366581	-1.9700137	-2.2597575	-0.70276606	-0.55017483	0.79322523	0.73633301	2.3751178	2.3484578	-1.8550557	-1.9703829	-0.59695941	-0.44316489	0.9400999	0.81056511	2.4445145	2.5265718	6.5592418	11.619656	0	2	0	0.18181819	6	6	14	19	0	1	8	11	1	2	0	2	0	0.18181819	8	12	0	0	5.9831276	8.2675848	4.2038283	6.0731111	3.309401	4.809401	3.9831276	5.5604777	3.7876937	5.2532187	2.2685809	3.1174536	1.8213673	2.0773504	2.6329932	2.9831634	0	0	0	0	1.0499356	1.063979	0.75463432	0.76807731	5	5	0.53364009	23.69462	5.5413613	5.4289856	-14.992929	-6.9940023	-11.889457	7.835784	8.16E-15	3.23E-14	0	0	3.66E+11	3.05E+09	-2.503916	-4.1448755	3.66E+11	3.05E+09	-13.231646	-12.710287	3.250742	3.426358	4.6241078	20.13913	3.6309934	7.0034924	3.1034725	14.829786	-0.76621825	-0.78573012	-0.46372244	-0.45487303	0.18543673	0.062414531	1.8931462	2.0656576	-0.76267397	-0.88776058	-0.311885	-0.34250471	0.15752824	0.15613264	2.110517	2.1825528	-0.43245378	-0.48360059	-0.25147852	-0.21768676	0.28108415	0.17267431	2.1841278	2.3459651	0	0.019303005	1.7703366	3.1315875	4.9581981	5.8998499	1.4276696	3.0536287	0.85245848	1.0414505	0.85214829	1.3450027	-0.91941267	-1.6396352	0	0	3.4274228	4.4173875	3.0372181	4.089179	-0.003532042	-0.99641997	9.4504375	4.5554442	14	14	1.0237448	1.0240217	0.002109406	3.3578286	6.125	9.090909	2.52	4.1326532	1.8	2.2145329	4.3645353	6.5231295	1.6948504	2.8546913	1.1498824	1.4780163	0.9246543	1.6928656	2	3	2	1	0	0	1.29	1.5369999	-0.66097999	-1.40466	2.2433197	2.7926965	-34511.742	-48481.934	-132479.31	-220130.25	-73.92952	-101.58044	-8.5236101	-9.2286301	8.5236101	9.2286301	0.12799001	-0.48047	3.030412	4.0857267	0	0.21303344	0.44416329	0.78696656	0.56017053	6	6	1	1	0	2	0	0	0.8377021	1.1313336	-0.8377021	-1.1313336	0.25941595	0.25964084	0.42954472	0.30683586	0	24.997658	33.978584	40.524761	0	0	0	0	20.648346	10.324173	0	14.708499	0	0	49.019615	24.509808	0	24.509808	0	0	0	0	0	0	13.566921	15.535081	10.271297	0.69640094	0.7009362	0.54164976	0.44585112	0.13034795	0.14587718	0.30359903	0.2990638	0.45835027	0.55414891	0.17325108	0.1531866	82.998199	114.54204	64.554695	72.857834	15.535081	23.838217	36.183426	48.870888	54.626926	90.555092	20.648346	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	2.2192328	2.856827	-32066.877	-45012.008	-129397.34	-216300.42	-65.979332	-100.15726	-8.7619305	-9.4291296	8.7619305	9.4291296	0.17335001	-0.45504001	427.53601	791.20441	91.079468	350.66409	336.45654	442.25107	427.53601	789.49365	149.84116	415.52991	277.69485	373.84937	0	1.8251319	119.18163	163.41292	119.18163	163.41292	3	3	0	0	1.9704664	2.2803936	1	1	1	0.72727275	1.0978	1.3934	50.770454	10.999887	0	7.7454643	0	0	0	25.385227	0	27.047791	0	35.383869	0	0	70.572739	70.572739	0	0	10.486856	5.2434282	2.97716	3.9953301	0	23.862217	50.770454	10.999887	0	25.385227	10.486856	8.4290028	0	0	70.572739	70.572739	0	7.7454643	0	35.383869	1.8412997	2.0663366	1.3539026	1.7645204	0	0.28708699	40.459999	46.529999	0.8112781	0.68403846	4	4.4594316	1.9905418	2.2482128	5.649457	6.6247077	119.18163	163.41292	145.91438	198.09073	104.875	143	127.77341	167.94308	0	2.503756	0	0	80.151016	109.55946	0	14.708499	27.133842	29.637598	2.1986532	5.1111073	0.28940561	0.23003766	3.0693126	2.86061	2.5533705	2.0033534	1.0295597	1.1049311	0.43906951	0.47816193	0.17743479	0.23604259	0.020964067	0.089371555	0	0.009937301	0	0	367.375	464.25	208.5	261.25	151.375	199.75	132.5	179.25	113.875	160.375	98.25	122	57.875	64.25	22.375	31.75	6.5	0.5	0.5	2	6.5192022	1.5	0.5	0.5	0.5	0.70710677	1	1.118034	-1.9749132	-2.1626208	-1.949054	-2.1466377	-1.9296148	-2.1210837	-4.4403486	-5.4193163	-4.4254093	-5.3647571	-4.3248544	-5.3303561	1.1331062	1.1698717	169.5	170.875	200	198.875	93.375	141.75	32.25	54.875	11.5	21.375	1.25	7.75	0	0.75	0	0	0.0867052	0.11138923	0.010377359	0.043235704	0.33929408	1.1539232	0.32038036	1.1115481	0.30413321	1.2038478	0.35941282	1.4218197	0.47265422	1.6339142	0.52830249	1.7205881	0.44361633	1.1415124	0.69890308	0.51193792	0.2438675	0.57301962	0.5475356	1.9471911	0.9750604	3.0087571	1.3431569	3.6416967	1.8991296	3.9495811	2.5391667	4.3131318	0	5.1684556	0	0	1.2089783	1.2708062	240.49232	292.4325	290.75	371.625	605.5	679.375	328.875	343.25	121.5	160.625	39.375	58.375	13.125	22.25	1.375	7.75	0	0.75	0	0	436	508.5	128.875	144.375	28.125	18.875	7.125	3.5	1.625	0.875	0.125	0	0	0	110.112	152.149	62	150	7	14	36	50
Hydroquinone	3-methoxybenzoic acid	No	OP	Oc1ccc(O)cc1	O=C(O)c1cc(OC)ccc1	2.2655861	2.1607454	-34394.949	-48327.379	-132538.2	-217159.03	-65.657272	-105.00012	-8.7336998	-9.3951397	8.7336998	9.3951397	0.23301999	-0.50316	16.164759	21.820345	274.88693	332.83936	274.88693	332.83936	1	1	1	1	0	0	0	0	2	3	6	6	14	19	2	2	4	5	8	11	6	7	20.283419	27.955736	1.4488156	1.4713545	6	8	0	0	0	6	8	0	0	0	2	3	0	0	0	2.2646422	2.3716021	-2.1692731	-2.2502959	-0.75684702	-0.62943429	0.79791343	0.64335066	2.1309874	2.2220354	-1.9700137	-2.2509913	-0.70276606	-0.55103028	0.79322523	0.71053165	2.3751178	2.3467748	-1.8550557	-1.9672123	-0.59695941	-0.42657	0.9400999	0.80596524	2.4445145	2.5173752	6.5592418	11.619656	0	2	0	0.18181819	6	6	14	19	0	1	8	11	1	2	0	2	0	0.18181819	8	12	0	0	5.9831276	8.2675848	4.2038283	6.0731111	3.309401	4.809401	3.9831276	5.5604777	3.7876937	5.236382	2.2685809	3.1114707	1.8213673	2.0713673	2.6329932	2.9663265	0	0	0	0	1.0499356	1.0630498	0.75463432	0.76807731	5	6	0.53364009	12.824686	5.5413613	5.3133817	-14.992929	-15.592318	-11.889457	-3.8112648	8.16E-15	0.000249591	0	0	3.66E+11	5.04E+11	-2.503916	-4.885263	3.66E+11	5.04E+11	-13.231646	-9.6909275	3.250742	3.3902967	4.6241078	16.627472	3.6309934	7.932023	3.1034725	11.781053	-0.76621825	-0.78871047	-0.46372244	-0.46836436	0.18543673	0.071942084	1.8931462	2.054704	-0.76267397	-0.88700759	-0.311885	-0.39612186	0.15752824	0.15877338	2.110517	2.1763473	-0.43245378	-0.48330703	-0.25147852	-0.21785948	0.28108415	0.18108861	2.1841278	2.3372076	0	0.019178271	1.7703366	3.2094586	4.9581981	5.9829812	1.4276696	3.1417384	0.85245848	1.0063033	0.85214829	1.2851322	-0.91941267	-1.5992471	0	0	3.4274228	4.400394	3.0372181	4.0868974	-0.003532042	-0.99604809	9.4504375	4.5985265	14	14	1.0237448	1.0261482	0.002109406	3.2989113	6.125	9.090909	2.52	4.1326532	1.8	2.5	4.3645353	6.5231295	1.6948504	2.8546913	1.1498824	1.6685418	0.9246543	1.6928656	2	3	2	1	0	0	1.29	1.576	-0.66097999	-1.40466	2.2433197	2.1354787	-34511.742	-48484.105	-132479.31	-215672.8	-73.92952	-103.76401	-8.5236101	-9.2091799	8.5236101	9.2091799	0.12799001	-0.56172001	3.030412	4.0819883	0	0.21303344	0.31464759	0.78696656	0.68898523	6	6	1	1	0	2	0	0	0.8377021	1.0925919	-0.8377021	-1.0925919	0.25941595	0.26662898	0.42954472	0.31840932	0	27.206198	33.978584	38.316223	0	0	0	0	20.648346	10.324173	0	14.708499	0	0	49.019615	36.764713	0	12.254904	0	0	0	0	0	0	13.566921	15.535081	10.271297	0.69640094	0.7009362	0.54164976	0.44585112	0.13034795	0.14587718	0.30359903	0.2990638	0.45835027	0.55414891	0.17325108	0.1531866	82.998199	114.54204	64.554695	72.857834	15.535081	23.838217	36.183426	48.870888	54.626926	90.555092	20.648346	25.032671	0.40000001	0.5	0.66666669	1	2.2192328	2.1592958	-32066.877	-45015.559	-129397.34	-212287.98	-65.979332	-103.70963	-8.7619305	-9.4424	8.7619305	9.4424	0.17335001	-0.53454	427.53601	893.9718	91.079468	280.77606	336.45654	614.81659	427.53601	892.35095	149.84116	292.03146	277.69485	600.23785	0	1.7024596	119.18163	163.41292	119.18163	163.41292	3	3	0	0	1.9704664	2.4239707	1	1	1	0.090909094	1.0978	1.3934	50.770454	10.999887	0	7.7454643	0	0	0	25.385227	0	27.047791	0	35.383869	0	0	70.572739	70.572739	0	0	10.486856	5.2434282	2.97716	3.9953301	0	23.862217	50.770454	10.999887	0	25.385227	10.486856	8.4290028	0	0	70.572739	70.572739	0	7.7454643	0	35.383869	1.8412997	2.067975	1.3539026	1.7646123	0	0.28638485	40.459999	46.529999	0.8112781	0.68403846	4	4.4594316	1.9905418	2.4086046	5.649457	6.6027679	119.18163	163.41292	145.91438	198.09073	104.875	143.125	127.77341	169.26813	0	2.503756	0	0	80.151016	109.55946	0	14.708499	27.133842	29.637598	2.1986532	4.6526527	0.28940561	0.24250837	3.0693126	2.9091244	2.5533705	2.2161102	1.0295597	1.3343885	0.43906951	0.53487939	0.17743479	0.20117687	0.020964067	0.053149614	0	0.002084447	0	0	367.375	423.875	208.5	243.25	151.375	182.875	132.5	156.125	113.875	125.75	98.25	93	57.875	51.5	22.375	28.5	6.5	6.5192022	0.5	0.5	6.5192022	6.5	0.5	0.5	0.5	0.70710677	1	0.86602539	-1.9749132	-2.1148362	-1.949054	-2.1107414	-1.9296148	-2.1074567	-4.4403486	-5.2262897	-4.4254093	-5.2119718	-4.3248544	-4.9579058	1.1331062	1.1783911	169.5	196.75	200	261.125	93.375	170.75	32.25	56.25	11.5	17.25	1.25	4.5	0	0.25	0	0	0.0867052	0.099111415	0.010377359	0.028823059	0.33929408	0.71256977	0.32038036	0.6711812	0.30413321	0.85984683	0.35941282	0.99331605	0.47265422	1.0828745	0.52830249	0.97747338	0.44361633	0.56085849	0.69890308	0.28942308	0.2438675	0.50524002	0.5475356	1.1552228	0.9750604	1.7107339	1.3431569	2.5303166	1.8991296	3.8264737	2.5391667	5.054924	0	5.6704912	0	0	1.2089783	1.2664098	240.49232	296.80362	290.75	375.875	605.5	713	328.875	403.375	121.5	187.375	39.375	59.875	13.125	18.125	1.375	4.5	0	0.25	0	0	436	516.25	128.875	142.25	28.125	16.625	7.125	3.625	1.625	0.875	0.125	0	0	0	110.112	152.149	62	156	7	13	36	50
Hydroquinone	4-methoxybenzoic acid	Yes	OP	Oc1ccc(O)cc1	O=C(O)c1ccc(OC)cc1	2.2655861	3.5508871	-34394.949	-48328.68	-132538.2	-215069.89	-65.657272	-106.62489	-8.7336998	-9.4773397	8.7336998	9.4773397	0.23301999	-0.40463999	16.164759	21.820345	274.88693	333.41901	274.88693	333.41901	1	1	1	1	0	0	0	0	2	3	6	6	14	19	2	2	4	5	8	11	6	7	20.283419	27.955736	1.4488156	1.4713545	6	8	0	0	0	6	8	0	0	0	2	3	0	0	0	2.2646422	2.2813592	-2.1692731	-2.2500479	-0.75684702	-0.63945007	0.79791343	0.65272903	2.1309874	2.2176831	-1.9700137	-2.2489605	-0.70276606	-0.53807992	0.79322523	0.69683492	2.3751178	2.3462913	-1.8550557	-1.9663763	-0.59695941	-0.41864678	0.9400999	0.80024457	2.4445145	2.5146284	6.5592418	11.619656	0	2	0	0.18181819	6	6	14	19	0	1	8	11	1	2	0	2	0	0.18181819	8	12	0	0	5.9831276	8.2675848	4.2038283	6.0731111	3.309401	4.809401	3.9831276	5.5604777	3.7876937	5.236382	2.2685809	3.1114707	1.8213673	2.0713673	2.6329932	2.9663265	0	0	0	0	1.0499356	1.0584278	0.75463432	0.76807731	5	7	0.53364009	16.575975	5.5413613	5.4562054	-14.992929	-11.712344	-11.889457	0.070090547	8.16E-15	0.000192666	0	0	3.66E+11	1.32E+09	-2.503916	-6.1862235	3.66E+11	1.32E+09	-13.231646	-9.4307775	3.250742	3.3286722	4.6241078	16.637571	3.6309934	7.7208147	3.1034725	11.782434	-0.76621825	-0.78913039	-0.46372244	-0.45096987	0.18543673	0.083411135	1.8931462	2.0495265	-0.76267397	-0.88680965	-0.311885	-0.34336516	0.15752824	0.16445385	2.110517	2.1731272	-0.43245378	-0.48339725	-0.25147852	-0.21605732	0.28108415	0.19305076	2.1841278	2.3327622	0	0.012564219	1.7703366	3.2090039	4.9581981	6.0659175	1.4276696	3.267777	0.85245848	0.97750384	0.85214829	1.2700218	-0.91941267	-1.586045	0	0	3.4274228	4.4141722	3.0372181	4.0887475	-0.003532042	-0.99350101	9.4504375	4.8156781	14	14	1.0237448	1.0399863	0.002109406	3.0023496	6.125	9.090909	2.52	4.1326532	1.8	2.5	4.3645353	6.5231295	1.6948504	2.8546913	1.1498824	1.6685418	0.9246543	1.6928656	2	3	2	1	0	0	1.29	1.539	-0.66097999	-1.40466	2.2433197	3.3272574	-34511.742	-48485.883	-132479.31	-213863.75	-73.92952	-105.30401	-8.5236101	-9.2849903	8.5236101	9.2849903	0.12799001	-0.49022999	3.030412	4.0819883	0	0.21303344	0.14800239	0.78696656	0.85513669	6	6	1	1	0	2	0	0	0.8377021	1.0896252	-0.8377021	-1.0896252	0.25941595	0.26728249	0.42954472	0.31929502	0	27.206198	33.978584	38.316223	0	0	0	0	20.648346	10.324173	0	14.708499	0	0	49.019615	49.019615	0	0	0	0	0	0	0	0	13.566921	15.535081	10.271297	0.69640094	0.7009362	0.54164976	0.44585112	0.13034795	0.14587718	0.30359903	0.2990638	0.45835027	0.55414891	0.17325108	0.1531866	82.998199	114.54204	64.554695	72.857834	15.535081	23.838217	36.183426	48.870888	54.626926	90.555092	20.648346	25.032671	0.40000001	0.42857143	0.66666669	0.75	2.2192328	3.3044326	-32066.877	-45016.66	-129397.34	-210358.31	-65.979332	-104.63957	-8.7619305	-9.5180998	8.7619305	9.5180998	0.17335001	-0.45664001	427.53601	1021.3279	91.079468	150.92209	336.45654	872.00629	427.53601	1019.7274	149.84116	251.43427	277.69485	768.27417	0	1.6194813	119.18163	163.41292	119.18163	163.41292	3	4	0	0	1.9704664	2.5908844	1	1	1	0.72727275	1.0978	1.3934	50.770454	10.999887	0	7.7454643	0	0	0	25.385227	0	27.047791	0	35.383869	0	0	70.572739	70.572739	0	0	10.486856	5.2434282	2.97716	3.9953301	0	23.862217	50.770454	10.999887	0	25.385227	10.486856	8.4290028	0	0	70.572739	70.572739	0	7.7454643	0	35.383869	1.8412997	2.554352	1.3539026	1.3203362	0	0.28631788	40.459999	46.529999	0.8112781	0.68403846	4	4.4594316	1.9905418	2.5410447	5.649457	6.5738969	119.18163	163.41292	145.91438	198.09073	104.875	143.75	127.77341	168.82259	0	2.503756	0	0	80.151016	109.55946	0	14.708499	27.133842	29.637598	2.1986532	5.2732921	0.28940561	0.23011217	3.0693126	2.9489603	2.5533705	2.304764	1.0295597	1.3859372	0.43906951	0.54140872	0.17743479	0.19918504	0.020964067	0.055058561	0	0.002110697	0	0	367.375	426.75	208.5	246.25	151.375	185.25	132.5	157.5	113.875	131	98.25	95	57.875	59.75	22.375	34.375	6.5	6.5	0.5	0.5	6.5192022	6.5192022	0.5	0.5	0.5	1.118034	1	1.2247449	-1.9749132	-2.1016572	-1.949054	-2.0780852	-1.9296148	-2.0722976	-4.4403486	-5.3577099	-4.4254093	-5.27703	-4.3248544	-4.9581866	1.1331062	1.1770983	169.5	212.125	200	273.875	93.375	179.5	32.25	55.375	11.5	16.875	1.25	4.875	0	0.25	0	0	0.0867052	0.096491225	0.010377359	0.031746034	0.33929408	0.92673951	0.32038036	0.93176979	0.30413321	1.1992441	0.35941282	1.4596764	0.47265422	1.7185616	0.52830249	1.2064549	0.44361633	0.53066885	0.69890308	0.41722259	0.2438675	0.61663437	0.5475356	1.4657971	0.9750604	2.1147196	1.3431569	3.1490932	1.8991296	4.119379	2.5391667	5.5440536	0	5.786396	0	0	1.2089783	1.265407	240.49232	295.35953	290.75	373.75	605.5	733	328.875	425.375	121.5	194.5	39.375	59.5	13.125	17.875	1.375	5	0	0.25	0	0	436	520.875	128.875	151.5	28.125	15	7.125	4.125	1.625	1	0.125	0.125	0	0	110.112	152.149	62	162	7	13	36	50
Hydroquinone	2-methylbenzoic acid	Yes	OP	Oc1ccc(O)cc1	O=C(O)c1c(C)cccc1	2.2655861	2.0754995	-34394.949	-40947.34	-132538.2	-183842.44	-65.657272	-74.286819	-8.7336998	-9.7182503	8.7336998	9.7182503	0.23301999	-0.42807001	16.164759	21.018345	274.88693	310.29349	274.88693	310.29349	1	1	1	1	0	0	0	0	2	2	6	6	14	18	2	2	4	4	8	10	6	7	20.283419	25.058651	1.4488156	1.3921472	6	8	0	0	0	6	8	0	0	0	2	2	0	0	0	2.2646422	2.4522195	-2.1692731	-2.2797725	-0.75684702	-0.56033242	0.79791343	0.61995232	2.1309874	2.2670164	-1.9700137	-2.1894598	-0.70276606	-0.46596941	0.79322523	0.70075631	2.3751178	2.3782842	-1.8550557	-1.9935818	-0.59695941	-0.41206786	0.9400999	0.75466013	2.4445145	2.5643148	6.5592418	9.7036562	0	1	0	0.1	6	6	14	18	0	1	8	10	1	2	0	1	0	0.1	8	11	0	0	5.9831276	7.5604777	4.2038283	5.6648631	3.309401	4.809401	3.9831276	5.5604777	3.7876937	4.7152143	2.2685809	3.0050812	1.8213673	2.5773504	2.6329932	3.5605135	0	0	0	0	1.0499356	1.0085185	0.75463432	0.72640705	5	5	0.53364009	19.987438	5.5413613	4.0141187	-14.992929	-7.3988876	-11.889457	6.5214858	8.16E-15	2.79E-05	0	0	3.66E+11	3.45E+11	-2.503916	-2.6635847	3.66E+11	3.45E+11	-13.231646	-8.4712286	3.250742	3.1056345	4.6241078	16.3368	3.6309934	6.3461704	3.1034725	13.920373	-0.76621825	-0.75107515	-0.46372244	-0.3916522	0.18543673	0.089873739	1.8931462	2.0788174	-0.76267397	-0.85420024	-0.311885	-0.27715388	0.15752824	0.16344237	2.110517	2.1849043	-0.43245378	-0.47890645	-0.25147852	-0.20201433	0.28108415	0.19390401	2.1841278	2.3655367	0	0.024352735	1.7703366	2.2959795	4.9581981	4.9241247	1.4276696	2.0987177	0.85245848	1.5691592	0.85214829	1.8346711	-0.91941267	-1.8587286	0	0	3.4274228	4.2130008	3.0372181	3.881639	-0.003532042	-0.99526489	9.4504375	4.6773944	14	14	1.0237448	1.0305265	0.002109406	3.191117	6.125	8.1000004	2.52	3.4082839	1.8	1.9911112	4.3645353	5.5951948	1.6948504	2.2441437	1.1498824	1.2599444	0.9246543	1.2556422	2	2	2	1	0	0	1.29	1.8789999	-0.66097999	-1.8282	2.2433197	2.0656672	-34511.742	-41061.328	-132479.31	-182549.69	-73.92952	-70.775902	-8.5236101	-9.61905	8.5236101	9.61905	0.12799001	-0.42188999	3.030412	3.9064074	0	0.21303344	0.34902626	0.78696656	0.65637058	6	6	1	1	0	1	0	0	0.8377021	0.8926658	-0.8377021	-0.8926658	0.25941595	0.32653949	0.42954472	0.36685961	0	15.004698	33.978584	17.061544	0	0	0	0	20.648346	10.324173	0	14.708499	0	0	49.019615	33.211121	0	36.764713	0	0	0	0	0	0	13.566921	15.535081	7.7675405	0.69640094	0.68757242	0.54164976	0.6152603	0.13034795	0.14375429	0.30359903	0.31242761	0.45835027	0.3847397	0.17325108	0.16867331	82.998199	102.04208	64.554695	91.310295	15.535081	21.334461	36.183426	46.367134	54.626926	57.098915	20.648346	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	2.2192328	1.8891366	-32066.877	-38253.258	-129397.34	-179469.69	-65.979332	-73.368767	-8.7619305	-9.7938099	8.7619305	9.7938099	0.17335001	-0.37024	427.53601	639.83118	91.079468	222.7169	336.45654	418.83618	427.53601	638.10931	149.84116	279.03186	277.69485	359.04367	0	1.7556747	119.18163	148.40921	119.18163	148.40921	3	3	0	0	1.9704664	2.1678233	1	1	1	0	1.0978	1.69322	50.770454	0	0	7.7454643	0	0	0	25.385227	0	30.233366	0	0	0	0	70.572739	70.572739	0	0	10.486856	33.326015	2.97716	3.8138299	0	23.862217	50.770454	0	0	25.385227	10.486856	6.37115	0	0	70.572739	70.572739	0	7.7454643	0	33.326015	1.8412997	1.8932508	1.3539026	1.6978197	0	0.29544866	40.459999	37.299999	0.8112781	0.72192812	4	4.321928	1.9905418	2.1508632	5.649457	6.3392239	119.18163	148.40921	145.91438	187.42935	104.875	135	127.77341	157.06467	0	0	0	0	80.151016	97.059509	0	14.708499	27.133842	27.133842	2.1986532	5.5805168	0.28940561	0.35614181	3.0693126	2.9065828	2.5533705	2.1691134	1.0295597	1.0694467	0.43906951	0.3900691	0.17743479	0.15779102	0.020964067	0.047549129	0	0.004625205	0	0	367.375	435.875	208.5	246	151.375	183.125	132.5	158.75	113.875	128.25	98.25	100.75	57.875	51.875	22.375	24.625	6.5	6.5954528	0.5	1.118034	6.5192022	6.5	0.5	0.5	0.5	0.70710677	1	0.5	-1.9749132	-2.0997777	-1.949054	-2.0973504	-1.9296148	-2.0967	-4.4403486	-5.3786516	-4.4254093	-5.3726673	-4.3248544	-5.1760702	1.1331062	1.1370149	169.5	156.375	200	206.625	93.375	118.625	32.25	37.875	11.5	13.375	1.25	4.125	0	0.5	0	0	0.0867052	0.079180889	0.010377359	0.026771653	0.33929408	1.176206	0.32038036	1.0688057	0.30413321	1.1692849	0.35941282	1.4372983	0.47265422	1.7653873	0.52830249	1.8103273	0.44361633	0.85320377	0.69890308	0.083212785	0.2438675	0.55269569	0.5475356	1.9401083	0.9750604	3.12429	1.3431569	4.0044117	1.8991296	4.4140959	2.5391667	5.0327959	0	4.9722948	0	0	1.2089783	1.2842474	240.49232	274.18784	290.75	352.125	605.5	636.875	328.875	327.375	121.5	135.25	39.375	41.625	13.125	14.5	1.375	4.25	0	0.5	0	0	436	480.5	128.875	120.75	28.125	16.625	7.125	3.75	1.625	1.125	0.125	0.125	0	0	110.112	136.14999	62	114	7	12	36	46
Hydroquinone	3-methylbenzoic acid	No	OP	Oc1ccc(O)cc1	O=C(O)c1cc(C)ccc1	2.2655861	2.3457303	-34394.949	-40948.426	-132538.2	-180549.94	-65.657272	-75.372688	-8.7336998	-9.7344103	8.7336998	9.7344103	0.23301999	-0.41685	16.164759	21.018345	274.88693	317.61407	274.88693	317.61407	1	1	1	1	0	0	0	0	2	2	6	6	14	18	2	2	4	4	8	10	6	7	20.283419	25.058651	1.4488156	1.3921472	6	8	0	0	0	6	8	0	0	0	2	2	0	0	0	2.2646422	2.3725212	-2.1692731	-2.2788603	-0.75684702	-0.58781713	0.79791343	0.63755804	2.1309874	2.2490211	-1.9700137	-2.1679499	-0.70276606	-0.49177468	0.79322523	0.69904935	2.3751178	2.3768134	-1.8550557	-1.9890242	-0.59695941	-0.41819134	0.9400999	0.77312249	2.4445145	2.5513504	6.5592418	9.7036562	0	1	0	0.1	6	6	14	18	0	1	8	10	1	2	0	1	0	0.1	8	11	0	0	5.9831276	7.5604777	4.2038283	5.6648631	3.309401	4.809401	3.9831276	5.5604777	3.7876937	4.6983771	2.2685809	2.9990981	1.8213673	2.5713673	2.6329932	3.5436769	0	0	0	0	1.0499356	0.9928897	0.75463432	0.72640705	5	5	0.53364009	7.792253	5.5413613	3.9879444	-14.992929	-11.523096	-11.889457	-5.6796594	8.16E-15	-1.23E-14	0	0	3.66E+11	8.05E+10	-2.503916	-2.7728186	3.66E+11	8.05E+10	-13.231646	-9.4918451	3.250742	3.0237281	4.6241078	11.097814	3.6309934	6.4602399	3.1034725	5.8434367	-0.76621825	-0.75899488	-0.46372244	-0.41007844	0.18543673	0.10367339	1.8931462	2.0669293	-0.76267397	-0.85414499	-0.311885	-0.29831246	0.15752824	0.1732959	2.110517	2.1786354	-0.43245378	-0.47910434	-0.25147852	-0.21368495	0.28108415	0.20724915	2.1841278	2.3551476	0	0.017204659	1.7703366	2.2947936	4.9581981	4.9187646	1.4276696	2.0916965	0.85245848	1.5755579	0.85214829	1.8365581	-0.91941267	-1.85755	0	0	3.4274228	4.2130013	3.0372181	3.881639	-0.003532042	-0.99534577	9.4504375	4.6698728	14	14	1.0237448	1.03008	0.002109406	3.2013936	6.125	8.1000004	2.52	3.4082839	1.8	2.2857144	4.3645353	5.5951948	1.6948504	2.2441437	1.1498824	1.4463648	0.9246543	1.2556422	2	2	2	1	0	0	1.29	1.918	-0.66097999	-1.8282	2.2433197	2.2537937	-34511.742	-41063.898	-132479.31	-179690.89	-73.92952	-73.346039	-8.5236101	-9.6451597	8.5236101	9.6451597	0.12799001	-0.52237999	3.030412	3.902669	0	0.21303344	0.26179397	0.78696656	0.74254757	6	6	1	1	0	1	0	0	0.8377021	0.89071107	-0.8377021	-0.89071107	0.25941595	0.32697934	0.42954472	0.36767191	0	15.004698	33.978584	17.061544	0	0	0	0	20.648346	10.324173	0	14.708499	0	0	49.019615	45.466026	0	24.509808	0	0	0	0	0	0	13.566921	15.535081	7.7675405	0.69640094	0.68757242	0.54164976	0.6152603	0.13034795	0.14375429	0.30359903	0.31242761	0.45835027	0.3847397	0.17325108	0.16867331	82.998199	102.04208	64.554695	91.310295	15.535081	21.334461	36.183426	46.367134	54.626926	57.098915	20.648346	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	2.2192328	2.2536807	-32066.877	-38255.441	-129397.34	-176494	-65.979332	-75.553513	-8.7619305	-9.8126602	8.7619305	9.8126602	0.17335001	-0.49136001	427.53601	729.58112	91.079468	190.58623	336.45654	540.57526	427.53601	728.00079	149.84116	212.19759	277.69485	515.80316	0	1.5804119	119.18163	148.40921	119.18163	148.40921	3	3	0	0	1.9704664	2.3148773	1	1	1	0	1.0978	1.69322	50.770454	0	0	7.7454643	0	0	0	25.385227	0	30.233366	0	0	0	0	70.572739	70.572739	0	0	10.486856	33.326015	2.97716	3.8138299	0	23.862217	50.770454	0	0	25.385227	10.486856	6.37115	0	0	70.572739	70.572739	0	7.7454643	0	33.326015	1.8412997	2.249748	1.3539026	1.4591824	0	0.29509166	40.459999	37.299999	0.8112781	0.72192812	4	4.321928	1.9905418	2.2245147	5.649457	6.3255587	119.18163	148.40921	145.91438	187.42935	104.875	137.125	127.77341	160.46295	0	0	0	0	80.151016	97.059509	0	14.708499	27.133842	27.133842	2.1986532	5.4185605	0.28940561	0.24381192	3.0693126	2.8977411	2.5533705	2.0171468	1.0295597	1.1084774	0.43906951	0.46454155	0.17743479	0.19880664	0.020964067	0.048538003	0	0.005392788	0	0	367.375	426.125	208.5	243.125	151.375	188.125	132.5	166.625	113.875	148	98.25	105.625	57.875	55.625	22.375	28.5	6.5	0.5	0.5	6.5	6.5192022	6.5192022	0.5	1.118034	0.5	0.5	1	0.70710677	-1.9749132	-2.0585947	-1.949054	-2.0443769	-1.9296148	-2.033746	-4.4403486	-5.2037349	-4.4254093	-5.1845617	-4.3248544	-5.1748896	1.1331062	1.1645131	169.5	179	200	214.125	93.375	140.375	32.25	46.75	11.5	17.25	1.25	3.875	0	0.625	0	0	0.0867052	0.095016614	0.010377359	0.023255814	0.33929408	1.2504904	0.32038036	1.1990354	0.30413321	1.3696629	0.35941282	1.6648248	0.47265422	1.8764578	0.52830249	1.6103327	0.44361633	0.91204768	0.69890308	0.55457705	0.2438675	0.66302377	0.5475356	2.1146455	0.9750604	3.0531223	1.3431569	3.6885462	1.8991296	4.0723929	2.5391667	5.2195187	0	5.391602	0	0	1.2089783	1.2614437	240.49232	284.19815	290.75	358.5	605.5	662.5	328.875	344	121.5	155.25	39.375	50.625	13.125	17.875	1.375	3.875	0	0.625	0	0	436	483.5	128.875	129.875	28.125	14.875	7.125	3.875	1.625	0.625	0.125	0	0	0	110.112	136.14999	62	117	7	11	36	46
Hydroquinone	4-methylbenzoic acid	Yes	OP	Oc1ccc(O)cc1	O=C(O)c1ccc(C)cc1	2.2655861	2.7964301	-34394.949	-40948.895	-132538.2	-179797.78	-65.657272	-75.838829	-8.7336998	-9.8258801	8.7336998	9.8258801	0.23301999	-0.46404999	16.164759	21.018345	274.88693	320.60037	274.88693	320.60037	1	1	1	1	0	0	0	0	2	2	6	6	14	18	2	2	4	4	8	10	6	7	20.283419	25.058651	1.4488156	1.3921472	6	8	0	0	0	6	8	0	0	0	2	2	0	0	0	2.2646422	2.3101141	-2.1692731	-2.27864	-0.75684702	-0.60994148	0.79791343	0.6534192	2.1309874	2.2438807	-1.9700137	-2.1616442	-0.70276606	-0.51458442	0.79322523	0.71033216	2.3751178	2.3764119	-1.8550557	-1.9878585	-0.59695941	-0.42967278	0.9400999	0.79046726	2.4445145	2.5476093	6.5592418	9.7036562	0	1	0	0.1	6	6	14	18	0	1	8	10	1	2	0	1	0	0.1	8	11	0	0	5.9831276	7.5604777	4.2038283	5.6648631	3.309401	4.809401	3.9831276	5.5604777	3.7876937	4.6983771	2.2685809	2.9990981	1.8213673	2.5713673	2.6329932	3.5436769	0	0	0	0	1.0499356	0.99926603	0.75463432	0.72640705	5	6	0.53364009	7.6625547	5.5413613	4.0178943	-14.992929	-11.703471	-11.889457	-5.8218293	8.16E-15	4.68E-14	0	0	3.66E+11	1.30E+10	-2.503916	-2.8278949	3.66E+11	1.30E+10	-13.231646	-9.5515213	3.250742	2.993613	4.6241078	11.088458	3.6309934	6.4728765	3.1034725	5.8816419	-0.76621825	-0.76092237	-0.46372244	-0.42253673	0.18543673	0.10562832	1.8931462	2.061069	-0.76267397	-0.8541218	-0.311885	-0.30489099	0.15752824	0.17916173	2.110517	2.1751938	-0.43245378	-0.47876453	-0.25147852	-0.22336918	0.28108415	0.21619597	2.1841278	2.349946	0	0.014920024	1.7703366	2.2947257	4.9581981	4.9204535	1.4276696	2.0932884	0.85245848	1.5752028	0.85214829	1.8361248	-0.91941267	-1.8569556	0	0	3.4274228	4.2130013	3.0372181	3.881639	-0.003532042	-0.99534994	9.4504375	4.6694822	14	14	1.0237448	1.030057	0.002109406	3.2019267	6.125	8.1000004	2.52	3.4082839	1.8	2.2857144	4.3645353	5.5951948	1.6948504	2.2441437	1.1498824	1.4463648	0.9246543	1.2556422	2	2	2	1	0	0	1.29	1.881	-0.66097999	-1.8282	2.2433197	2.3255525	-34511.742	-41064.078	-132479.31	-178928.86	-73.92952	-73.524628	-8.5236101	-9.7383804	8.5236101	9.7383804	0.12799001	-0.59603	3.030412	3.902669	0	0.21303344	0.17459813	0.78696656	0.8294971	6	6	1	1	0	1	0	0	0.8377021	0.89049762	-0.8377021	-0.89049762	0.25941595	0.32704854	0.42954472	0.36776012	0	15.004698	33.978584	17.061544	0	0	0	0	20.648346	10.324173	0	14.708499	0	0	49.019615	43.257484	0	26.718348	0	0	0	0	0	0	13.566921	15.535081	7.7675405	0.69640094	0.68757242	0.54164976	0.6152603	0.13034795	0.14375429	0.30359903	0.31242761	0.45835027	0.3847397	0.17325108	0.16867331	82.998199	102.04208	64.554695	91.310295	15.535081	21.334461	36.183426	46.367134	54.626926	57.098915	20.648346	25.032671	0.40000001	0.5	0.66666669	1	2.2192328	2.6035209	-32066.877	-38255.641	-129397.34	-175803.05	-65.979332	-75.754318	-8.7619305	-9.8654499	8.7619305	9.8654499	0.17335001	-0.52181	427.53601	773.37054	91.079468	134.75313	336.45654	640.19769	427.53601	771.79022	149.84116	252.89268	277.69485	518.8974	0	1.5804119	119.18163	148.40921	119.18163	148.40921	3	3	0	0	1.9704664	2.3833344	1	1	1	0	1.0978	1.69322	50.770454	0	0	7.7454643	0	0	0	25.385227	0	30.233366	0	0	0	0	70.572739	70.572739	0	0	10.486856	33.326015	2.97716	3.8138299	0	23.862217	50.770454	0	0	25.385227	10.486856	6.37115	0	0	70.572739	70.572739	0	7.7454643	0	33.326015	1.8412997	2.4158368	1.3539026	1.2841228	0	0.29508856	40.459999	37.299999	0.8112781	0.72192812	4	4.321928	1.9905418	2.3442218	5.649457	6.3056221	119.18163	148.40921	145.91438	187.42935	104.875	136.25	127.77341	159.22061	0	0	0	0	80.151016	97.059509	0	14.708499	27.133842	27.133842	2.1986532	5.8408322	0.28940561	0.2500667	3.0693126	2.9188821	2.5533705	2.0845656	1.0295597	1.1145234	0.43906951	0.45748779	0.17743479	0.19994889	0.020964067	0.043704011	0	0.007484135	0	0	367.375	432.375	208.5	246.25	151.375	187.75	132.5	165.625	113.875	146.875	98.25	107.5	57.875	59.75	22.375	30.25	6.5	0.5	0.5	6.5	6.5192022	6.5192022	0.5	1	0.5	0.5	1	1.118034	-1.9749132	-2.0467517	-1.949054	-2.0392938	-1.9296148	-2.0254707	-4.4403486	-5.25459	-4.4254093	-5.2545552	-4.3248544	-5.1517811	1.1331062	1.1657606	169.5	186.75	200	220.75	93.375	140.5	32.25	46.625	11.5	16.875	1.25	3.25	0	0.875	0	0	0.0867052	0.095872171	0.010377359	0.020377358	0.33929408	1.2561911	0.32038036	1.2327484	0.30413321	1.5230179	0.35941282	1.818468	0.47265422	2.0462432	0.52830249	1.5046934	0.44361633	0.83231711	0.69890308	0.59155208	0.2438675	0.71614516	0.5475356	2.1535623	0.9750604	3.2272201	1.3431569	3.9904416	1.8991296	4.3184867	2.5391667	5.2282104	0	5.6099572	0	0	1.2089783	1.2577461	240.49232	283.44354	290.75	356.5	605.5	671.125	328.875	351.5	121.5	154.625	39.375	50.375	13.125	18	1.375	3.375	0	0.875	0	0	436	484.375	128.875	130.75	28.125	14.125	7.125	3.75	1.625	1.125	0.125	0.125	0	0	110.112	136.14999	62	120	7	11	36	46
Hydroquinone	2-nitrobenzamide	No	OP	Oc1ccc(O)cc1	O=[N+]([O-])c1c(C(=O)N)cccc1	2.2655861	6.6256027	-34394.949	-54203.668	-132538.2	-251577.67	-65.657272	-6.9549298	-8.7336998	-10.74602	8.7336998	10.74602	0.23301999	-1.1318901	16.164759	20.926758	274.88693	322.53464	274.88693	322.53464	1	1	1	1	0	0	0	0	2	1	6	6	14	18	2	1	4	2	8	12	6	7	20.283419	33.142502	1.4488156	1.8412502	6	7	0	0	0	6	6	0	0	2	2	3	0	0	0	2.2646422	2.5854459	-2.1692731	-2.1676178	-0.75684702	-0.58470666	0.79791343	0.64413494	2.1309874	2.2776952	-1.9700137	-2.4576108	-0.70276606	-0.50321871	0.79322523	0.70968896	2.3751178	2.3234222	-1.8550557	-1.8986244	-0.59695941	-0.43669635	0.9400999	0.78885633	2.4445145	2.5275078	6.5592418	8.1132421	0	2	0	0.16666667	6	6	14	18	0	2	8	12	1	2	0	2	0	0.16666667	8	10	0	0	5.9831276	9.1378279	4.2038283	6.0587096	3.309401	3.809401	3.9831276	4.5604777	3.7876937	5.6258979	2.2685809	3.1589048	1.8213673	2.0773504	2.6329932	2.9831634	0	0	0	0	1.0499356	1.1898729	0.75463432	0.86057937	5	5	0.53364009	14.293278	5.5413613	5.4124789	-14.992929	-16.835554	-11.889457	-5.8081474	8.16E-15	0.000129204	0	0	3.66E+11	2.29E+09	-2.503916	-3.4751968	3.66E+11	2.29E+09	-13.231646	-17.98315	3.250742	3.9738874	4.6241078	12.146917	3.6309934	10.71493	3.1034725	11.027407	-0.76621825	-0.8160646	-0.46372244	-0.44559866	0.18543673	0.090237387	1.8931462	2.1032467	-0.76267397	-1.3703469	-0.311885	-0.27061343	0.15752824	0.16303998	2.110517	2.1583867	-0.43245378	-0.49122706	-0.25147852	-0.20506467	0.28108415	0.22058716	2.1841278	2.3523178	0	0.044073656	1.7703366	4.7687407	4.9581981	7.1835566	1.4276696	2.3787475	0.85245848	1.1213793	0.85214829	1.1213793	-0.91941267	-1.890115	0	0	3.4274228	5.4585238	3.0372181	4.2686186	-0.003532042	0	9.4504375	14	14	14	1.0237448	1	0.002109406	0	6.125	10.083333	2.52	4.296875	1.8	2.4930749	4.3645353	6.4012899	1.6948504	2.5998101	1.1498824	1.4517874	0.9246543	1.3868449	2	5	2	2	0	0	1.29	0.78200001	-0.66097999	-2.4272299	2.2433197	6.4592452	-34511.742	-54342.645	-132479.31	-249873.31	-73.92952	3.5044701	-8.5236101	-10.57882	8.5236101	10.57882	0.12799001	-1.26643	3.030412	4.1123996	1	0.21303344	0.49915338	0.78696656	0.57900065	6	6	1	1	0	2	0	0	0.8377021	1.308681	-0.8377021	-1.308681	0.25941595	0.21652886	0.42954472	0.27942193	0	12.254904	33.978584	21.089579	0	2.2085397	0	17.238026	20.648346	0	0	19.649082	0	0	49.019615	12.254904	0	24.509808	0	0	0	0	0	0	47.497971	15.535081	6.6511192	0.69640094	0.54823142	0.54164976	0.5565449	0.13034795	0.33148324	0.30359903	0.45176858	0.45835027	0.44345507	0.17325108	0.12028533	82.998199	89.555756	64.554695	90.913803	15.535081	54.14909	36.183426	73.798172	54.626926	72.440132	20.648346	19.649082	0.40000001	0.40000001	0.66666669	0.66666669	2.2192328	6.2563767	-32066.877	-48984.035	-129397.34	-243008.92	-65.979332	-19.508221	-8.7619305	-10.04003	8.7619305	10.04003	0.17335001	-1.21279	427.53601	851.1109	91.079468	408.85794	336.45654	474.26108	427.53601	819.10278	149.84116	407.45297	277.69485	407.30618	0	36.351753	119.18163	163.35393	119.18163	163.35393	3	3	0	1	1.9704664	2.2633994	1	1	1	0.083333336	1.0978	0.69370002	50.770454	32.897186	0	12.344399	0	0	0	50.935009	0	27.047791	0	0	0	0	70.572739	70.572739	0	0	10.486856	2.7567475	2.97716	4.1614299	0	30.947832	50.770454	0	0	50.935009	10.486856	3.185575	0	35.653934	70.572739	70.572739	0	5.2587838	0	0	1.8412997	1.9847109	1.3539026	1.6159436	0	0.41666481	40.459999	88.910004	0.8112781	0.65002245	4	4.5849624	1.9905418	2.2819316	5.649457	6.8899331	119.18163	163.35393	145.91438	193.05133	104.875	139.625	127.77341	166.9099	0	13.566921	0	17.742489	80.151016	76.170105	0	46.880581	27.133842	31.30941	2.1986532	5.0558538	0.28940561	0.123343	3.0693126	2.9921572	2.5533705	2.4681861	1.0295597	1.6658821	0.43906951	0.87965935	0.17743479	0.38592207	0.020964067	0.1280261	0	0.044424273	0	0.010351541	367.375	428.5	208.5	229.875	151.375	165.25	132.5	140	113.875	117.25	98.25	91.75	57.875	54	22.375	27.625	6.5	1.8708287	0.5	0.5	6.5192022	1.5	0.5	0.70710677	0.5	0.5	1	0.5	-1.9749132	-2.2940843	-1.949054	-2.2879503	-1.9296148	-2.2837274	-4.4403486	-6.5603542	-4.4254093	-6.4750438	-4.3248544	-6.4028258	1.1331062	1.168588	169.5	160.875	200	221.625	93.375	192.75	32.25	84.375	11.5	29.5	1.25	10.25	0	3.75	0	0.875	0.0867052	0.22163388	0.010377359	0.08392857	0.33929408	1.5142655	0.32038036	1.5502462	0.30413321	1.7583662	0.35941282	2.0697594	0.47265422	2.3855202	0.52830249	2.4948964	0.44361633	1.5629469	0.69890308	0.85627556	0.2438675	0.60167998	0.5475356	1.5141116	0.9750604	2.1461599	1.3431569	2.6936998	1.8991296	3.3766644	2.5391667	4.0972476	0	5.150949	0	4.9618278	1.2089783	1.2784475	240.49232	294.98669	290.75	377.125	605.5	801.875	328.875	509.625	121.5	278	39.375	108.25	13.125	36.625	1.375	11.75	0	3.75	0	0.875	436	641	128.875	288	28.125	85.25	7.125	23.875	1.625	7.125	0.125	1.5	0	0	110.112	166.136	62	188	7	16	36	56
Hydroquinone	3-nitrobenzamide	Yes	OP	Oc1ccc(O)cc1	O=[N+]([O-])c1cc(C(=O)N)ccc1	2.2655861	1.6988782	-34394.949	-54207.766	-132538.2	-243884.5	-65.657272	-11.21342	-8.7336998	-10.84908	8.7336998	10.84908	0.23301999	-1.3331	16.164759	20.926758	274.88693	323.77954	274.88693	323.77954	1	1	1	1	0	0	0	0	2	1	6	6	14	18	2	1	4	2	8	12	6	7	20.283419	33.142502	1.4488156	1.8412502	6	7	0	0	0	6	6	0	0	2	2	3	0	0	0	2.2646422	2.4419808	-2.1692731	-2.173847	-0.75684702	-0.62150639	0.79791343	0.67570043	2.1309874	2.25317	-1.9700137	-2.4579301	-0.70276606	-0.55475259	0.79322523	0.71831417	2.3751178	2.3223822	-1.8550557	-1.8940754	-0.59695941	-0.46047983	0.9400999	0.82815611	2.4445145	2.5200059	6.5592418	8.1132421	0	2	0	0.16666667	6	6	14	18	0	2	8	12	1	2	0	2	0	0.16666667	8	10	0	0	5.9831276	9.1378279	4.2038283	6.0587096	3.309401	3.809401	3.9831276	4.5604777	3.7876937	5.6090608	2.2685809	3.1529217	1.8213673	2.0713673	2.6329932	2.9663265	0	0	0	0	1.0499356	1.1782695	0.75463432	0.86057937	5	6	0.53364009	24.679375	5.5413613	5.3885832	-14.992929	-0.70969123	-11.889457	8.9730453	8.16E-15	4.72E-14	0	0	3.66E+11	2.36E+12	-2.503916	-2.6661816	3.66E+11	2.36E+12	-13.231646	-14.872872	3.250742	3.9061027	4.6241078	7.9298868	3.6309934	6.411644	3.1034725	9.6827364	-0.76621825	-0.81673664	-0.46372244	-0.45229775	0.18543673	0.10782415	1.8931462	2.0880406	-0.76267397	-1.3703321	-0.311885	-0.30003044	0.15752824	0.17246847	2.110517	2.1528516	-0.43245378	-0.49124217	-0.25147852	-0.21768905	0.28108415	0.22797954	2.1841278	2.3436308	0	0	1.7703366	4.8324347	4.9581981	7.4588933	1.4276696	2.7959349	0.85245848	1.0204688	0.85214829	1.0204688	-0.91941267	-1.8200525	0	0	3.4274228	5.452817	3.0372181	4.2678523	-0.003532042	0	9.4504375	14	14	14	1.0237448	1	0.002109406	0	6.125	10.083333	2.52	4.296875	1.8	2.7777777	4.3645353	6.4012899	1.6948504	2.5998101	1.1498824	1.6175778	0.9246543	1.3868449	2	5	2	2	0	0	1.29	0.82099998	-0.66097999	-2.4272299	2.2433197	4.3118911	-34511.742	-54342.438	-132479.31	-242604.73	-73.92952	3.4693201	-8.5236101	-10.63514	8.5236101	10.63514	0.12799001	-1.46163	3.030412	4.1086617	1	0.21303344	0.24669982	0.78696656	0.75330019	6	6	1	1	0	2	0	0	0.8377021	1.2539902	-0.8377021	-1.2539902	0.25941595	0.21679081	0.42954472	0.2917538	0	26.718348	33.978584	21.089579	0	0	0	17.238026	20.648346	12.949531	0	6.6995511	0	0	49.019615	12.254904	0	12.254904	0	0	0	0	0	0	47.497971	15.535081	6.6511192	0.69640094	0.54823142	0.54164976	0.48152435	0.13034795	0.33148324	0.30359903	0.45176858	0.45835027	0.51847565	0.17325108	0.12028533	82.998199	89.555756	64.554695	78.658897	15.535081	54.14909	36.183426	73.798172	54.626926	84.69503	20.648346	19.649082	0.40000001	0.5	0.66666669	1	2.2192328	1.7068863	-32066.877	-48986.438	-129397.34	-236079.95	-65.979332	-22.33033	-8.7619305	-10.13313	8.7619305	10.13313	0.17335001	-1.4018	427.53601	1092.3618	91.079468	269.48547	336.45654	822.8764	427.53601	1092.3618	149.84116	646.61633	277.69485	445.74557	0	0	119.18163	163.35393	119.18163	163.35393	3	3	0	1	1.9704664	2.5641971	1	1	1	0.83333331	1.0978	0.69370002	50.770454	32.897186	0	12.344399	0	0	0	50.935009	0	27.047791	0	0	0	0	70.572739	70.572739	0	0	10.486856	2.7567475	2.97716	4.1614299	0	30.947832	50.770454	0	0	50.935009	10.486856	3.185575	0	35.653934	70.572739	70.572739	0	5.2587838	0	0	1.8412997	2.1412246	1.3539026	1.5986793	0	0	40.459999	88.910004	0.8112781	0.65002245	4	4.5849624	1.9905418	2.4735358	5.649457	6.8644905	119.18163	163.35393	145.91438	193.05133	104.875	141	127.77341	166.01479	0	13.566921	0	17.742489	80.151016	76.170105	0	46.880581	27.133842	31.30941	2.1986532	3.694813	0.28940561	0.1511718	3.0693126	3.0448763	2.5533705	2.6669593	1.0295597	1.9885854	0.43906951	0.75326246	0.17743479	0.33807263	0.020964067	0.13816914	0	0.053839933	0	0.010915558	367.375	475.625	208.5	274.75	151.375	193.25	132.5	153	113.875	122.875	98.25	99.375	57.875	74.375	22.375	50.125	6.5	0.5	0.5	0.5	6.5192022	0.70710677	0.5	0.5	0.5	0.70710677	1	0.5	-1.9749132	-2.3575728	-1.949054	-2.3566287	-1.9296148	-2.3411868	-4.4403486	-6.4468808	-4.4254093	-6.4282165	-4.3248544	-6.37819	1.1331062	1.1805631	169.5	194.25	200	262.125	93.375	204.875	32.25	71.375	11.5	27.5	1.25	10.875	0	4.125	0	0.875	0.0867052	0.17464425	0.010377359	0.080065362	0.33929408	0.57567871	0.32038036	0.5267629	0.30413321	0.5408482	0.35941282	0.61664093	0.47265422	0.73467475	0.52830249	0.62274456	0.44361633	0.22062442	0.69890308	0.32326806	0.2438675	0.50560689	0.5475356	0.78861183	0.9750604	1.1112779	1.3431569	2.2359369	1.8991296	3.1721296	2.5391667	4.4620953	0	4.9775376	0	5.9688025	1.2089783	1.2664576	240.49232	298.47034	290.75	378	605.5	851.875	328.875	552.25	121.5	288	39.375	93.125	13.125	33.75	1.375	12.25	0	4.125	0	0.875	436	657.625	128.875	290.125	28.125	83.125	7.125	21.75	1.625	6.25	0.125	1.375	0	0	110.112	166.136	62	197	7	15	36	56
Hydroquinone	4-nitrobenzamide	No	OP	Oc1ccc(O)cc1	O=[N+]([O-])c1ccc(C(=O)N)cc1	2.2655861	4.8000274	-34394.949	-54207.488	-132538.2	-241813.5	-65.657272	-10.93392	-8.7336998	-10.79514	8.7336998	10.79514	0.23301999	-1.4876699	16.164759	20.926758	274.88693	324.35437	274.88693	324.35437	1	1	1	1	0	0	0	0	2	1	6	6	14	18	2	1	4	2	8	12	6	7	20.283419	33.142502	1.4488156	1.8412502	6	7	0	0	0	6	6	0	0	2	2	3	0	0	0	2.2646422	2.3313606	-2.1692731	-2.1757815	-0.75684702	-0.64740723	0.79791343	0.69959992	2.1309874	2.2460606	-1.9700137	-2.4579799	-0.70276606	-0.56862271	0.79322523	0.73025155	2.3751178	2.3220718	-1.8550557	-1.8926876	-0.59695941	-0.48018011	0.9400999	0.85949534	2.4445145	2.5178497	6.5592418	8.1132421	0	2	0	0.16666667	6	6	14	18	0	2	8	12	1	2	0	2	0	0.16666667	8	10	0	0	5.9831276	9.1378279	4.2038283	6.0587096	3.309401	3.809401	3.9831276	4.5604777	3.7876937	5.6090608	2.2685809	3.1529217	1.8213673	2.0713673	2.6329932	2.9663265	0	0	0	0	1.0499356	1.1761841	0.75463432	0.86057937	5	7	0.53364009	30.504381	5.5413613	5.3559251	-14.992929	5.5444455	-11.889457	15.26415	8.16E-15	9.53E-15	0	0	3.66E+11	7.41E+09	-2.503916	-2.7887733	3.66E+11	7.41E+09	-13.231646	-15.445604	3.250742	3.9600785	4.6241078	7.9010439	3.6309934	5.9242277	3.1034725	9.7197046	-0.76621825	-0.81670791	-0.46372244	-0.4464919	0.18543673	0.11016829	1.8931462	2.0816998	-0.76267397	-1.37033	-0.311885	-0.30069253	0.15752824	0.17799145	2.110517	2.1499765	-0.43245378	-0.49113113	-0.25147852	-0.22696163	0.28108415	0.23406	2.1841278	2.3393211	0	0	1.7703366	4.8434176	4.9581981	7.5103564	1.4276696	2.8808727	0.85245848	1.0043944	0.85214829	1.0043944	-0.91941267	-1.8078282	0	0	3.4274228	5.4564285	3.0372181	4.2683372	-0.003532042	0	9.4504375	14	14	14	1.0237448	1	0.002109406	0	6.125	10.083333	2.52	4.296875	1.8	2.7777777	4.3645353	6.4012899	1.6948504	2.5998101	1.1498824	1.6175778	0.9246543	1.3868449	2	5	2	2	0	0	1.29	0.78399998	-0.66097999	-2.4272299	2.2433197	4.4349551	-34511.742	-54344.547	-132479.31	-240511.95	-73.92952	1.3591599	-8.5236101	-10.57996	8.5236101	10.57996	0.12799001	-1.35111	3.030412	4.1086617	1	0.21303344	0.13974147	0.78696656	0.86025852	6	6	1	1	0	2	0	0	0.8377021	1.2364148	-0.8377021	-1.2364148	0.25941595	0.21931531	0.42954472	0.29590288	0	26.718348	33.978584	21.089579	0	0	0	17.238026	20.648346	12.949531	0	6.6995511	0	0	49.019615	24.509808	0	0	0	0	0	0	0	0	47.497971	15.535081	6.6511192	0.69640094	0.54823142	0.54164976	0.48152435	0.13034795	0.33148324	0.30359903	0.45176858	0.45835027	0.51847565	0.17325108	0.12028533	82.998199	89.555756	64.554695	78.658897	15.535081	54.14909	36.183426	73.798172	54.626926	84.69503	20.648346	19.649082	0.40000001	0.42857143	0.66666669	0.75	2.2192328	4.4665523	-32066.877	-48985.449	-129397.34	-233897.09	-65.979332	-21.339161	-8.7619305	-10.20824	8.7619305	10.20824	0.17335001	-1.60325	427.53601	1222.7729	91.079468	170.87209	336.45654	1051.9009	427.53601	1222.7729	149.84116	352.40723	277.69485	870.36572	0	0	119.18163	163.35393	119.18163	163.35393	3	4	0	1	1.9704664	2.7129455	1	1	1	0.083333336	1.0978	0.69370002	50.770454	32.897186	0	12.344399	0	0	0	50.935009	0	27.047791	0	0	0	0	70.572739	70.572739	0	0	10.486856	2.7567475	2.97716	4.1614299	0	30.947832	50.770454	0	0	50.935009	10.486856	3.185575	0	35.653934	70.572739	70.572739	0	5.2587838	0	0	1.8412997	2.401618	1.3539026	1.3493451	0	0	40.459999	88.910004	0.8112781	0.65002245	4	4.5849624	1.9905418	2.6133058	5.649457	6.8320513	119.18163	163.35393	145.91438	193.05133	104.875	141.25	127.77341	164.69667	0	13.566921	0	17.742489	80.151016	76.170105	0	46.880581	27.133842	31.30941	2.1986532	3.5784836	0.28940561	0.16889441	3.0693126	3.1004405	2.5533705	2.827431	1.0295597	2.2697856	0.43906951	0.70395321	0.17743479	0.27885354	0.020964067	0.09179344	0	0.040896963	0	0.007388825	367.375	465.875	208.5	272.5	151.375	188.875	132.5	143.25	113.875	110.375	98.25	86.625	57.875	71.375	22.375	52.5	6.5	0.5	0.5	0.5	6.5192022	1	0.5	0.5	0.5	0.5	1	0.70710677	-1.9749132	-2.3218033	-1.949054	-2.3133585	-1.9296148	-2.3071356	-4.4403486	-6.5177035	-4.4254093	-6.3663292	-4.3248544	-6.2670679	1.1331062	1.180208	169.5	196.25	200	284.5	93.375	231.75	32.25	61.625	11.5	22.25	1.25	7	0	2.875	0	0.75	0.0867052	0.1482462	0.010377359	0.05322862	0.33929408	0.46934873	0.32038036	0.40426195	0.30413321	0.34260961	0.35941282	0.26820734	0.47265422	0.24410039	0.52830249	0.33411768	0.44361633	0.30066925	0.69890308	0.34473112	0.2438675	0.38709337	0.5475356	0.38656434	0.9750604	0.47702849	1.3431569	1.8248966	1.8991296	3.3124638	2.5391667	5.7887697	0	6.4371548	0	6.2822728	1.2089783	1.2640395	240.49232	297.06348	290.75	375.5	605.5	879	328.875	598.375	121.5	310.875	39.375	80.875	13.125	28	1.375	7.625	0	2.875	0	0.75	436	682.75	128.875	313.875	28.125	79.125	7.125	19.25	1.625	5.75	0.125	0.625	0	0	110.112	166.136	62	206	7	15	36	56
Hydroquinone	2-hydroxybenzamide	No	OP	Oc1ccc(O)cc1	O=C(N)c1c(O)cccc1	2.2655861	3.8896804	-34394.949	-42444.27	-132538.2	-186099.22	-65.657272	-62.451	-8.7336998	-9.2981997	8.7336998	9.2981997	0.23301999	-0.26249	16.164759	19.691551	274.88693	304.73099	274.88693	304.73099	1	1	1	1	0	0	0	0	2	2	6	6	14	17	2	2	4	4	8	10	6	6	20.283419	28.183899	1.4488156	1.6578765	6	7	0	0	0	6	7	0	0	1	2	2	0	0	0	2.2646422	2.4522195	-2.1692731	-2.2027767	-0.75684702	-0.65055907	0.79791343	0.69603491	2.1309874	2.2059813	-1.9700137	-2.4557157	-0.70276606	-0.58408511	0.79322523	0.73457515	2.3751178	2.3302615	-1.8550557	-1.8849934	-0.59695941	-0.47917178	0.9400999	0.85186768	2.4445145	2.5167747	6.5592418	7.950449	0	1	0	0.1	6	6	14	17	0	1	8	10	1	2	0	1	0	0.1	8	10	0	0	5.9831276	7.5604777	4.2038283	5.2422132	3.309401	3.809401	3.9831276	4.5604777	3.7876937	4.7152143	2.2685809	2.7937562	1.8213673	2.0773504	2.6329932	2.9831634	0	0	0	0	1.0499356	1.0745387	0.75463432	0.77186263	5	5	0.53364009	2.1701744	5.5413613	3.8158994	-14.992929	-18.695351	-11.889457	-14.114732	8.16E-15	-9.68E-08	0	0	3.66E+11	6.13E+11	-2.503916	-1.8096623	3.66E+11	6.13E+11	-13.231646	-14.03807	3.250742	4.2734489	4.6241078	10.281421	3.6309934	8.1955576	3.1034725	4.5806184	-0.76621825	-0.81692779	-0.46372244	-0.45078516	0.18543673	0.11772886	1.8931462	2.0157318	-0.76267397	-1.3703424	-0.311885	-0.31586617	0.15752824	0.16726157	2.110517	2.1292465	-0.43245378	-0.43142635	-0.25147852	-0.22720179	0.28108415	0.24721609	2.1841278	2.3062906	0	0.033031844	1.7703366	2.7533557	4.9581981	8.1365528	1.4276696	1.5079808	0.85245848	0.55775636	0.85214829	0.54074097	-0.91941267	-1.0849361	0	0	3.4274228	4.4700727	3.0372181	3.7937014	-0.003532042	-0.17911328	9.4504375	7.6611552	14	14	1.0237448	1.6000682	0.002109406	0.11766513	6.125	8.1000004	2.52	3.4082839	1.8	1.9911112	4.3645353	5.2554688	1.6948504	2.0894046	1.1498824	1.1643749	0.9246543	1.09808	2	3	2	3	0	0	1.29	0.53899997	-0.66097999	-1.27505	2.2433197	3.0096235	-34511.742	-42560.477	-132479.31	-185013.75	-73.92952	-61.48032	-8.5236101	-9.22682	8.5236101	9.22682	0.12799001	-0.25106999	3.030412	3.7460229	0	0.21303344	0.34968573	0.78696656	0.70147949	6	6	1	1	0	1	0	0	0.8377021	1.1908956	-0.8377021	-1.1908956	0.25941595	0.21159612	0.42954472	0.3071546	0	0	33.978584	27.728603	0	0	0	17.238026	20.648346	10.324173	0	12.949531	0	0	49.019615	24.509808	0	24.509808	0	0	0	0	0	0	13.566921	15.535081	14.418659	0.69640094	0.64708531	0.54164976	0.53017259	0.13034795	0.19267774	0.30359903	0.35291472	0.45835027	0.46982741	0.17325108	0.16023697	82.998199	93.986244	64.554695	77.005196	15.535081	27.98558	36.183426	51.259285	54.626926	68.240334	20.648346	23.273705	0.40000001	0.40000001	0.66666669	0.66666669	2.2192328	3.7320609	-32066.877	-38898.391	-129397.34	-181160.22	-65.979332	-60.322788	-8.7619305	-9.3098297	8.7619305	9.3098297	0.17335001	-0.30709001	427.53601	631.0509	91.079468	215.16501	336.45654	431.62714	427.53601	615.30969	149.84116	245.57936	277.69485	367.08542	0	18.386112	119.18163	145.24553	119.18163	145.24553	3	3	0	0	1.9704664	2.1451285	1	1	1	0.80000001	1.0978	0.49110001	50.770454	58.282413	0	5.2587838	0	0	0	0	0	27.047791	0	0	0	0	70.572739	70.572739	0	0	10.486856	5.2434282	2.97716	3.6624701	0	23.862217	50.770454	25.385227	0	0	10.486856	8.4290028	0	32.897186	70.572739	70.572739	0	5.2587838	0	0	1.8412997	2.0326231	1.3539026	1.4519049	0	0.36942244	40.459999	63.32	0.8112781	0.72192812	4	4.321928	1.9905418	2.1508632	5.649457	6.3392239	119.18163	145.24553	145.91438	177.67151	104.875	127.625	127.77341	151.4581	0	13.566921	0	17.742489	80.151016	73.901039	0	12.949531	27.133842	44.876331	2.1986532	4.5806756	0.28940561	0.12456848	3.0693126	3.0559583	2.5533705	2.4315512	1.0295597	1.4358132	0.43906951	0.78242755	0.17743479	0.39143828	0.020964067	0.14135075	0	0.045144577	0	0.010051499	367.375	376.75	208.5	211.125	151.375	154	132.5	135.75	113.875	117.625	98.25	95.25	57.875	53.125	22.375	23.5	6.5	0.5	0.5	0.5	6.5192022	0.70710677	0.5	0.5	0.5	0.70710677	1	0.5	-1.9749132	-2.2211437	-1.949054	-2.2143619	-1.9296148	-2.207124	-4.4403486	-6.5745268	-4.4254093	-6.5252652	-4.3248544	-6.4645014	1.1331062	1.1542665	169.5	170.375	200	202	93.375	137.5	32.25	64.75	11.5	27.875	1.25	9.75	0	3.375	0	0.875	0.0867052	0.22808442	0.010377359	0.080110498	0.33929408	1.462903	0.32038036	1.3723232	0.30413321	1.568203	0.35941282	1.8491687	0.47265422	2.0280559	0.52830249	1.9423763	0.44361633	1.0128306	0.69890308	0.58150959	0.2438675	0.67278636	0.5475356	1.6649978	0.9750604	2.3938844	1.3431569	2.7805481	1.8991296	3.0448198	2.5391667	3.8510437	0	5.2324581	0	5.078651	1.2089783	1.2449766	240.49232	269.58337	290.75	335.625	605.5	728.75	328.875	437.5	121.5	221.375	39.375	91	13.125	35.125	1.375	10.875	0	3.375	0	0.875	436	558.375	128.875	235.5	28.125	83.875	7.125	26.25	1.625	7.25	0.125	1.125	0	0	110.112	137.138	62	114	7	12	36	46
Hydroquinone	4-hydroxybenzamide	Yes	OP	Oc1ccc(O)cc1	O=C(N)c1ccc(O)cc1	2.2655861	2.4667902	-34394.949	-42442.207	-132538.2	-181896.86	-65.657272	-60.39048	-8.7336998	-9.4400101	8.7336998	9.4400101	0.23301999	-0.2448	16.164759	19.691551	274.88693	304.56046	274.88693	304.56046	1	1	1	1	0	0	0	0	2	2	6	6	14	17	2	2	4	4	8	10	6	6	20.283419	28.183899	1.4488156	1.6578765	6	7	0	0	0	6	7	0	0	1	2	2	0	0	0	2.2646422	2.3101141	-2.1692731	-2.201519	-0.75684702	-0.66262192	0.79791343	0.69965345	2.1309874	2.1946325	-1.9700137	-2.4577262	-0.70276606	-0.59936774	0.79322523	0.76334256	2.3751178	2.3288004	-1.8550557	-1.8815364	-0.59695941	-0.48963791	0.9400999	0.8535735	2.4445145	2.5106704	6.5592418	7.950449	0	1	0	0.1	6	6	14	17	0	1	8	10	1	2	0	1	0	0.1	8	10	0	0	5.9831276	7.5604777	4.2038283	5.2422132	3.309401	3.809401	3.9831276	4.5604777	3.7876937	4.6983771	2.2685809	2.7877734	1.8213673	2.0713673	2.6329932	2.9663265	0	0	0	0	1.0499356	1.0651495	0.75463432	0.77186263	5	6	0.53364009	1.1548611	5.5413613	3.8026736	-14.992929	-19.90638	-11.889457	-14.8869	8.16E-15	-9.10E-15	0	0	3.66E+11	4.59E+09	-2.503916	-1.9877877	3.66E+11	4.59E+09	-13.231646	-16.98628	3.250742	4.3589072	4.6241078	6.0690908	3.6309934	7.8801799	3.1034725	5.0194798	-0.76621825	-0.81690359	-0.46372244	-0.46728563	0.18543673	0.1303679	1.8931462	2.0074322	-0.76267397	-1.3703295	-0.311885	-0.33330122	0.15752824	0.16353467	2.110517	2.1231315	-0.43245378	-0.4320704	-0.25147852	-0.23780872	0.28108415	0.26457673	2.1841278	2.3000646	0	0	1.7703366	2.8099585	4.9581981	8.1847572	1.4276696	1.7553785	0.85245848	0.51300567	0.85214829	0.50539142	-0.91941267	-1.0513862	0	0	3.4274228	4.4669895	3.0372181	3.7932873	-0.003532042	-0.074717127	9.4504375	8.0928545	14	14	1.0237448	1.3043088	0.002109406	0.046295639	6.125	8.1000004	2.52	3.4082839	1.8	2.2857144	4.3645353	5.2554688	1.6948504	2.0894046	1.1498824	1.336655	0.9246543	1.09808	2	3	2	3	0	0	1.29	0.54100001	-0.66097999	-1.27505	2.2433197	2.6091383	-34511.742	-42557.301	-132479.31	-181207.13	-73.92952	-58.82032	-8.5236101	-9.2710896	8.5236101	9.2710896	0.12799001	-0.41249999	3.030412	3.7422845	0	0.21303344	0.17250219	0.78696656	0.82749778	6	6	1	1	0	1	0	0	0.8377021	1.1499745	-0.8377021	-1.1499745	0.25941595	0.21696487	0.42954472	0.31814507	0	2.2085397	33.978584	25.520063	0	0	0	17.238026	20.648346	23.273705	0	0	0	0	49.019615	49.019615	0	0	0	0	0	0	0	0	13.566921	15.535081	14.418659	0.69640094	0.64708531	0.54164976	0.53017259	0.13034795	0.19267774	0.30359903	0.35291472	0.45835027	0.46982741	0.17325108	0.16023697	82.998199	93.986244	64.554695	77.005196	15.535081	27.98558	36.183426	51.259285	54.626926	68.240334	20.648346	23.273705	0.40000001	0.5	0.66666669	1	2.2192328	2.6525288	-32066.877	-38897.949	-129397.34	-176888.45	-65.979332	-59.891529	-8.7619305	-9.4503202	8.7619305	9.4503202	0.17335001	-0.33405	427.53601	771.78412	91.079468	133.13446	336.45654	638.64972	427.53601	771.78412	149.84116	232.62904	277.69485	539.15509	0	0	119.18163	145.24553	119.18163	145.24553	3	3	0	0	1.9704664	2.3722968	1	1	1	0.80000001	1.0978	0.49110001	50.770454	58.282413	0	5.2587838	0	0	0	0	0	27.047791	0	0	0	0	70.572739	70.572739	0	0	10.486856	5.2434282	2.97716	3.6624701	0	23.862217	50.770454	25.385227	0	0	10.486856	8.4290028	0	32.897186	70.572739	70.572739	0	5.2587838	0	0	1.8412997	2.2811782	1.3539026	1.3244445	0	0	40.459999	63.32	0.8112781	0.72192812	4	4.321928	1.9905418	2.3442218	5.649457	6.3056221	119.18163	145.24553	145.91438	177.67151	104.875	128.75	127.77341	151.72018	0	13.566921	0	17.742489	80.151016	73.901039	0	12.949531	27.133842	44.876331	2.1986532	3.1693769	0.28940561	0.14660178	3.0693126	3.1302712	2.5533705	2.7731299	1.0295597	1.6676271	0.43906951	0.70472854	0.17743479	0.31393161	0.020964067	0.10489894	0	0.042204056	0	0.005407197	367.375	385.875	208.5	224.75	151.375	160.625	132.5	130.75	113.875	107.25	98.25	88.375	57.875	63.875	22.375	36.25	6.5	2.0615528	0.5	2.236068	6.5192022	0.5	0.5	0.5	0.5	0.5	1	0.70710677	-1.9749132	-2.0701549	-1.949054	-2.0639992	-1.9296148	-2.0584099	-4.4403486	-6.2391572	-4.4254093	-6.1932583	-4.3248544	-6.0607018	1.1331062	1.1636132	169.5	182.5	200	226.5	93.375	145.75	32.25	52	11.5	23.625	1.25	8.5	0	3.375	0	0.625	0.0867052	0.18832685	0.010377359	0.070745699	0.33929408	0.4272157	0.32038036	0.44155416	0.30413321	0.49758145	0.35941282	0.53041881	0.47265422	0.52117985	0.52830249	0.46271065	0.44361633	0.278988	0.69890308	0.59329468	0.2438675	0.40512177	0.5475356	0.67505395	0.9750604	1.2627724	1.3431569	1.8525373	1.8991296	2.6920204	2.5391667	4.7330136	0	5.6137309	0	5.6866541	1.2089783	1.2339022	240.49232	271.29379	290.75	334.75	605.5	765.875	328.875	486.625	121.5	226.375	39.375	75	13.125	30.25	1.375	9.25	0	3.375	0	0.625	436	583.375	128.875	260.125	28.125	80.625	7.125	23	1.625	6.625	0.125	0.75	0	0	110.112	137.138	62	120	7	11	36	46
Hydroquinone	3-fluorobenzamide	Yes	OP	Oc1ccc(O)cc1	Fc1cc(C(=O)N)ccc1	2.2655861	4.4164662	-34394.949	-45919.102	-132538.2	-185219.08	-65.657272	-60.394169	-8.7336998	-9.8544302	8.7336998	9.8544302	0.23301999	-0.41973001	16.164759	18.779758	274.88693	302.57086	274.88693	302.57086	1	1	1	1	0	0	0	0	2	1	6	6	14	16	2	1	4	2	8	10	6	7	20.283419	28.838741	1.4488156	1.8024213	6	7	0	0	1	6	6	0	0	1	2	1	0	0	0	2.2646422	2.3725212	-2.1692731	-2.1795719	-0.75684702	-0.68838459	0.79791343	0.68023324	2.1309874	2.1964631	-1.9700137	-2.4584787	-0.70276606	-0.51509184	0.79322523	0.77546245	2.3751178	2.2551029	-1.8550557	-1.8710064	-0.59695941	-0.49955964	0.9400999	0.85429859	2.4445145	2.4999037	6.5592418	8.0602417	0	1	0	0.1	6	6	14	16	0	1	8	10	1	2	0	1	0	0.1	8	9	0	0	5.9831276	7.5604777	4.2038283	5.1729641	3.309401	3.809401	3.9831276	4.5604777	3.7876937	4.6983771	2.2685809	2.7531488	1.8213673	2.0713673	2.6329932	2.9663265	0	0	0	0	1.0499356	1.1108104	0.75463432	0.80752075	5	5	0.53364009	1.4656918	5.5413613	3.8225718	-14.992929	-17.946651	-11.889457	-13.723841	8.16E-15	0.000605328	0	0	3.66E+11	1.47E+10	-2.503916	-1.1501082	3.66E+11	1.47E+10	-13.231646	-11.24796	3.250742	3.8103621	4.6241078	4.6808038	3.6309934	7.5559936	3.1034725	4.2228112	-0.76621825	-0.81678796	-0.46372244	-0.44621044	0.18543673	0.073166974	1.8931462	1.9877093	-0.76267397	-1.3703325	-0.311885	-0.25552505	0.15752824	0.21281806	2.110517	2.0563865	-0.43245378	-0.42886415	-0.25147852	-0.21586189	0.28108415	0.19327648	2.1841278	2.2691174	0	0.013010414	1.7703366	2.3481956	4.9581981	6.7825165	1.4276696	2.1605244	0.85245848	1.0793904	0.85214829	1.0793904	-0.91941267	-1.4772167	0	0	3.4274228	4.4066896	3.0372181	3.6452587	-0.003532042	0	9.4504375	14	14	14	1.0237448	1	0.002109406	0	6.125	8.1000004	2.52	3.4082839	1.8	2.2857144	4.3645353	5.1411953	1.6948504	2.0375628	1.1498824	1.3000227	0.9246543	1.0475509	2	2	2	2	0	0	1.29	1.039	-0.66097999	-1.93198	2.2433197	3.6127582	-34511.742	-45854.246	-132479.31	-184585.7	-73.92952	-60.72636	-8.5236101	-9.78195	8.5236101	9.78195	0.12799001	-0.53845	3.030412	3.6606224	0	0.21303344	0.25841072	0.78696656	0.75827903	6	6	1	1	0	1	0	0	0.8377021	0.98730266	-0.8377021	-0.98730266	0.25941595	0.25279963	0.42954472	0.37056294	0	2.2085397	33.978584	17.061544	0	9.0208454	0	17.238026	20.648346	12.949531	0	0	0	0	49.019615	36.764713	0	12.254904	0	0	0	0	11.908636	0	13.566921	15.535081	6.6511192	0.69640094	0.67716181	0.54164976	0.58117402	0.13034795	0.23009294	0.30359903	0.32283816	0.45835027	0.41882598	0.17325108	0.092745222	82.998199	94.548569	64.554695	81.146294	15.535081	32.126675	36.183426	45.076206	54.626926	58.478485	20.648346	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	2.2192328	4.1265817	-32066.877	-41918.426	-129397.34	-178435.5	-65.979332	-57.612	-8.7619305	-9.90271	8.7619305	9.90271	0.17335001	-0.47849	427.53601	742.46002	91.079468	190.27182	336.45654	558.33264	427.53601	736.31555	149.84116	334.21799	277.69485	397.04257	0	11.199457	119.18163	139.62477	119.18163	139.62477	3	3	0	0	1.9704664	2.3100836	1	1	1	0.1	1.0978	0.92460001	50.770454	32.897186	0	5.2587838	0	9.1210184	0	0	0	27.047791	0	0	0	0	70.572739	70.572739	0	0	10.486856	14.960114	2.97716	3.4917901	0	23.862217	50.770454	14.960114	0	9.1210184	10.486856	3.185575	0	32.897186	70.572739	70.572739	0	5.2587838	0	0	1.8412997	2.0998321	1.3539026	1.3622534	0	0.23951356	40.459999	43.09	0.8112781	0.72192812	4	4.321928	1.9905418	2.2245147	5.649457	6.3255587	119.18163	139.62477	145.91438	172.29155	104.875	125.25	127.77341	149.68489	0	13.566921	0	17.742489	80.151016	86.372002	0	12.949531	27.133842	31.30941	2.1986532	4.9249148	0.28940561	0.14684255	3.0693126	3.0816863	2.5533705	2.5808988	1.0295597	1.7375124	0.43906951	0.71154869	0.17743479	0.27687454	0.020964067	0.11850154	0	0.04018487	0	0.00894129	367.375	349.125	208.5	195.875	151.375	139.125	132.5	116.375	113.875	95.625	98.25	76.125	57.875	45.625	22.375	25.625	6.5	0.5	0.5	0.5	6.5192022	0.70710677	0.5	0.5	0.5	0.70710677	1	0.5	-1.9749132	-2.1330264	-1.949054	-2.1328228	-1.9296148	-2.1126509	-4.4403486	-6.7033072	-4.4254093	-6.5436726	-4.3248544	-6.3851299	1.1331062	1.1535875	169.5	182.5	200	240.875	93.375	171.875	32.25	54	11.5	19.375	1.25	8.5	0	3.125	0	0.75	0.0867052	0.1868823	0.010377359	0.081632651	0.33929408	1.1817287	0.32038036	1.1879597	0.30413321	1.3527604	0.35941282	1.6029252	0.47265422	1.7755625	0.52830249	1.6766498	0.44361633	1.1896778	0.69890308	1.0805539	0.2438675	0.77492368	0.5475356	1.2737231	0.9750604	1.7210966	1.3431569	2.9694695	1.8991296	4.2259054	2.5391667	4.9202313	0	5.6075969	0	5.4369473	1.2089783	1.2415198	240.49232	267.61554	290.75	332.25	605.5	726.875	328.875	466	121.5	238.875	39.375	75.375	13.125	26	1.375	9.5	0	3.125	0	0.75	436	544.375	128.875	225.125	28.125	67	7.125	21.375	1.625	6.625	0.125	1	0	0	110.112	139.129	62	117	7	11	36	46
Hydroquinone	4-fluorobenzamide	No	OP	Oc1ccc(O)cc1	Fc1ccc(C(=O)N)cc1	2.2655861	3.203939	-34394.949	-45919.805	-132538.2	-184524.64	-65.657272	-61.094421	-8.7336998	-9.86199	8.7336998	9.86199	0.23301999	-0.46634001	16.164759	18.779758	274.88693	303.58441	274.88693	303.58441	1	1	1	1	0	0	0	0	2	1	6	6	14	16	2	1	4	2	8	10	6	7	20.283419	28.838741	1.4488156	1.8024213	6	7	0	0	1	6	6	0	0	1	2	1	0	0	0	2.2646422	2.3101141	-2.1692731	-2.1809549	-0.75684702	-0.64028955	0.79791343	0.70537823	2.1309874	2.1939373	-1.9700137	-2.4582746	-0.70276606	-0.53807992	0.79322523	0.80591482	2.3751178	2.2552028	-1.8550557	-1.870954	-0.59695941	-0.49986199	0.9400999	0.85431087	2.4445145	2.4999866	6.5592418	8.0602417	0	1	0	0.1	6	6	14	16	0	1	8	10	1	2	0	1	0	0.1	8	9	0	0	5.9831276	7.5604777	4.2038283	5.1729641	3.309401	3.809401	3.9831276	4.5604777	3.7876937	4.6983771	2.2685809	2.7531488	1.8213673	2.0713673	2.6329932	2.9663265	0	0	0	0	1.0499356	1.118625	0.75463432	0.80752075	5	6	0.53364009	7.1345716	5.5413613	3.7964928	-14.992929	-12.210882	-11.889457	-7.9921207	8.16E-15	0.000320187	0	0	3.66E+11	1.98E+09	-2.503916	-1.1568439	3.66E+11	1.98E+09	-13.231646	-11.132439	3.250742	3.8902905	4.6241078	4.6158848	3.6309934	7.439589	3.1034725	4.2187614	-0.76621825	-0.81678236	-0.46372244	-0.42274049	0.18543673	0.083852582	1.8931462	1.9866716	-0.76267397	-1.370327	-0.311885	-0.26386139	0.15752824	0.19742072	2.110517	2.0564928	-0.43245378	-0.42888248	-0.25147852	-0.21605732	0.28108415	0.19305076	2.1841278	2.2691667	0	0.012737607	1.7703366	2.3620028	4.9581981	6.818965	1.4276696	2.2499313	0.85245848	1.068455	0.85214829	1.068455	-0.91941267	-1.4678738	0	0	3.4274228	4.4143071	3.0372181	3.6462815	-0.003532042	0	9.4504375	14	14	14	1.0237448	1	0.002109406	0	6.125	8.1000004	2.52	3.4082839	1.8	2.2857144	4.3645353	5.1411953	1.6948504	2.0375628	1.1498824	1.3000227	0.9246543	1.0475509	2	2	2	2	0	0	1.29	1.002	-0.66097999	-1.93198	2.2433197	2.9925811	-34511.742	-45854.699	-132479.31	-183894.05	-73.92952	-61.112549	-8.5236101	-9.8385401	8.5236101	9.8385401	0.12799001	-0.58873999	3.030412	3.6606224	0	0.21303344	0.16856758	0.78696656	0.84480917	6	6	1	1	0	1	0	0	0.8377021	0.98409289	-0.8377021	-0.98409289	0.25941595	0.25353727	0.42954472	0.37177253	0	2.2085397	33.978584	17.061544	0	9.0208454	0	17.238026	20.648346	12.949531	0	0	0	0	49.019615	49.019615	0	0	0	0	0	0	11.908636	0	13.566921	15.535081	6.6511192	0.69640094	0.67716181	0.54164976	0.58117402	0.13034795	0.23009294	0.30359903	0.32283816	0.45835027	0.41882598	0.17325108	0.092745222	82.998199	94.548569	64.554695	81.146294	15.535081	32.126675	36.183426	45.076206	54.626926	58.478485	20.648346	12.949531	0.40000001	0.5	0.66666669	1	2.2192328	3.1406932	-32066.877	-41918.805	-129397.34	-177800.31	-65.979332	-57.989578	-8.7619305	-9.8834496	8.7619305	9.8834496	0.17335001	-0.49904999	427.53601	792.63965	91.079468	132.72563	336.45654	665.1803	427.53601	787.37335	149.84116	650.1153	277.69485	111.38602	0	31.1383	119.18163	139.62477	119.18163	139.62477	3	3	0	0	1.9704664	2.3868716	1	1	1	0.80000001	1.0978	0.92460001	50.770454	32.897186	0	5.2587838	0	9.1210184	0	0	0	27.047791	0	0	0	0	70.572739	70.572739	0	0	10.486856	14.960114	2.97716	3.4917901	0	23.862217	50.770454	14.960114	0	9.1210184	10.486856	3.185575	0	32.897186	70.572739	70.572739	0	5.2587838	0	0	1.8412997	2.1110718	1.3539026	1.3484192	0	0.23825771	40.459999	43.09	0.8112781	0.72192812	4	4.321928	1.9905418	2.3442218	5.649457	6.3056221	119.18163	139.62477	145.91438	172.29155	104.875	124.375	127.77341	149.40187	0	13.566921	0	17.742489	80.151016	86.372002	0	12.949531	27.133842	31.30941	2.1986532	4.568294	0.28940561	0.16484201	3.0693126	3.0992005	2.5533705	2.7293446	1.0295597	1.7850584	0.43906951	0.6602568	0.17743479	0.25925651	0.020964067	0.11003666	0	0.044519778	0	0.010078293	367.375	348.875	208.5	197.5	151.375	142.25	132.5	114	113.875	95.875	98.25	76.75	57.875	51.75	22.375	27.625	6.5	2.6925824	0.5	2.9154758	6.5192022	0.5	0.5	0.5	0.5	0.70710677	1	0.5	-1.9749132	-1.9891332	-1.949054	-1.9867303	-1.9296148	-1.985678	-4.4403486	-6.658145	-4.4254093	-6.6081691	-4.3248544	-6.4288044	1.1331062	1.1579359	169.5	189	200	262	93.375	166.5	32.25	46.875	11.5	17	1.25	7.875	0	3.375	0	0.75	0.0867052	0.17135325	0.010377359	0.077850878	0.33929408	0.29789823	0.32038036	0.31162587	0.30413321	0.27473885	0.35941282	0.30035618	0.47265422	0.31552923	0.52830249	0.36928648	0.44361633	0.85033143	0.69890308	0.94210261	0.2438675	0.73290032	0.5475356	0.84890312	0.9750604	1.2187068	1.3431569	3.1337507	1.8991296	4.5908208	2.5391667	5.2666216	0	5.7461066	0	5.5868449	1.2089783	1.2334358	240.49232	267.13998	290.75	329.5	605.5	735	328.875	483.875	121.5	234	39.375	68.125	13.125	24.375	1.375	8.875	0	3.375	0	0.75	436	546	128.875	221.875	28.125	67.5	7.125	21.25	1.625	7.375	0.125	1	0	0	110.112	139.129	62	120	7	11	36	46
Hydroquinone	2-aminobenzamide	No	OP	Oc1ccc(O)cc1	O=C(N)c1c(N)cccc1	2.2655861	2.2189722	-34394.949	-40148.902	-132538.2	-183499.97	-65.657272	-20.53467	-8.7336998	-8.63622	8.7336998	8.63622	0.23301999	0.053100001	16.164759	20.656343	274.88693	308.10962	274.88693	308.10962	1	1	1	1	0	0	0	0	2	1	6	6	14	18	2	2	4	3	8	10	6	6	20.283419	29.407166	1.4488156	1.6337314	6	7	0	0	0	6	8	0	0	2	2	1	0	0	0	2.2646422	2.4522195	-2.1692731	-2.2480648	-0.75684702	-0.58885878	0.79791343	0.64241576	2.1309874	2.2159851	-1.9700137	-2.4759295	-0.70276606	-0.50403792	0.79322523	0.71410692	2.3751178	2.3075993	-1.8550557	-1.9053283	-0.59695941	-0.43794417	0.9400999	0.78835034	2.4445145	2.5501466	6.5592418	8.3836555	0	1	0	0.1	6	6	14	18	0	1	8	10	1	2	0	1	0	0.1	8	11	0	0	5.9831276	7.5604777	4.2038283	5.3723497	3.309401	3.809401	3.9831276	4.5604777	3.7876937	4.7152143	2.2685809	2.8588247	1.8213673	2.0773504	2.6329932	2.9831634	0	0	0	0	1.0499356	1.0295198	0.75463432	0.7406894	5	5	0.53364009	6.3706112	5.5413613	3.4829121	-14.992929	-16.029202	-11.889457	-11.524814	8.16E-15	-1.05E-05	0	0	3.66E+11	1.60E+10	-2.503916	-1.43739	3.66E+11	1.60E+10	-13.231646	-15.792413	3.250742	4.9415522	4.6241078	8.9780388	3.6309934	9.4709711	3.1034725	4.5043888	-0.76621825	-0.81865031	-0.46372244	-0.39763567	0.18543673	0.088898718	1.8931462	2.0497088	-0.76267397	-1.3712355	-0.311885	-0.27037066	0.15752824	0.16414806	2.110517	2.1414514	-0.43245378	-0.42923671	-0.25147852	-0.20552336	0.28108415	0.20823753	2.1841278	2.3566337	0	0.032059215	1.7703366	2.8666456	4.9581981	8.6487761	1.4276696	1.0265099	0.85245848	0.30501065	0.85214829	0.30501065	-0.91941267	-1.0237041	0	0	3.4274228	4.5330167	3.0372181	3.9539866	-0.003532042	0	9.4504375	14	14	14	1.0237448	1	0.002109406	0	6.125	8.1000004	2.52	3.4082839	1.8	1.9911112	4.3645353	4.929759	1.6948504	1.9419332	1.1498824	1.0737507	0.9246543	0.95732629	2	3	2	4	0	0	1.29	0.175	-0.66097999	-1.35788	2.2433197	2.6798637	-34511.742	-40233.883	-132479.31	-182483.59	-73.92952	-14.18499	-8.5236101	-9.05373	8.5236101	9.05373	0.12799001	-0.13756	3.030412	3.8726499	1	0.21303344	0.35404745	0.78696656	0.69511789	6	6	1	1	0	1	0	0	0.8377021	1.147725	-0.8377021	-1.147725	0.25941595	0.21869878	0.42954472	0.31873158	0	6.6995511	33.978584	19.270084	0	17.238026	0	17.238026	20.648346	0	0	12.949531	0	0	49.019615	24.509808	0	24.509808	0	0	0	0	0	0	13.566921	15.535081	13.302238	0.69640094	0.73326886	0.54164976	0.50835174	0.13034795	0.17998688	0.30359903	0.26673114	0.45835027	0.49164829	0.17325108	0.086744271	82.998199	109.4653	64.554695	75.888779	15.535081	26.86916	36.183426	39.818691	54.626926	73.395218	20.648346	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	2.2192328	2.4189439	-32066.877	-36224.391	-129397.34	-177306	-65.979332	-17.047489	-8.7619305	-8.7795601	8.7619305	8.7795601	0.17335001	-0.05291	427.53601	637.98816	91.079468	220.45862	336.45654	432.83667	427.53601	622.68097	149.84116	254.52158	277.69485	365.53561	0	17.930964	119.18163	149.284	119.18163	149.284	3	3	0	0	1.9704664	2.1646671	1	1	1	0.80000001	1.0978	0.36770001	50.770454	65.794373	0	5.2587838	0	0	0	0	0	27.047791	0	0	0	0	70.572739	70.572739	0	0	10.486856	2.7567475	2.97716	3.9372301	0	23.862217	50.770454	0	0	0	10.486856	3.185575	0	35.653934	70.572739	103.46992	0	5.2587838	0	0	1.8412997	1.984935	1.3539026	1.6106752	0	0.35540438	40.459999	69.110001	0.8112781	0.72192812	4	4.321928	1.9905418	2.1508632	5.649457	6.3392239	119.18163	149.284	145.91438	183.82065	104.875	132.25	127.77341	157.31451	0	13.566921	0	35.484978	80.151016	72.142067	0	12.949531	27.133842	49.051899	2.1986532	4.9430699	0.28940561	0.12181619	3.0693126	3.0457585	2.5533705	2.4584846	1.0295597	1.4624206	0.43906951	0.74552757	0.17743479	0.40909031	0.020964067	0.16227962	0	0.046907317	0	0.009688074	367.375	391.75	208.5	223.125	151.375	161.125	132.5	141.75	113.875	121.875	98.25	99.5	57.875	58.5	22.375	26.625	6.5	1.5	0.5	1.8708287	6.5192022	0.5	0.5	0.5	0.5	0.5	1	0.70710677	-1.9749132	-2.289876	-1.949054	-2.2656791	-1.9296148	-2.2632754	-4.4403486	-6.5443988	-4.4254093	-6.4676003	-4.3248544	-6.3844833	1.1331062	1.1543583	169.5	107.75	200	119.75	93.375	86.75	32.25	46.625	11.5	26.375	1.25	11.375	0	3.375	0	0.75	0.0867052	0.2412723	0.010377359	0.093474425	0.33929408	1.3850446	0.32038036	1.2607645	0.30413321	1.4270899	0.35941282	1.713975	0.47265422	1.9282697	0.52830249	1.8566084	0.44361633	0.81833237	0.69890308	0.40691942	0.2438675	0.70068598	0.5475356	1.6926985	0.9750604	2.4731805	1.3431569	3.0386999	1.8991296	3.532249	2.5391667	4.1434016	0	5.2007809	0	5.1734214	1.2089783	1.2566659	240.49232	274.73492	290.75	345.25	605.5	744.5	328.875	452.375	121.5	225.125	39.375	88.25	13.125	38.875	1.375	13.25	0	3.375	0	0.75	436	636.75	128.875	332.625	28.125	138.375	7.125	41.625	1.625	12.5	0.125	1.875	0	0	110.112	136.15399	62	114	7	12	36	46
Hydroquinone	3-aminobenzamide	Yes	OP	Oc1ccc(O)cc1	O=C(N)c1cc(N)ccc1	2.2655861	2.9128702	-34394.949	-40146.035	-132538.2	-180242.09	-65.657272	-17.667191	-8.7336998	-8.7824402	8.7336998	8.7824402	0.23301999	-0.016759999	16.164759	20.656343	274.88693	309.42484	274.88693	309.42484	1	1	1	1	0	0	0	0	2	1	6	6	14	18	2	2	4	3	8	10	6	6	20.283419	29.407166	1.4488156	1.6337314	6	7	0	0	0	6	8	0	0	2	2	1	0	0	0	2.2646422	2.3725212	-2.1692731	-2.2426498	-0.75684702	-0.62760341	0.79791343	0.67294776	2.1309874	2.2047243	-1.9700137	-2.4631865	-0.70276606	-0.55508518	0.79322523	0.72158754	2.3751178	2.3067453	-1.8550557	-1.9001088	-0.59695941	-0.46194521	0.9400999	0.82784945	2.4445145	2.5379484	6.5592418	8.3836555	0	1	0	0.1	6	6	14	18	0	1	8	10	1	2	0	1	0	0.1	8	11	0	0	5.9831276	7.5604777	4.2038283	5.3723497	3.309401	3.809401	3.9831276	4.5604777	3.7876937	4.6983771	2.2685809	2.8528416	1.8213673	2.0713673	2.6329932	2.9663265	0	0	0	0	1.0499356	1.0246773	0.75463432	0.7406894	5	5	0.53364009	-8.358572	5.5413613	3.4305058	-14.992929	-28.715572	-11.889457	-23.698578	8.16E-15	1.13E-14	0	0	3.66E+11	3.17E+09	-2.503916	-3.3980589	3.66E+11	3.17E+09	-13.231646	-16.74366	3.250742	4.786902	4.6241078	7.1527019	3.6309934	7.1225986	3.1034725	5.0169935	-0.76621825	-0.81848097	-0.46372244	-0.41643015	0.18543673	0.10439644	1.8931462	2.0406981	-0.76267397	-1.3703313	-0.311885	-0.29977974	0.15752824	0.17295158	2.110517	2.1367977	-0.43245378	-0.42874932	-0.25147852	-0.21806337	0.28108415	0.22748029	2.1841278	2.3474839	0	0	1.7703366	2.9605122	4.9581981	8.4000216	1.4276696	1.1327678	0.85245848	0.3272489	0.85214829	0.3272489	-0.91941267	-1.0333688	0	0	3.4274228	4.5120902	3.0372181	3.9511769	-0.003532042	0	9.4504375	14	14	14	1.0237448	1	0.002109406	0	6.125	8.1000004	2.52	3.4082839	1.8	2.2857144	4.3645353	4.929759	1.6948504	1.9419332	1.1498824	1.232622	0.9246543	0.95732629	2	3	2	4	0	0	1.29	0.214	-0.66097999	-1.35788	2.2433197	2.9622891	-34511.742	-40231.828	-132479.31	-179540.73	-73.92952	-12.05693	-8.5236101	-9.0565796	8.5236101	9.0565796	0.12799001	-0.2687	3.030412	3.8689115	1	0.21303344	0.2592518	0.78696656	0.74074817	6	6	1	1	0	1	0	0	0.8377021	1.1207165	-0.8377021	-1.1207165	0.25941595	0.22267117	0.42954472	0.32645026	0	8.9080906	33.978584	17.061544	0	17.238026	0	17.238026	20.648346	12.949531	0	0	0	0	49.019615	36.764713	0	12.254904	0	0	0	0	0	0	13.566921	15.535081	13.302238	0.69640094	0.73326886	0.54164976	0.50835174	0.13034795	0.17998688	0.30359903	0.26673114	0.45835027	0.49164829	0.17325108	0.086744271	82.998199	109.4653	64.554695	75.888779	15.535081	26.86916	36.183426	39.818691	54.626926	73.395218	20.648346	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	2.2192328	3.3761637	-32066.877	-36223.77	-129397.34	-174455.06	-65.979332	-16.428181	-8.7619305	-8.8336496	8.7619305	8.8336496	0.17335001	-0.29469001	427.53601	726.82916	91.079468	188.43179	336.45654	538.3974	427.53601	726.82916	149.84116	201.24573	277.69485	525.58344	0	0	119.18163	149.284	119.18163	149.284	3	3	0	0	1.9704664	2.3104734	1	1	1	0.1	1.0978	0.36770001	50.770454	65.794373	0	5.2587838	0	0	0	0	0	27.047791	0	0	0	0	70.572739	70.572739	0	0	10.486856	2.7567475	2.97716	3.9372301	0	23.862217	50.770454	0	0	0	10.486856	3.185575	0	35.653934	70.572739	103.46992	0	5.2587838	0	0	1.8412997	2.2819862	1.3539026	1.4450009	0	0	40.459999	69.110001	0.8112781	0.72192812	4	4.321928	1.9905418	2.2245147	5.649457	6.3255587	119.18163	149.284	145.91438	183.82065	104.875	132.875	127.77341	157.33577	0	13.566921	0	35.484978	80.151016	72.142067	0	12.949531	27.133842	49.051899	2.1986532	3.8083701	0.28940561	0.12455545	3.0693126	3.1180155	2.5533705	2.6794379	1.0295597	1.6518432	0.43906951	0.74670166	0.17743479	0.36872867	0.020964067	0.1253714	0	0.040583614	0	0.007031963	367.375	402.75	208.5	235.125	151.375	166	132.5	137	113.875	116	98.25	97.125	57.875	68	22.375	40	6.5	0.5	0.5	6.5192022	6.5192022	6.5	0.5	0.5	0.5	0.5	1	1	-1.9749132	-2.130549	-1.949054	-2.1158719	-1.9296148	-2.086416	-4.4403486	-6.4716015	-4.4254093	-6.3655396	-4.3248544	-6.1932883	1.1331062	1.1638968	169.5	115.25	200	127.75	93.375	99.375	32.25	43.375	11.5	21.5	1.25	9.5	0	3	0	0.625	0.0867052	0.20557229	0.010377359	0.077554747	0.33929408	0.99976277	0.32038036	0.91752177	0.30413321	0.9850108	0.35941282	1.1728066	0.47265422	1.2709842	0.52830249	1.2141224	0.44361633	0.62740135	0.69890308	0.53619069	0.2438675	0.48903179	0.5475356	1.0544099	0.9750604	1.7602912	1.3431569	2.3844273	1.8991296	2.8466473	2.5391667	4.1100221	0	5.5357985	0	5.4688854	1.2089783	1.2454638	240.49232	276.60376	290.75	344.5	605.5	790.75	328.875	490.75	121.5	237.75	39.375	86.875	13.125	34.125	1.375	10.625	0	3	0	0.625	436	675.5	128.875	363	28.125	138.375	7.125	43.5	1.625	12.625	0.125	1.125	0	0	110.112	136.15399	62	117	7	11	36	46
Hydroquinone	4-aminobenzamide	No	OP	Oc1ccc(O)cc1	O=C(N)c1ccc(N)cc1	2.2655861	4.4805217	-34394.949	-40146.586	-132538.2	-179483.05	-65.657272	-10.32704	-8.7336998	-8.7868795	8.7336998	8.7868795	0.23301999	-0.032740001	16.164759	20.656343	274.88693	312.63528	274.88693	312.63528	1	1	1	1	0	0	0	0	2	1	6	6	14	18	2	2	4	3	8	10	6	6	20.283419	29.407166	1.4488156	1.6337314	6	7	0	0	0	6	8	0	0	2	2	1	0	0	0	2.2646422	2.3101141	-2.1692731	-2.2409937	-0.75684702	-0.65709436	0.79791343	0.6985597	2.1309874	2.2014573	-1.9700137	-2.4608822	-0.70276606	-0.56988186	0.79322523	0.73287308	2.3751178	2.3064835	-1.8550557	-1.8985142	-0.59695941	-0.48230898	0.9400999	0.85955071	2.4445145	2.5343852	6.5592418	8.3836555	0	1	0	0.1	6	6	14	18	0	1	8	10	1	2	0	1	0	0.1	8	11	0	0	5.9831276	7.5604777	4.2038283	5.3723497	3.309401	3.809401	3.9831276	4.5604777	3.7876937	4.6983771	2.2685809	2.8528416	1.8213673	2.0713673	2.6329932	2.9663265	0	0	0	0	1.0499356	1.0217936	0.75463432	0.7406894	5	6	0.53364009	-5.0843997	5.5413613	3.3151786	-14.992929	-25.536432	-11.889457	-20.521086	8.16E-15	7.51E-14	0	0	3.66E+11	7.04E+09	-2.503916	-1.4797304	3.66E+11	7.04E+09	-13.231646	-16.780739	3.250742	4.7982702	4.6241078	6.7852702	3.6309934	7.3232369	3.1034725	5.0153461	-0.76621825	-0.81820464	-0.46372244	-0.42756274	0.18543673	0.1055593	1.8931462	2.0364206	-0.76267397	-1.3704008	-0.311885	-0.30048057	0.15752824	0.17859694	2.110517	2.1343236	-0.43245378	-0.42876142	-0.25147852	-0.22719409	0.28108415	0.23269668	2.1841278	2.3429961	0	0	1.7703366	2.9153798	4.9581981	8.605938	1.4276696	1.2316905	0.85245848	0.29679665	0.85214829	0.29679665	-0.91941267	-1.0096807	0	0	3.4274228	4.5291176	3.0372181	3.9534633	-0.003532042	0	9.4504375	14	14	14	1.0237448	1	0.002109406	0	6.125	8.1000004	2.52	3.4082839	1.8	2.2857144	4.3645353	4.929759	1.6948504	1.9419332	1.1498824	1.232622	0.9246543	0.95732629	2	3	2	4	0	0	1.29	0.177	-0.66097999	-1.35788	2.2433197	2.9372461	-34511.742	-40234.129	-132479.31	-178776.42	-73.92952	-14.45479	-8.5236101	-9.0775003	8.5236101	9.0775003	0.12799001	-0.19419999	3.030412	3.8689115	1	0.21303344	0.17424335	0.78696656	0.82575667	6	6	1	1	0	1	0	0	0.8377021	1.1186724	-0.8377021	-1.1186724	0.25941595	0.22303516	0.42954472	0.32704726	0	8.9080906	33.978584	17.061544	0	17.238026	0	17.238026	20.648346	12.949531	0	0	0	0	49.019615	49.019615	0	0	0	0	0	0	0	0	13.566921	15.535081	13.302238	0.69640094	0.73326886	0.54164976	0.50835174	0.13034795	0.17998688	0.30359903	0.26673114	0.45835027	0.49164829	0.17325108	0.086744271	82.998199	109.4653	64.554695	75.888779	15.535081	26.86916	36.183426	39.818691	54.626926	73.395218	20.648346	12.949531	0.40000001	0.5	0.66666669	1	2.2192328	4.1594172	-32066.877	-36224.359	-129397.34	-173775.84	-65.979332	-17.015091	-8.7619305	-8.8759699	8.7619305	8.8759699	0.17335001	-0.28913999	427.53601	770.76691	91.079468	134.30101	336.45654	636.46588	427.53601	770.76691	149.84116	235.88615	277.69485	534.88074	0	0	119.18163	149.284	119.18163	149.284	3	3	0	0	1.9704664	2.3792841	1	1	1	0.80000001	1.0978	0.36770001	50.770454	65.794373	0	5.2587838	0	0	0	0	0	27.047791	0	0	0	0	70.572739	70.572739	0	0	10.486856	2.7567475	2.97716	3.9372301	0	23.862217	50.770454	0	0	0	10.486856	3.185575	0	35.653934	70.572739	103.46992	0	5.2587838	0	0	1.8412997	2.3901646	1.3539026	1.3323669	0	0	40.459999	69.110001	0.8112781	0.72192812	4	4.321928	1.9905418	2.3442218	5.649457	6.3056221	119.18163	149.284	145.91438	183.82065	104.875	133.25	127.77341	157.70715	0	13.566921	0	35.484978	80.151016	72.142067	0	12.949531	27.133842	49.051899	2.1986532	3.2090032	0.28940561	0.14659829	3.0693126	3.1553359	2.5533705	2.8464582	1.0295597	1.7411575	0.43906951	0.72103351	0.17743479	0.32198253	0.020964067	0.10467169	0	0.037697069	0	0.011020286	367.375	401.625	208.5	235.625	151.375	167.375	132.5	135.25	113.875	111	98.25	89.875	57.875	68.5	22.375	42.25	6.5	0.5	0.5	0.5	6.5192022	0.70710677	0.5	0.5	0.5	0.5	1	0.70710677	-1.9749132	-2.1138227	-1.949054	-2.0892086	-1.9296148	-2.088433	-4.4403486	-6.6319566	-4.4254093	-6.5329041	-4.3248544	-6.4730902	1.1331062	1.168901	169.5	126.25	200	151.375	93.375	103.875	32.25	37.25	11.5	16.625	1.25	8	0	2.75	0	0.875	0.0867052	0.17176998	0.010377359	0.071164511	0.33929408	0.61077356	0.32038036	0.60461211	0.30413321	0.65250081	0.35941282	0.68821162	0.47265422	0.66166556	0.52830249	0.66872382	0.44361633	0.54130256	0.69890308	0.57792807	0.2438675	0.089084595	0.5475356	0.31494364	0.9750604	0.89099669	1.3431569	1.6247994	1.8991296	2.5816176	2.5391667	4.516726	0	5.7285838	0	5.6036353	1.2089783	1.2357669	240.49232	275.84085	290.75	340.875	605.5	805.625	328.875	518.75	121.5	238.125	39.375	79.625	13.125	28.75	1.375	9.625	0	2.75	0	0.875	436	679.375	128.875	367.375	28.125	134.25	7.125	42.375	1.625	12.125	0.125	1.625	0	0	110.112	136.15399	62	120	7	11	36	46
Hydroquinone	2-methoxybenzamide	Yes	OP	Oc1ccc(O)cc1	O=C(N)c1c(OC)cccc1	2.2655861	2.995384	-34394.949	-46021.211	-132538.2	-220117.41	-65.657272	-52.575859	-8.7336998	-9.8292398	8.7336998	9.8292398	0.23301999	-0.22973999	16.164759	22.785137	274.88693	331.2854	274.88693	331.2854	1	1	1	1	0	0	0	0	2	2	6	6	14	20	2	1	4	3	8	11	6	7	20.283419	31.909237	1.4488156	1.5954618	6	8	0	0	0	6	9	0	0	1	2	2	0	0	0	2.2646422	2.4881821	-2.1692731	-2.2654669	-0.75684702	-0.60670066	0.79791343	0.59648627	2.1309874	2.243989	-1.9700137	-2.4597352	-0.70276606	-0.52045107	0.79322523	0.70086473	2.3751178	2.3465519	-1.8550557	-1.9759095	-0.59695941	-0.42278418	0.9400999	0.77380407	2.4445145	2.5452759	6.5592418	12.052863	0	2	0	0.18181819	6	6	14	20	0	1	8	11	1	2	0	2	0	0.18181819	8	13	0	0	5.9831276	8.2675848	4.2038283	6.203248	3.309401	4.809401	3.9831276	5.5604777	3.7876937	5.2532187	2.2685809	3.1825221	1.8213673	2.0773504	2.6329932	2.9831634	0	0	0	0	1.0499356	1.0205232	0.75463432	0.7401346	5	5	0.53364009	9.1858606	5.5413613	3.6539509	-14.992929	-17.504257	-11.889457	-12.714058	8.16E-15	7.42E-05	0	0	3.66E+11	2.90E+11	-2.503916	-5.1534839	3.66E+11	2.90E+11	-13.231646	-10.024281	3.250742	4.1390438	4.6241078	9.4207306	3.6309934	14.10685	3.1034725	4.7901993	-0.76621825	-0.81727076	-0.46372244	-0.41602466	0.18543673	0.041961316	1.8931462	2.090493	-0.76267397	-1.3703688	-0.311885	-0.30818439	0.15752824	0.14831755	2.110517	2.1930437	-0.43245378	-0.48356402	-0.25147852	-0.20568039	0.28108415	0.16514039	2.1841278	2.3768101	0	0.11476196	1.7703366	2.8410974	4.9581981	7.4527621	1.4276696	2.8699589	0.85245848	0.96922112	0.85214829	0.96922112	-0.91941267	-1.462338	0	0	3.4274228	4.470387	3.0372181	4.2481294	-0.003532042	0	9.4504375	14	14	14	1.0237448	1	0.002109406	0	6.125	9.090909	2.52	4.1326532	1.8	2.2145329	4.3645353	6.1692924	1.6948504	2.6813617	1.1498824	1.3794875	0.9246543	1.5038276	2	3	2	2	0	0	1.29	0.80299997	-0.66097999	-1.68738	2.2433197	3.8320785	-34511.742	-46155.191	-132479.31	-217576.3	-73.92952	-52.745579	-8.5236101	-9.2454205	8.5236101	9.2454205	0.12799001	-0.1874	3.030412	4.2549458	0	0.21303344	0.4524762	0.78696656	0.65973771	6	6	1	1	0	2	0	0	0.8377021	1.178712	-0.8377021	-1.178712	0.25941595	0.2137899	0.42954472	0.31032941	0	24.997658	33.978584	40.524761	0	0	0	17.238026	20.648346	0	0	12.949531	0	0	49.019615	24.509808	0	24.509808	0	0	0	0	0	0	13.566921	15.535081	9.1548758	0.69640094	0.78697503	0.54164976	0.42843127	0.13034795	0.1356919	0.30359903	0.21302497	0.45835027	0.57156873	0.17325108	0.077333078	82.998199	131.78006	64.554695	71.741409	15.535081	22.721796	36.183426	35.671326	54.626926	95.709976	20.648346	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	2.2192328	3.1997139	-32066.877	-42331.336	-129397.34	-213919.22	-65.979332	-46.415001	-8.7619305	-9.5819902	8.7619305	9.5819902	0.17335001	-0.27965	427.53601	748.55542	91.079468	320.70947	336.45654	467.61383	427.53601	708.78748	149.84116	284.96066	277.69485	415.4754	0	48.119312	119.18163	167.45139	119.18163	167.45139	3	3	0	0	1.9704664	2.2252886	1	1	1	0.81818181	1.0978	0.79409999	50.770454	43.897076	0	5.2587838	0	0	0	0	0	27.047791	0	35.383869	0	0	70.572739	70.572739	0	0	10.486856	5.2434282	2.97716	4.1511898	0	23.862217	50.770454	10.999887	0	0	10.486856	8.4290028	0	32.897186	70.572739	70.572739	0	5.2587838	0	35.383869	1.8412997	2.0149269	1.3539026	1.5749452	0	0.68258744	40.459999	52.32	0.8112781	0.68403846	4	4.4594316	1.9905418	2.2482128	5.649457	6.6247077	119.18163	167.45139	145.91438	204.23987	104.875	148.125	127.77341	175.71942	0	16.070677	0	17.742489	80.151016	109.55946	0	12.949531	27.133842	33.813168	2.1986532	4.0601296	0.28940561	0.15315774	3.0693126	2.8882437	2.5533705	2.047636	1.0295597	1.1467565	0.43906951	0.61992443	0.17743479	0.33780265	0.020964067	0.17412442	0	0.06564714	0	0.014935332	367.375	429.625	208.5	243.625	151.375	187.125	132.5	170.625	113.875	153.375	98.25	119.25	57.875	54.875	22.375	21.125	6.5	6.9462218	0.5	0.5	6.5192022	6.9641943	0.5	0.5	0.5	5.6789083	1	5.8736701	-1.9749132	-2.1979072	-1.949054	-2.1844244	-1.9296148	-2.1637459	-4.4403486	-6.5606351	-4.4254093	-6.5491452	-4.3248544	-6.4149785	1.1331062	1.1639451	169.5	158.875	200	169.75	93.375	120.625	32.25	58.25	11.5	28	1.25	14.625	0	5.625	0	1.25	0.0867052	0.18704075	0.010377359	0.090842493	0.33929408	1.1345094	0.32038036	1.0050646	0.30413321	1.1391844	0.35941282	1.3472755	0.47265422	1.5076864	0.52830249	1.6306984	0.44361633	0.93731308	0.69890308	0.82503015	0.2438675	0.69701868	0.5475356	1.8703523	0.9750604	2.5844564	1.3431569	2.8060052	1.8991296	2.9317362	2.5391667	3.2543135	0	3.5785017	0	3.3773339	1.2089783	1.290599	240.49232	297.052	290.75	383.375	605.5	716	328.875	387.75	121.5	194.875	39.375	81.125	13.125	35	1.375	15.5	0	5.625	0	1.25	436	557.125	128.875	218	28.125	74.25	7.125	22.875	1.625	7	0.125	0.875	0	0	110.112	151.16499	62	150	7	14	36	50
Hydroquinone	3-methoxybenzamide	No	OP	Oc1ccc(O)cc1	O=C(N)c1cc(OC)ccc1	2.2655861	2.4372683	-34394.949	-46021.992	-132538.2	-214664.83	-65.657272	-53.3853	-8.7336998	-9.2864799	8.7336998	9.2864799	0.23301999	-0.23553	16.164759	22.785137	274.88693	336.28265	274.88693	336.28265	1	1	1	1	0	0	0	0	2	2	6	6	14	20	2	1	4	3	8	11	6	7	20.283419	31.909237	1.4488156	1.5954618	6	8	0	0	0	6	9	0	0	1	2	2	0	0	0	2.2646422	2.3716021	-2.1692731	-2.2609313	-0.75684702	-0.6138984	0.79791343	0.58952153	2.1309874	2.2287364	-1.9700137	-2.4584732	-0.70276606	-0.53748995	0.79322523	0.68307871	2.3751178	2.3453846	-1.8550557	-1.9707453	-0.59695941	-0.42037818	0.9400999	0.77024698	2.4445145	2.5346987	6.5592418	12.052863	0	2	0	0.18181819	6	6	14	20	0	1	8	11	1	2	0	2	0	0.18181819	8	13	0	0	5.9831276	8.2675848	4.2038283	6.203248	3.309401	4.809401	3.9831276	5.5604777	3.7876937	5.236382	2.2685809	3.1765389	1.8213673	2.0713673	2.6329932	2.9663265	0	0	0	0	1.0499356	1.0222485	0.75463432	0.7401346	5	6	0.53364009	6.3951464	5.5413613	3.5340168	-14.992929	-19.41781	-11.889457	-7.9871197	8.16E-15	9.01E-05	0	0	3.66E+11	4.57E+10	-2.503916	-5.2762184	3.66E+11	4.57E+10	-13.231646	-12.224558	3.250742	4.1874585	4.6241078	10.522232	3.6309934	6.6607008	3.1034725	11.43069	-0.76621825	-0.81699502	-0.46372244	-0.43150508	0.18543673	0.04745524	1.8931462	2.0783234	-0.76267397	-1.3703276	-0.311885	-0.34432814	0.15752824	0.14298879	2.110517	2.1860728	-0.43245378	-0.48338237	-0.25147852	-0.20834	0.28108415	0.16043587	2.1841278	2.3665345	0	0.014320168	1.7703366	2.9072011	4.9581981	7.5155182	1.4276696	2.940567	0.85245848	0.92007327	0.85214829	0.92007327	-0.91941267	-1.4282674	0	0	3.4274228	4.4551148	3.0372181	4.2460785	-0.003532042	0	9.4504375	14	14	14	1.0237448	1	0.002109406	0	6.125	9.090909	2.52	4.1326532	1.8	2.5	4.3645353	6.1692924	1.6948504	2.6813617	1.1498824	1.557312	0.9246543	1.5038276	2	3	2	2	0	0	1.29	0.84200001	-0.66097999	-1.68738	2.2433197	2.4007616	-34511.742	-46150.121	-132479.31	-213193.36	-73.92952	-47.803028	-8.5236101	-9.1571102	8.5236101	9.1571102	0.12799001	-0.40705001	3.030412	4.2512074	0	0.21303344	0.29971701	0.78696656	0.70388353	6	6	1	1	0	2	0	0	0.8377021	1.1404934	-0.8377021	-1.1404934	0.25941595	0.21883751	0.42954472	0.3207891	0	27.206198	33.978584	38.316223	0	0	0	17.238026	20.648346	12.949531	0	0	0	0	49.019615	36.764713	0	12.254904	0	0	0	0	0	0	13.566921	15.535081	9.1548758	0.69640094	0.78697503	0.54164976	0.42843127	0.13034795	0.1356919	0.30359903	0.21302497	0.45835027	0.57156873	0.17325108	0.077333078	82.998199	131.78006	64.554695	71.741409	15.535081	22.721796	36.183426	35.671326	54.626926	95.709976	20.648346	12.949531	0.40000001	0.5	0.66666669	1	2.2192328	2.4602141	-32066.877	-42333.41	-129397.34	-209065.2	-65.979332	-52.27676	-8.7619305	-9.3828201	8.7619305	9.3828201	0.17335001	-0.35644999	427.53601	902.12683	91.079468	269.89685	336.45654	633.85114	427.53601	900.50568	149.84116	277.06885	277.69485	623.40216	0	1.6558236	119.18163	167.45139	119.18163	167.45139	3	3	0	0	1.9704664	2.442914	1	1	1	0.18181819	1.0978	0.79409999	50.770454	43.897076	0	5.2587838	0	0	0	0	0	27.047791	0	35.383869	0	0	70.572739	70.572739	0	0	10.486856	5.2434282	2.97716	4.1511898	0	23.862217	50.770454	10.999887	0	0	10.486856	8.4290028	0	32.897186	70.572739	70.572739	0	5.2587838	0	35.383869	1.8412997	2.3334084	1.3539026	1.5964022	0	0.27923176	40.459999	52.32	0.8112781	0.68403846	4	4.4594316	1.9905418	2.4086046	5.649457	6.6027679	119.18163	167.45139	145.91438	204.23987	104.875	147.875	127.77341	170.41339	0	16.070677	0	17.742489	80.151016	109.55946	0	12.949531	27.133842	33.813168	2.1986532	5.0051484	0.28940561	0.19775978	3.0693126	2.941407	2.5533705	2.2728724	1.0295597	1.3862908	0.43906951	0.56084126	0.17743479	0.23217136	0.020964067	0.092002586	0	0.033553623	0	0.005790888	367.375	439	208.5	256.125	151.375	193.125	132.5	163	113.875	131.375	98.25	98.25	57.875	57.875	22.375	33	6.5	6.5	0.5	6.5192022	6.5192022	0.5	0.5	0.5	0.5	0.5	1	0.70710677	-1.9749132	-2.1421161	-1.949054	-2.1287825	-1.9296148	-2.1233294	-4.4403486	-6.4073396	-4.4254093	-6.3706994	-4.3248544	-6.1575761	1.1331062	1.1720406	169.5	153.5	200	192.25	93.375	135.25	32.25	47.125	11.5	17.75	1.25	7.125	0	2.875	0	0.625	0.0867052	0.1223301	0.010377359	0.048312884	0.33929408	0.6557731	0.32038036	0.57908589	0.30413321	0.65317345	0.35941282	0.77698535	0.47265422	0.94503182	0.52830249	0.96026289	0.44361633	0.76151299	0.69890308	0.48754361	0.2438675	0.68025154	0.5475356	1.3320113	0.9750604	2.0154154	1.3431569	2.9007404	1.8991296	4.3531113	2.5391667	5.1898084	0	5.6365938	0	5.6027002	1.2089783	1.2812666	240.49232	298.92297	290.75	383	605.5	743.25	328.875	430.375	121.5	202.875	39.375	67	13.125	23.625	1.375	7.875	0	2.875	0	0.625	436	589.75	128.875	238.125	28.125	67.625	7.125	19.875	1.625	5.875	0.125	0.75	0	0	110.112	151.16499	62	156	7	13	36	50
Hydroquinone	4-methoxybenzamide	Yes	OP	Oc1ccc(O)cc1	O=C(N)c1ccc(OC)cc1	2.2655861	2.7908022	-34394.949	-46022.719	-132538.2	-212638.92	-65.657272	-54.113819	-8.7336998	-9.3162498	8.7336998	9.3162498	0.23301999	-0.16508999	16.164759	22.785137	274.88693	335.47723	274.88693	335.47723	1	1	1	1	0	0	0	0	2	2	6	6	14	20	2	1	4	3	8	11	6	7	20.283419	31.909237	1.4488156	1.5954618	6	8	0	0	0	6	9	0	0	1	2	2	0	0	0	2.2646422	2.2813592	-2.1692731	-2.259567	-0.75684702	-0.60869431	0.79791343	0.61790943	2.1309874	2.2241788	-1.9700137	-2.4582722	-0.70276606	-0.52005011	0.79322523	0.67466301	2.3751178	2.3450496	-1.8550557	-1.9693396	-0.59695941	-0.4403376	0.9400999	0.78541851	2.4445145	2.5315619	6.5592418	12.052863	0	2	0	0.18181819	6	6	14	20	0	1	8	11	1	2	0	2	0	0.18181819	8	13	0	0	5.9831276	8.2675848	4.2038283	6.203248	3.309401	4.809401	3.9831276	5.5604777	3.7876937	5.236382	2.2685809	3.1765389	1.8213673	2.0713673	2.6329932	2.9663265	0	0	0	0	1.0499356	1.0443177	0.75463432	0.7401346	5	7	0.53364009	11.421377	5.5413613	3.6022806	-14.992929	-15.469931	-11.889457	-4.0764575	8.16E-15	3.76E-14	0	0	3.66E+11	3.32E+09	-2.503916	-5.5599508	3.66E+11	3.32E+09	-13.231646	-11.852871	3.250742	4.2032394	4.6241078	10.610707	3.6309934	7.6923141	3.1034725	11.393473	-0.76621825	-0.81698471	-0.46372244	-0.42801765	0.18543673	0.055204235	1.8931462	2.0724409	-0.76267397	-1.3703341	-0.311885	-0.3240791	0.15752824	0.14551947	2.110517	2.1824493	-0.43245378	-0.48338148	-0.25147852	-0.20907372	0.28108415	0.16667524	2.1841278	2.3612549	0	0.010801971	1.7703366	2.8965302	4.9581981	7.5536389	1.4276696	3.0559096	0.85245848	0.91999841	0.85214829	0.91999841	-0.91941267	-1.4228939	0	0	3.4274228	4.4672742	3.0372181	4.2477112	-0.003532042	0	9.4504375	14	14	14	1.0237448	1	0.002109406	0	6.125	9.090909	2.52	4.1326532	1.8	2.5	4.3645353	6.1692924	1.6948504	2.6813617	1.1498824	1.557312	0.9246543	1.5038276	2	3	2	2	0	0	1.29	0.80500001	-0.66097999	-1.68738	2.2433197	2.9642148	-34511.742	-46151.426	-132479.31	-211369.16	-73.92952	-49.903641	-8.5236101	-9.2033005	8.5236101	9.2033005	0.12799001	-0.37575999	3.030412	4.2512074	0	0.21303344	0.14604449	0.78696656	0.85708708	6	6	1	1	0	2	0	0	0.8377021	1.1375433	-0.8377021	-1.1375433	0.25941595	0.21933587	0.42954472	0.32162181	0	27.206198	33.978584	38.316223	0	0	0	17.238026	20.648346	12.949531	0	0	0	0	49.019615	49.019615	0	0	0	0	0	0	0	0	13.566921	15.535081	9.1548758	0.69640094	0.78697503	0.54164976	0.42843127	0.13034795	0.1356919	0.30359903	0.21302497	0.45835027	0.57156873	0.17325108	0.077333078	82.998199	131.78006	64.554695	71.741409	15.535081	22.721796	36.183426	35.671326	54.626926	95.709976	20.648346	12.949531	0.40000001	0.42857143	0.66666669	0.75	2.2192328	2.9696717	-32066.877	-42333.941	-129397.34	-207259.55	-65.979332	-52.806019	-8.7619305	-9.3819904	8.7619305	9.3819904	0.17335001	-0.28814	427.53601	1021.5976	91.079468	148.96545	336.45654	874.22925	427.53601	1020.0005	149.84116	240.87384	277.69485	779.1087	0	1.6150984	119.18163	167.45139	119.18163	167.45139	3	4	0	0	1.9704664	2.5996466	1	1	1	0.81818181	1.0978	0.79409999	50.770454	43.897076	0	5.2587838	0	0	0	0	0	27.047791	0	35.383869	0	0	70.572739	70.572739	0	0	10.486856	5.2434282	2.97716	4.1511898	0	23.862217	50.770454	10.999887	0	0	10.486856	8.4290028	0	32.897186	70.572739	70.572739	0	5.2587838	0	35.383869	1.8412997	2.6823459	1.3539026	1.248961	0	0.27878299	40.459999	52.32	0.8112781	0.68403846	4	4.4594316	1.9905418	2.5410447	5.649457	6.5738969	119.18163	167.45139	145.91438	204.23987	104.875	144.75	127.77341	171.24382	0	16.070677	0	17.742489	80.151016	109.55946	0	12.949531	27.133842	33.813168	2.1986532	5.7777185	0.28940561	0.19744363	3.0693126	2.9825158	2.5533705	2.3541722	1.0295597	1.4364007	0.43906951	0.55877298	0.17743479	0.23032868	0.020964067	0.086978264	0	0.033950612	0	0.004726995	367.375	443.375	208.5	259.25	151.375	192.75	132.5	160.75	113.875	135.75	98.25	101.875	57.875	65.5	22.375	39.625	6.5	0.5	0.5	0.5	6.5192022	0.70710677	0.5	0.5	0.5	0.5	1	0.70710677	-1.9749132	-2.1104138	-1.949054	-2.1099284	-1.9296148	-2.0933106	-4.4403486	-6.4074283	-4.4254093	-6.3240848	-4.3248544	-6.3221684	1.1331062	1.1757103	169.5	168.875	200	204.875	93.375	141	32.25	45.5	11.5	17.125	1.25	7.875	0	2.5	0	0.5	0.0867052	0.11997406	0.010377359	0.052099533	0.33929408	0.69625354	0.32038036	0.69731128	0.30413321	0.99574584	0.35941282	1.2582181	0.47265422	1.4440287	0.52830249	0.87712914	0.44361633	0.088403128	0.69890308	0.41167235	0.2438675	0.82210129	0.5475356	1.6333593	0.9750604	2.3517029	1.3431569	3.4187515	1.8991296	4.7999978	2.5391667	5.8536463	0	6.1035085	0	6.0469999	1.2089783	1.2733648	240.49232	298.0293	290.75	379.5	605.5	765.625	328.875	449.875	121.5	206.625	39.375	65.5	13.125	23.125	1.375	8.375	0	2.5	0	0.5	436	596.75	128.875	245	28.125	65.625	7.125	20	1.625	6	0.125	0.5	0	0	110.112	151.16499	62	162	7	13	36	50
Hydroquinone	2-methylbenzamide	No	OP	Oc1ccc(O)cc1	O=C(N)c1c(C)cccc1	2.2655861	3.3556333	-34394.949	-38641.793	-132538.2	-181376.33	-65.657272	-22.184971	-8.7336998	-9.5841103	8.7336998	9.5841103	0.23301999	-0.076520003	16.164759	21.983137	274.88693	316.92264	274.88693	316.92264	1	1	1	1	0	0	0	0	2	1	6	6	14	19	2	1	4	2	8	10	6	7	20.283419	28.181297	1.4488156	1.4832262	6	8	0	0	0	6	9	0	0	1	2	1	0	0	0	2.2646422	2.4522195	-2.1692731	-2.2949464	-0.75684702	-0.52643955	0.79791343	0.58827847	2.1309874	2.2725887	-1.9700137	-2.4642794	-0.70276606	-0.42567736	0.79322523	0.6819995	2.3751178	2.3768928	-1.8550557	-2.0001154	-0.59695941	-0.3971394	0.9400999	0.72206765	2.4445145	2.5794847	6.5592418	10.136863	0	1	0	0.1	6	6	14	19	0	1	8	10	1	2	0	1	0	0.1	8	12	0	0	5.9831276	7.5604777	4.2038283	5.7949996	3.309401	4.809401	3.9831276	5.5604777	3.7876937	4.7152143	2.2685809	3.0701497	1.8213673	2.5773504	2.6329932	3.5605135	0	0	0	0	1.0499356	0.98571372	0.75463432	0.6982491	5	5	0.53364009	9.7442207	5.5413613	2.2760367	-14.992929	-11.468521	-11.889457	-3.2829742	8.16E-15	0.000135167	0	0	3.66E+11	2.68E+11	-2.503916	-2.0331864	3.66E+11	2.68E+11	-13.231646	-11.72131	3.250742	4.0835924	4.6241078	6.7316403	3.6309934	6.6674309	3.1034725	8.1855469	-0.76621825	-0.81704086	-0.46372244	-0.34146017	0.18543673	0.060865533	1.8931462	2.103482	-0.76267397	-1.3703308	-0.311885	-0.22331063	0.15752824	0.1405925	2.110517	2.1954825	-0.43245378	-0.4791854	-0.25147852	-0.18358403	0.28108415	0.16048983	2.1841278	2.3959639	0	0.041193821	1.7703366	1.9822016	4.9581981	6.4323268	1.4276696	1.8845091	0.85245848	1.4805064	0.85214829	1.4805064	-0.91941267	-1.6933185	0	0	3.4274228	4.2678919	3.0372181	4.040843	-0.003532042	0	9.4504375	14	14	14	1.0237448	1	0.002109406	0	6.125	8.1000004	2.52	3.4082839	1.8	1.9911112	4.3645353	5.2554688	1.6948504	2.0894046	1.1498824	1.1643749	0.9246543	1.09808	2	2	2	2	0	0	1.29	1.145	-0.66097999	-2.11092	2.2433197	3.5351949	-34511.742	-38732.316	-132479.31	-180127.56	-73.92952	-20.58934	-8.5236101	-9.59478	8.5236101	9.59478	0.12799001	-0.18227001	3.030412	4.0626645	0	0.21303344	0.35455284	0.78696656	0.68002295	6	6	1	1	0	1	0	0	0.8377021	0.94060105	-0.8377021	-0.94060105	0.25941595	0.26552799	0.42954472	0.38895503	0	15.004698	33.978584	17.061544	0	0	0	17.238026	20.648346	12.949531	0	0	0	0	49.019615	33.211121	0	36.764713	0	0	0	0	0	0	13.566921	15.535081	6.6511192	0.69640094	0.78243309	0.54164976	0.59163827	0.13034795	0.13262282	0.30359903	0.21756692	0.45835027	0.40836176	0.17325108	0.084944107	82.998199	119.2801	64.554695	90.193871	15.535081	20.21804	36.183426	33.167572	54.626926	62.253799	20.648346	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	2.2192328	3.375421	-32066.877	-35571.645	-129397.34	-176212.33	-65.979332	-22.473249	-8.7619305	-9.6924801	8.7619305	9.6924801	0.17335001	-0.080159999	427.53601	640.38373	91.079468	223.19135	336.45654	428.07513	427.53601	629.50098	149.84116	270.05072	277.69485	357.47525	0	12.857742	119.18163	152.44768	119.18163	152.44768	3	3	0	0	1.9704664	2.1766391	1	1	1	0.1	1.0978	1.09392	50.770454	32.897186	0	5.2587838	0	0	0	0	0	30.233366	0	0	0	0	70.572739	70.572739	0	0	10.486856	33.326015	2.97716	3.9696901	0	23.862217	50.770454	0	0	0	10.486856	6.37115	0	32.897186	70.572739	70.572739	0	5.2587838	0	33.326015	1.8412997	1.934359	1.3539026	1.6966461	0	0.39260253	40.459999	43.09	0.8112781	0.72192812	4	4.321928	1.9905418	2.1508632	5.649457	6.3392239	119.18163	152.44768	145.91438	193.57848	104.875	137.125	127.77341	161.5265	0	13.566921	0	17.742489	80.151016	97.059509	0	12.949531	27.133842	31.30941	2.1986532	5.5076456	0.28940561	0.24896024	3.0693126	2.9334712	2.5533705	2.1369221	1.0295597	1.086759	0.43906951	0.48707041	0.17743479	0.22500554	0.020964067	0.093774132	0	0.036886763	0	0.007750335	367.375	443.75	208.5	248.5	151.375	188.625	132.5	166.875	113.875	143.125	98.25	116.875	57.875	61.25	22.375	27.125	6.5	0.5	0.5	0.5	6.5192022	0.70710677	0.5	0.70710677	0.5	0.5	1	0.5	-1.9749132	-2.1767681	-1.949054	-2.1647606	-1.9296148	-2.1616585	-4.4403486	-6.4895892	-4.4254093	-6.4377151	-4.3248544	-6.4141817	1.1331062	1.1453627	169.5	130.75	200	146.5	93.375	86.625	32.25	33.875	11.5	14.375	1.25	6.375	0	2.75	0	0.5	0.0867052	0.11398277	0.010377359	0.046441946	0.33929408	1.0956171	0.32038036	0.9639799	0.30413321	1.0772038	0.35941282	1.3586004	0.47265422	1.5964013	0.52830249	1.5651569	0.44361633	0.63523316	0.69890308	0.51671469	0.2438675	0.77928686	0.5475356	2.1253989	0.9750604	3.1520483	1.3431569	3.8580523	1.8991296	4.4489665	2.5391667	5.0633683	0	5.224546	0	5.0328765	1.2089783	1.2822367	240.49232	279.39459	290.75	358.25	605.5	679.625	328.875	359.25	121.5	157.5	39.375	56	13.125	21.5	1.375	7.75	0	2.75	0	0.5	436	548.875	128.875	212.75	28.125	70.875	7.125	22.125	1.625	7.125	0.125	1.375	0	0	110.112	135.166	62	114	7	12	36	46
Hydroquinone	3-methylbenzamide	Yes	OP	Oc1ccc(O)cc1	O=C(N)c1cc(C)ccc1	2.2655861	3.3975573	-34394.949	-38642.844	-132538.2	-178162.97	-65.657272	-23.237789	-8.7336998	-9.6496096	8.7336998	9.6496096	0.23301999	-0.17439	16.164759	21.983137	274.88693	320.50458	274.88693	320.50458	1	1	1	1	0	0	0	0	2	1	6	6	14	19	2	1	4	2	8	10	6	7	20.283419	28.181297	1.4488156	1.4832262	6	8	0	0	0	6	9	0	0	1	2	1	0	0	0	2.2646422	2.3725212	-2.1692731	-2.2890062	-0.75684702	-0.57894164	0.79791343	0.6277042	2.1309874	2.2538128	-1.9700137	-2.459646	-0.70276606	-0.47437739	0.79322523	0.69100052	2.3751178	2.3759024	-1.8550557	-1.992982	-0.59695941	-0.43203786	0.9400999	0.77357233	2.4445145	2.564034	6.5592418	10.136863	0	1	0	0.1	6	6	14	19	0	1	8	10	1	2	0	1	0	0.1	8	12	0	0	5.9831276	7.5604777	4.2038283	5.7949996	3.309401	4.809401	3.9831276	5.5604777	3.7876937	4.6983771	2.2685809	3.0641665	1.8213673	2.5713673	2.6329932	3.5436769	0	0	0	0	1.0499356	0.96289223	0.75463432	0.6982491	5	5	0.53364009	1.9848717	5.5413613	2.1835983	-14.992929	-15.04337	-11.889457	-9.5909004	8.16E-15	6.37E-15	0	0	3.66E+11	6.33E+11	-2.503916	-3.3202224	3.66E+11	6.33E+11	-13.231646	-12.476346	3.250742	3.9855051	4.6241078	5.2123423	3.6309934	5.4066691	3.1034725	5.4524698	-0.76621825	-0.81707257	-0.46372244	-0.36714935	0.18543673	0.069303557	1.8931462	2.090143	-0.76267397	-1.3703432	-0.311885	-0.24521233	0.15752824	0.1510638	2.110517	2.1883729	-0.43245378	-0.47907156	-0.25147852	-0.20004645	0.28108415	0.17579947	2.1841278	2.3837216	0	0.015019448	1.7703366	1.9816669	4.9581981	6.4235063	1.4276696	1.8736858	0.85245848	1.4830941	0.85214829	1.4830941	-0.91941267	-1.6928421	0	0	3.4274228	4.2678924	3.0372181	4.040843	-0.003532042	0	9.4504375	14	14	14	1.0237448	1	0.002109406	0	6.125	8.1000004	2.52	3.4082839	1.8	2.2857144	4.3645353	5.2554688	1.6948504	2.0894046	1.1498824	1.336655	0.9246543	1.09808	2	2	2	2	0	0	1.29	1.184	-0.66097999	-2.11092	2.2433197	3.4425669	-34511.742	-38729.516	-132479.31	-177262.45	-73.92952	-17.79425	-8.5236101	-9.6228704	8.5236101	9.6228704	0.12799001	-0.39816001	3.030412	4.0589261	0	0.21303344	0.26342458	0.78696656	0.74091768	6	6	1	1	0	1	0	0	0.8377021	0.93862975	-0.8377021	-0.93862975	0.25941595	0.26582408	0.42954472	0.38977951	0	15.004698	33.978584	17.061544	0	0	0	17.238026	20.648346	12.949531	0	0	0	0	49.019615	45.466026	0	24.509808	0	0	0	0	0	0	13.566921	15.535081	6.6511192	0.69640094	0.78243309	0.54164976	0.59163827	0.13034795	0.13262282	0.30359903	0.21756692	0.45835027	0.40836176	0.17325108	0.084944107	82.998199	119.2801	64.554695	90.193871	15.535081	20.21804	36.183426	33.167572	54.626926	62.253799	20.648346	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	2.2192328	3.3851993	-32066.877	-35572.828	-129397.34	-173424.64	-65.979332	-23.6556	-8.7619305	-9.6903696	8.7619305	9.6903696	0.17335001	-0.31608999	427.53601	729.42969	91.079468	191.73344	336.45654	539.27649	427.53601	727.84949	149.84116	213.15866	277.69485	514.69073	0	1.5803201	119.18163	152.44768	119.18163	152.44768	3	3	0	0	1.9704664	2.3230469	1	1	1	0.1	1.0978	1.09392	50.770454	32.897186	0	5.2587838	0	0	0	0	0	30.233366	0	0	0	0	70.572739	70.572739	0	0	10.486856	33.326015	2.97716	3.9696901	0	23.862217	50.770454	0	0	0	10.486856	6.37115	0	32.897186	70.572739	70.572739	0	5.2587838	0	33.326015	1.8412997	2.343612	1.3539026	1.432463	0	0.28721869	40.459999	43.09	0.8112781	0.72192812	4	4.321928	1.9905418	2.2245147	5.649457	6.3255587	119.18163	152.44768	145.91438	193.57848	104.875	140.375	127.77341	162.81767	0	13.566921	0	17.742489	80.151016	97.059509	0	12.949531	27.133842	31.30941	2.1986532	5.8931985	0.28940561	0.22512236	3.0693126	2.9285431	2.5533705	2.0772357	1.0295597	1.1664014	0.43906951	0.48307699	0.17743479	0.22631633	0.020964067	0.091122448	0	0.037723511	0	0.002318737	367.375	439.625	208.5	255.25	151.375	194	132.5	170.875	113.875	147	98.25	104	57.875	58.375	22.375	31.875	6.5	6.5	0.5	0.5	6.5192022	6.5192022	0.5	0.5	0.5	0.5	1	1	-1.9749132	-2.0950401	-1.949054	-2.0781298	-1.9296148	-2.0758641	-4.4403486	-6.4584117	-4.4254093	-6.4049492	-4.3248544	-5.9722304	1.1331062	1.1572834	169.5	135.125	200	145.375	93.375	101.75	32.25	38.5	11.5	16.25	1.25	7.25	0	3	0	0.25	0.0867052	0.11340206	0.010377359	0.045354791	0.33929408	1.1332322	0.32038036	1.0308877	0.30413321	1.256081	0.35941282	1.5414611	0.47265422	1.802081	0.52830249	1.5866282	0.44361633	0.74815756	0.69890308	0.46073383	0.2438675	0.91160041	0.5475356	2.3083344	0.9750604	3.3034763	1.3431569	4.1188235	1.8991296	4.6437812	2.5391667	5.2100401	0	5.532908	0	5.4720721	1.2089783	1.2791324	240.49232	286.81549	290.75	366.875	605.5	691.75	328.875	368.375	121.5	167.5	39.375	57.375	13.125	22	1.375	7.75	0	3	0	0.25	436	556.625	128.875	223	28.125	65.75	7.125	18.875	1.625	5.75	0.125	0.5	0	0	110.112	135.166	62	117	7	11	36	46
Hydroquinone	4-methylbenzamide	Yes	OP	Oc1ccc(O)cc1	O=C(N)c1ccc(C)cc1	2.2655861	3.805017	-34394.949	-38643.016	-132538.2	-177404.09	-65.657272	-23.245331	-8.7336998	-9.65347	8.7336998	9.65347	0.23301999	-0.21768001	16.164759	21.983137	274.88693	321.11249	274.88693	321.11249	1	1	1	1	0	0	0	0	2	1	6	6	14	19	2	1	4	2	8	10	6	7	20.283419	28.181297	1.4488156	1.4832262	6	8	0	0	0	6	9	0	0	1	2	1	0	0	0	2.2646422	2.3101141	-2.1692731	-2.2873402	-0.75684702	-0.64700824	0.79791343	0.69764048	2.1309874	2.2483799	-1.9700137	-2.4589057	-0.70276606	-0.53807992	0.79322523	0.69487619	2.3751178	2.3756328	-1.8550557	-1.9910978	-0.59695941	-0.47558349	0.9400999	0.85431087	2.4445145	2.5595021	6.5592418	10.136863	0	1	0	0.1	6	6	14	19	0	1	8	10	1	2	0	1	0	0.1	8	12	0	0	5.9831276	7.5604777	4.2038283	5.7949996	3.309401	4.809401	3.9831276	5.5604777	3.7876937	4.6983771	2.2685809	3.0641665	1.8213673	2.5713673	2.6329932	3.5436769	0	0	0	0	1.0499356	0.96289223	0.75463432	0.6982491	5	6	0.53364009	1.7620943	5.5413613	2.2089384	-14.992929	-15.279956	-11.889457	-9.8216419	8.16E-15	4.26E-14	0	0	3.66E+11	3.92E+09	-2.503916	-1.7270333	3.66E+11	3.92E+09	-13.231646	-12.511865	3.250742	3.9617312	4.6241078	5.1879759	3.6309934	5.4130669	3.1034725	5.4583135	-0.76621825	-0.8170014	-0.46372244	-0.38691753	0.18543673	0.080421023	1.8931462	2.0835216	-0.76267397	-1.3703294	-0.311885	-0.26386139	0.15752824	0.16445385	2.110517	2.1845284	-0.43245378	-0.47882202	-0.25147852	-0.21605732	0.28108415	0.19305076	2.1841278	2.3775785	0	0.013499177	1.7703366	1.9816463	4.9581981	6.4246197	1.4276696	1.8747274	0.85245848	1.4827996	0.85214829	1.4827996	-0.91941267	-1.6924021	0	0	3.4274228	4.2678924	3.0372181	4.040843	-0.003532042	0	9.4504375	14	14	14	1.0237448	1	0.002109406	0	6.125	8.1000004	2.52	3.4082839	1.8	2.2857144	4.3645353	5.2554688	1.6948504	2.0894046	1.1498824	1.336655	0.9246543	1.09808	2	2	2	2	0	0	1.29	1.147	-0.66097999	-2.11092	2.2433197	3.4966872	-34511.742	-38729.77	-132479.31	-176482.55	-73.92952	-18.04668	-8.5236101	-9.6500702	8.5236101	9.6500702	0.12799001	-0.46908	3.030412	4.0589261	0	0.21303344	0.17617375	0.78696656	0.82792163	6	6	1	1	0	1	0	0	0.8377021	0.93841612	-0.8377021	-0.93841612	0.25941595	0.26587591	0.42954472	0.38986835	0	15.004698	33.978584	17.061544	0	0	0	17.238026	20.648346	12.949531	0	0	0	0	49.019615	43.257484	0	26.718348	0	0	0	0	0	0	13.566921	15.535081	6.6511192	0.69640094	0.78243309	0.54164976	0.59163827	0.13034795	0.13262282	0.30359903	0.21756692	0.45835027	0.40836176	0.17325108	0.084944107	82.998199	119.2801	64.554695	90.193871	15.535081	20.21804	36.183426	33.167572	54.626926	62.253799	20.648346	12.949531	0.40000001	0.5	0.66666669	1	2.2192328	3.7616386	-32066.877	-35572.949	-129397.34	-172734.45	-65.979332	-23.77895	-8.7619305	-9.6449203	8.7619305	9.6449203	0.17335001	-0.34959999	427.53601	773.29382	91.079468	135.95567	336.45654	638.9184	427.53601	771.71356	149.84116	253.41277	277.69485	518.30072	0	1.5803201	119.18163	152.44768	119.18163	152.44768	3	3	0	0	1.9704664	2.3918753	1	1	1	0.1	1.0978	1.09392	50.770454	32.897186	0	5.2587838	0	0	0	0	0	30.233366	0	0	0	0	70.572739	70.572739	0	0	10.486856	33.326015	2.97716	3.9696901	0	23.862217	50.770454	0	0	0	10.486856	6.37115	0	32.897186	70.572739	70.572739	0	5.2587838	0	33.326015	1.8412997	2.4720409	1.3539026	1.3010706	0	0.28721645	40.459999	43.09	0.8112781	0.72192812	4	4.321928	1.9905418	2.3442218	5.649457	6.3056221	119.18163	152.44768	145.91438	193.57848	104.875	140.375	127.77341	162.1768	0	13.566921	0	17.742489	80.151016	97.059509	0	12.949531	27.133842	31.30941	2.1986532	6.2479401	0.28940561	0.23329835	3.0693126	2.9396281	2.5533705	2.1289504	1.0295597	1.164983	0.43906951	0.48218927	0.17743479	0.22758242	0.020964067	0.094376348	0	0.038869463	0	0.003747573	367.375	446.5	208.5	259.75	151.375	195.75	132.5	173.25	113.875	152.875	98.25	114.625	57.875	67.75	22.375	36	6.5	2.0615528	0.5	0.5	6.5192022	1.5811388	0.5	0.5	0.5	0.5	1	0.70710677	-1.9749132	-2.0697124	-1.949054	-2.0691376	-1.9296148	-2.0578001	-4.4403486	-6.3207417	-4.4254093	-6.2385993	-4.3248544	-5.9944386	1.1331062	1.162964	169.5	143.25	200	150.625	93.375	99.875	32.25	36.75	11.5	16.125	1.25	8	0	3.25	0	0.25	0.0867052	0.11302682	0.010377359	0.05050505	0.33929408	1.1418591	0.32038036	1.1099908	0.30413321	1.4421363	0.35941282	1.7202605	0.47265422	1.9524918	0.52830249	1.4032946	0.44361633	0.52573556	0.69890308	0.54823792	0.2438675	0.93121225	0.5475356	2.3865438	0.9750604	3.502857	1.3431569	4.3332839	1.8991296	4.8114443	2.5391667	5.4735327	0	5.5899043	0	5.3257923	1.2089783	1.26926	240.49232	286.58432	290.75	363.75	605.5	701.375	328.875	377.625	121.5	166.125	39.375	56.375	13.125	22.125	1.375	8.75	0	3.25	0	0.25	436	558.125	128.875	227	28.125	66.25	7.125	19.625	1.625	6	0.125	0.75	0	0	110.112	135.166	62	120	7	11	36	46
2-pyrrolidinone	2-nitrobenzoic acid	Yes	OP	O=C1NCCC1	O=[N+]([O-])c1c(C(=O)O)cccc1	3.8248222	6.3540125	-26206.326	-56506.293	-96502.063	-253935.31	-44.429642	-56.293678	-9.9327898	-10.89665	9.9327898	10.89665	1.52703	-1.31308	13.609551	19.961966	241.62013	315.18402	241.62013	315.18402	1	1	1	1	0	0	0	0	1	2	0	6	13	17	1	2	2	4	6	12	3	7	20.454231	30.225744	1.5734024	1.7779849	4	7	0	0	0	7	5	0	1	1	1	4	0	0	0	2.2356269	2.5854459	-2.4219031	-2.1301708	-0.5039835	-0.58933073	0.41262397	0.65857124	2.6072671	2.2703171	-2.524698	-2.1223109	-0.48087785	-0.50704771	0.36757794	0.7210108	2.5895712	2.3255181	-2.1946924	-1.8805166	-0.3041096	-0.43030608	0.55134887	0.7895571	2.8609173	2.5042048	9.2704487	7.6800351	0	2	0	0.16666667	0	6	13	17	1	2	6	12	2	1	0	2	0	0.16666667	12	9	0	0	4.4057775	9.1378279	3.5295687	5.9285731	2.6213202	3.809401	2.6986706	4.5604777	2.8938468	5.6258979	2.161231	3.0938363	1.3535534	2.0773504	1.4082483	2.9831634	0	0	0	0	0.9712525	1.2310865	0.73887861	0.89415747	3	5	11.419573	20.702192	7.8887615	7.2294078	-18.1514	-14.847375	-18.343103	-1.4736782	0.000475249	0.000189208	0	0	8.97E+11	1.69E+12	-1.6925874	-4.4527168	8.97E+11	1.69E+12	-10.616255	-14.593345	2.4075651	3.2006845	4.6026363	18.743385	19.465874	11.745589	-0.19170381	13.373696	-0.84743094	-0.72897232	-0.41714808	-0.46389544	0.053093534	0.12072768	2.0343549	2.0788631	-1.1654902	-0.85474324	-0.34246147	-0.31031492	0.016158475	0.18724751	2.0078773	2.1476982	-0.52240324	-0.49113667	-0.21967815	-0.21994182	0.14959785	0.23353656	2.2625525	2.3203974	0.24504514	0.030673778	2.0011773	5.0317793	4.6474586	5.4978933	2.5469499	2.5286608	-0.27458835	1.2734691	-0.27458835	1.5423065	-0.22737682	-2.0915129	0	0	1.0135922	5.4038501	2.2958357	4.1094437	0	-0.99922603	14	3.8890491	14	14	1	1.0063382	0	4.2709265	4.1666665	10.083333	1.6326531	4.296875	0.97959185	2.4930749	3.1522384	6.7430162	1.1519974	2.7548637	0.64338934	1.5457405	0.60522842	1.5480075	2	5	1	1	0	0	-0.405	1.516	0.00436	-2.14451	3.3725078	5.8332024	-26311.287	-56673.402	-96559.266	-252318.98	-51.712818	-48.662449	-10.28507	-10.63893	10.28507	10.63893	1.31565	-1.2446899	2.3251252	3.9593544	1	0.34937301	0.50363976	0.70911866	0.56691289	5	6	1	1	0	2	0	0	0.65623641	1.2613411	-0.65623641	-1.2613411	0.33680174	0.23611037	0.5423854	0.25950474	47.485954	12.254904	0	21.089579	0	2.2085397	8.6190128	0	12.949531	10.324173	0	21.408051	0	0	8.701313	12.254904	0	24.509808	0	0	0	0	0	13.566921	47.497971	0.13689101	7.7675405	0.70857805	0.4539279	0.24497285	0.57766032	0.14983456	0.34689355	0.29142195	0.54607213	0.75502712	0.42233968	0.14158741	0.19917855	64.806282	72.317734	22.405125	92.03022	13.703812	55.265511	26.653343	86.997734	69.054497	67.285248	12.949531	31.732224	0.33333334	0.40000001	0.5	0.66666669	3.6123884	6.0714993	-23947.609	-51663.715	-93333.883	-246172.5	-48.73769	-68.8899	-9.4938097	-10.9046	9.4938097	10.9046	1.1921999	-1.28169	209.33469	852.42932	71.057747	414.6886	144.22516	466.78662	203.38647	823.38336	90.910721	384.44003	108.9137	436.20477	9.5102673	31.784515	91.459625	159.31546	91.459625	159.31546	2	3	0	1	1.568341	2.2584734	1	1	0	0	-0.1036	1.293	18.01075	0	5.2587838	14.83108	23.862217	0	18.439579	76.320236	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	0	2.7567475	2.22437	4.0055699	23.862217	30.947832	0	0	18.01075	76.320236	0	3.185575	0	2.7567475	37.736813	70.572739	23.698362	7.7454643	0	0	1.2497499	1.9347379	1.2176223	1.6330873	0.61865163	0.33884865	29.1	83.120003	0.91829586	0.65002245	3.5849626	4.5849624	1.4294733	2.2819316	4.7962174	6.8899331	91.459625	159.31546	115.18266	186.90221	87.625	135.75	108.77003	162.56578	13.566921	0	5.6825762	0	51.916496	76.170105	12.949531	48.639549	19.249496	27.133842	4.6173053	4.733634	0.20615879	0.14361867	3.0937526	2.9683447	1.9276944	2.4274874	1.0172039	1.6398383	0.58424115	0.84196991	0.3019253	0.32915705	0.12104802	0.073528334	0.023477187	0.003252617	0	0	275.875	418.5	152.875	226.25	127	163.375	119.375	132.375	109.375	111.625	85.375	85.75	29	47.625	11.5	24.125	6.5383482	7.0887237	6.5192022	6.8738637	0.5	0.70710677	0.5	0.5	0.5	0.70710677	0.70710677	0.5	-1.8467046	-2.2728889	-1.8396996	-2.2499936	-1.8360082	-2.2314031	-5.8002653	-5.4909844	-5.6671758	-5.2129159	-5.5642829	-4.9392242	1.115465	1.1661441	160.375	191.625	161.875	283	94.875	231.875	43	91.5	20.125	28.25	8.25	7	1.5	0.25	0	0	0.17814961	0.17750573	0.069109946	0.052880075	1.3469571	1.4815019	1.2558124	1.5059248	1.5146338	1.6592076	1.686355	2.1005094	1.8090171	2.3891401	1.5906721	2.4459577	0.30876905	1.637305	0.66413158	0.90588033	0.99113613	0.45692596	2.4341803	1.4336166	3.0692322	2.0111544	3.1519494	2.5311062	3.1186779	3.0805688	3.4092491	4.1225567	3.9006975	4.9418616	0	0	1.1625339	1.2744392	212.14436	291.3046	246.625	371.25	525.25	769.375	268.375	482.625	129.875	260	53.625	95.375	22.625	29	8.25	7	1.5	0.25	0	0	364.875	577.75	106.5	199.625	35	28.125	10.625	3.875	2.5	0.75	0	0	0	0	85.105995	167.12	26	188	2	16	26	56
2-pyrrolidinone	3-nitrobenzoic acid	Yes	OP	O=C1NCCC1	O=[N+]([O-])c1cc(C(=O)O)ccc1	3.8248222	3.3179007	-26206.326	-56512.535	-96502.063	-246337.03	-44.429642	-62.5326	-9.9327898	-10.97054	9.9327898	10.97054	1.52703	-1.46244	13.609551	19.961966	241.62013	319.88965	241.62013	319.88965	1	1	1	1	0	0	0	0	1	2	0	6	13	17	1	2	2	4	6	12	3	7	20.454231	30.225744	1.5734024	1.7779849	4	7	0	0	0	7	5	0	1	1	1	4	0	0	0	2.2356269	2.4419808	-2.4219031	-2.1325345	-0.5039835	-0.60297489	0.41262397	0.66774911	2.6072671	2.246711	-2.524698	-2.1157587	-0.48087785	-0.52026588	0.36757794	0.73094034	2.5895712	2.3240469	-2.1946924	-1.8773893	-0.3041096	-0.44095275	0.55134887	0.80073094	2.8609173	2.4975996	9.2704487	7.6800351	0	2	0	0.16666667	0	6	13	17	1	2	6	12	2	1	0	2	0	0.16666667	12	9	0	0	4.4057775	9.1378279	3.5295687	5.9285731	2.6213202	3.809401	2.6986706	4.5604777	2.8938468	5.6090608	2.161231	3.0878534	1.3535534	2.0713673	1.4082483	2.9663265	0	0	0	0	0.9712525	1.2276951	0.73887861	0.89415747	3	6	11.419573	30.820707	7.8887615	7.124001	-18.1514	2.9053838	-18.343103	12.996028	0.000475249	-1.11E-14	0	0	8.97E+11	5.45E+11	-1.6925874	-3.4078498	8.97E+11	5.45E+11	-10.616255	-12.262068	2.4075651	3.0656977	4.6026363	13.737476	19.465874	7.6349802	-0.19170381	10.090644	-0.84743094	-0.71262687	-0.41714808	-0.46935239	0.053093534	0.14153688	2.0343549	2.0649443	-1.1654902	-0.85437024	-0.34246147	-0.35036027	0.016158475	0.19577299	2.0078773	2.1428103	-0.52240324	-0.49121353	-0.21967815	-0.22698547	0.14959785	0.23925696	2.2625525	2.3130014	0.24504514	0	2.0011773	5.1219287	4.6474586	5.8744531	2.5469499	2.9842839	-0.27458835	1.1375784	-0.27458835	1.4041466	-0.22737682	-2.000941	0	0	1.0135922	5.3978744	2.2958357	4.1086416	0	-0.99786597	14	4.3301258	14	14	1	1.0153724	0	3.6662633	4.1666665	10.083333	1.6326531	4.296875	0.97959185	2.7777777	3.1522384	6.7430162	1.1519974	2.7548637	0.64338934	1.7222602	0.60522842	1.5480075	2	5	1	1	0	0	-0.405	1.5549999	0.00436	-2.14451	3.3725078	4.4463406	-26311.287	-56674.18	-96559.266	-244828.23	-51.712818	-49.441441	-10.28507	-10.68432	10.28507	10.68432	1.31565	-1.50894	2.3251252	3.955616	1	0.34937301	0.24543263	0.70911866	0.75456738	5	6	1	1	0	2	0	0	0.65623641	1.2066463	-0.65623641	-1.2066463	0.33680174	0.2415372	0.5423854	0.27140298	47.485954	24.509808	0	23.298119	0	0	8.6190128	0	12.949531	10.324173	0	21.408051	0	0	8.701313	12.254904	0	12.254904	0	0	0	0	0	13.566921	47.497971	0.13689101	7.7675405	0.70857805	0.4539279	0.24497285	0.50073808	0.14983456	0.34689355	0.29142195	0.54607213	0.75502712	0.49926195	0.14158741	0.19917855	64.806282	72.317734	22.405125	79.775314	13.703812	55.265511	26.653343	86.997734	69.054497	79.540146	12.949531	31.732224	0.33333334	0.5	0.5	1	3.6123884	3.3706806	-23947.609	-51668.234	-93333.883	-239102.72	-48.73769	-73.060822	-9.4938097	-10.94373	9.4938097	10.94373	1.1921999	-1.4852	209.33469	1093.5754	71.057747	268.39908	144.22516	825.17633	203.38647	1093.5754	90.910721	271.76022	108.9137	821.81525	9.5102673	0	91.459625	159.31546	91.459625	159.31546	2	3	0	1	1.568341	2.5580566	1	1	0	0.75	-0.1036	1.293	18.01075	0	5.2587838	14.83108	23.862217	0	18.439579	76.320236	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	0	2.7567475	2.22437	4.0055699	23.862217	30.947832	0	0	18.01075	76.320236	0	3.185575	0	2.7567475	37.736813	70.572739	23.698362	7.7454643	0	0	1.2497499	2.1152375	1.2176223	1.5793339	0.61865163	0	29.1	83.120003	0.91829586	0.65002245	3.5849626	4.5849624	1.4294733	2.4735358	4.7962174	6.8644905	91.459625	159.31546	115.18266	186.90221	87.625	136.125	108.77003	163.06297	13.566921	0	5.6825762	0	51.916496	76.170105	12.949531	48.639549	19.249496	27.133842	4.6173053	3.2753377	0.20615879	0.15226351	3.0937526	3.0238528	1.9276944	2.639766	1.0172039	1.9439275	0.58424115	0.7341072	0.3019253	0.31604984	0.12104802	0.10906146	0.023477187	0.020932784	0	0	275.875	460.25	152.875	262.625	127	185	119.375	146.25	109.375	118.5	85.375	93.625	29	66.875	11.5	44.75	6.5383482	0.5	6.5192022	0.70710677	0.5	0.5	0.5	0.5	0.5	1	0.70710677	0.5	-1.8467046	-2.3460646	-1.8396996	-2.3408315	-1.8360082	-2.3273988	-5.8002653	-5.8162389	-5.6671758	-5.7057824	-5.5642829	-5.6180167	1.115465	1.1805353	160.375	219	161.875	314.375	94.875	246.375	43	82.875	20.125	28.75	8.25	10	1.5	1.875	0	0	0.17814961	0.15945946	0.069109946	0.068376072	1.3469571	0.70992792	1.2558124	0.65453178	1.5146338	0.68254882	1.686355	0.78135705	1.8090171	0.88077247	1.5906721	0.78107303	0.30876905	0.51429343	0.66413158	0.61047041	0.99113613	0.27809304	2.4341803	0.56661576	3.0692322	0.93701535	3.1519494	1.9095407	3.1186779	2.6019382	3.4092491	3.4157531	3.9006975	3.7768512	0	0	1.1625339	1.2615823	212.14436	296.15588	246.625	373.625	525.25	822.75	268.375	529.125	129.875	276.5	53.625	86.75	22.625	29.5	8.25	10	1.5	1.875	0	0	364.875	603.75	106.5	214.75	35	30.125	10.625	3.875	2.5	0.75	0	0	0	0	85.105995	167.12	26	197	2	15	26	56
2-pyrrolidinone	4-nitrobenzoic acid	Yes	OP	O=C1NCCC1	O=[N+]([O-])c1ccc(C(=O)O)cc1	3.8248222	3.4239056	-26206.326	-56511.996	-96502.063	-244269.45	-44.429642	-61.994289	-9.9327898	-10.89753	9.9327898	10.89753	1.52703	-1.73095	13.609551	19.961966	241.62013	321.18588	241.62013	321.18588	1	1	1	1	0	0	0	0	1	2	0	6	13	17	1	2	2	4	6	12	3	7	20.454231	30.225744	1.5734024	1.7779849	4	7	0	0	0	7	5	0	1	1	1	4	0	0	0	2.2356269	2.3313606	-2.4219031	-2.1332881	-0.5039835	-0.61680239	0.41262397	0.68517178	2.6072671	2.2399044	-2.524698	-2.1139612	-0.48087785	-0.52472401	0.36757794	0.75765908	2.5895712	2.3236077	-2.1946924	-1.8764277	-0.3041096	-0.4641057	0.55134887	0.82216877	2.8609173	2.4956498	9.2704487	7.6800351	0	2	0	0.16666667	0	6	13	17	1	2	6	12	2	1	0	2	0	0.16666667	12	9	0	0	4.4057775	9.1378279	3.5295687	5.9285731	2.6213202	3.809401	2.6986706	4.5604777	2.8938468	5.6090608	2.161231	3.0878534	1.3535534	2.0713673	1.4082483	2.9663265	0	0	0	0	0.9712525	1.2154181	0.73887861	0.89415747	3	7	11.419573	36.625065	7.8887615	7.1043973	-18.1514	9.0390482	-18.343103	19.180468	0.000475249	-2.77E-14	0	0	8.97E+11	1.97E+12	-1.6925874	-4.0104113	8.97E+11	1.97E+12	-10.616255	-12.274323	2.4075651	3.1228781	4.6026363	13.744118	19.465874	7.2173209	-0.19170381	10.14142	-0.84743094	-0.69639415	-0.41714808	-0.46420157	0.053093534	0.13456658	2.0343549	2.0592437	-1.1654902	-0.85413015	-0.34246147	-0.32735738	0.016158475	0.19468829	2.0078773	2.1402073	-0.52240324	-0.49112451	-0.21967815	-0.23003867	0.14959785	0.24034032	2.2625525	2.3093266	0.24504514	0	2.0011773	5.1395617	4.6474586	5.9470911	2.5469499	3.0759397	-0.27458835	1.1095557	-0.27458835	1.3800148	-0.22737682	-1.9843236	0	0	1.0135922	5.401701	2.2958357	4.1091552	0	-0.99738365	14	4.4188299	14	14	1	1.0183356	0	3.5447857	4.1666665	10.083333	1.6326531	4.296875	0.97959185	2.7777777	3.1522384	6.7430162	1.1519974	2.7548637	0.64338934	1.7222602	0.60522842	1.5480075	2	5	1	1	0	0	-0.405	1.518	0.00436	-2.14451	3.3725078	3.910464	-26311.287	-56675.496	-96559.266	-242876.14	-51.712818	-50.748821	-10.28507	-10.61972	10.28507	10.61972	1.31565	-1.43768	2.3251252	3.955616	1	0.34937301	0.13843702	0.70911866	0.86156297	5	6	1	1	0	2	0	0	0.65623641	1.1885309	-0.65623641	-1.1885309	0.33680174	0.24504295	0.5423854	0.27554139	47.485954	26.718348	0	21.089579	0	0	8.6190128	0	12.949531	10.324173	0	21.408051	0	0	8.701313	24.509808	0	0	0	0	0	0	0	13.566921	47.497971	0.13689101	7.7675405	0.70857805	0.4539279	0.24497285	0.50073808	0.14983456	0.34689355	0.29142195	0.54607213	0.75502712	0.49926195	0.14158741	0.19917855	64.806282	72.317734	22.405125	79.775314	13.703812	55.265511	26.653343	86.997734	69.054497	79.540146	12.949531	31.732224	0.33333334	0.42857143	0.5	0.75	3.6123884	3.7504435	-23947.609	-51667.707	-93333.883	-236947.09	-48.73769	-72.882149	-9.4938097	-10.89008	9.4938097	10.89008	1.1921999	-1.69427	209.33469	1226.1533	71.057747	169.74501	144.22516	1056.4083	203.38647	1226.1533	90.910721	351.8157	108.9137	874.33759	9.5102673	0	91.459625	159.31546	91.459625	159.31546	2	4	0	0	1.568341	2.708683	1	1	0	0	-0.1036	1.293	18.01075	0	5.2587838	14.83108	23.862217	0	18.439579	76.320236	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	0	2.7567475	2.22437	4.0055699	23.862217	30.947832	0	0	18.01075	76.320236	0	3.185575	0	2.7567475	37.736813	70.572739	23.698362	7.7454643	0	0	1.2497499	2.3501408	1.2176223	1.33769	0.61865163	0	29.1	83.120003	0.91829586	0.65002245	3.5849626	4.5849624	1.4294733	2.6133058	4.7962174	6.8320513	91.459625	159.31546	115.18266	186.90221	87.625	137.5	108.77003	162.22215	13.566921	0	5.6825762	0	51.916496	76.170105	12.949531	48.639549	19.249496	27.133842	4.6173053	2.8021433	0.20615879	0.17614825	3.0937526	3.0802639	1.9276944	2.7987235	1.0172039	2.2440007	0.58424115	0.69288176	0.3019253	0.25789443	0.12104802	0.047577064	0.023477187	0.005552572	0	0	275.875	448.5	152.875	259.125	127	182.75	119.375	138	109.375	103.375	85.375	81.375	29	62.375	11.5	46.625	6.5383482	0.5	6.5192022	0.5	0.5	1	0.5	1	0.5	1.118034	0.70710677	0.5	-1.8467046	-2.3162749	-1.8396996	-2.3135495	-1.8360082	-2.3052547	-5.8002653	-5.3163619	-5.6671758	-5.2465367	-5.5642829	-5.1376472	1.115465	1.1819232	160.375	232.875	161.875	346.875	94.875	270.875	43	72.125	20.125	22.5	8.25	3.375	1.5	0.625	0	0	0.17814961	0.12859097	0.069109946	0.025362318	1.3469571	0.52892375	1.2558124	0.50073993	1.5146338	0.42470616	1.686355	0.30174422	1.8090171	0.28244919	1.5906721	0.24912761	0.30876905	0.41721895	0.66413158	0.64258498	0.99113613	0.1815457	2.4341803	0.15522556	3.0692322	0.24244481	3.1519494	1.3889649	3.1186779	2.397295	3.4092491	4.231811	3.9006975	6.3769078	0	0	1.1625339	1.2547381	212.14436	293.98566	246.625	368.875	525.25	843.625	268.375	569.875	129.875	295.5	53.625	76	22.625	23.5	8.25	3.5	1.5	0.625	0	0	364.875	610.75	106.5	223	35	24.625	10.625	3.875	2.5	1	0	0.125	0	0	85.105995	167.12	26	206	2	15	26	56
2-pyrrolidinone	2-hydroxybenzoic acid	Yes	OP	O=C1NCCC1	O=C(O)c1c(O)cccc1	3.8248222	2.2092648	-26206.326	-44749.195	-96502.063	-188477.86	-44.429642	-113.93039	-9.9327898	-9.4849396	9.9327898	9.4849396	1.52703	-0.57546002	13.609551	18.726757	241.62013	297.78552	241.62013	297.78552	1	1	1	1	0	0	0	0	1	3	0	6	13	16	1	3	2	6	6	10	3	6	20.454231	24.083853	1.5734024	1.5052408	4	7	0	0	0	7	6	0	1	0	1	3	0	0	0	2.2356269	2.4522195	-2.4219031	-2.1709793	-0.5039835	-0.62934113	0.41262397	0.68945879	2.6072671	2.1936312	-2.524698	-2.1012006	-0.48087785	-0.55085629	0.36757794	0.7430222	2.5895712	2.3323722	-2.1946924	-1.8643987	-0.3041096	-0.4516463	0.55134887	0.82462782	2.8609173	2.4917603	9.2704487	7.517242	0	1	0	0.1	0	6	13	16	1	1	6	10	2	1	0	1	0	0.1	12	9	0	0	4.4057775	7.5604777	3.5295687	5.1120768	2.6213202	3.809401	2.6986706	4.5604777	2.8938468	4.7152143	2.161231	2.728688	1.3535534	2.0773504	1.4082483	2.9831634	0	0	0	0	0.9712525	1.1161374	0.73887861	0.80527097	3	5	11.419573	9.8512259	7.8887615	5.6355033	-18.1514	-14.146286	-18.343103	-8.6827421	0.000475249	9.16E-07	0	0	8.97E+11	2.94E+10	-1.6925874	-2.8619123	8.97E+11	2.94E+10	-10.616255	-11.879991	2.4075651	3.4456532	4.6026363	17.286829	19.465874	9.4528112	-0.19170381	5.4635439	-0.84743094	-0.75821775	-0.41714808	-0.48944166	0.053093534	0.15040919	2.0343549	1.9886007	-1.1654902	-0.85426527	-0.34246147	-0.35058248	0.016158475	0.1821873	2.0078773	2.1185956	-0.52240324	-0.42783704	-0.21967815	-0.23844305	0.14959785	0.25775439	2.2625525	2.2727766	0.24504514	0.017509794	2.0011773	3.0430934	4.6474586	6.6146646	2.5469499	1.6588919	-0.27458835	0.64015943	-0.27458835	0.90837193	-0.22737682	-1.2585945	0	0	1.0135922	4.4170513	2.2958357	3.6347482	0	-1.0069259	14	4.9767804	14	14	1	1.1925596	0	2.792654	4.1666665	8.1000004	1.6326531	3.4082839	0.97959185	1.9911112	3.1522384	5.5951948	1.1519974	2.2441437	0.64338934	1.2599444	0.60522842	1.2556422	2	3	1	2	0	0	-0.405	1.273	0.00436	-0.99233001	3.3725078	1.5429585	-26311.287	-44891.316	-96559.266	-187387.88	-51.712818	-114.00329	-10.28507	-9.2571297	10.28507	9.2571297	1.31565	-0.34658	2.3251252	3.5745182	0	0.34937301	0.34659702	0.70911866	0.69053531	5	6	1	1	0	1	0	0	0.65623641	1.1435173	-0.65623641	-1.1435173	0.33680174	0.25686762	0.5423854	0.31399009	47.485954	0	0	27.728603	0	0	8.6190128	0	12.949531	20.648346	0	14.708499	0	0	8.701313	24.509808	0	24.509808	0	0	0	0	0	13.566921	13.566921	0.13689101	15.535081	0.70857805	0.54351544	0.24497285	0.55324155	0.14983456	0.20609452	0.29142195	0.45648456	0.75502712	0.44675845	0.14158741	0.25039005	64.806282	76.748222	22.405125	78.12162	13.703812	29.102001	26.653343	64.458847	69.054497	63.085449	12.949531	35.356846	0.33333334	0.40000001	0.5	0.66666669	3.6123884	2.0402913	-23947.609	-41581.129	-93333.883	-184630.39	-48.73769	-112.35474	-9.4938097	-9.3831501	9.4938097	9.3831501	1.1921999	-0.57612002	209.33469	630.51788	71.057747	214.55222	144.22516	427.45859	203.38647	619.02496	90.910721	249.78767	108.9137	367.12866	9.5102673	13.601581	91.459625	141.20706	91.459625	141.20706	2	3	0	0	1.568341	2.1365707	1	1	0	0.69999999	-0.1036	1.0904	18.01075	25.385227	5.2587838	7.7454643	23.862217	0	18.439579	25.385227	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	0	5.2434282	2.22437	3.5066099	23.862217	23.862217	0	25.385227	18.01075	25.385227	0	8.4290028	0	0	37.736813	70.572739	23.698362	7.7454643	0	0	1.2497499	1.9955703	1.2176223	1.4570894	0.61865163	0.264063	29.1	57.529999	0.91829586	0.72192812	3.5849626	4.321928	1.4294733	2.1508632	4.7962174	6.3392239	91.459625	141.20706	115.18266	171.52238	87.625	123.75	108.77003	146.84282	13.566921	0	5.6825762	0	51.916496	73.901039	12.949531	14.708499	19.249496	40.700764	4.6173053	4.1316624	0.20615879	0.12891091	3.0937526	3.0399685	1.9276944	2.3863378	1.0172039	1.3811328	0.58424115	0.76460892	0.3019253	0.37496516	0.12104802	0.10444269	0.023477187	0.003713427	0	0	275.875	369.625	152.875	202.75	127	151.75	119.375	131.625	109.375	114	85.375	93.375	29	50.625	11.5	21	6.5383482	0.5	6.5192022	0.5	0.5	0.70710677	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-1.8467046	-2.1349969	-1.8396996	-2.1030979	-1.8360082	-2.0548558	-5.8002653	-5.5056005	-5.6671758	-5.1245027	-5.5642829	-5.0873437	1.115465	1.1524351	160.375	216.375	161.875	266	94.875	181.875	43	79.125	20.125	29	8.25	7.75	1.5	0.375	0	0	0.17814961	0.19686985	0.069109946	0.05887939	1.3469571	1.4700758	1.2558124	1.4189216	1.5146338	1.5765135	1.686355	1.8721858	1.8090171	2.0826175	1.5906721	1.9935706	0.30876905	1.0258491	0.66413158	0.1923407	0.99113613	0.5624491	2.4341803	1.5517383	3.0692322	2.2290576	3.1519494	2.5174792	3.1186779	2.5570891	3.4092491	3.3663187	3.9006975	4.9499621	0	0	1.1625339	1.2391664	212.14436	265.80368	246.625	329.375	525.25	701.75	268.375	412.75	129.875	210.5	53.625	85.375	22.625	29.875	8.25	7.75	1.5	0.375	0	0	364.875	485.375	106.5	146.75	35	28.625	10.625	6.25	2.5	0.875	0	0	0	0	85.105995	138.12199	26	114	2	12	26	46
2-pyrrolidinone	3-hydroxybenzoic acid	Yes	OP	O=C1NCCC1	O=C(O)c1cc(O)ccc1	3.8248222	2.8390241	-26206.326	-44746.445	-96502.063	-185038.89	-44.429642	-111.17833	-9.9327898	-9.5076303	9.9327898	9.5076303	1.52703	-0.58082002	13.609551	18.726757	241.62013	299.6662	241.62013	299.6662	1	1	1	1	0	0	0	0	1	3	0	6	13	16	1	3	2	6	6	10	3	6	20.454231	24.083853	1.5734024	1.5052408	4	7	0	0	0	7	6	0	1	0	1	3	0	0	0	2.2356269	2.3725212	-2.4219031	-2.1706212	-0.5039835	-0.63017851	0.41262397	0.6902262	2.6072671	2.1850998	-2.524698	-2.1028779	-0.48087785	-0.55156702	0.36757794	0.75999343	2.5895712	2.3307672	-2.1946924	-1.8625317	-0.3041096	-0.46554083	0.55134887	0.82842892	2.8609173	2.4875474	9.2704487	7.517242	0	1	0	0.1	0	6	13	16	1	1	6	10	2	1	0	1	0	0.1	12	9	0	0	4.4057775	7.5604777	3.5295687	5.1120768	2.6213202	3.809401	2.6986706	4.5604777	2.8938468	4.6983771	2.161231	2.7227049	1.3535534	2.0713673	1.4082483	2.9663265	0	0	0	0	0.9712525	1.0994786	0.73887861	0.80527097	3	5	11.419573	2.8016026	7.8887615	5.4474435	-18.1514	-19.48101	-18.343103	-14.115073	0.000475249	5.48E-15	0	0	8.97E+11	9.16E+09	-1.6925874	-3.4495621	8.97E+11	9.16E+09	-10.616255	-14.33236	2.4075651	3.3937416	4.6026363	11.861645	19.465874	8.075491	-0.19170381	5.3659377	-0.84743094	-0.76410663	-0.41714808	-0.49608746	0.053093534	0.1732516	2.0343549	1.9832846	-1.1654902	-0.85417759	-0.34246147	-0.40398043	0.016158475	0.19417298	2.0078773	2.1149628	-0.52240324	-0.4296048	-0.21967815	-0.24104726	0.14959785	0.27034467	2.2625525	2.269201	0.24504514	0	2.0011773	3.1215293	4.6474586	6.6013584	2.5469499	1.8601425	-0.27458835	0.6070686	-0.27458835	0.87450016	-0.22737682	-1.2297851	0	0	1.0135922	4.4001555	2.2958357	3.6324797	0	-0.99912733	14	4.6395445	14	14	1	1.0527486	0	3.2449009	4.1666665	8.1000004	1.6326531	3.4082839	0.97959185	2.2857144	3.1522384	5.5951948	1.1519974	2.2441437	0.64338934	1.4463648	0.60522842	1.2556422	2	3	1	2	0	0	-0.405	1.312	0.00436	-0.99233001	3.3725078	2.723069	-26311.287	-44890.02	-96559.266	-184430.08	-51.712818	-112.70806	-10.28507	-9.2323599	10.28507	9.2323599	1.31565	-0.60861999	2.3251252	3.5707798	0	0.34937301	0.26277322	0.70911866	0.73722678	5	6	1	1	0	1	0	0	0.65623641	1.1050156	-0.65623641	-1.1050156	0.33680174	0.26363117	0.5423854	0.32561678	47.485954	2.2085397	0	25.520063	0	0	8.6190128	0	12.949531	20.648346	0	14.708499	0	0	8.701313	36.764713	0	12.254904	0	0	0	0	0	13.566921	13.566921	0.13689101	15.535081	0.70857805	0.54351544	0.24497285	0.55324155	0.14983456	0.20609452	0.29142195	0.45648456	0.75502712	0.44675845	0.14158741	0.25039005	64.806282	76.748222	22.405125	78.12162	13.703812	29.102001	26.653343	64.458847	69.054497	63.085449	12.949531	35.356846	0.33333334	0.40000001	0.5	0.66666669	3.6123884	2.7731206	-23947.609	-41579.406	-93333.883	-180683.84	-48.73769	-110.63077	-9.4938097	-9.5241804	9.4938097	9.5241804	1.1921999	-0.59915	209.33469	723.80609	71.057747	190.19685	144.22516	533.60925	203.38647	723.80609	90.910721	208.28195	108.9137	515.52417	9.5102673	0	91.459625	141.20706	91.459625	141.20706	2	3	0	0	1.568341	2.2891786	1	1	0	0	-0.1036	1.0904	18.01075	25.385227	5.2587838	7.7454643	23.862217	0	18.439579	25.385227	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	0	5.2434282	2.22437	3.5066099	23.862217	23.862217	0	25.385227	18.01075	25.385227	0	8.4290028	0	0	37.736813	70.572739	23.698362	7.7454643	0	0	1.2497499	2.1080084	1.2176223	1.4566977	0.61865163	0	29.1	57.529999	0.91829586	0.72192812	3.5849626	4.321928	1.4294733	2.2245147	4.7962174	6.3255587	91.459625	141.20706	115.18266	171.52238	87.625	125.625	108.77003	149.19888	13.566921	0	5.6825762	0	51.916496	73.901039	12.949531	14.708499	19.249496	40.700764	4.6173053	3.5663154	0.20615879	0.13785452	3.0937526	3.062412	1.9276944	2.5383334	1.0172039	1.494061	0.58424115	0.70181119	0.3019253	0.34213299	0.12104802	0.10855518	0.023477187	0.005017896	0	0	275.875	377.75	152.875	215	127	155	119.375	130.5	109.375	110.5	85.375	90.875	29	56.125	11.5	29.125	6.5383482	0.5	6.5192022	6.5	0.5	6.5192022	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-1.8467046	-2.0596762	-1.8396996	-2.0423212	-1.8360082	-2.0259612	-5.8002653	-5.46488	-5.6671758	-5.2530823	-5.5642829	-5.2429376	1.115465	1.1661102	160.375	213	161.875	269.25	94.875	182.5	43	68.875	20.125	28	8.25	7.875	1.5	0.5	0	0	0.17814961	0.1967742	0.069109946	0.062260535	1.3469571	1.049677	1.2558124	0.97983366	1.5146338	1.0842074	1.686355	1.2758275	1.8090171	1.4623747	1.5906721	1.4710184	0.30876905	0.8534463	0.66413158	0.56801653	0.99113613	0.44627661	2.4341803	1.108584	3.0692322	1.7599983	3.1519494	2.2664952	3.1186779	2.4883437	3.4092491	3.1609869	3.9006975	5.3158832	0	0	1.1625339	1.2267995	212.14436	269.90964	246.625	331.125	525.25	721.125	268.375	435.125	129.875	210.125	53.625	76.5	22.625	30.5	8.25	8.125	1.5	0.5	0	0	364.875	508.125	106.5	165.875	35	27.625	10.625	7.625	2.5	2.5	0	0.25	0	0	85.105995	138.12199	26	117	2	11	26	46
2-pyrrolidinone	4-hydroxybenzoic acid	Yes	OP	O=C1NCCC1	O=C(O)c1ccc(O)cc1	3.8248222	1.9462641	-26206.326	-44748.18	-96502.063	-184306.38	-44.429642	-112.91412	-9.9327898	-9.60781	9.9327898	9.60781	1.52703	-0.48146999	13.609551	18.726757	241.62013	301.81879	241.62013	301.81879	1	1	1	1	0	0	0	0	1	3	0	6	13	16	1	3	2	6	6	10	3	6	20.454231	24.083853	1.5734024	1.5052408	4	7	0	0	0	7	6	0	1	0	1	3	0	0	0	2.2356269	2.3101141	-2.4219031	-2.1704814	-0.5039835	-0.64125836	0.41262397	0.70453465	2.6072671	2.1825616	-2.524698	-2.103312	-0.48087785	-0.53807992	0.36757794	0.80591482	2.5895712	2.3302937	-2.1946924	-1.8619499	-0.3041096	-0.49986199	0.55134887	0.85431087	2.8609173	2.4863067	9.2704487	7.517242	0	1	0	0.1	0	6	13	16	1	1	6	10	2	1	0	1	0	0.1	12	9	0	0	4.4057775	7.5604777	3.5295687	5.1120768	2.6213202	3.809401	2.6986706	4.5604777	2.8938468	4.6983771	2.161231	2.7227049	1.3535534	2.0713673	1.4082483	2.9663265	0	0	0	0	0.9712525	1.0983857	0.73887861	0.80527097	3	6	11.419573	6.2560349	7.8887615	5.5695858	-18.1514	-16.003515	-18.343103	-10.624135	0.000475249	7.13E-14	0	0	8.97E+11	1.45E+09	-1.6925874	-2.6427453	8.97E+11	1.45E+09	-10.616255	-14.307468	2.4075651	3.3848412	4.6026363	11.998507	19.465874	7.9257431	-0.19170381	5.3793807	-0.84743094	-0.76520085	-0.41714808	-0.49077448	0.053093534	0.15806064	2.0343549	1.9810377	-1.1654902	-0.85407144	-0.34246147	-0.3547875	0.016158475	0.16445385	2.0078773	2.1131144	-0.52240324	-0.4296844	-0.21967815	-0.23703328	0.14959785	0.25962123	2.2625525	2.2674515	0.24504514	0	2.0011773	3.1222901	4.6474586	6.7117357	2.5469499	1.9519131	-0.27458835	0.58162862	-0.27458835	0.85147381	-0.22737682	-1.2127537	0	0	1.0135922	4.4138756	2.2958357	3.6343219	0	-0.99062496	14	5.2714386	14	14	1	1.1828648	0	2.3891377	4.1666665	8.1000004	1.6326531	3.4082839	0.97959185	2.2857144	3.1522384	5.5951948	1.1519974	2.2441437	0.64338934	1.4463648	0.60522842	1.2556422	2	3	1	2	0	0	-0.405	1.275	0.00436	-0.99233001	3.3725078	1.9109356	-26311.287	-44891.781	-96559.266	-183665.55	-51.712818	-114.46594	-10.28507	-9.3487902	10.28507	9.3487902	1.31565	-0.53271002	2.3251252	3.5707798	0	0.34937301	0.17094104	0.70911866	0.82905895	5	6	1	1	0	1	0	0	0.65623641	1.1020565	-0.65623641	-1.1020565	0.33680174	0.26426756	0.5423854	0.32650965	47.485954	2.2085397	0	25.520063	0	0	8.6190128	0	12.949531	20.648346	0	14.708499	0	0	8.701313	49.019615	0	0	0	0	0	0	0	13.566921	13.566921	0.13689101	15.535081	0.70857805	0.54351544	0.24497285	0.55324155	0.14983456	0.20609452	0.29142195	0.45648456	0.75502712	0.44675845	0.14158741	0.25039005	64.806282	76.748222	22.405125	78.12162	13.703812	29.102001	26.653343	64.458847	69.054497	63.085449	12.949531	35.356846	0.33333334	0.5	0.5	1	3.6123884	1.9509354	-23947.609	-41580.711	-93333.883	-179973.73	-48.73769	-111.9367	-9.4938097	-9.5935497	9.4938097	9.5935497	1.1921999	-0.49816	209.33469	772.58942	71.057747	132.06725	144.22516	640.52216	203.38647	772.58942	90.910721	231.91406	108.9137	540.67535	9.5102673	0	91.459625	141.20706	91.459625	141.20706	2	3	0	0	1.568341	2.3650644	1	1	0	0.69999999	-0.1036	1.0904	18.01075	25.385227	5.2587838	7.7454643	23.862217	0	18.439579	25.385227	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	0	5.2434282	2.22437	3.5066099	23.862217	23.862217	0	25.385227	18.01075	25.385227	0	8.4290028	0	0	37.736813	70.572739	23.698362	7.7454643	0	0	1.2497499	2.2261798	1.2176223	1.3198532	0.61865163	0	29.1	57.529999	0.91829586	0.72192812	3.5849626	4.321928	1.4294733	2.3442218	4.7962174	6.3056221	91.459625	141.20706	115.18266	171.52238	87.625	125.75	108.77003	149.03252	13.566921	0	5.6825762	0	51.916496	73.901039	12.949531	14.708499	19.249496	40.700764	4.6173053	2.4117165	0.20615879	0.15394704	3.0937526	3.1048694	1.9276944	2.7387249	1.0172039	1.6164911	0.58424115	0.68607146	0.3019253	0.28325644	0.12104802	0.068641849	0.023477187	0.004217042	0	0	275.875	368.75	152.875	213.5	127	153.625	119.375	125.25	109.375	101.625	85.375	81.25	29	55.25	11.5	31	6.5383482	0.5	6.5192022	6.5	0.5	6.5192022	0.5	1.118034	0.5	1	0.70710677	0.5	-1.8467046	-2.0457997	-1.8396996	-2.0325243	-1.8360082	-2.0230308	-5.8002653	-5.2618818	-5.6671758	-5.1788659	-5.5642829	-5.0612154	1.115465	1.1655921	160.375	221.625	161.875	297.75	94.875	186	43	62.625	20.125	23	8.25	5.125	1.5	0.5	0	0	0.17814961	0.15947925	0.069109946	0.041916169	1.3469571	0.52295333	1.2558124	0.56555277	1.5146338	0.60903949	1.686355	0.61203992	1.8090171	0.68574673	1.5906721	0.67236489	0.30876905	0.55517715	0.66413158	0.67586619	0.99113613	0.17141619	2.4341803	0.43332669	3.0692322	0.93094522	3.1519494	1.3895357	3.1186779	1.8079216	3.4092491	2.7622209	3.9006975	5.6503105	0	0	1.1625339	1.2242482	212.14436	268.43005	246.625	328.625	525.25	732.625	268.375	462.625	129.875	214.125	53.625	70	22.625	24.5	8.25	5.25	1.5	0.5	0	0	364.875	511	106.5	164.875	35	28.125	10.625	7.375	2.5	1.5	0	0.125	0	0	85.105995	138.12199	26	120	2	11	26	46
2-pyrrolidinone	2-fluorobenzoic acid	No	OP	O=C1NCCC1	Fc1c(C(=O)O)cccc1	3.8248222	3.5717735	-26206.326	-48221.813	-96502.063	-191094.77	-44.429642	-109.65884	-9.9327898	-9.9384804	9.9327898	9.9384804	1.52703	-0.72428	13.609551	17.814964	241.62013	292.99442	241.62013	292.99442	1	1	1	1	0	0	0	0	1	2	0	6	13	15	1	2	2	4	6	10	3	7	20.454231	25.342234	1.5734024	1.6894822	4	7	0	0	1	7	5	0	1	0	1	2	0	0	0	2.2356269	2.4522195	-2.4219031	-2.1363075	-0.5039835	-0.64855653	0.41262397	0.67737442	2.6072671	2.1923816	-2.524698	-2.115344	-0.48087785	-0.52190381	0.36757794	0.78134865	2.5895712	2.2570982	-2.1946924	-1.8477132	-0.3041096	-0.46572989	0.55134887	0.83215553	2.8609173	2.4719689	9.2704487	7.6270351	0	1	0	0.1	0	6	13	15	1	1	6	10	2	1	0	1	0	0.1	12	8	0	0	4.4057775	7.5604777	3.5295687	5.0428276	2.6213202	3.809401	2.6986706	4.5604777	2.8938468	4.7152143	2.161231	2.6940634	1.3535534	2.0773504	1.4082483	2.9831634	0	0	0	0	0.9712525	1.1449479	0.73887861	0.84333068	3	5	11.419573	9.7888842	7.8887615	5.6225281	-18.1514	-13.546141	-18.343103	-5.9350109	0.000475249	0.000302362	0	0	8.97E+11	1.16E+12	-1.6925874	-2.1986952	8.97E+11	1.16E+12	-10.616255	-9.9654894	2.4075651	3.0358975	4.6026363	13.035922	19.465874	7.0651665	-0.19170381	7.6111298	-0.84743094	-0.73418385	-0.41714808	-0.45513391	0.053093534	0.098670796	2.0343549	1.9634243	-1.1654902	-0.85425341	-0.34246147	-0.30614787	0.016158475	0.22882183	2.0078773	2.0450544	-0.52240324	-0.40479973	-0.21967815	-0.22427261	0.14959785	0.21918669	2.2625525	2.2342744	0.24504514	4.38E-08	2.0011773	2.5859711	4.6474586	4.9909692	2.5469499	2.0728431	-0.27458835	1.258094	-0.27458835	1.5438982	-0.22737682	-1.7199037	0	0	1.0135922	4.3627906	2.2958357	3.4875305	0	-0.99850035	14	4.1766448	14	14	1	1.0113137	0	3.8765707	4.1666665	8.1000004	1.6326531	3.4082839	0.97959185	1.9911112	3.1522384	5.4760385	1.1519974	2.1897676	0.64338934	1.2263077	0.60522842	1.1991251	2	2	1	1	0	0	-0.405	1.734	0.00436	-1.64926	3.3725078	3.7041655	-26311.287	-48182.938	-96559.266	-190225.47	-51.712818	-110.5838	-10.28507	-9.8157701	10.28507	9.8157701	1.31565	-0.76341999	2.3251252	3.5022712	0	0.34937301	0.35098252	0.70911866	0.64901757	5	6	1	1	0	1	0	0	0.65623641	0.98304206	-0.65623641	-0.98304206	0.33680174	0.29909348	0.5423854	0.33306968	47.485954	0	0	19.270084	0	9.0208454	8.6190128	0	12.949531	10.324173	0	14.708499	0	0	8.701313	24.509808	0	24.509808	0	0	0	0	11.908636	13.566921	13.566921	0.13689101	7.7675405	0.70857805	0.5701943	0.24497285	0.60671842	0.14983456	0.24518032	0.29142195	0.4298057	0.75502712	0.39328158	0.14158741	0.18462536	64.806282	77.310547	22.405125	82.262711	13.703812	33.243095	26.653343	58.275768	69.054497	53.323601	12.949531	25.032671	0.33333334	0.40000001	0.5	0.66666669	3.6123884	3.5102615	-23947.609	-44598.461	-93333.883	-184929.5	-48.73769	-106.93041	-9.4938097	-10.14955	9.4938097	10.14955	1.1921999	-0.79751003	209.33469	639.79236	71.057747	224.55592	144.22516	415.23648	203.38647	639.79236	90.910721	248.80649	108.9137	388.52008	9.5102673	2.4658139	91.459625	135.58632	91.459625	135.58632	2	3	0	0	1.568341	2.1368809	1	1	0	0.69999999	-0.1036	1.5239	18.01075	0	5.2587838	7.7454643	23.862217	9.1210184	18.439579	25.385227	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	0	14.960114	2.22437	3.3359301	23.862217	23.862217	0	14.960114	18.01075	34.506245	0	3.185575	0	0	37.736813	70.572739	23.698362	7.7454643	0	0	1.2497499	2.0368905	1.2176223	1.3882616	0.61865163	0.000426387	29.1	37.299999	0.91829586	0.72192812	3.5849626	4.321928	1.4294733	2.1508632	4.7962174	6.3392239	91.459625	135.58632	115.18266	166.14241	87.625	122.375	108.77003	145.16074	13.566921	0	5.6825762	0	51.916496	86.372002	12.949531	14.708499	19.249496	27.133842	4.6173053	5.1482549	0.20615879	0.18801424	3.0937526	3.005841	1.9276944	2.3081424	1.0172039	1.4474674	0.58424115	0.71343935	0.3019253	0.24446034	0.12104802	0.061988842	0.023477187	0.00883751	0	0	275.875	364.125	152.875	197.875	127	147.5	119.375	127.75	109.375	110.625	85.375	87.5	29	43.875	11.5	21.75	6.5383482	0.5	6.5192022	6.5192022	0.5	6.5383482	0.5	1.118034	0.5	0.70710677	0.70710677	0.5	-1.8467046	-2.025424	-1.8396996	-2.0213542	-1.8360082	-2.0208437	-5.8002653	-5.3025527	-5.6671758	-5.250453	-5.5642829	-5.1961884	1.115465	1.1511935	160.375	192.75	161.875	256.875	94.875	178.25	43	66	20.125	19.5	8.25	4.625	1.5	0.75	0	0	0.17814961	0.13559322	0.069109946	0.036203522	1.3469571	1.5293995	1.2558124	1.4493333	1.5146338	1.6374543	1.686355	1.9597934	1.8090171	2.1422534	1.5906721	2.0369756	0.30876905	0.94104624	0.66413158	0.77318722	0.99113613	0.54732639	2.4341803	1.6216826	3.0692322	2.2356074	3.1519494	2.8066139	3.1186779	3.5671251	3.4092491	4.6777091	3.9006975	5.0500412	0	0	1.1625339	1.2318112	212.14436	261.80963	246.625	322.5	525.25	662.25	268.375	380.875	129.875	194.125	53.625	69.625	22.625	20	8.25	4.625	1.5	0.75	0	0	364.875	469.5	106.5	124	35	15.875	10.625	3.625	2.5	0.5	0	0	0	0	85.105995	140.11299	26	114	2	12	26	46
2-pyrrolidinone	3-fluorobenzoic acid	No	OP	O=C1NCCC1	Fc1cc(C(=O)O)ccc1	3.8248222	2.7588096	-26206.326	-48224.105	-96502.063	-187610.88	-44.429642	-111.95262	-9.9327898	-9.9506302	9.9327898	9.9506302	1.52703	-0.75435001	13.609551	17.814964	241.62013	296.91403	241.62013	296.91403	1	1	1	1	0	0	0	0	1	2	0	6	13	15	1	2	2	4	6	10	3	7	20.454231	25.342234	1.5734024	1.6894822	4	7	0	0	1	7	5	0	1	0	1	2	0	0	0	2.2356269	2.3725212	-2.4219031	-2.1381588	-0.5039835	-0.65131921	0.41262397	0.67745996	2.6072671	2.1840715	-2.524698	-2.1111095	-0.48087785	-0.52545899	0.36757794	0.79445976	2.5895712	2.2575018	-2.1946924	-1.8475949	-0.3041096	-0.4656294	0.55134887	0.83216125	2.8609173	2.4722297	9.2704487	7.6270351	0	1	0	0.1	0	6	13	15	1	1	6	10	2	1	0	1	0	0.1	12	8	0	0	4.4057775	7.5604777	3.5295687	5.0428276	2.6213202	3.809401	2.6986706	4.5604777	2.8938468	4.6983771	2.161231	2.6880803	1.3535534	2.0713673	1.4082483	2.9663265	0	0	0	0	0.9712525	1.1472917	0.73887861	0.84333068	3	5	11.419573	7.71557	7.8887615	5.5147858	-18.1514	-14.059291	-18.343103	-8.6335773	0.000475249	0.000625788	0	0	8.97E+11	7.35E+09	-1.6925874	-2.6109505	8.97E+11	7.35E+09	-10.616255	-8.1731081	2.4075651	2.8957577	4.6026363	10.782965	19.465874	7.9379778	-0.19170381	5.4257135	-0.84743094	-0.72163403	-0.41714808	-0.46268457	0.053093534	0.10673767	2.0343549	1.9602948	-1.1654902	-0.85412097	-0.34246147	-0.30538699	0.016158475	0.24338162	2.0078773	2.0452645	-0.52240324	-0.40541816	-0.21967815	-0.22428694	0.14959785	0.21918418	2.2625525	2.2343802	0.24504514	1.13E-07	2.0011773	2.6463332	4.6474586	5.2190413	2.5469499	2.3515117	-0.27458835	1.1821883	-0.27458835	1.4543204	-0.22737682	-1.6537409	0	0	1.0135922	4.3519249	2.2958357	3.4860716	0	-0.99716264	14	4.4541459	14	14	1	1.0196649	0	3.4964387	4.1666665	8.1000004	1.6326531	3.4082839	0.97959185	2.2857144	3.1522384	5.4760385	1.1519974	2.1897676	0.64338934	1.4077512	0.60522842	1.1991251	2	2	1	1	0	0	-0.405	1.773	0.00436	-1.64926	3.3725078	2.5570166	-26311.287	-48185.258	-96559.266	-186910.69	-51.712818	-112.90647	-10.28507	-9.8275404	10.28507	9.8275404	1.31565	-0.65065002	2.3251252	3.4985328	0	0.34937301	0.25354403	0.70911866	0.74645615	5	6	1	1	0	1	0	0	0.65623641	0.93940121	-0.65623641	-0.93940121	0.33680174	0.31011641	0.5423854	0.34861428	47.485954	2.2085397	0	17.061544	0	9.0208454	8.6190128	0	12.949531	10.324173	0	14.708499	0	0	8.701313	36.764713	0	12.254904	0	0	0	0	11.908636	13.566921	13.566921	0.13689101	7.7675405	0.70857805	0.5701943	0.24497285	0.60671842	0.14983456	0.24518032	0.29142195	0.4298057	0.75502712	0.39328158	0.14158741	0.18462536	64.806282	77.310547	22.405125	82.262711	13.703812	33.243095	26.653343	58.275768	69.054497	53.323601	12.949531	25.032671	0.33333334	0.40000001	0.5	0.66666669	3.6123884	2.734513	-23947.609	-44600.344	-93333.883	-181687.03	-48.73769	-108.81251	-9.4938097	-10.16468	9.4938097	10.16468	1.1921999	-0.82251	209.33469	743.23785	71.057747	188.4435	144.22516	554.79443	203.38647	743.23779	90.910721	343.15234	108.9137	398.17014	9.5102673	1.9153807	91.459625	135.58632	91.459625	135.58632	2	3	0	0	1.568341	2.3031631	1	1	0	0	-0.1036	1.5239	18.01075	0	5.2587838	7.7454643	23.862217	9.1210184	18.439579	25.385227	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	0	14.960114	2.22437	3.3359301	23.862217	23.862217	0	14.960114	18.01075	34.506245	0	3.185575	0	0	37.736813	70.572739	23.698362	7.7454643	0	0	1.2497499	2.0484056	1.2176223	1.3794743	0.61865163	0.000688231	29.1	37.299999	0.91829586	0.72192812	3.5849626	4.321928	1.4294733	2.2245147	4.7962174	6.3255587	91.459625	135.58632	115.18266	166.14241	87.625	122.125	108.77003	146.39922	13.566921	0	5.6825762	0	51.916496	86.372002	12.949531	14.708499	19.249496	27.133842	4.6173053	4.8538713	0.20615879	0.17197098	3.0937526	3.0586987	1.9276944	2.540555	1.0172039	1.7358768	0.58424115	0.68097872	0.3019253	0.22886795	0.12104802	0.065369934	0.023477187	0.000932172	0	0	275.875	337.125	152.875	185	127	133.125	119.375	111.875	109.375	92	85.375	73.5	29	41.125	11.5	23.625	6.5383482	0.5	6.5192022	6.5	0.5	6.5192022	0.5	0.5	0.5	1	0.70710677	1.118034	-1.8467046	-2.0117712	-1.8396996	-2.0055261	-1.8360082	-2.0019245	-5.8002653	-5.2233052	-5.6671758	-4.9830217	-5.5642829	-4.9325185	1.115465	1.1562792	160.375	221.625	161.875	309.375	94.875	207.75	43	63.625	20.125	17.75	8.25	5.125	1.5	0.125	0	0	0.17814961	0.14178404	0.069109946	0.046927374	1.3469571	1.2022094	1.2558124	1.1247599	1.5146338	1.3050123	1.686355	1.5460664	1.8090171	1.6596867	1.5906721	1.5717483	0.30876905	0.84843987	0.66413158	0.82332677	0.99113613	0.56060904	2.4341803	1.1239061	3.0692322	1.5259557	3.1519494	2.6362422	3.1186779	4.0091686	3.4092491	4.8239865	3.9006975	5.6107435	0	0	1.1625339	1.2286075	212.14436	263.91666	246.625	324.25	525.25	693	268.375	436.25	129.875	221.625	53.625	67.625	22.625	18.875	8.25	5.25	1.5	0.125	0	0	364.875	471.375	106.5	126.875	35	13.875	10.625	4	2.5	1.125	0	0.125	0	0	85.105995	140.11299	26	117	2	11	26	46
2-pyrrolidinone	4-fluorobenzoic acid	Yes	OP	O=C1NCCC1	Fc1ccc(C(=O)O)cc1	3.8248222	1.2798125	-26206.326	-48225.148	-96502.063	-186939	-44.429642	-112.99735	-9.9327898	-10.03742	9.9327898	10.03742	1.52703	-0.77661997	13.609551	17.814964	241.62013	296.60992	241.62013	296.60992	1	1	1	1	0	0	0	0	1	2	0	6	13	15	1	2	2	4	6	10	3	7	20.454231	25.342234	1.5734024	1.6894822	4	7	0	0	1	7	5	0	1	0	1	2	0	0	0	2.2356269	2.3101141	-2.4219031	-2.1387479	-0.5039835	-0.64731956	0.41262397	0.68122798	2.6072671	2.1815917	-2.524698	-2.1100173	-0.48087785	-0.53844631	0.36757794	0.8084963	2.5895712	2.2576365	-2.1946924	-1.8475577	-0.3041096	-0.46555173	0.55134887	0.83218861	2.8609173	2.472306	9.2704487	7.6270351	0	1	0	0.1	0	6	13	15	1	1	6	10	2	1	0	1	0	0.1	12	8	0	0	4.4057775	7.5604777	3.5295687	5.0428276	2.6213202	3.809401	2.6986706	4.5604777	2.8938468	4.6983771	2.161231	2.6880803	1.3535534	2.0713673	1.4082483	2.9663265	0	0	0	0	0.9712525	1.154381	0.73887861	0.84333068	3	6	11.419573	13.501907	7.8887615	5.5992026	-18.1514	-8.1875992	-18.343103	-2.7631946	0.000475249	7.51E-05	0	0	8.97E+11	1.95E+10	-1.6925874	-2.413111	8.97E+11	1.95E+10	-10.616255	-8.1007566	2.4075651	2.9608829	4.6026363	10.824347	19.465874	7.7049408	-0.19170381	5.4244051	-0.84743094	-0.70597446	-0.41714808	-0.44709918	0.053093534	0.11224816	2.0343549	1.959313	-1.1654902	-0.85415035	-0.34246147	-0.31214628	0.016158475	0.22895479	2.0078773	2.0453751	-0.52240324	-0.40573141	-0.21967815	-0.22442247	0.14959785	0.21901943	2.2625525	2.2344239	0.24504514	1.48E-08	2.0011773	2.6693251	4.6474586	5.285675	2.5469499	2.4476423	-0.27458835	1.151463	-0.27458835	1.4324014	-0.22737682	-1.6386769	0	0	1.0135922	4.3606024	2.2958357	3.4872365	0	-0.9959709	14	4.6069608	14	14	1	1.0265855	0	3.2873797	4.1666665	8.1000004	1.6326531	3.4082839	0.97959185	2.2857144	3.1522384	5.4760385	1.1519974	2.1897676	0.64338934	1.4077512	0.60522842	1.1991251	2	2	1	1	0	0	-0.405	1.7359999	0.00436	-1.64926	3.3725078	1.2538329	-26311.287	-48184.191	-96559.266	-186299.98	-51.712818	-111.83905	-10.28507	-9.9239998	10.28507	9.9239998	1.31565	-0.90851998	2.3251252	3.4985328	0	0.34937301	0.16581666	0.70911866	0.83418334	5	6	1	1	0	1	0	0	0.65623641	0.93617487	-0.65623641	-0.93617487	0.33680174	0.31109351	0.5423854	0.34981659	47.485954	2.2085397	0	17.061544	0	9.0208454	8.6190128	0	12.949531	10.324173	0	14.708499	0	0	8.701313	49.019615	0	0	0	0	0	0	11.908636	13.566921	13.566921	0.13689101	7.7675405	0.70857805	0.5701943	0.24497285	0.60671842	0.14983456	0.24518032	0.29142195	0.4298057	0.75502712	0.39328158	0.14158741	0.18462536	64.806282	77.310547	22.405125	82.262711	13.703812	33.243095	26.653343	58.275768	69.054497	53.323601	12.949531	25.032671	0.33333334	0.5	0.5	1	3.6123884	1.2300187	-23947.609	-44600.992	-93333.883	-181037.22	-48.73769	-109.4613	-9.4938097	-10.21745	9.4938097	10.21745	1.1921999	-0.82739002	209.33469	793.34906	71.057747	131.55049	144.22516	661.79858	203.38647	793.34906	90.910721	654.57642	108.9137	137.09248	9.5102673	1.6801511	91.459625	135.58632	91.459625	135.58632	2	3	0	0	1.568341	2.3795397	1	1	0	0.69999999	-0.1036	1.5239	18.01075	0	5.2587838	7.7454643	23.862217	9.1210184	18.439579	25.385227	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	0	14.960114	2.22437	3.3359301	23.862217	23.862217	0	14.960114	18.01075	34.506245	0	3.185575	0	0	37.736813	70.572739	23.698362	7.7454643	0	0	1.2497499	2.062712	1.2176223	1.3615068	0.61865163	0.000251138	29.1	37.299999	0.91829586	0.72192812	3.5849626	4.321928	1.4294733	2.3442218	4.7962174	6.3056221	91.459625	135.58632	115.18266	166.14241	87.625	121.375	108.77003	146.41153	13.566921	0	5.6825762	0	51.916496	86.372002	12.949531	14.708499	19.249496	27.133842	4.6173053	4.5199099	0.20615879	0.18479002	3.0937526	3.0801761	1.9276944	2.6882861	1.0172039	1.8111663	0.58424115	0.62099952	0.3019253	0.21466331	0.12104802	0.059320621	0.023477187	0.002844139	0	0	275.875	333.5	152.875	187.875	127	133.125	119.375	108	109.375	86	85.375	66.25	29	42.375	11.5	23.875	6.5383482	0.5	6.5192022	6.5	0.5	6.5192022	0.5	1.118034	0.5	0.70710677	0.70710677	0.5	-1.8467046	-2.0114191	-1.8396996	-2.0016785	-1.8360082	-1.9963641	-5.8002653	-5.1852365	-5.6671758	-5.075253	-5.5642829	-5.0715823	1.115465	1.1588001	160.375	226.875	161.875	324.625	94.875	209.125	43	54.625	20.125	15.875	8.25	4.375	1.5	0.375	0	0	0.17814961	0.12769952	0.069109946	0.041666668	1.3469571	0.1317993	1.2558124	0.10576729	1.5146338	0.16802034	1.686355	0.12198638	1.8090171	0.1343191	1.5906721	0.21387638	0.30876905	0.53024578	0.66413158	0.9152056	0.99113613	0.52898407	2.4341803	0.60130906	3.0692322	0.93889904	3.1519494	2.8003414	3.1186779	4.4373584	3.4092491	5.1800461	3.9006975	5.7185602	0	0	1.1625339	1.2230924	212.14436	263.26709	246.625	322	525.25	701.25	268.375	453.625	129.875	223	53.625	58.375	22.625	17	8.25	4.5	1.5	0.375	0	0	364.875	474.375	106.5	129	35	13.875	10.625	3.75	2.5	1.125	0	0.125	0	0	85.105995	140.11299	26	120	2	11	26	46
2-pyrrolidinone	2-aminobenzoic acid	Yes	OP	O=C1NCCC1	O=C(O)c1c(N)cccc1	3.8248222	1.8702676	-26206.326	-42454.48	-96502.063	-185919.45	-44.429642	-72.664513	-9.9327898	-8.6809797	9.9327898	8.6809797	1.52703	-0.24627	13.609551	19.691551	241.62013	305.10773	241.62013	305.10773	1	1	1	1	0	0	0	0	1	2	0	6	13	17	1	3	2	5	6	10	3	6	20.454231	28.183899	1.5734024	1.6578765	4	7	0	0	0	7	7	0	1	1	1	2	0	0	0	2.2356269	2.4522195	-2.4219031	-2.2257819	-0.5039835	-0.59424585	0.41262397	0.65435815	2.6072671	2.2051375	-2.524698	-2.3451076	-0.48087785	-0.50715613	0.36757794	0.72391689	2.5895712	2.3097734	-2.1946924	-1.8886629	-0.3041096	-0.43132955	0.55134887	0.78920317	2.8609173	2.5302718	9.2704487	7.950449	0	1	0	0.1	0	6	13	17	1	1	6	10	2	2	0	1	0	0.1	12	10	0	0	4.4057775	7.5604777	3.5295687	5.2422132	2.6213202	3.809401	2.6986706	4.5604777	2.8938468	4.7152143	2.161231	2.7937562	1.3535534	2.0773504	1.4082483	2.9831634	0	0	0	0	0.9712525	1.0713906	0.73887861	0.77186263	3	5	11.419573	11.882461	7.8887615	5.2541871	-18.1514	-12.142561	-18.343103	-7.1354923	0.000475249	7.66E-05	0	0	8.97E+11	1.76E+12	-1.6925874	-1.5653607	8.97E+11	1.76E+12	-10.616255	-13.181899	2.4075651	4.1367579	4.6026363	15.999376	19.465874	9.6269312	-0.19170381	5.0070691	-0.84743094	-0.80815661	-0.41714808	-0.44099873	0.053093534	0.11981144	2.0343549	2.0233982	-1.1654902	-1.3344121	-0.34246147	-0.31003183	0.016158475	0.18864295	2.0078773	2.1306241	-0.52240324	-0.40645686	-0.21967815	-0.22021709	0.14959785	0.22727992	2.2625525	2.3249345	0.24504514	0.018886067	2.0011773	3.1770711	4.6474586	7.2799649	2.5469499	1.1760571	-0.27458835	0.36359277	-0.27458835	0.62380129	-0.22737682	-1.1724628	0	0	1.0135922	4.4804263	2.2958357	3.7950916	0	-0.98924792	14	5.0361872	14	14	1	1.061231	0	2.7022099	4.1666665	8.1000004	1.6326531	3.4082839	0.97959185	1.9911112	3.1522384	5.2554688	1.1519974	2.0894046	0.64338934	1.1643749	0.60522842	1.09808	2	3	1	3	0	0	-0.405	0.90899998	0.00436	-1.07516	3.3725078	1.8446927	-26311.287	-42564.742	-96559.266	-184861.63	-51.712818	-66.260918	-10.28507	-9.1402903	10.28507	9.1402903	1.31565	-0.21468	2.3251252	3.7460229	0	0.34937301	0.35185105	0.70911866	0.68967968	5	6	1	1	0	1	0	0	0.65623641	1.1003499	-0.65623641	-1.1003499	0.33680174	0.26604795	0.5423854	0.29758841	47.485954	6.6995511	0	19.270084	0	17.238026	8.6190128	0	12.949531	10.324173	0	14.708499	0	0	8.701313	24.509808	0	24.509808	0	0	0	0	0	13.566921	13.566921	0.13689101	14.418659	0.70857805	0.63497496	0.24497285	0.53017259	0.14983456	0.19267774	0.29142195	0.36502501	0.75502712	0.46982741	0.14158741	0.17234728	64.806282	92.22728	22.405125	77.005196	13.703812	27.98558	26.653343	53.018253	69.054497	68.240334	12.949531	25.032671	0.33333334	0.40000001	0.5	0.66666669	3.6123884	1.567044	-23947.609	-38905.734	-93333.883	-180499.42	-48.73769	-67.67437	-9.4938097	-8.8607302	9.4938097	8.8607302	1.1921999	-0.31031001	209.33469	637.51495	71.057747	219.74718	144.22516	430.73666	203.38647	624.54602	90.910721	270.51535	108.9137	351.68195	9.5102673	15.31763	91.459625	145.24553	91.459625	145.24553	2	3	0	0	1.568341	2.1560869	1	1	0	0.69999999	-0.1036	0.96700001	18.01075	32.897186	5.2587838	7.7454643	23.862217	0	18.439579	25.385227	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	0	2.7567475	2.22437	3.7813699	23.862217	23.862217	0	0	18.01075	25.385227	0	3.185575	0	2.7567475	37.736813	103.46992	23.698362	7.7454643	0	0	1.2497499	1.9412261	1.2176223	1.6122683	0.61865163	0.26677608	29.1	63.32	0.91829586	0.72192812	3.5849626	4.321928	1.4294733	2.1508632	4.7962174	6.3392239	91.459625	145.24553	115.18266	177.67151	87.625	128	108.77003	152.8701	13.566921	0	5.6825762	17.742489	51.916496	72.142067	12.949531	14.708499	19.249496	44.876331	4.6173053	4.5642428	0.20615879	0.1270265	3.0937526	3.0349832	1.9276944	2.4157138	1.0172039	1.4106352	0.58424115	0.73106235	0.3019253	0.38597935	0.12104802	0.11208623	0.023477187	0.003856244	0	0	275.875	381.5	152.875	213.125	127	156.25	119.375	133.625	109.375	114.875	85.375	93	29	49.5	11.5	21.625	6.5383482	0.5	6.5192022	1.8708287	0.5	1.6583124	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-1.8467046	-2.1963334	-1.8396996	-2.1713998	-1.8360082	-2.1259847	-5.8002653	-5.2711887	-5.6671758	-5.0976734	-5.5642829	-5.0094485	1.115465	1.1555315	160.375	150	161.875	182.75	94.875	131.5	43	60.5	20.125	25.75	8.25	7.375	1.5	0.375	0	0	0.17814961	0.2032	0.069109946	0.061739944	1.3469571	1.4094908	1.2558124	1.2912601	1.5146338	1.4732922	1.686355	1.7919354	1.8090171	2.0148771	1.5906721	1.9865204	0.30876905	1.0077485	0.66413158	0.26915452	0.99113613	0.61110789	2.4341803	1.5868884	3.0692322	2.2980375	3.1519494	2.7796276	3.1186779	3.0924757	3.4092491	3.7266517	3.9006975	4.9489498	0	0	1.1625339	1.2451557	212.14436	270.54849	246.625	336.875	525.25	713.125	268.375	425.5	129.875	210.625	53.625	82.625	22.625	31.75	8.25	8.25	1.5	0.375	0	0	364.875	563.125	106.5	242.75	35	79.125	10.625	22.125	2.5	6	0	0.875	0	0	85.105995	137.138	26	114	2	12	26	46
2-pyrrolidinone	3-aminobenzoic acid	No	OP	O=C1NCCC1	O=C(O)c1cc(N)ccc1	3.8248222	2.8235953	-26206.326	-42450.945	-96502.063	-182610.55	-44.429642	-69.129768	-9.9327898	-8.8744297	9.9327898	8.8744297	1.52703	-0.37266001	13.609551	19.691551	241.62013	307.95233	241.62013	307.95233	1	1	1	1	0	0	0	0	1	2	0	6	13	17	1	3	2	5	6	10	3	6	20.454231	28.183899	1.5734024	1.6578765	4	7	0	0	0	7	7	0	1	1	1	2	0	0	0	2.2356269	2.3725212	-2.4219031	-2.2243841	-0.5039835	-0.60842574	0.41262397	0.6635344	2.6072671	2.194077	-2.524698	-2.3323245	-0.48087785	-0.52041966	0.36757794	0.7329824	2.5895712	2.3085787	-2.1946924	-1.8851075	-0.3041096	-0.44178835	0.55134887	0.80050927	2.8609173	2.5197377	9.2704487	7.950449	0	1	0	0.1	0	6	13	17	1	1	6	10	2	2	0	1	0	0.1	12	10	0	0	4.4057775	7.5604777	3.5295687	5.2422132	2.6213202	3.809401	2.6986706	4.5604777	2.8938468	4.6983771	2.161231	2.7877734	1.3535534	2.0713673	1.4082483	2.9663265	0	0	0	0	0.9712525	1.0630852	0.73887861	0.77186263	3	5	11.419573	-3.5188699	7.8887615	5.1283588	-18.1514	-25.130825	-18.343103	-19.734068	0.000475249	-1.07E-14	0	0	8.97E+11	3.93E+11	-1.6925874	-2.1319139	8.97E+11	3.93E+11	-10.616255	-13.772816	2.4075651	3.9759228	4.6026363	13.154058	19.465874	7.1109176	-0.19170381	5.3967566	-0.84743094	-0.81248587	-0.41714808	-0.45185375	0.053093534	0.13860972	2.0343549	2.0153043	-1.1654902	-1.334286	-0.34246147	-0.35029814	0.016158475	0.19603482	2.0078773	2.1265452	-0.52240324	-0.40850979	-0.21967815	-0.2271615	0.14959785	0.23892207	2.2625525	2.3171277	0.24504514	0	2.0011773	3.269845	4.6474586	6.923811	2.5469499	1.3208628	-0.27458835	0.40784252	-0.27458835	0.67444617	-0.22737682	-1.1955163	0	0	1.0135922	4.4573636	2.2958357	3.7919948	0	-0.99421871	14	4.7645416	14	14	1	1.0361959	0	3.0721152	4.1666665	8.1000004	1.6326531	3.4082839	0.97959185	2.2857144	3.1522384	5.2554688	1.1519974	2.0894046	0.64338934	1.336655	0.60522842	1.09808	2	3	1	3	0	0	-0.405	0.94800001	0.00436	-1.07516	3.3725078	1.6595087	-26311.287	-42565.363	-96559.266	-181809.77	-51.712818	-66.88147	-10.28507	-9.0825996	10.28507	9.0825996	1.31565	-0.25091001	2.3251252	3.7422845	0	0.34937301	0.25764006	0.70911866	0.74235994	5	6	1	1	0	1	0	0	0.65623641	1.0728149	-0.65623641	-1.0728149	0.33680174	0.27151474	0.5423854	0.30526143	47.485954	8.9080906	0	17.061544	0	17.238026	8.6190128	0	12.949531	10.324173	0	14.708499	0	0	8.701313	36.764713	0	12.254904	0	0	0	0	0	13.566921	13.566921	0.13689101	14.418659	0.70857805	0.63497496	0.24497285	0.53017259	0.14983456	0.19267774	0.29142195	0.36502501	0.75502712	0.46982741	0.14158741	0.17234728	64.806282	92.22728	22.405125	77.005196	13.703812	27.98558	26.653343	53.018253	69.054497	68.240334	12.949531	25.032671	0.33333334	0.40000001	0.5	0.66666669	3.6123884	2.4577556	-23947.609	-38906.242	-93333.883	-177505.06	-48.73769	-68.182098	-9.4938097	-8.90376	9.4938097	8.90376	1.1921999	-0.47222999	209.33469	726.69794	71.057747	187.2265	144.22516	539.47144	203.38647	726.69794	90.910721	211.38631	108.9137	515.31165	9.5102673	0	91.459625	145.24553	91.459625	145.24553	2	3	0	0	1.568341	2.3019617	1	1	0	0	-0.1036	0.96700001	18.01075	32.897186	5.2587838	7.7454643	23.862217	0	18.439579	25.385227	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	0	2.7567475	2.22437	3.7813699	23.862217	23.862217	0	0	18.01075	25.385227	0	3.185575	0	2.7567475	37.736813	103.46992	23.698362	7.7454643	0	0	1.2497499	2.1958089	1.2176223	1.4683417	0.61865163	0	29.1	63.32	0.91829586	0.72192812	3.5849626	4.321928	1.4294733	2.2245147	4.7962174	6.3255587	91.459625	145.24553	115.18266	177.67151	87.625	129	108.77003	156.02254	13.566921	0	5.6825762	17.742489	51.916496	72.142067	12.949531	14.708499	19.249496	44.876331	4.6173053	3.5392623	0.20615879	0.1304931	3.0937526	3.0948782	1.9276944	2.6385663	1.0172039	1.6105855	0.58424115	0.72747195	0.3019253	0.33414441	0.12104802	0.088530593	0.023477187	0.007518175	0	0	275.875	387.375	152.875	222	127	156.75	119.375	130.75	109.375	111.5	85.375	90.375	29	60.875	11.5	34.5	6.5383482	0.5	6.5192022	6.5	0.5	6.5192022	0.5	1.118034	0.5	0.5	0.70710677	1.2247449	-1.8467046	-2.1110818	-1.8396996	-2.084789	-1.8360082	-2.0673547	-5.8002653	-5.3455315	-5.6671758	-5.1439247	-5.5642829	-5.1188793	1.115465	1.1644319	160.375	161.375	161.875	195.375	94.875	140.375	43	53	20.125	20.375	8.25	6	1.5	0.625	0	0	0.17814961	0.18181819	0.069109946	0.052581262	1.3469571	1.0307541	1.2558124	0.97279978	1.5146338	1.031307	1.686355	1.2106674	1.8090171	1.3224846	1.5906721	1.2855564	0.30876905	0.8422876	0.66413158	0.79268152	0.99113613	0.50145614	2.4341803	1.0152763	3.0692322	1.606954	3.1519494	2.1374953	3.1186779	2.5181036	3.4092491	3.5447412	3.9006975	5.3354154	0	0	1.1625339	1.2380788	212.14436	273.71036	246.625	338.875	525.25	758.625	268.375	464.875	129.875	224.125	53.625	79.875	22.625	28.5	8.25	6.875	1.5	0.625	0	0	364.875	597.25	106.5	269.5	35	83.75	10.625	26.875	2.5	8.125	0	0.875	0	0	85.105995	137.138	26	117	2	11	26	46
2-pyrrolidinone	4-aminobenzoic acid	Yes	OP	O=C1NCCC1	O=C(O)c1ccc(N)cc1	3.8248222	4.0504847	-26206.326	-42452.867	-96502.063	-181920.14	-44.429642	-70.638008	-9.9327898	-8.9059801	9.9327898	8.9059801	1.52703	-0.25279999	13.609551	19.691551	241.62013	308.88821	241.62013	308.88821	1	1	1	1	0	0	0	0	1	2	0	6	13	17	1	3	2	5	6	10	3	6	20.454231	28.183899	1.5734024	1.6578765	4	7	0	0	0	7	7	0	1	1	1	2	0	0	0	2.2356269	2.3101141	-2.4219031	-2.223964	-0.5039835	-0.62573951	0.41262397	0.67825997	2.6072671	2.1908302	-2.524698	-2.3297117	-0.48087785	-0.52494848	0.36757794	0.75860375	2.5895712	2.308213	-2.1946924	-1.8840221	-0.3041096	-0.46451047	0.55134887	0.82201415	2.8609173	2.5166364	9.2704487	7.950449	0	1	0	0.1	0	6	13	17	1	1	6	10	2	2	0	1	0	0.1	12	10	0	0	4.4057775	7.5604777	3.5295687	5.2422132	2.6213202	3.809401	2.6986706	4.5604777	2.8938468	4.6983771	2.161231	2.7877734	1.3535534	2.0713673	1.4082483	2.9663265	0	0	0	0	0.9712525	1.045857	0.73887861	0.77186263	3	6	11.419573	0.019747263	7.8887615	5.1323423	-18.1514	-21.753401	-18.343103	-16.358482	0.000475249	-1.91E-14	0	0	8.97E+11	2.09E+12	-1.6925874	-2.5087388	8.97E+11	2.09E+12	-10.616255	-13.870193	2.4075651	3.9932096	4.6026363	12.997119	19.465874	7.2526774	-0.19170381	5.3949175	-0.84743094	-0.81289911	-0.41714808	-0.45636684	0.053093534	0.13205342	2.0343549	2.0114808	-1.1654902	-1.3342681	-0.34246147	-0.32696947	0.016158475	0.19589595	2.0078773	2.1242905	-0.52240324	-0.40779942	-0.21967815	-0.23028746	0.14959785	0.2393512	2.2625525	2.3133037	0.24504514	0	2.0011773	3.2420282	4.6474586	7.2391391	2.5469499	1.4276567	-0.27458835	0.33934745	-0.27458835	0.60905409	-0.22737682	-1.1538885	0	0	1.0135922	4.4764018	2.2958357	3.7945511	0	-0.98533946	14	5.172564	14	14	1	1.0794569	0	2.5173626	4.1666665	8.1000004	1.6326531	3.4082839	0.97959185	2.2857144	3.1522384	5.2554688	1.1519974	2.0894046	0.64338934	1.336655	0.60522842	1.09808	2	3	1	3	0	0	-0.405	0.91100001	0.00436	-1.07516	3.3725078	3.0173845	-26311.287	-42564.711	-96559.266	-181238.53	-51.712818	-66.230087	-10.28507	-9.1469202	10.28507	9.1469202	1.31565	-0.47637001	2.3251252	3.7422845	1	0.34937301	0.17291833	0.70911866	0.82708168	5	6	1	1	0	1	0	0	0.65623641	1.0707543	-0.65623641	-1.0707543	0.33680174	0.27199236	0.5423854	0.30584934	47.485954	8.9080906	0	17.061544	0	17.238026	8.6190128	0	12.949531	10.324173	0	14.708499	0	0	8.701313	49.019615	0	0	0	0	0	0	0	13.566921	13.566921	0.13689101	14.418659	0.70857805	0.63497496	0.24497285	0.53017259	0.14983456	0.19267774	0.29142195	0.36502501	0.75502712	0.46982741	0.14158741	0.17234728	64.806282	92.22728	22.405125	77.005196	13.703812	27.98558	26.653343	53.018253	69.054497	68.240334	12.949531	25.032671	0.33333334	0.5	0.5	1	3.6123884	3.2461085	-23947.609	-38907.234	-93333.883	-176835.44	-48.73769	-69.177269	-9.4938097	-8.9711599	9.4938097	8.9711599	1.1921999	-0.45027	209.33469	770.69543	71.057747	133.26738	144.22516	637.42804	203.38647	770.69543	90.910721	234.86349	108.9137	535.83197	9.5102673	0	91.459625	145.24553	91.459625	145.24553	2	3	0	0	1.568341	2.3706229	1	1	0	0.69999999	-0.1036	0.96700001	18.01075	32.897186	5.2587838	7.7454643	23.862217	0	18.439579	25.385227	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	0	2.7567475	2.22437	3.7813699	23.862217	23.862217	0	0	18.01075	25.385227	0	3.185575	0	2.7567475	37.736813	103.46992	23.698362	7.7454643	0	0	1.2497499	2.3353014	1.2176223	1.3196912	0.61865163	0	29.1	63.32	0.91829586	0.72192812	3.5849626	4.321928	1.4294733	2.3442218	4.7962174	6.3056221	91.459625	145.24553	115.18266	177.67151	87.625	131.125	108.77003	155.002	13.566921	0	5.6825762	17.742489	51.916496	72.142067	12.949531	14.708499	19.249496	44.876331	4.6173053	2.3384914	0.20615879	0.150443	3.0937526	3.1309018	1.9276944	2.8100748	1.0172039	1.6948563	0.58424115	0.69907188	0.3019253	0.2994253	0.12104802	0.047826093	0.023477187	0.005983073	0	0	275.875	383.625	152.875	223	127	158.25	119.375	128.125	109.375	103.25	85.375	85.625	29	60.75	11.5	36.5	6.5383482	0.5	6.5192022	6.5192022	0.5	6.5	0.5	1	0.5	1.118034	0.70710677	0.5	-1.8467046	-2.0921612	-1.8396996	-2.0799642	-1.8360082	-2.0517123	-5.8002653	-5.3155527	-5.6671758	-5.2474322	-5.5642829	-5.1388597	1.115465	1.1727194	160.375	165.875	161.875	216.5	94.875	146.125	43	46.875	20.125	17	8.25	2.25	1.5	0.625	0	0	0.17814961	0.16192733	0.069109946	0.027317073	1.3469571	0.69692993	1.2558124	0.73060381	1.5146338	0.748124	1.686355	0.79286695	1.8090171	0.80904996	1.5906721	0.83284754	0.30876905	0.77597016	0.66413158	0.7875818	0.99113613	0.17122865	2.4341803	0.14983687	3.0692322	0.59652144	3.1519494	1.2198519	3.1186779	1.5963459	3.4092491	3.8181264	3.9006975	5.6351671	0	0	1.1625339	1.2235585	212.14436	273.07642	246.625	334.125	525.25	771.875	268.375	490.125	129.875	226.875	53.625	73.25	22.625	25.625	8.25	3.5	1.5	0.625	0	0	364.875	606	106.5	273.625	35	80.75	10.625	26.375	2.5	8.625	0	1.25	0	0	85.105995	137.138	26	120	2	11	26	46
2-pyrrolidinone	2-methoxybenzoic acid	Yes	OP	O=C1NCCC1	O=C(O)c1c(OC)cccc1	3.8248222	3.1574333	-26206.326	-48324.402	-96502.063	-221177.33	-44.429642	-102.34621	-9.9327898	-9.3670101	9.9327898	9.3670101	1.52703	-0.38256001	13.609551	21.820345	241.62013	327.28217	241.62013	327.28217	1	1	1	1	0	0	0	0	1	3	0	6	13	19	1	2	2	5	6	11	3	7	20.454231	27.955736	1.5734024	1.4713545	4	8	0	0	0	7	8	0	1	0	1	3	0	0	0	2.2356269	2.4881821	-2.4219031	-2.2511232	-0.5039835	-0.62891197	0.41262397	0.63345999	2.6072671	2.2366581	-2.524698	-2.2597575	-0.48087785	-0.55017483	0.36757794	0.73633301	2.5895712	2.3484578	-2.1946924	-1.9703829	-0.3041096	-0.44316489	0.55134887	0.81056511	2.8609173	2.5265718	9.2704487	11.619656	0	2	0	0.18181819	0	6	13	19	1	1	6	11	2	2	0	2	0	0.18181819	12	12	0	0	4.4057775	8.2675848	3.5295687	6.0731111	2.6213202	4.809401	2.6986706	5.5604777	2.8938468	5.2532187	2.161231	3.1174536	1.3535534	2.0773504	1.4082483	2.9831634	0	0	0	0	0.9712525	1.063979	0.73887861	0.76807731	3	5	11.419573	23.69462	7.8887615	5.4289856	-18.1514	-6.9940023	-18.343103	7.835784	0.000475249	3.23E-14	0	0	8.97E+11	3.05E+09	-1.6925874	-4.1448755	8.97E+11	3.05E+09	-10.616255	-12.710287	2.4075651	3.426358	4.6026363	20.13913	19.465874	7.0034924	-0.19170381	14.829786	-0.84743094	-0.78573012	-0.41714808	-0.45487303	0.053093534	0.062414531	2.0343549	2.0656576	-1.1654902	-0.88776058	-0.34246147	-0.34250471	0.016158475	0.15613264	2.0078773	2.1825528	-0.52240324	-0.48360059	-0.21967815	-0.21768676	0.14959785	0.17267431	2.2625525	2.3459651	0.24504514	0.019303005	2.0011773	3.1315875	4.6474586	5.8998499	2.5469499	3.0536287	-0.27458835	1.0414505	-0.27458835	1.3450027	-0.22737682	-1.6396352	0	0	1.0135922	4.4173875	2.2958357	4.089179	0	-0.99641997	14	4.5554442	14	14	1	1.0240217	0	3.3578286	4.1666665	9.090909	1.6326531	4.1326532	0.97959185	2.2145329	3.1522384	6.5231295	1.1519974	2.8546913	0.64338934	1.4780163	0.60522842	1.6928656	2	3	1	1	0	0	-0.405	1.5369999	0.00436	-1.40466	3.3725078	2.7926965	-26311.287	-48481.934	-96559.266	-220130.25	-51.712818	-101.58044	-10.28507	-9.2286301	10.28507	9.2286301	1.31565	-0.48047	2.3251252	4.0857267	0	0.34937301	0.44416329	0.70911866	0.56017053	5	6	1	1	0	2	0	0	0.65623641	1.1313336	-0.65623641	-1.1313336	0.33680174	0.25964084	0.5423854	0.30683586	47.485954	24.997658	0	40.524761	0	0	8.6190128	0	12.949531	10.324173	0	14.708499	0	0	8.701313	24.509808	0	24.509808	0	0	0	0	0	13.566921	13.566921	0.13689101	10.271297	0.70857805	0.7009362	0.24497285	0.44585112	0.14983456	0.14587718	0.29142195	0.2990638	0.75502712	0.55414891	0.14158741	0.1531866	64.806282	114.54204	22.405125	72.857834	13.703812	23.838217	26.653343	48.870888	69.054497	90.555092	12.949531	25.032671	0.33333334	0.40000001	0.5	0.66666669	3.6123884	2.856827	-23947.609	-45012.008	-93333.883	-216300.42	-48.73769	-100.15726	-9.4938097	-9.4291296	9.4938097	9.4291296	1.1921999	-0.45504001	209.33469	791.20441	71.057747	350.66409	144.22516	442.25107	203.38647	789.49365	90.910721	415.52991	108.9137	373.84937	9.5102673	1.8251319	91.459625	163.41292	91.459625	163.41292	2	3	0	0	1.568341	2.2803936	1	1	0	0.72727275	-0.1036	1.3934	18.01075	10.999887	5.2587838	7.7454643	23.862217	0	18.439579	25.385227	0	27.047791	0	35.383869	0	0	0	70.572739	37.736813	0	0	5.2434282	2.22437	3.9953301	23.862217	23.862217	0	10.999887	18.01075	25.385227	0	8.4290028	0	0	37.736813	70.572739	23.698362	7.7454643	0	35.383869	1.2497499	2.0663366	1.2176223	1.7645204	0.61865163	0.28708699	29.1	46.529999	0.91829586	0.68403846	3.5849626	4.4594316	1.4294733	2.2482128	4.7962174	6.6247077	91.459625	163.41292	115.18266	198.09073	87.625	143	108.77003	167.94308	13.566921	2.503756	5.6825762	0	51.916496	109.55946	12.949531	14.708499	19.249496	29.637598	4.6173053	5.1111073	0.20615879	0.23003766	3.0937526	2.86061	1.9276944	2.0033534	1.0172039	1.1049311	0.58424115	0.47816193	0.3019253	0.23604259	0.12104802	0.089371555	0.023477187	0.009937301	0	0	275.875	464.25	152.875	261.25	127	199.75	119.375	179.25	109.375	160.375	85.375	122	29	64.25	11.5	31.75	6.5383482	0.5	6.5192022	2	0.5	1.5	0.5	0.5	0.5	0.70710677	0.70710677	1.118034	-1.8467046	-2.1626208	-1.8396996	-2.1466377	-1.8360082	-2.1210837	-5.8002653	-5.4193163	-5.6671758	-5.3647571	-5.5642829	-5.3303561	1.115465	1.1698717	160.375	170.875	161.875	198.875	94.875	141.75	43	54.875	20.125	21.375	8.25	7.75	1.5	0.75	0	0	0.17814961	0.11138923	0.069109946	0.043235704	1.3469571	1.1539232	1.2558124	1.1115481	1.5146338	1.2038478	1.686355	1.4218197	1.8090171	1.6339142	1.5906721	1.7205881	0.30876905	1.1415124	0.66413158	0.51193792	0.99113613	0.57301962	2.4341803	1.9471911	3.0692322	3.0087571	3.1519494	3.6416967	3.1186779	3.9495811	3.4092491	4.3131318	3.9006975	5.1684556	0	0	1.1625339	1.2708062	212.14436	292.4325	246.625	371.625	525.25	679.375	268.375	343.25	129.875	160.625	53.625	58.375	22.625	22.25	8.25	7.75	1.5	0.75	0	0	364.875	508.5	106.5	144.375	35	18.875	10.625	3.5	2.5	0.875	0	0	0	0	85.105995	152.149	26	150	2	14	26	50
2-pyrrolidinone	3-methoxybenzoic acid	Yes	OP	O=C1NCCC1	O=C(O)c1cc(OC)ccc1	3.8248222	2.1607454	-26206.326	-48327.379	-96502.063	-217159.03	-44.429642	-105.00012	-9.9327898	-9.3951397	9.9327898	9.3951397	1.52703	-0.50316	13.609551	21.820345	241.62013	332.83936	241.62013	332.83936	1	1	1	1	0	0	0	0	1	3	0	6	13	19	1	2	2	5	6	11	3	7	20.454231	27.955736	1.5734024	1.4713545	4	8	0	0	0	7	8	0	1	0	1	3	0	0	0	2.2356269	2.3716021	-2.4219031	-2.2502959	-0.5039835	-0.62943429	0.41262397	0.64335066	2.6072671	2.2220354	-2.524698	-2.2509913	-0.48087785	-0.55103028	0.36757794	0.71053165	2.5895712	2.3467748	-2.1946924	-1.9672123	-0.3041096	-0.42657	0.55134887	0.80596524	2.8609173	2.5173752	9.2704487	11.619656	0	2	0	0.18181819	0	6	13	19	1	1	6	11	2	2	0	2	0	0.18181819	12	12	0	0	4.4057775	8.2675848	3.5295687	6.0731111	2.6213202	4.809401	2.6986706	5.5604777	2.8938468	5.236382	2.161231	3.1114707	1.3535534	2.0713673	1.4082483	2.9663265	0	0	0	0	0.9712525	1.0630498	0.73887861	0.76807731	3	6	11.419573	12.824686	7.8887615	5.3133817	-18.1514	-15.592318	-18.343103	-3.8112648	0.000475249	0.000249591	0	0	8.97E+11	5.04E+11	-1.6925874	-4.885263	8.97E+11	5.04E+11	-10.616255	-9.6909275	2.4075651	3.3902967	4.6026363	16.627472	19.465874	7.932023	-0.19170381	11.781053	-0.84743094	-0.78871047	-0.41714808	-0.46836436	0.053093534	0.071942084	2.0343549	2.054704	-1.1654902	-0.88700759	-0.34246147	-0.39612186	0.016158475	0.15877338	2.0078773	2.1763473	-0.52240324	-0.48330703	-0.21967815	-0.21785948	0.14959785	0.18108861	2.2625525	2.3372076	0.24504514	0.019178271	2.0011773	3.2094586	4.6474586	5.9829812	2.5469499	3.1417384	-0.27458835	1.0063033	-0.27458835	1.2851322	-0.22737682	-1.5992471	0	0	1.0135922	4.400394	2.2958357	4.0868974	0	-0.99604809	14	4.5985265	14	14	1	1.0261482	0	3.2989113	4.1666665	9.090909	1.6326531	4.1326532	0.97959185	2.5	3.1522384	6.5231295	1.1519974	2.8546913	0.64338934	1.6685418	0.60522842	1.6928656	2	3	1	1	0	0	-0.405	1.576	0.00436	-1.40466	3.3725078	2.1354787	-26311.287	-48484.105	-96559.266	-215672.8	-51.712818	-103.76401	-10.28507	-9.2091799	10.28507	9.2091799	1.31565	-0.56172001	2.3251252	4.0819883	0	0.34937301	0.31464759	0.70911866	0.68898523	5	6	1	1	0	2	0	0	0.65623641	1.0925919	-0.65623641	-1.0925919	0.33680174	0.26662898	0.5423854	0.31840932	47.485954	27.206198	0	38.316223	0	0	8.6190128	0	12.949531	10.324173	0	14.708499	0	0	8.701313	36.764713	0	12.254904	0	0	0	0	0	13.566921	13.566921	0.13689101	10.271297	0.70857805	0.7009362	0.24497285	0.44585112	0.14983456	0.14587718	0.29142195	0.2990638	0.75502712	0.55414891	0.14158741	0.1531866	64.806282	114.54204	22.405125	72.857834	13.703812	23.838217	26.653343	48.870888	69.054497	90.555092	12.949531	25.032671	0.33333334	0.5	0.5	1	3.6123884	2.1592958	-23947.609	-45015.559	-93333.883	-212287.98	-48.73769	-103.70963	-9.4938097	-9.4424	9.4938097	9.4424	1.1921999	-0.53454	209.33469	893.9718	71.057747	280.77606	144.22516	614.81659	203.38647	892.35095	90.910721	292.03146	108.9137	600.23785	9.5102673	1.7024596	91.459625	163.41292	91.459625	163.41292	2	3	0	0	1.568341	2.4239707	1	1	0	0.090909094	-0.1036	1.3934	18.01075	10.999887	5.2587838	7.7454643	23.862217	0	18.439579	25.385227	0	27.047791	0	35.383869	0	0	0	70.572739	37.736813	0	0	5.2434282	2.22437	3.9953301	23.862217	23.862217	0	10.999887	18.01075	25.385227	0	8.4290028	0	0	37.736813	70.572739	23.698362	7.7454643	0	35.383869	1.2497499	2.067975	1.2176223	1.7646123	0.61865163	0.28638485	29.1	46.529999	0.91829586	0.68403846	3.5849626	4.4594316	1.4294733	2.4086046	4.7962174	6.6027679	91.459625	163.41292	115.18266	198.09073	87.625	143.125	108.77003	169.26813	13.566921	2.503756	5.6825762	0	51.916496	109.55946	12.949531	14.708499	19.249496	29.637598	4.6173053	4.6526527	0.20615879	0.24250837	3.0937526	2.9091244	1.9276944	2.2161102	1.0172039	1.3343885	0.58424115	0.53487939	0.3019253	0.20117687	0.12104802	0.053149614	0.023477187	0.002084447	0	0	275.875	423.875	152.875	243.25	127	182.875	119.375	156.125	109.375	125.75	85.375	93	29	51.5	11.5	28.5	6.5383482	6.5192022	6.5192022	0.5	0.5	6.5	0.5	0.5	0.5	0.70710677	0.70710677	0.86602539	-1.8467046	-2.1148362	-1.8396996	-2.1107414	-1.8360082	-2.1074567	-5.8002653	-5.2262897	-5.6671758	-5.2119718	-5.5642829	-4.9579058	1.115465	1.1783911	160.375	196.75	161.875	261.125	94.875	170.75	43	56.25	20.125	17.25	8.25	4.5	1.5	0.25	0	0	0.17814961	0.099111415	0.069109946	0.028823059	1.3469571	0.71256977	1.2558124	0.6711812	1.5146338	0.85984683	1.686355	0.99331605	1.8090171	1.0828745	1.5906721	0.97747338	0.30876905	0.56085849	0.66413158	0.28942308	0.99113613	0.50524002	2.4341803	1.1552228	3.0692322	1.7107339	3.1519494	2.5303166	3.1186779	3.8264737	3.4092491	5.054924	3.9006975	5.6704912	0	0	1.1625339	1.2664098	212.14436	296.80362	246.625	375.875	525.25	713	268.375	403.375	129.875	187.375	53.625	59.875	22.625	18.125	8.25	4.5	1.5	0.25	0	0	364.875	516.25	106.5	142.25	35	16.625	10.625	3.625	2.5	0.875	0	0	0	0	85.105995	152.149	26	156	2	13	26	50
2-pyrrolidinone	4-methoxybenzoic acid	No	OP	O=C1NCCC1	O=C(O)c1ccc(OC)cc1	3.8248222	3.5508871	-26206.326	-48328.68	-96502.063	-215069.89	-44.429642	-106.62489	-9.9327898	-9.4773397	9.9327898	9.4773397	1.52703	-0.40463999	13.609551	21.820345	241.62013	333.41901	241.62013	333.41901	1	1	1	1	0	0	0	0	1	3	0	6	13	19	1	2	2	5	6	11	3	7	20.454231	27.955736	1.5734024	1.4713545	4	8	0	0	0	7	8	0	1	0	1	3	0	0	0	2.2356269	2.2813592	-2.4219031	-2.2500479	-0.5039835	-0.63945007	0.41262397	0.65272903	2.6072671	2.2176831	-2.524698	-2.2489605	-0.48087785	-0.53807992	0.36757794	0.69683492	2.5895712	2.3462913	-2.1946924	-1.9663763	-0.3041096	-0.41864678	0.55134887	0.80024457	2.8609173	2.5146284	9.2704487	11.619656	0	2	0	0.18181819	0	6	13	19	1	1	6	11	2	2	0	2	0	0.18181819	12	12	0	0	4.4057775	8.2675848	3.5295687	6.0731111	2.6213202	4.809401	2.6986706	5.5604777	2.8938468	5.236382	2.161231	3.1114707	1.3535534	2.0713673	1.4082483	2.9663265	0	0	0	0	0.9712525	1.0584278	0.73887861	0.76807731	3	7	11.419573	16.575975	7.8887615	5.4562054	-18.1514	-11.712344	-18.343103	0.070090547	0.000475249	0.000192666	0	0	8.97E+11	1.32E+09	-1.6925874	-6.1862235	8.97E+11	1.32E+09	-10.616255	-9.4307775	2.4075651	3.3286722	4.6026363	16.637571	19.465874	7.7208147	-0.19170381	11.782434	-0.84743094	-0.78913039	-0.41714808	-0.45096987	0.053093534	0.083411135	2.0343549	2.0495265	-1.1654902	-0.88680965	-0.34246147	-0.34336516	0.016158475	0.16445385	2.0078773	2.1731272	-0.52240324	-0.48339725	-0.21967815	-0.21605732	0.14959785	0.19305076	2.2625525	2.3327622	0.24504514	0.012564219	2.0011773	3.2090039	4.6474586	6.0659175	2.5469499	3.267777	-0.27458835	0.97750384	-0.27458835	1.2700218	-0.22737682	-1.586045	0	0	1.0135922	4.4141722	2.2958357	4.0887475	0	-0.99350101	14	4.8156781	14	14	1	1.0399863	0	3.0023496	4.1666665	9.090909	1.6326531	4.1326532	0.97959185	2.5	3.1522384	6.5231295	1.1519974	2.8546913	0.64338934	1.6685418	0.60522842	1.6928656	2	3	1	1	0	0	-0.405	1.539	0.00436	-1.40466	3.3725078	3.3272574	-26311.287	-48485.883	-96559.266	-213863.75	-51.712818	-105.30401	-10.28507	-9.2849903	10.28507	9.2849903	1.31565	-0.49022999	2.3251252	4.0819883	0	0.34937301	0.14800239	0.70911866	0.85513669	5	6	1	1	0	2	0	0	0.65623641	1.0896252	-0.65623641	-1.0896252	0.33680174	0.26728249	0.5423854	0.31929502	47.485954	27.206198	0	38.316223	0	0	8.6190128	0	12.949531	10.324173	0	14.708499	0	0	8.701313	49.019615	0	0	0	0	0	0	0	13.566921	13.566921	0.13689101	10.271297	0.70857805	0.7009362	0.24497285	0.44585112	0.14983456	0.14587718	0.29142195	0.2990638	0.75502712	0.55414891	0.14158741	0.1531866	64.806282	114.54204	22.405125	72.857834	13.703812	23.838217	26.653343	48.870888	69.054497	90.555092	12.949531	25.032671	0.33333334	0.42857143	0.5	0.75	3.6123884	3.3044326	-23947.609	-45016.66	-93333.883	-210358.31	-48.73769	-104.63957	-9.4938097	-9.5180998	9.4938097	9.5180998	1.1921999	-0.45664001	209.33469	1021.3279	71.057747	150.92209	144.22516	872.00629	203.38647	1019.7274	90.910721	251.43427	108.9137	768.27417	9.5102673	1.6194813	91.459625	163.41292	91.459625	163.41292	2	4	0	0	1.568341	2.5908844	1	1	0	0.72727275	-0.1036	1.3934	18.01075	10.999887	5.2587838	7.7454643	23.862217	0	18.439579	25.385227	0	27.047791	0	35.383869	0	0	0	70.572739	37.736813	0	0	5.2434282	2.22437	3.9953301	23.862217	23.862217	0	10.999887	18.01075	25.385227	0	8.4290028	0	0	37.736813	70.572739	23.698362	7.7454643	0	35.383869	1.2497499	2.554352	1.2176223	1.3203362	0.61865163	0.28631788	29.1	46.529999	0.91829586	0.68403846	3.5849626	4.4594316	1.4294733	2.5410447	4.7962174	6.5738969	91.459625	163.41292	115.18266	198.09073	87.625	143.75	108.77003	168.82259	13.566921	2.503756	5.6825762	0	51.916496	109.55946	12.949531	14.708499	19.249496	29.637598	4.6173053	5.2732921	0.20615879	0.23011217	3.0937526	2.9489603	1.9276944	2.304764	1.0172039	1.3859372	0.58424115	0.54140872	0.3019253	0.19918504	0.12104802	0.055058561	0.023477187	0.002110697	0	0	275.875	426.75	152.875	246.25	127	185.25	119.375	157.5	109.375	131	85.375	95	29	59.75	11.5	34.375	6.5383482	6.5	6.5192022	0.5	0.5	6.5192022	0.5	0.5	0.5	1.118034	0.70710677	1.2247449	-1.8467046	-2.1016572	-1.8396996	-2.0780852	-1.8360082	-2.0722976	-5.8002653	-5.3577099	-5.6671758	-5.27703	-5.5642829	-4.9581866	1.115465	1.1770983	160.375	212.125	161.875	273.875	94.875	179.5	43	55.375	20.125	16.875	8.25	4.875	1.5	0.25	0	0	0.17814961	0.096491225	0.069109946	0.031746034	1.3469571	0.92673951	1.2558124	0.93176979	1.5146338	1.1992441	1.686355	1.4596764	1.8090171	1.7185616	1.5906721	1.2064549	0.30876905	0.53066885	0.66413158	0.41722259	0.99113613	0.61663437	2.4341803	1.4657971	3.0692322	2.1147196	3.1519494	3.1490932	3.1186779	4.119379	3.4092491	5.5440536	3.9006975	5.786396	0	0	1.1625339	1.265407	212.14436	295.35953	246.625	373.75	525.25	733	268.375	425.375	129.875	194.5	53.625	59.5	22.625	17.875	8.25	5	1.5	0.25	0	0	364.875	520.875	106.5	151.5	35	15	10.625	4.125	2.5	1	0	0.125	0	0	85.105995	152.149	26	162	2	13	26	50
2-pyrrolidinone	2-methylbenzoic acid	No	OP	O=C1NCCC1	O=C(O)c1c(C)cccc1	3.8248222	2.0754995	-26206.326	-40947.34	-96502.063	-183842.44	-44.429642	-74.286819	-9.9327898	-9.7182503	9.9327898	9.7182503	1.52703	-0.42807001	13.609551	21.018345	241.62013	310.29349	241.62013	310.29349	1	1	1	1	0	0	0	0	1	2	0	6	13	18	1	2	2	4	6	10	3	7	20.454231	25.058651	1.5734024	1.3921472	4	8	0	0	0	7	8	0	1	0	1	2	0	0	0	2.2356269	2.4522195	-2.4219031	-2.2797725	-0.5039835	-0.56033242	0.41262397	0.61995232	2.6072671	2.2670164	-2.524698	-2.1894598	-0.48087785	-0.46596941	0.36757794	0.70075631	2.5895712	2.3782842	-2.1946924	-1.9935818	-0.3041096	-0.41206786	0.55134887	0.75466013	2.8609173	2.5643148	9.2704487	9.7036562	0	1	0	0.1	0	6	13	18	1	1	6	10	2	2	0	1	0	0.1	12	11	0	0	4.4057775	7.5604777	3.5295687	5.6648631	2.6213202	4.809401	2.6986706	5.5604777	2.8938468	4.7152143	2.161231	3.0050812	1.3535534	2.5773504	1.4082483	3.5605135	0	0	0	0	0.9712525	1.0085185	0.73887861	0.72640705	3	5	11.419573	19.987438	7.8887615	4.0141187	-18.1514	-7.3988876	-18.343103	6.5214858	0.000475249	2.79E-05	0	0	8.97E+11	3.45E+11	-1.6925874	-2.6635847	8.97E+11	3.45E+11	-10.616255	-8.4712286	2.4075651	3.1056345	4.6026363	16.3368	19.465874	6.3461704	-0.19170381	13.920373	-0.84743094	-0.75107515	-0.41714808	-0.3916522	0.053093534	0.089873739	2.0343549	2.0788174	-1.1654902	-0.85420024	-0.34246147	-0.27715388	0.016158475	0.16344237	2.0078773	2.1849043	-0.52240324	-0.47890645	-0.21967815	-0.20201433	0.14959785	0.19390401	2.2625525	2.3655367	0.24504514	0.024352735	2.0011773	2.2959795	4.6474586	4.9241247	2.5469499	2.0987177	-0.27458835	1.5691592	-0.27458835	1.8346711	-0.22737682	-1.8587286	0	0	1.0135922	4.2130008	2.2958357	3.881639	0	-0.99526489	14	4.6773944	14	14	1	1.0305265	0	3.191117	4.1666665	8.1000004	1.6326531	3.4082839	0.97959185	1.9911112	3.1522384	5.5951948	1.1519974	2.2441437	0.64338934	1.2599444	0.60522842	1.2556422	2	2	1	1	0	0	-0.405	1.8789999	0.00436	-1.8282	3.3725078	2.0656672	-26311.287	-41061.328	-96559.266	-182549.69	-51.712818	-70.775902	-10.28507	-9.61905	10.28507	9.61905	1.31565	-0.42188999	2.3251252	3.9064074	0	0.34937301	0.34902626	0.70911866	0.65637058	5	6	1	1	0	1	0	0	0.65623641	0.8926658	-0.65623641	-0.8926658	0.33680174	0.32653949	0.5423854	0.36685961	47.485954	15.004698	0	17.061544	0	0	8.6190128	0	12.949531	10.324173	0	14.708499	0	0	8.701313	33.211121	0	36.764713	0	0	0	0	0	13.566921	13.566921	0.13689101	7.7675405	0.70857805	0.68757242	0.24497285	0.6152603	0.14983456	0.14375429	0.29142195	0.31242761	0.75502712	0.3847397	0.14158741	0.16867331	64.806282	102.04208	22.405125	91.310295	13.703812	21.334461	26.653343	46.367134	69.054497	57.098915	12.949531	25.032671	0.33333334	0.40000001	0.5	0.66666669	3.6123884	1.8891366	-23947.609	-38253.258	-93333.883	-179469.69	-48.73769	-73.368767	-9.4938097	-9.7938099	9.4938097	9.7938099	1.1921999	-0.37024	209.33469	639.83118	71.057747	222.7169	144.22516	418.83618	203.38647	638.10931	90.910721	279.03186	108.9137	359.04367	9.5102673	1.7556747	91.459625	148.40921	91.459625	148.40921	2	3	0	0	1.568341	2.1678233	1	1	0	0	-0.1036	1.69322	18.01075	0	5.2587838	7.7454643	23.862217	0	18.439579	25.385227	0	30.233366	0	0	0	0	0	70.572739	37.736813	0	0	33.326015	2.22437	3.8138299	23.862217	23.862217	0	0	18.01075	25.385227	0	6.37115	0	0	37.736813	70.572739	23.698362	7.7454643	0	33.326015	1.2497499	1.8932508	1.2176223	1.6978197	0.61865163	0.29544866	29.1	37.299999	0.91829586	0.72192812	3.5849626	4.321928	1.4294733	2.1508632	4.7962174	6.3392239	91.459625	148.40921	115.18266	187.42935	87.625	135	108.77003	157.06467	13.566921	0	5.6825762	0	51.916496	97.059509	12.949531	14.708499	19.249496	27.133842	4.6173053	5.5805168	0.20615879	0.35614181	3.0937526	2.9065828	1.9276944	2.1691134	1.0172039	1.0694467	0.58424115	0.3900691	0.3019253	0.15779102	0.12104802	0.047549129	0.023477187	0.004625205	0	0	275.875	435.875	152.875	246	127	183.125	119.375	158.75	109.375	128.25	85.375	100.75	29	51.875	11.5	24.625	6.5383482	6.5954528	6.5192022	1.118034	0.5	6.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	-1.8467046	-2.0997777	-1.8396996	-2.0973504	-1.8360082	-2.0967	-5.8002653	-5.3786516	-5.6671758	-5.3726673	-5.5642829	-5.1760702	1.115465	1.1370149	160.375	156.375	161.875	206.625	94.875	118.625	43	37.875	20.125	13.375	8.25	4.125	1.5	0.5	0	0	0.17814961	0.079180889	0.069109946	0.026771653	1.3469571	1.176206	1.2558124	1.0688057	1.5146338	1.1692849	1.686355	1.4372983	1.8090171	1.7653873	1.5906721	1.8103273	0.30876905	0.85320377	0.66413158	0.083212785	0.99113613	0.55269569	2.4341803	1.9401083	3.0692322	3.12429	3.1519494	4.0044117	3.1186779	4.4140959	3.4092491	5.0327959	3.9006975	4.9722948	0	0	1.1625339	1.2842474	212.14436	274.18784	246.625	352.125	525.25	636.875	268.375	327.375	129.875	135.25	53.625	41.625	22.625	14.5	8.25	4.25	1.5	0.5	0	0	364.875	480.5	106.5	120.75	35	16.625	10.625	3.75	2.5	1.125	0	0.125	0	0	85.105995	136.14999	26	114	2	12	26	46
2-pyrrolidinone	3-methylbenzoic acid	No	OP	O=C1NCCC1	O=C(O)c1cc(C)ccc1	3.8248222	2.3457303	-26206.326	-40948.426	-96502.063	-180549.94	-44.429642	-75.372688	-9.9327898	-9.7344103	9.9327898	9.7344103	1.52703	-0.41685	13.609551	21.018345	241.62013	317.61407	241.62013	317.61407	1	1	1	1	0	0	0	0	1	2	0	6	13	18	1	2	2	4	6	10	3	7	20.454231	25.058651	1.5734024	1.3921472	4	8	0	0	0	7	8	0	1	0	1	2	0	0	0	2.2356269	2.3725212	-2.4219031	-2.2788603	-0.5039835	-0.58781713	0.41262397	0.63755804	2.6072671	2.2490211	-2.524698	-2.1679499	-0.48087785	-0.49177468	0.36757794	0.69904935	2.5895712	2.3768134	-2.1946924	-1.9890242	-0.3041096	-0.41819134	0.55134887	0.77312249	2.8609173	2.5513504	9.2704487	9.7036562	0	1	0	0.1	0	6	13	18	1	1	6	10	2	2	0	1	0	0.1	12	11	0	0	4.4057775	7.5604777	3.5295687	5.6648631	2.6213202	4.809401	2.6986706	5.5604777	2.8938468	4.6983771	2.161231	2.9990981	1.3535534	2.5713673	1.4082483	3.5436769	0	0	0	0	0.9712525	0.9928897	0.73887861	0.72640705	3	5	11.419573	7.792253	7.8887615	3.9879444	-18.1514	-11.523096	-18.343103	-5.6796594	0.000475249	-1.23E-14	0	0	8.97E+11	8.05E+10	-1.6925874	-2.7728186	8.97E+11	8.05E+10	-10.616255	-9.4918451	2.4075651	3.0237281	4.6026363	11.097814	19.465874	6.4602399	-0.19170381	5.8434367	-0.84743094	-0.75899488	-0.41714808	-0.41007844	0.053093534	0.10367339	2.0343549	2.0669293	-1.1654902	-0.85414499	-0.34246147	-0.29831246	0.016158475	0.1732959	2.0078773	2.1786354	-0.52240324	-0.47910434	-0.21967815	-0.21368495	0.14959785	0.20724915	2.2625525	2.3551476	0.24504514	0.017204659	2.0011773	2.2947936	4.6474586	4.9187646	2.5469499	2.0916965	-0.27458835	1.5755579	-0.27458835	1.8365581	-0.22737682	-1.85755	0	0	1.0135922	4.2130013	2.2958357	3.881639	0	-0.99534577	14	4.6698728	14	14	1	1.03008	0	3.2013936	4.1666665	8.1000004	1.6326531	3.4082839	0.97959185	2.2857144	3.1522384	5.5951948	1.1519974	2.2441437	0.64338934	1.4463648	0.60522842	1.2556422	2	2	1	1	0	0	-0.405	1.918	0.00436	-1.8282	3.3725078	2.2537937	-26311.287	-41063.898	-96559.266	-179690.89	-51.712818	-73.346039	-10.28507	-9.6451597	10.28507	9.6451597	1.31565	-0.52237999	2.3251252	3.902669	0	0.34937301	0.26179397	0.70911866	0.74254757	5	6	1	1	0	1	0	0	0.65623641	0.89071107	-0.65623641	-0.89071107	0.33680174	0.32697934	0.5423854	0.36767191	47.485954	15.004698	0	17.061544	0	0	8.6190128	0	12.949531	10.324173	0	14.708499	0	0	8.701313	45.466026	0	24.509808	0	0	0	0	0	13.566921	13.566921	0.13689101	7.7675405	0.70857805	0.68757242	0.24497285	0.6152603	0.14983456	0.14375429	0.29142195	0.31242761	0.75502712	0.3847397	0.14158741	0.16867331	64.806282	102.04208	22.405125	91.310295	13.703812	21.334461	26.653343	46.367134	69.054497	57.098915	12.949531	25.032671	0.33333334	0.40000001	0.5	0.66666669	3.6123884	2.2536807	-23947.609	-38255.441	-93333.883	-176494	-48.73769	-75.553513	-9.4938097	-9.8126602	9.4938097	9.8126602	1.1921999	-0.49136001	209.33469	729.58112	71.057747	190.58623	144.22516	540.57526	203.38647	728.00079	90.910721	212.19759	108.9137	515.80316	9.5102673	1.5804119	91.459625	148.40921	91.459625	148.40921	2	3	0	0	1.568341	2.3148773	1	1	0	0	-0.1036	1.69322	18.01075	0	5.2587838	7.7454643	23.862217	0	18.439579	25.385227	0	30.233366	0	0	0	0	0	70.572739	37.736813	0	0	33.326015	2.22437	3.8138299	23.862217	23.862217	0	0	18.01075	25.385227	0	6.37115	0	0	37.736813	70.572739	23.698362	7.7454643	0	33.326015	1.2497499	2.249748	1.2176223	1.4591824	0.61865163	0.29509166	29.1	37.299999	0.91829586	0.72192812	3.5849626	4.321928	1.4294733	2.2245147	4.7962174	6.3255587	91.459625	148.40921	115.18266	187.42935	87.625	137.125	108.77003	160.46295	13.566921	0	5.6825762	0	51.916496	97.059509	12.949531	14.708499	19.249496	27.133842	4.6173053	5.4185605	0.20615879	0.24381192	3.0937526	2.8977411	1.9276944	2.0171468	1.0172039	1.1084774	0.58424115	0.46454155	0.3019253	0.19880664	0.12104802	0.048538003	0.023477187	0.005392788	0	0	275.875	426.125	152.875	243.125	127	188.125	119.375	166.625	109.375	148	85.375	105.625	29	55.625	11.5	28.5	6.5383482	0.5	6.5192022	6.5	0.5	6.5192022	0.5	1.118034	0.5	0.5	0.70710677	0.70710677	-1.8467046	-2.0585947	-1.8396996	-2.0443769	-1.8360082	-2.033746	-5.8002653	-5.2037349	-5.6671758	-5.1845617	-5.5642829	-5.1748896	1.115465	1.1645131	160.375	179	161.875	214.125	94.875	140.375	43	46.75	20.125	17.25	8.25	3.875	1.5	0.625	0	0	0.17814961	0.095016614	0.069109946	0.023255814	1.3469571	1.2504904	1.2558124	1.1990354	1.5146338	1.3696629	1.686355	1.6648248	1.8090171	1.8764578	1.5906721	1.6103327	0.30876905	0.91204768	0.66413158	0.55457705	0.99113613	0.66302377	2.4341803	2.1146455	3.0692322	3.0531223	3.1519494	3.6885462	3.1186779	4.0723929	3.4092491	5.2195187	3.9006975	5.391602	0	0	1.1625339	1.2614437	212.14436	284.19815	246.625	358.5	525.25	662.5	268.375	344	129.875	155.25	53.625	50.625	22.625	17.875	8.25	3.875	1.5	0.625	0	0	364.875	483.5	106.5	129.875	35	14.875	10.625	3.875	2.5	0.625	0	0	0	0	85.105995	136.14999	26	117	2	11	26	46
2-pyrrolidinone	4-methylbenzoic acid	Yes	OP	O=C1NCCC1	O=C(O)c1ccc(C)cc1	3.8248222	2.7964301	-26206.326	-40948.895	-96502.063	-179797.78	-44.429642	-75.838829	-9.9327898	-9.8258801	9.9327898	9.8258801	1.52703	-0.46404999	13.609551	21.018345	241.62013	320.60037	241.62013	320.60037	1	1	1	1	0	0	0	0	1	2	0	6	13	18	1	2	2	4	6	10	3	7	20.454231	25.058651	1.5734024	1.3921472	4	8	0	0	0	7	8	0	1	0	1	2	0	0	0	2.2356269	2.3101141	-2.4219031	-2.27864	-0.5039835	-0.60994148	0.41262397	0.6534192	2.6072671	2.2438807	-2.524698	-2.1616442	-0.48087785	-0.51458442	0.36757794	0.71033216	2.5895712	2.3764119	-2.1946924	-1.9878585	-0.3041096	-0.42967278	0.55134887	0.79046726	2.8609173	2.5476093	9.2704487	9.7036562	0	1	0	0.1	0	6	13	18	1	1	6	10	2	2	0	1	0	0.1	12	11	0	0	4.4057775	7.5604777	3.5295687	5.6648631	2.6213202	4.809401	2.6986706	5.5604777	2.8938468	4.6983771	2.161231	2.9990981	1.3535534	2.5713673	1.4082483	3.5436769	0	0	0	0	0.9712525	0.99926603	0.73887861	0.72640705	3	6	11.419573	7.6625547	7.8887615	4.0178943	-18.1514	-11.703471	-18.343103	-5.8218293	0.000475249	4.68E-14	0	0	8.97E+11	1.30E+10	-1.6925874	-2.8278949	8.97E+11	1.30E+10	-10.616255	-9.5515213	2.4075651	2.993613	4.6026363	11.088458	19.465874	6.4728765	-0.19170381	5.8816419	-0.84743094	-0.76092237	-0.41714808	-0.42253673	0.053093534	0.10562832	2.0343549	2.061069	-1.1654902	-0.8541218	-0.34246147	-0.30489099	0.016158475	0.17916173	2.0078773	2.1751938	-0.52240324	-0.47876453	-0.21967815	-0.22336918	0.14959785	0.21619597	2.2625525	2.349946	0.24504514	0.014920024	2.0011773	2.2947257	4.6474586	4.9204535	2.5469499	2.0932884	-0.27458835	1.5752028	-0.27458835	1.8361248	-0.22737682	-1.8569556	0	0	1.0135922	4.2130013	2.2958357	3.881639	0	-0.99534994	14	4.6694822	14	14	1	1.030057	0	3.2019267	4.1666665	8.1000004	1.6326531	3.4082839	0.97959185	2.2857144	3.1522384	5.5951948	1.1519974	2.2441437	0.64338934	1.4463648	0.60522842	1.2556422	2	2	1	1	0	0	-0.405	1.881	0.00436	-1.8282	3.3725078	2.3255525	-26311.287	-41064.078	-96559.266	-178928.86	-51.712818	-73.524628	-10.28507	-9.7383804	10.28507	9.7383804	1.31565	-0.59603	2.3251252	3.902669	0	0.34937301	0.17459813	0.70911866	0.8294971	5	6	1	1	0	1	0	0	0.65623641	0.89049762	-0.65623641	-0.89049762	0.33680174	0.32704854	0.5423854	0.36776012	47.485954	15.004698	0	17.061544	0	0	8.6190128	0	12.949531	10.324173	0	14.708499	0	0	8.701313	43.257484	0	26.718348	0	0	0	0	0	13.566921	13.566921	0.13689101	7.7675405	0.70857805	0.68757242	0.24497285	0.6152603	0.14983456	0.14375429	0.29142195	0.31242761	0.75502712	0.3847397	0.14158741	0.16867331	64.806282	102.04208	22.405125	91.310295	13.703812	21.334461	26.653343	46.367134	69.054497	57.098915	12.949531	25.032671	0.33333334	0.5	0.5	1	3.6123884	2.6035209	-23947.609	-38255.641	-93333.883	-175803.05	-48.73769	-75.754318	-9.4938097	-9.8654499	9.4938097	9.8654499	1.1921999	-0.52181	209.33469	773.37054	71.057747	134.75313	144.22516	640.19769	203.38647	771.79022	90.910721	252.89268	108.9137	518.8974	9.5102673	1.5804119	91.459625	148.40921	91.459625	148.40921	2	3	0	0	1.568341	2.3833344	1	1	0	0	-0.1036	1.69322	18.01075	0	5.2587838	7.7454643	23.862217	0	18.439579	25.385227	0	30.233366	0	0	0	0	0	70.572739	37.736813	0	0	33.326015	2.22437	3.8138299	23.862217	23.862217	0	0	18.01075	25.385227	0	6.37115	0	0	37.736813	70.572739	23.698362	7.7454643	0	33.326015	1.2497499	2.4158368	1.2176223	1.2841228	0.61865163	0.29508856	29.1	37.299999	0.91829586	0.72192812	3.5849626	4.321928	1.4294733	2.3442218	4.7962174	6.3056221	91.459625	148.40921	115.18266	187.42935	87.625	136.25	108.77003	159.22061	13.566921	0	5.6825762	0	51.916496	97.059509	12.949531	14.708499	19.249496	27.133842	4.6173053	5.8408322	0.20615879	0.2500667	3.0937526	2.9188821	1.9276944	2.0845656	1.0172039	1.1145234	0.58424115	0.45748779	0.3019253	0.19994889	0.12104802	0.043704011	0.023477187	0.007484135	0	0	275.875	432.375	152.875	246.25	127	187.75	119.375	165.625	109.375	146.875	85.375	107.5	29	59.75	11.5	30.25	6.5383482	0.5	6.5192022	6.5	0.5	6.5192022	0.5	1	0.5	0.5	0.70710677	1.118034	-1.8467046	-2.0467517	-1.8396996	-2.0392938	-1.8360082	-2.0254707	-5.8002653	-5.25459	-5.6671758	-5.2545552	-5.5642829	-5.1517811	1.115465	1.1657606	160.375	186.75	161.875	220.75	94.875	140.5	43	46.625	20.125	16.875	8.25	3.25	1.5	0.875	0	0	0.17814961	0.095872171	0.069109946	0.020377358	1.3469571	1.2561911	1.2558124	1.2327484	1.5146338	1.5230179	1.686355	1.818468	1.8090171	2.0462432	1.5906721	1.5046934	0.30876905	0.83231711	0.66413158	0.59155208	0.99113613	0.71614516	2.4341803	2.1535623	3.0692322	3.2272201	3.1519494	3.9904416	3.1186779	4.3184867	3.4092491	5.2282104	3.9006975	5.6099572	0	0	1.1625339	1.2577461	212.14436	283.44354	246.625	356.5	525.25	671.125	268.375	351.5	129.875	154.625	53.625	50.375	22.625	18	8.25	3.375	1.5	0.875	0	0	364.875	484.375	106.5	130.75	35	14.125	10.625	3.75	2.5	1.125	0	0.125	0	0	85.105995	136.14999	26	120	2	11	26	46
2-pyrrolidinone	2-nitrobenzamide	Yes	OP	O=C1NCCC1	O=[N+]([O-])c1c(C(=O)N)cccc1	3.8248222	6.6256027	-26206.326	-54203.668	-96502.063	-251577.67	-44.429642	-6.9549298	-9.9327898	-10.74602	9.9327898	10.74602	1.52703	-1.1318901	13.609551	20.926758	241.62013	322.53464	241.62013	322.53464	1	1	1	1	0	0	0	0	1	1	0	6	13	18	1	1	2	2	6	12	3	7	20.454231	33.142502	1.5734024	1.8412502	4	7	0	0	0	7	6	0	1	2	1	3	0	0	0	2.2356269	2.5854459	-2.4219031	-2.1676178	-0.5039835	-0.58470666	0.41262397	0.64413494	2.6072671	2.2776952	-2.524698	-2.4576108	-0.48087785	-0.50321871	0.36757794	0.70968896	2.5895712	2.3234222	-2.1946924	-1.8986244	-0.3041096	-0.43669635	0.55134887	0.78885633	2.8609173	2.5275078	9.2704487	8.1132421	0	2	0	0.16666667	0	6	13	18	1	2	6	12	2	2	0	2	0	0.16666667	12	10	0	0	4.4057775	9.1378279	3.5295687	6.0587096	2.6213202	3.809401	2.6986706	4.5604777	2.8938468	5.6258979	2.161231	3.1589048	1.3535534	2.0773504	1.4082483	2.9831634	0	0	0	0	0.9712525	1.1898729	0.73887861	0.86057937	3	5	11.419573	14.293278	7.8887615	5.4124789	-18.1514	-16.835554	-18.343103	-5.8081474	0.000475249	0.000129204	0	0	8.97E+11	2.29E+09	-1.6925874	-3.4751968	8.97E+11	2.29E+09	-10.616255	-17.98315	2.4075651	3.9738874	4.6026363	12.146917	19.465874	10.71493	-0.19170381	11.027407	-0.84743094	-0.8160646	-0.41714808	-0.44559866	0.053093534	0.090237387	2.0343549	2.1032467	-1.1654902	-1.3703469	-0.34246147	-0.27061343	0.016158475	0.16303998	2.0078773	2.1583867	-0.52240324	-0.49122706	-0.21967815	-0.20506467	0.14959785	0.22058716	2.2625525	2.3523178	0.24504514	0.044073656	2.0011773	4.7687407	4.6474586	7.1835566	2.5469499	2.3787475	-0.27458835	1.1213793	-0.27458835	1.1213793	-0.22737682	-1.890115	0	0	1.0135922	5.4585238	2.2958357	4.2686186	0	0	14	14	14	14	1	1	0	0	4.1666665	10.083333	1.6326531	4.296875	0.97959185	2.4930749	3.1522384	6.4012899	1.1519974	2.5998101	0.64338934	1.4517874	0.60522842	1.3868449	2	5	1	2	0	0	-0.405	0.78200001	0.00436	-2.4272299	3.3725078	6.4592452	-26311.287	-54342.645	-96559.266	-249873.31	-51.712818	3.5044701	-10.28507	-10.57882	10.28507	10.57882	1.31565	-1.26643	2.3251252	4.1123996	1	0.34937301	0.49915338	0.70911866	0.57900065	5	6	1	1	0	2	0	0	0.65623641	1.308681	-0.65623641	-1.308681	0.33680174	0.21652886	0.5423854	0.27942193	47.485954	12.254904	0	21.089579	0	2.2085397	8.6190128	17.238026	12.949531	0	0	19.649082	0	0	8.701313	12.254904	0	24.509808	0	0	0	0	0	13.566921	47.497971	0.13689101	6.6511192	0.70857805	0.54823142	0.24497285	0.5565449	0.14983456	0.33148324	0.29142195	0.45176858	0.75502712	0.44345507	0.14158741	0.12028533	64.806282	89.555756	22.405125	90.913803	13.703812	54.14909	26.653343	73.798172	69.054497	72.440132	12.949531	19.649082	0.33333334	0.40000001	0.5	0.66666669	3.6123884	6.2563767	-23947.609	-48984.035	-93333.883	-243008.92	-48.73769	-19.508221	-9.4938097	-10.04003	9.4938097	10.04003	1.1921999	-1.21279	209.33469	851.1109	71.057747	408.85794	144.22516	474.26108	203.38647	819.10278	90.910721	407.45297	108.9137	407.30618	9.5102673	36.351753	91.459625	163.35393	91.459625	163.35393	2	3	0	1	1.568341	2.2633994	1	1	0	0.083333336	-0.1036	0.69370002	18.01075	32.897186	5.2587838	12.344399	23.862217	0	18.439579	50.935009	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	0	2.7567475	2.22437	4.1614299	23.862217	30.947832	0	0	18.01075	50.935009	0	3.185575	0	35.653934	37.736813	70.572739	23.698362	5.2587838	0	0	1.2497499	1.9847109	1.2176223	1.6159436	0.61865163	0.41666481	29.1	88.910004	0.91829586	0.65002245	3.5849626	4.5849624	1.4294733	2.2819316	4.7962174	6.8899331	91.459625	163.35393	115.18266	193.05133	87.625	139.625	108.77003	166.9099	13.566921	13.566921	5.6825762	17.742489	51.916496	76.170105	12.949531	46.880581	19.249496	31.30941	4.6173053	5.0558538	0.20615879	0.123343	3.0937526	2.9921572	1.9276944	2.4681861	1.0172039	1.6658821	0.58424115	0.87965935	0.3019253	0.38592207	0.12104802	0.1280261	0.023477187	0.044424273	0	0.010351541	275.875	428.5	152.875	229.875	127	165.25	119.375	140	109.375	117.25	85.375	91.75	29	54	11.5	27.625	6.5383482	1.8708287	6.5192022	0.5	0.5	1.5	0.5	0.70710677	0.5	0.5	0.70710677	0.5	-1.8467046	-2.2940843	-1.8396996	-2.2879503	-1.8360082	-2.2837274	-5.8002653	-6.5603542	-5.6671758	-6.4750438	-5.5642829	-6.4028258	1.115465	1.168588	160.375	160.875	161.875	221.625	94.875	192.75	43	84.375	20.125	29.5	8.25	10.25	1.5	3.75	0	0.875	0.17814961	0.22163388	0.069109946	0.08392857	1.3469571	1.5142655	1.2558124	1.5502462	1.5146338	1.7583662	1.686355	2.0697594	1.8090171	2.3855202	1.5906721	2.4948964	0.30876905	1.5629469	0.66413158	0.85627556	0.99113613	0.60167998	2.4341803	1.5141116	3.0692322	2.1461599	3.1519494	2.6936998	3.1186779	3.3766644	3.4092491	4.0972476	3.9006975	5.150949	0	4.9618278	1.1625339	1.2784475	212.14436	294.98669	246.625	377.125	525.25	801.875	268.375	509.625	129.875	278	53.625	108.25	22.625	36.625	8.25	11.75	1.5	3.75	0	0.875	364.875	641	106.5	288	35	85.25	10.625	23.875	2.5	7.125	0	1.5	0	0	85.105995	166.136	26	188	2	16	26	56
2-pyrrolidinone	3-nitrobenzamide	Yes	OP	O=C1NCCC1	O=[N+]([O-])c1cc(C(=O)N)ccc1	3.8248222	1.6988782	-26206.326	-54207.766	-96502.063	-243884.5	-44.429642	-11.21342	-9.9327898	-10.84908	9.9327898	10.84908	1.52703	-1.3331	13.609551	20.926758	241.62013	323.77954	241.62013	323.77954	1	1	1	1	0	0	0	0	1	1	0	6	13	18	1	1	2	2	6	12	3	7	20.454231	33.142502	1.5734024	1.8412502	4	7	0	0	0	7	6	0	1	2	1	3	0	0	0	2.2356269	2.4419808	-2.4219031	-2.173847	-0.5039835	-0.62150639	0.41262397	0.67570043	2.6072671	2.25317	-2.524698	-2.4579301	-0.48087785	-0.55475259	0.36757794	0.71831417	2.5895712	2.3223822	-2.1946924	-1.8940754	-0.3041096	-0.46047983	0.55134887	0.82815611	2.8609173	2.5200059	9.2704487	8.1132421	0	2	0	0.16666667	0	6	13	18	1	2	6	12	2	2	0	2	0	0.16666667	12	10	0	0	4.4057775	9.1378279	3.5295687	6.0587096	2.6213202	3.809401	2.6986706	4.5604777	2.8938468	5.6090608	2.161231	3.1529217	1.3535534	2.0713673	1.4082483	2.9663265	0	0	0	0	0.9712525	1.1782695	0.73887861	0.86057937	3	6	11.419573	24.679375	7.8887615	5.3885832	-18.1514	-0.70969123	-18.343103	8.9730453	0.000475249	4.72E-14	0	0	8.97E+11	2.36E+12	-1.6925874	-2.6661816	8.97E+11	2.36E+12	-10.616255	-14.872872	2.4075651	3.9061027	4.6026363	7.9298868	19.465874	6.411644	-0.19170381	9.6827364	-0.84743094	-0.81673664	-0.41714808	-0.45229775	0.053093534	0.10782415	2.0343549	2.0880406	-1.1654902	-1.3703321	-0.34246147	-0.30003044	0.016158475	0.17246847	2.0078773	2.1528516	-0.52240324	-0.49124217	-0.21967815	-0.21768905	0.14959785	0.22797954	2.2625525	2.3436308	0.24504514	0	2.0011773	4.8324347	4.6474586	7.4588933	2.5469499	2.7959349	-0.27458835	1.0204688	-0.27458835	1.0204688	-0.22737682	-1.8200525	0	0	1.0135922	5.452817	2.2958357	4.2678523	0	0	14	14	14	14	1	1	0	0	4.1666665	10.083333	1.6326531	4.296875	0.97959185	2.7777777	3.1522384	6.4012899	1.1519974	2.5998101	0.64338934	1.6175778	0.60522842	1.3868449	2	5	1	2	0	0	-0.405	0.82099998	0.00436	-2.4272299	3.3725078	4.3118911	-26311.287	-54342.438	-96559.266	-242604.73	-51.712818	3.4693201	-10.28507	-10.63514	10.28507	10.63514	1.31565	-1.46163	2.3251252	4.1086617	1	0.34937301	0.24669982	0.70911866	0.75330019	5	6	1	1	0	2	0	0	0.65623641	1.2539902	-0.65623641	-1.2539902	0.33680174	0.21679081	0.5423854	0.2917538	47.485954	26.718348	0	21.089579	0	0	8.6190128	17.238026	12.949531	12.949531	0	6.6995511	0	0	8.701313	12.254904	0	12.254904	0	0	0	0	0	13.566921	47.497971	0.13689101	6.6511192	0.70857805	0.54823142	0.24497285	0.48152435	0.14983456	0.33148324	0.29142195	0.45176858	0.75502712	0.51847565	0.14158741	0.12028533	64.806282	89.555756	22.405125	78.658897	13.703812	54.14909	26.653343	73.798172	69.054497	84.69503	12.949531	19.649082	0.33333334	0.5	0.5	1	3.6123884	1.7068863	-23947.609	-48986.438	-93333.883	-236079.95	-48.73769	-22.33033	-9.4938097	-10.13313	9.4938097	10.13313	1.1921999	-1.4018	209.33469	1092.3618	71.057747	269.48547	144.22516	822.8764	203.38647	1092.3618	90.910721	646.61633	108.9137	445.74557	9.5102673	0	91.459625	163.35393	91.459625	163.35393	2	3	0	1	1.568341	2.5641971	1	1	0	0.83333331	-0.1036	0.69370002	18.01075	32.897186	5.2587838	12.344399	23.862217	0	18.439579	50.935009	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	0	2.7567475	2.22437	4.1614299	23.862217	30.947832	0	0	18.01075	50.935009	0	3.185575	0	35.653934	37.736813	70.572739	23.698362	5.2587838	0	0	1.2497499	2.1412246	1.2176223	1.5986793	0.61865163	0	29.1	88.910004	0.91829586	0.65002245	3.5849626	4.5849624	1.4294733	2.4735358	4.7962174	6.8644905	91.459625	163.35393	115.18266	193.05133	87.625	141	108.77003	166.01479	13.566921	13.566921	5.6825762	17.742489	51.916496	76.170105	12.949531	46.880581	19.249496	31.30941	4.6173053	3.694813	0.20615879	0.1511718	3.0937526	3.0448763	1.9276944	2.6669593	1.0172039	1.9885854	0.58424115	0.75326246	0.3019253	0.33807263	0.12104802	0.13816914	0.023477187	0.053839933	0	0.010915558	275.875	475.625	152.875	274.75	127	193.25	119.375	153	109.375	122.875	85.375	99.375	29	74.375	11.5	50.125	6.5383482	0.5	6.5192022	0.5	0.5	0.70710677	0.5	0.5	0.5	0.70710677	0.70710677	0.5	-1.8467046	-2.3575728	-1.8396996	-2.3566287	-1.8360082	-2.3411868	-5.8002653	-6.4468808	-5.6671758	-6.4282165	-5.5642829	-6.37819	1.115465	1.1805631	160.375	194.25	161.875	262.125	94.875	204.875	43	71.375	20.125	27.5	8.25	10.875	1.5	4.125	0	0.875	0.17814961	0.17464425	0.069109946	0.080065362	1.3469571	0.57567871	1.2558124	0.5267629	1.5146338	0.5408482	1.686355	0.61664093	1.8090171	0.73467475	1.5906721	0.62274456	0.30876905	0.22062442	0.66413158	0.32326806	0.99113613	0.50560689	2.4341803	0.78861183	3.0692322	1.1112779	3.1519494	2.2359369	3.1186779	3.1721296	3.4092491	4.4620953	3.9006975	4.9775376	0	5.9688025	1.1625339	1.2664576	212.14436	298.47034	246.625	378	525.25	851.875	268.375	552.25	129.875	288	53.625	93.125	22.625	33.75	8.25	12.25	1.5	4.125	0	0.875	364.875	657.625	106.5	290.125	35	83.125	10.625	21.75	2.5	6.25	0	1.375	0	0	85.105995	166.136	26	197	2	15	26	56
2-pyrrolidinone	4-nitrobenzamide	Yes	OP	O=C1NCCC1	O=[N+]([O-])c1ccc(C(=O)N)cc1	3.8248222	4.8000274	-26206.326	-54207.488	-96502.063	-241813.5	-44.429642	-10.93392	-9.9327898	-10.79514	9.9327898	10.79514	1.52703	-1.4876699	13.609551	20.926758	241.62013	324.35437	241.62013	324.35437	1	1	1	1	0	0	0	0	1	1	0	6	13	18	1	1	2	2	6	12	3	7	20.454231	33.142502	1.5734024	1.8412502	4	7	0	0	0	7	6	0	1	2	1	3	0	0	0	2.2356269	2.3313606	-2.4219031	-2.1757815	-0.5039835	-0.64740723	0.41262397	0.69959992	2.6072671	2.2460606	-2.524698	-2.4579799	-0.48087785	-0.56862271	0.36757794	0.73025155	2.5895712	2.3220718	-2.1946924	-1.8926876	-0.3041096	-0.48018011	0.55134887	0.85949534	2.8609173	2.5178497	9.2704487	8.1132421	0	2	0	0.16666667	0	6	13	18	1	2	6	12	2	2	0	2	0	0.16666667	12	10	0	0	4.4057775	9.1378279	3.5295687	6.0587096	2.6213202	3.809401	2.6986706	4.5604777	2.8938468	5.6090608	2.161231	3.1529217	1.3535534	2.0713673	1.4082483	2.9663265	0	0	0	0	0.9712525	1.1761841	0.73887861	0.86057937	3	7	11.419573	30.504381	7.8887615	5.3559251	-18.1514	5.5444455	-18.343103	15.26415	0.000475249	9.53E-15	0	0	8.97E+11	7.41E+09	-1.6925874	-2.7887733	8.97E+11	7.41E+09	-10.616255	-15.445604	2.4075651	3.9600785	4.6026363	7.9010439	19.465874	5.9242277	-0.19170381	9.7197046	-0.84743094	-0.81670791	-0.41714808	-0.4464919	0.053093534	0.11016829	2.0343549	2.0816998	-1.1654902	-1.37033	-0.34246147	-0.30069253	0.016158475	0.17799145	2.0078773	2.1499765	-0.52240324	-0.49113113	-0.21967815	-0.22696163	0.14959785	0.23406	2.2625525	2.3393211	0.24504514	0	2.0011773	4.8434176	4.6474586	7.5103564	2.5469499	2.8808727	-0.27458835	1.0043944	-0.27458835	1.0043944	-0.22737682	-1.8078282	0	0	1.0135922	5.4564285	2.2958357	4.2683372	0	0	14	14	14	14	1	1	0	0	4.1666665	10.083333	1.6326531	4.296875	0.97959185	2.7777777	3.1522384	6.4012899	1.1519974	2.5998101	0.64338934	1.6175778	0.60522842	1.3868449	2	5	1	2	0	0	-0.405	0.78399998	0.00436	-2.4272299	3.3725078	4.4349551	-26311.287	-54344.547	-96559.266	-240511.95	-51.712818	1.3591599	-10.28507	-10.57996	10.28507	10.57996	1.31565	-1.35111	2.3251252	4.1086617	1	0.34937301	0.13974147	0.70911866	0.86025852	5	6	1	1	0	2	0	0	0.65623641	1.2364148	-0.65623641	-1.2364148	0.33680174	0.21931531	0.5423854	0.29590288	47.485954	26.718348	0	21.089579	0	0	8.6190128	17.238026	12.949531	12.949531	0	6.6995511	0	0	8.701313	24.509808	0	0	0	0	0	0	0	13.566921	47.497971	0.13689101	6.6511192	0.70857805	0.54823142	0.24497285	0.48152435	0.14983456	0.33148324	0.29142195	0.45176858	0.75502712	0.51847565	0.14158741	0.12028533	64.806282	89.555756	22.405125	78.658897	13.703812	54.14909	26.653343	73.798172	69.054497	84.69503	12.949531	19.649082	0.33333334	0.42857143	0.5	0.75	3.6123884	4.4665523	-23947.609	-48985.449	-93333.883	-233897.09	-48.73769	-21.339161	-9.4938097	-10.20824	9.4938097	10.20824	1.1921999	-1.60325	209.33469	1222.7729	71.057747	170.87209	144.22516	1051.9009	203.38647	1222.7729	90.910721	352.40723	108.9137	870.36572	9.5102673	0	91.459625	163.35393	91.459625	163.35393	2	4	0	1	1.568341	2.7129455	1	1	0	0.083333336	-0.1036	0.69370002	18.01075	32.897186	5.2587838	12.344399	23.862217	0	18.439579	50.935009	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	0	2.7567475	2.22437	4.1614299	23.862217	30.947832	0	0	18.01075	50.935009	0	3.185575	0	35.653934	37.736813	70.572739	23.698362	5.2587838	0	0	1.2497499	2.401618	1.2176223	1.3493451	0.61865163	0	29.1	88.910004	0.91829586	0.65002245	3.5849626	4.5849624	1.4294733	2.6133058	4.7962174	6.8320513	91.459625	163.35393	115.18266	193.05133	87.625	141.25	108.77003	164.69667	13.566921	13.566921	5.6825762	17.742489	51.916496	76.170105	12.949531	46.880581	19.249496	31.30941	4.6173053	3.5784836	0.20615879	0.16889441	3.0937526	3.1004405	1.9276944	2.827431	1.0172039	2.2697856	0.58424115	0.70395321	0.3019253	0.27885354	0.12104802	0.09179344	0.023477187	0.040896963	0	0.007388825	275.875	465.875	152.875	272.5	127	188.875	119.375	143.25	109.375	110.375	85.375	86.625	29	71.375	11.5	52.5	6.5383482	0.5	6.5192022	0.5	0.5	1	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-1.8467046	-2.3218033	-1.8396996	-2.3133585	-1.8360082	-2.3071356	-5.8002653	-6.5177035	-5.6671758	-6.3663292	-5.5642829	-6.2670679	1.115465	1.180208	160.375	196.25	161.875	284.5	94.875	231.75	43	61.625	20.125	22.25	8.25	7	1.5	2.875	0	0.75	0.17814961	0.1482462	0.069109946	0.05322862	1.3469571	0.46934873	1.2558124	0.40426195	1.5146338	0.34260961	1.686355	0.26820734	1.8090171	0.24410039	1.5906721	0.33411768	0.30876905	0.30066925	0.66413158	0.34473112	0.99113613	0.38709337	2.4341803	0.38656434	3.0692322	0.47702849	3.1519494	1.8248966	3.1186779	3.3124638	3.4092491	5.7887697	3.9006975	6.4371548	0	6.2822728	1.1625339	1.2640395	212.14436	297.06348	246.625	375.5	525.25	879	268.375	598.375	129.875	310.875	53.625	80.875	22.625	28	8.25	7.625	1.5	2.875	0	0.75	364.875	682.75	106.5	313.875	35	79.125	10.625	19.25	2.5	5.75	0	0.625	0	0	85.105995	166.136	26	206	2	15	26	56
2-pyrrolidinone	2-hydroxybenzamide	Yes	OP	O=C1NCCC1	O=C(N)c1c(O)cccc1	3.8248222	3.8896804	-26206.326	-42444.27	-96502.063	-186099.22	-44.429642	-62.451	-9.9327898	-9.2981997	9.9327898	9.2981997	1.52703	-0.26249	13.609551	19.691551	241.62013	304.73099	241.62013	304.73099	1	1	1	1	0	0	0	0	1	2	0	6	13	17	1	2	2	4	6	10	3	6	20.454231	28.183899	1.5734024	1.6578765	4	7	0	0	0	7	7	0	1	1	1	2	0	0	0	2.2356269	2.4522195	-2.4219031	-2.2027767	-0.5039835	-0.65055907	0.41262397	0.69603491	2.6072671	2.2059813	-2.524698	-2.4557157	-0.48087785	-0.58408511	0.36757794	0.73457515	2.5895712	2.3302615	-2.1946924	-1.8849934	-0.3041096	-0.47917178	0.55134887	0.85186768	2.8609173	2.5167747	9.2704487	7.950449	0	1	0	0.1	0	6	13	17	1	1	6	10	2	2	0	1	0	0.1	12	10	0	0	4.4057775	7.5604777	3.5295687	5.2422132	2.6213202	3.809401	2.6986706	4.5604777	2.8938468	4.7152143	2.161231	2.7937562	1.3535534	2.0773504	1.4082483	2.9831634	0	0	0	0	0.9712525	1.0745387	0.73887861	0.77186263	3	5	11.419573	2.1701744	7.8887615	3.8158994	-18.1514	-18.695351	-18.343103	-14.114732	0.000475249	-9.68E-08	0	0	8.97E+11	6.13E+11	-1.6925874	-1.8096623	8.97E+11	6.13E+11	-10.616255	-14.03807	2.4075651	4.2734489	4.6026363	10.281421	19.465874	8.1955576	-0.19170381	4.5806184	-0.84743094	-0.81692779	-0.41714808	-0.45078516	0.053093534	0.11772886	2.0343549	2.0157318	-1.1654902	-1.3703424	-0.34246147	-0.31586617	0.016158475	0.16726157	2.0078773	2.1292465	-0.52240324	-0.43142635	-0.21967815	-0.22720179	0.14959785	0.24721609	2.2625525	2.3062906	0.24504514	0.033031844	2.0011773	2.7533557	4.6474586	8.1365528	2.5469499	1.5079808	-0.27458835	0.55775636	-0.27458835	0.54074097	-0.22737682	-1.0849361	0	0	1.0135922	4.4700727	2.2958357	3.7937014	0	-0.17911328	14	7.6611552	14	14	1	1.6000682	0	0.11766513	4.1666665	8.1000004	1.6326531	3.4082839	0.97959185	1.9911112	3.1522384	5.2554688	1.1519974	2.0894046	0.64338934	1.1643749	0.60522842	1.09808	2	3	1	3	0	0	-0.405	0.53899997	0.00436	-1.27505	3.3725078	3.0096235	-26311.287	-42560.477	-96559.266	-185013.75	-51.712818	-61.48032	-10.28507	-9.22682	10.28507	9.22682	1.31565	-0.25106999	2.3251252	3.7460229	0	0.34937301	0.34968573	0.70911866	0.70147949	5	6	1	1	0	1	0	0	0.65623641	1.1908956	-0.65623641	-1.1908956	0.33680174	0.21159612	0.5423854	0.3071546	47.485954	0	0	27.728603	0	0	8.6190128	17.238026	12.949531	10.324173	0	12.949531	0	0	8.701313	24.509808	0	24.509808	0	0	0	0	0	13.566921	13.566921	0.13689101	14.418659	0.70857805	0.64708531	0.24497285	0.53017259	0.14983456	0.19267774	0.29142195	0.35291472	0.75502712	0.46982741	0.14158741	0.16023697	64.806282	93.986244	22.405125	77.005196	13.703812	27.98558	26.653343	51.259285	69.054497	68.240334	12.949531	23.273705	0.33333334	0.40000001	0.5	0.66666669	3.6123884	3.7320609	-23947.609	-38898.391	-93333.883	-181160.22	-48.73769	-60.322788	-9.4938097	-9.3098297	9.4938097	9.3098297	1.1921999	-0.30709001	209.33469	631.0509	71.057747	215.16501	144.22516	431.62714	203.38647	615.30969	90.910721	245.57936	108.9137	367.08542	9.5102673	18.386112	91.459625	145.24553	91.459625	145.24553	2	3	0	0	1.568341	2.1451285	1	1	0	0.80000001	-0.1036	0.49110001	18.01075	58.282413	5.2587838	5.2587838	23.862217	0	18.439579	0	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	0	5.2434282	2.22437	3.6624701	23.862217	23.862217	0	25.385227	18.01075	0	0	8.4290028	0	32.897186	37.736813	70.572739	23.698362	5.2587838	0	0	1.2497499	2.0326231	1.2176223	1.4519049	0.61865163	0.36942244	29.1	63.32	0.91829586	0.72192812	3.5849626	4.321928	1.4294733	2.1508632	4.7962174	6.3392239	91.459625	145.24553	115.18266	177.67151	87.625	127.625	108.77003	151.4581	13.566921	13.566921	5.6825762	17.742489	51.916496	73.901039	12.949531	12.949531	19.249496	44.876331	4.6173053	4.5806756	0.20615879	0.12456848	3.0937526	3.0559583	1.9276944	2.4315512	1.0172039	1.4358132	0.58424115	0.78242755	0.3019253	0.39143828	0.12104802	0.14135075	0.023477187	0.045144577	0	0.010051499	275.875	376.75	152.875	211.125	127	154	119.375	135.75	109.375	117.625	85.375	95.25	29	53.125	11.5	23.5	6.5383482	0.5	6.5192022	0.5	0.5	0.70710677	0.5	0.5	0.5	0.70710677	0.70710677	0.5	-1.8467046	-2.2211437	-1.8396996	-2.2143619	-1.8360082	-2.207124	-5.8002653	-6.5745268	-5.6671758	-6.5252652	-5.5642829	-6.4645014	1.115465	1.1542665	160.375	170.375	161.875	202	94.875	137.5	43	64.75	20.125	27.875	8.25	9.75	1.5	3.375	0	0.875	0.17814961	0.22808442	0.069109946	0.080110498	1.3469571	1.462903	1.2558124	1.3723232	1.5146338	1.568203	1.686355	1.8491687	1.8090171	2.0280559	1.5906721	1.9423763	0.30876905	1.0128306	0.66413158	0.58150959	0.99113613	0.67278636	2.4341803	1.6649978	3.0692322	2.3938844	3.1519494	2.7805481	3.1186779	3.0448198	3.4092491	3.8510437	3.9006975	5.2324581	0	5.078651	1.1625339	1.2449766	212.14436	269.58337	246.625	335.625	525.25	728.75	268.375	437.5	129.875	221.375	53.625	91	22.625	35.125	8.25	10.875	1.5	3.375	0	0.875	364.875	558.375	106.5	235.5	35	83.875	10.625	26.25	2.5	7.25	0	1.125	0	0	85.105995	137.138	26	114	2	12	26	46
2-pyrrolidinone	4-hydroxybenzamide	Yes	OP	O=C1NCCC1	O=C(N)c1ccc(O)cc1	3.8248222	2.4667902	-26206.326	-42442.207	-96502.063	-181896.86	-44.429642	-60.39048	-9.9327898	-9.4400101	9.9327898	9.4400101	1.52703	-0.2448	13.609551	19.691551	241.62013	304.56046	241.62013	304.56046	1	1	1	1	0	0	0	0	1	2	0	6	13	17	1	2	2	4	6	10	3	6	20.454231	28.183899	1.5734024	1.6578765	4	7	0	0	0	7	7	0	1	1	1	2	0	0	0	2.2356269	2.3101141	-2.4219031	-2.201519	-0.5039835	-0.66262192	0.41262397	0.69965345	2.6072671	2.1946325	-2.524698	-2.4577262	-0.48087785	-0.59936774	0.36757794	0.76334256	2.5895712	2.3288004	-2.1946924	-1.8815364	-0.3041096	-0.48963791	0.55134887	0.8535735	2.8609173	2.5106704	9.2704487	7.950449	0	1	0	0.1	0	6	13	17	1	1	6	10	2	2	0	1	0	0.1	12	10	0	0	4.4057775	7.5604777	3.5295687	5.2422132	2.6213202	3.809401	2.6986706	4.5604777	2.8938468	4.6983771	2.161231	2.7877734	1.3535534	2.0713673	1.4082483	2.9663265	0	0	0	0	0.9712525	1.0651495	0.73887861	0.77186263	3	6	11.419573	1.1548611	7.8887615	3.8026736	-18.1514	-19.90638	-18.343103	-14.8869	0.000475249	-9.10E-15	0	0	8.97E+11	4.59E+09	-1.6925874	-1.9877877	8.97E+11	4.59E+09	-10.616255	-16.98628	2.4075651	4.3589072	4.6026363	6.0690908	19.465874	7.8801799	-0.19170381	5.0194798	-0.84743094	-0.81690359	-0.41714808	-0.46728563	0.053093534	0.1303679	2.0343549	2.0074322	-1.1654902	-1.3703295	-0.34246147	-0.33330122	0.016158475	0.16353467	2.0078773	2.1231315	-0.52240324	-0.4320704	-0.21967815	-0.23780872	0.14959785	0.26457673	2.2625525	2.3000646	0.24504514	0	2.0011773	2.8099585	4.6474586	8.1847572	2.5469499	1.7553785	-0.27458835	0.51300567	-0.27458835	0.50539142	-0.22737682	-1.0513862	0	0	1.0135922	4.4669895	2.2958357	3.7932873	0	-0.074717127	14	8.0928545	14	14	1	1.3043088	0	0.046295639	4.1666665	8.1000004	1.6326531	3.4082839	0.97959185	2.2857144	3.1522384	5.2554688	1.1519974	2.0894046	0.64338934	1.336655	0.60522842	1.09808	2	3	1	3	0	0	-0.405	0.54100001	0.00436	-1.27505	3.3725078	2.6091383	-26311.287	-42557.301	-96559.266	-181207.13	-51.712818	-58.82032	-10.28507	-9.2710896	10.28507	9.2710896	1.31565	-0.41249999	2.3251252	3.7422845	0	0.34937301	0.17250219	0.70911866	0.82749778	5	6	1	1	0	1	0	0	0.65623641	1.1499745	-0.65623641	-1.1499745	0.33680174	0.21696487	0.5423854	0.31814507	47.485954	2.2085397	0	25.520063	0	0	8.6190128	17.238026	12.949531	23.273705	0	0	0	0	8.701313	49.019615	0	0	0	0	0	0	0	13.566921	13.566921	0.13689101	14.418659	0.70857805	0.64708531	0.24497285	0.53017259	0.14983456	0.19267774	0.29142195	0.35291472	0.75502712	0.46982741	0.14158741	0.16023697	64.806282	93.986244	22.405125	77.005196	13.703812	27.98558	26.653343	51.259285	69.054497	68.240334	12.949531	23.273705	0.33333334	0.5	0.5	1	3.6123884	2.6525288	-23947.609	-38897.949	-93333.883	-176888.45	-48.73769	-59.891529	-9.4938097	-9.4503202	9.4938097	9.4503202	1.1921999	-0.33405	209.33469	771.78412	71.057747	133.13446	144.22516	638.64972	203.38647	771.78412	90.910721	232.62904	108.9137	539.15509	9.5102673	0	91.459625	145.24553	91.459625	145.24553	2	3	0	0	1.568341	2.3722968	1	1	0	0.80000001	-0.1036	0.49110001	18.01075	58.282413	5.2587838	5.2587838	23.862217	0	18.439579	0	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	0	5.2434282	2.22437	3.6624701	23.862217	23.862217	0	25.385227	18.01075	0	0	8.4290028	0	32.897186	37.736813	70.572739	23.698362	5.2587838	0	0	1.2497499	2.2811782	1.2176223	1.3244445	0.61865163	0	29.1	63.32	0.91829586	0.72192812	3.5849626	4.321928	1.4294733	2.3442218	4.7962174	6.3056221	91.459625	145.24553	115.18266	177.67151	87.625	128.75	108.77003	151.72018	13.566921	13.566921	5.6825762	17.742489	51.916496	73.901039	12.949531	12.949531	19.249496	44.876331	4.6173053	3.1693769	0.20615879	0.14660178	3.0937526	3.1302712	1.9276944	2.7731299	1.0172039	1.6676271	0.58424115	0.70472854	0.3019253	0.31393161	0.12104802	0.10489894	0.023477187	0.042204056	0	0.005407197	275.875	385.875	152.875	224.75	127	160.625	119.375	130.75	109.375	107.25	85.375	88.375	29	63.875	11.5	36.25	6.5383482	2.0615528	6.5192022	2.236068	0.5	0.5	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-1.8467046	-2.0701549	-1.8396996	-2.0639992	-1.8360082	-2.0584099	-5.8002653	-6.2391572	-5.6671758	-6.1932583	-5.5642829	-6.0607018	1.115465	1.1636132	160.375	182.5	161.875	226.5	94.875	145.75	43	52	20.125	23.625	8.25	8.5	1.5	3.375	0	0.625	0.17814961	0.18832685	0.069109946	0.070745699	1.3469571	0.4272157	1.2558124	0.44155416	1.5146338	0.49758145	1.686355	0.53041881	1.8090171	0.52117985	1.5906721	0.46271065	0.30876905	0.278988	0.66413158	0.59329468	0.99113613	0.40512177	2.4341803	0.67505395	3.0692322	1.2627724	3.1519494	1.8525373	3.1186779	2.6920204	3.4092491	4.7330136	3.9006975	5.6137309	0	5.6866541	1.1625339	1.2339022	212.14436	271.29379	246.625	334.75	525.25	765.875	268.375	486.625	129.875	226.375	53.625	75	22.625	30.25	8.25	9.25	1.5	3.375	0	0.625	364.875	583.375	106.5	260.125	35	80.625	10.625	23	2.5	6.625	0	0.75	0	0	85.105995	137.138	26	120	2	11	26	46
2-pyrrolidinone	3-fluorobenzamide	Yes	OP	O=C1NCCC1	Fc1cc(C(=O)N)ccc1	3.8248222	4.4164662	-26206.326	-45919.102	-96502.063	-185219.08	-44.429642	-60.394169	-9.9327898	-9.8544302	9.9327898	9.8544302	1.52703	-0.41973001	13.609551	18.779758	241.62013	302.57086	241.62013	302.57086	1	1	1	1	0	0	0	0	1	1	0	6	13	16	1	1	2	2	6	10	3	7	20.454231	28.838741	1.5734024	1.8024213	4	7	0	0	1	7	6	0	1	1	1	1	0	0	0	2.2356269	2.3725212	-2.4219031	-2.1795719	-0.5039835	-0.68838459	0.41262397	0.68023324	2.6072671	2.1964631	-2.524698	-2.4584787	-0.48087785	-0.51509184	0.36757794	0.77546245	2.5895712	2.2551029	-2.1946924	-1.8710064	-0.3041096	-0.49955964	0.55134887	0.85429859	2.8609173	2.4999037	9.2704487	8.0602417	0	1	0	0.1	0	6	13	16	1	1	6	10	2	2	0	1	0	0.1	12	9	0	0	4.4057775	7.5604777	3.5295687	5.1729641	2.6213202	3.809401	2.6986706	4.5604777	2.8938468	4.6983771	2.161231	2.7531488	1.3535534	2.0713673	1.4082483	2.9663265	0	0	0	0	0.9712525	1.1108104	0.73887861	0.80752075	3	5	11.419573	1.4656918	7.8887615	3.8225718	-18.1514	-17.946651	-18.343103	-13.723841	0.000475249	0.000605328	0	0	8.97E+11	1.47E+10	-1.6925874	-1.1501082	8.97E+11	1.47E+10	-10.616255	-11.24796	2.4075651	3.8103621	4.6026363	4.6808038	19.465874	7.5559936	-0.19170381	4.2228112	-0.84743094	-0.81678796	-0.41714808	-0.44621044	0.053093534	0.073166974	2.0343549	1.9877093	-1.1654902	-1.3703325	-0.34246147	-0.25552505	0.016158475	0.21281806	2.0078773	2.0563865	-0.52240324	-0.42886415	-0.21967815	-0.21586189	0.14959785	0.19327648	2.2625525	2.2691174	0.24504514	0.013010414	2.0011773	2.3481956	4.6474586	6.7825165	2.5469499	2.1605244	-0.27458835	1.0793904	-0.27458835	1.0793904	-0.22737682	-1.4772167	0	0	1.0135922	4.4066896	2.2958357	3.6452587	0	0	14	14	14	14	1	1	0	0	4.1666665	8.1000004	1.6326531	3.4082839	0.97959185	2.2857144	3.1522384	5.1411953	1.1519974	2.0375628	0.64338934	1.3000227	0.60522842	1.0475509	2	2	1	2	0	0	-0.405	1.039	0.00436	-1.93198	3.3725078	3.6127582	-26311.287	-45854.246	-96559.266	-184585.7	-51.712818	-60.72636	-10.28507	-9.78195	10.28507	9.78195	1.31565	-0.53845	2.3251252	3.6606224	0	0.34937301	0.25841072	0.70911866	0.75827903	5	6	1	1	0	1	0	0	0.65623641	0.98730266	-0.65623641	-0.98730266	0.33680174	0.25279963	0.5423854	0.37056294	47.485954	2.2085397	0	17.061544	0	9.0208454	8.6190128	17.238026	12.949531	12.949531	0	0	0	0	8.701313	36.764713	0	12.254904	0	0	0	0	11.908636	13.566921	13.566921	0.13689101	6.6511192	0.70857805	0.67716181	0.24497285	0.58117402	0.14983456	0.23009294	0.29142195	0.32283816	0.75502712	0.41882598	0.14158741	0.092745222	64.806282	94.548569	22.405125	81.146294	13.703812	32.126675	26.653343	45.076206	69.054497	58.478485	12.949531	12.949531	0.33333334	0.40000001	0.5	0.66666669	3.6123884	4.1265817	-23947.609	-41918.426	-93333.883	-178435.5	-48.73769	-57.612	-9.4938097	-9.90271	9.4938097	9.90271	1.1921999	-0.47849	209.33469	742.46002	71.057747	190.27182	144.22516	558.33264	203.38647	736.31555	90.910721	334.21799	108.9137	397.04257	9.5102673	11.199457	91.459625	139.62477	91.459625	139.62477	2	3	0	0	1.568341	2.3100836	1	1	0	0.1	-0.1036	0.92460001	18.01075	32.897186	5.2587838	5.2587838	23.862217	9.1210184	18.439579	0	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	0	14.960114	2.22437	3.4917901	23.862217	23.862217	0	14.960114	18.01075	9.1210184	0	3.185575	0	32.897186	37.736813	70.572739	23.698362	5.2587838	0	0	1.2497499	2.0998321	1.2176223	1.3622534	0.61865163	0.23951356	29.1	43.09	0.91829586	0.72192812	3.5849626	4.321928	1.4294733	2.2245147	4.7962174	6.3255587	91.459625	139.62477	115.18266	172.29155	87.625	125.25	108.77003	149.68489	13.566921	13.566921	5.6825762	17.742489	51.916496	86.372002	12.949531	12.949531	19.249496	31.30941	4.6173053	4.9249148	0.20615879	0.14684255	3.0937526	3.0816863	1.9276944	2.5808988	1.0172039	1.7375124	0.58424115	0.71154869	0.3019253	0.27687454	0.12104802	0.11850154	0.023477187	0.04018487	0	0.00894129	275.875	349.125	152.875	195.875	127	139.125	119.375	116.375	109.375	95.625	85.375	76.125	29	45.625	11.5	25.625	6.5383482	0.5	6.5192022	0.5	0.5	0.70710677	0.5	0.5	0.5	0.70710677	0.70710677	0.5	-1.8467046	-2.1330264	-1.8396996	-2.1328228	-1.8360082	-2.1126509	-5.8002653	-6.7033072	-5.6671758	-6.5436726	-5.5642829	-6.3851299	1.115465	1.1535875	160.375	182.5	161.875	240.875	94.875	171.875	43	54	20.125	19.375	8.25	8.5	1.5	3.125	0	0.75	0.17814961	0.1868823	0.069109946	0.081632651	1.3469571	1.1817287	1.2558124	1.1879597	1.5146338	1.3527604	1.686355	1.6029252	1.8090171	1.7755625	1.5906721	1.6766498	0.30876905	1.1896778	0.66413158	1.0805539	0.99113613	0.77492368	2.4341803	1.2737231	3.0692322	1.7210966	3.1519494	2.9694695	3.1186779	4.2259054	3.4092491	4.9202313	3.9006975	5.6075969	0	5.4369473	1.1625339	1.2415198	212.14436	267.61554	246.625	332.25	525.25	726.875	268.375	466	129.875	238.875	53.625	75.375	22.625	26	8.25	9.5	1.5	3.125	0	0.75	364.875	544.375	106.5	225.125	35	67	10.625	21.375	2.5	6.625	0	1	0	0	85.105995	139.129	26	117	2	11	26	46
2-pyrrolidinone	4-fluorobenzamide	Yes	OP	O=C1NCCC1	Fc1ccc(C(=O)N)cc1	3.8248222	3.203939	-26206.326	-45919.805	-96502.063	-184524.64	-44.429642	-61.094421	-9.9327898	-9.86199	9.9327898	9.86199	1.52703	-0.46634001	13.609551	18.779758	241.62013	303.58441	241.62013	303.58441	1	1	1	1	0	0	0	0	1	1	0	6	13	16	1	1	2	2	6	10	3	7	20.454231	28.838741	1.5734024	1.8024213	4	7	0	0	1	7	6	0	1	1	1	1	0	0	0	2.2356269	2.3101141	-2.4219031	-2.1809549	-0.5039835	-0.64028955	0.41262397	0.70537823	2.6072671	2.1939373	-2.524698	-2.4582746	-0.48087785	-0.53807992	0.36757794	0.80591482	2.5895712	2.2552028	-2.1946924	-1.870954	-0.3041096	-0.49986199	0.55134887	0.85431087	2.8609173	2.4999866	9.2704487	8.0602417	0	1	0	0.1	0	6	13	16	1	1	6	10	2	2	0	1	0	0.1	12	9	0	0	4.4057775	7.5604777	3.5295687	5.1729641	2.6213202	3.809401	2.6986706	4.5604777	2.8938468	4.6983771	2.161231	2.7531488	1.3535534	2.0713673	1.4082483	2.9663265	0	0	0	0	0.9712525	1.118625	0.73887861	0.80752075	3	6	11.419573	7.1345716	7.8887615	3.7964928	-18.1514	-12.210882	-18.343103	-7.9921207	0.000475249	0.000320187	0	0	8.97E+11	1.98E+09	-1.6925874	-1.1568439	8.97E+11	1.98E+09	-10.616255	-11.132439	2.4075651	3.8902905	4.6026363	4.6158848	19.465874	7.439589	-0.19170381	4.2187614	-0.84743094	-0.81678236	-0.41714808	-0.42274049	0.053093534	0.083852582	2.0343549	1.9866716	-1.1654902	-1.370327	-0.34246147	-0.26386139	0.016158475	0.19742072	2.0078773	2.0564928	-0.52240324	-0.42888248	-0.21967815	-0.21605732	0.14959785	0.19305076	2.2625525	2.2691667	0.24504514	0.012737607	2.0011773	2.3620028	4.6474586	6.818965	2.5469499	2.2499313	-0.27458835	1.068455	-0.27458835	1.068455	-0.22737682	-1.4678738	0	0	1.0135922	4.4143071	2.2958357	3.6462815	0	0	14	14	14	14	1	1	0	0	4.1666665	8.1000004	1.6326531	3.4082839	0.97959185	2.2857144	3.1522384	5.1411953	1.1519974	2.0375628	0.64338934	1.3000227	0.60522842	1.0475509	2	2	1	2	0	0	-0.405	1.002	0.00436	-1.93198	3.3725078	2.9925811	-26311.287	-45854.699	-96559.266	-183894.05	-51.712818	-61.112549	-10.28507	-9.8385401	10.28507	9.8385401	1.31565	-0.58873999	2.3251252	3.6606224	0	0.34937301	0.16856758	0.70911866	0.84480917	5	6	1	1	0	1	0	0	0.65623641	0.98409289	-0.65623641	-0.98409289	0.33680174	0.25353727	0.5423854	0.37177253	47.485954	2.2085397	0	17.061544	0	9.0208454	8.6190128	17.238026	12.949531	12.949531	0	0	0	0	8.701313	49.019615	0	0	0	0	0	0	11.908636	13.566921	13.566921	0.13689101	6.6511192	0.70857805	0.67716181	0.24497285	0.58117402	0.14983456	0.23009294	0.29142195	0.32283816	0.75502712	0.41882598	0.14158741	0.092745222	64.806282	94.548569	22.405125	81.146294	13.703812	32.126675	26.653343	45.076206	69.054497	58.478485	12.949531	12.949531	0.33333334	0.5	0.5	1	3.6123884	3.1406932	-23947.609	-41918.805	-93333.883	-177800.31	-48.73769	-57.989578	-9.4938097	-9.8834496	9.4938097	9.8834496	1.1921999	-0.49904999	209.33469	792.63965	71.057747	132.72563	144.22516	665.1803	203.38647	787.37335	90.910721	650.1153	108.9137	111.38602	9.5102673	31.1383	91.459625	139.62477	91.459625	139.62477	2	3	0	0	1.568341	2.3868716	1	1	0	0.80000001	-0.1036	0.92460001	18.01075	32.897186	5.2587838	5.2587838	23.862217	9.1210184	18.439579	0	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	0	14.960114	2.22437	3.4917901	23.862217	23.862217	0	14.960114	18.01075	9.1210184	0	3.185575	0	32.897186	37.736813	70.572739	23.698362	5.2587838	0	0	1.2497499	2.1110718	1.2176223	1.3484192	0.61865163	0.23825771	29.1	43.09	0.91829586	0.72192812	3.5849626	4.321928	1.4294733	2.3442218	4.7962174	6.3056221	91.459625	139.62477	115.18266	172.29155	87.625	124.375	108.77003	149.40187	13.566921	13.566921	5.6825762	17.742489	51.916496	86.372002	12.949531	12.949531	19.249496	31.30941	4.6173053	4.568294	0.20615879	0.16484201	3.0937526	3.0992005	1.9276944	2.7293446	1.0172039	1.7850584	0.58424115	0.6602568	0.3019253	0.25925651	0.12104802	0.11003666	0.023477187	0.044519778	0	0.010078293	275.875	348.875	152.875	197.5	127	142.25	119.375	114	109.375	95.875	85.375	76.75	29	51.75	11.5	27.625	6.5383482	2.6925824	6.5192022	2.9154758	0.5	0.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	-1.8467046	-1.9891332	-1.8396996	-1.9867303	-1.8360082	-1.985678	-5.8002653	-6.658145	-5.6671758	-6.6081691	-5.5642829	-6.4288044	1.115465	1.1579359	160.375	189	161.875	262	94.875	166.5	43	46.875	20.125	17	8.25	7.875	1.5	3.375	0	0.75	0.17814961	0.17135325	0.069109946	0.077850878	1.3469571	0.29789823	1.2558124	0.31162587	1.5146338	0.27473885	1.686355	0.30035618	1.8090171	0.31552923	1.5906721	0.36928648	0.30876905	0.85033143	0.66413158	0.94210261	0.99113613	0.73290032	2.4341803	0.84890312	3.0692322	1.2187068	3.1519494	3.1337507	3.1186779	4.5908208	3.4092491	5.2666216	3.9006975	5.7461066	0	5.5868449	1.1625339	1.2334358	212.14436	267.13998	246.625	329.5	525.25	735	268.375	483.875	129.875	234	53.625	68.125	22.625	24.375	8.25	8.875	1.5	3.375	0	0.75	364.875	546	106.5	221.875	35	67.5	10.625	21.25	2.5	7.375	0	1	0	0	85.105995	139.129	26	120	2	11	26	46
2-pyrrolidinone	2-aminobenzamide	Yes	OP	O=C1NCCC1	O=C(N)c1c(N)cccc1	3.8248222	2.2189722	-26206.326	-40148.902	-96502.063	-183499.97	-44.429642	-20.53467	-9.9327898	-8.63622	9.9327898	8.63622	1.52703	0.053100001	13.609551	20.656343	241.62013	308.10962	241.62013	308.10962	1	1	1	1	0	0	0	0	1	1	0	6	13	18	1	2	2	3	6	10	3	6	20.454231	29.407166	1.5734024	1.6337314	4	7	0	0	0	7	8	0	1	2	1	1	0	0	0	2.2356269	2.4522195	-2.4219031	-2.2480648	-0.5039835	-0.58885878	0.41262397	0.64241576	2.6072671	2.2159851	-2.524698	-2.4759295	-0.48087785	-0.50403792	0.36757794	0.71410692	2.5895712	2.3075993	-2.1946924	-1.9053283	-0.3041096	-0.43794417	0.55134887	0.78835034	2.8609173	2.5501466	9.2704487	8.3836555	0	1	0	0.1	0	6	13	18	1	1	6	10	2	2	0	1	0	0.1	12	11	0	0	4.4057775	7.5604777	3.5295687	5.3723497	2.6213202	3.809401	2.6986706	4.5604777	2.8938468	4.7152143	2.161231	2.8588247	1.3535534	2.0773504	1.4082483	2.9831634	0	0	0	0	0.9712525	1.0295198	0.73887861	0.7406894	3	5	11.419573	6.3706112	7.8887615	3.4829121	-18.1514	-16.029202	-18.343103	-11.524814	0.000475249	-1.05E-05	0	0	8.97E+11	1.60E+10	-1.6925874	-1.43739	8.97E+11	1.60E+10	-10.616255	-15.792413	2.4075651	4.9415522	4.6026363	8.9780388	19.465874	9.4709711	-0.19170381	4.5043888	-0.84743094	-0.81865031	-0.41714808	-0.39763567	0.053093534	0.088898718	2.0343549	2.0497088	-1.1654902	-1.3712355	-0.34246147	-0.27037066	0.016158475	0.16414806	2.0078773	2.1414514	-0.52240324	-0.42923671	-0.21967815	-0.20552336	0.14959785	0.20823753	2.2625525	2.3566337	0.24504514	0.032059215	2.0011773	2.8666456	4.6474586	8.6487761	2.5469499	1.0265099	-0.27458835	0.30501065	-0.27458835	0.30501065	-0.22737682	-1.0237041	0	0	1.0135922	4.5330167	2.2958357	3.9539866	0	0	14	14	14	14	1	1	0	0	4.1666665	8.1000004	1.6326531	3.4082839	0.97959185	1.9911112	3.1522384	4.929759	1.1519974	1.9419332	0.64338934	1.0737507	0.60522842	0.95732629	2	3	1	4	0	0	-0.405	0.175	0.00436	-1.35788	3.3725078	2.6798637	-26311.287	-40233.883	-96559.266	-182483.59	-51.712818	-14.18499	-10.28507	-9.05373	10.28507	9.05373	1.31565	-0.13756	2.3251252	3.8726499	1	0.34937301	0.35404745	0.70911866	0.69511789	5	6	1	1	0	1	0	0	0.65623641	1.147725	-0.65623641	-1.147725	0.33680174	0.21869878	0.5423854	0.31873158	47.485954	6.6995511	0	19.270084	0	17.238026	8.6190128	17.238026	12.949531	0	0	12.949531	0	0	8.701313	24.509808	0	24.509808	0	0	0	0	0	13.566921	13.566921	0.13689101	13.302238	0.70857805	0.73326886	0.24497285	0.50835174	0.14983456	0.17998688	0.29142195	0.26673114	0.75502712	0.49164829	0.14158741	0.086744271	64.806282	109.4653	22.405125	75.888779	13.703812	26.86916	26.653343	39.818691	69.054497	73.395218	12.949531	12.949531	0.33333334	0.40000001	0.5	0.66666669	3.6123884	2.4189439	-23947.609	-36224.391	-93333.883	-177306	-48.73769	-17.047489	-9.4938097	-8.7795601	9.4938097	8.7795601	1.1921999	-0.05291	209.33469	637.98816	71.057747	220.45862	144.22516	432.83667	203.38647	622.68097	90.910721	254.52158	108.9137	365.53561	9.5102673	17.930964	91.459625	149.284	91.459625	149.284	2	3	0	0	1.568341	2.1646671	1	1	0	0.80000001	-0.1036	0.36770001	18.01075	65.794373	5.2587838	5.2587838	23.862217	0	18.439579	0	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	0	2.7567475	2.22437	3.9372301	23.862217	23.862217	0	0	18.01075	0	0	3.185575	0	35.653934	37.736813	103.46992	23.698362	5.2587838	0	0	1.2497499	1.984935	1.2176223	1.6106752	0.61865163	0.35540438	29.1	69.110001	0.91829586	0.72192812	3.5849626	4.321928	1.4294733	2.1508632	4.7962174	6.3392239	91.459625	149.284	115.18266	183.82065	87.625	132.25	108.77003	157.31451	13.566921	13.566921	5.6825762	35.484978	51.916496	72.142067	12.949531	12.949531	19.249496	49.051899	4.6173053	4.9430699	0.20615879	0.12181619	3.0937526	3.0457585	1.9276944	2.4584846	1.0172039	1.4624206	0.58424115	0.74552757	0.3019253	0.40909031	0.12104802	0.16227962	0.023477187	0.046907317	0	0.009688074	275.875	391.75	152.875	223.125	127	161.125	119.375	141.75	109.375	121.875	85.375	99.5	29	58.5	11.5	26.625	6.5383482	1.5	6.5192022	1.8708287	0.5	0.5	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-1.8467046	-2.289876	-1.8396996	-2.2656791	-1.8360082	-2.2632754	-5.8002653	-6.5443988	-5.6671758	-6.4676003	-5.5642829	-6.3844833	1.115465	1.1543583	160.375	107.75	161.875	119.75	94.875	86.75	43	46.625	20.125	26.375	8.25	11.375	1.5	3.375	0	0.75	0.17814961	0.2412723	0.069109946	0.093474425	1.3469571	1.3850446	1.2558124	1.2607645	1.5146338	1.4270899	1.686355	1.713975	1.8090171	1.9282697	1.5906721	1.8566084	0.30876905	0.81833237	0.66413158	0.40691942	0.99113613	0.70068598	2.4341803	1.6926985	3.0692322	2.4731805	3.1519494	3.0386999	3.1186779	3.532249	3.4092491	4.1434016	3.9006975	5.2007809	0	5.1734214	1.1625339	1.2566659	212.14436	274.73492	246.625	345.25	525.25	744.5	268.375	452.375	129.875	225.125	53.625	88.25	22.625	38.875	8.25	13.25	1.5	3.375	0	0.75	364.875	636.75	106.5	332.625	35	138.375	10.625	41.625	2.5	12.5	0	1.875	0	0	85.105995	136.15399	26	114	2	12	26	46
2-pyrrolidinone	3-aminobenzamide	Yes	OP	O=C1NCCC1	O=C(N)c1cc(N)ccc1	3.8248222	2.9128702	-26206.326	-40146.035	-96502.063	-180242.09	-44.429642	-17.667191	-9.9327898	-8.7824402	9.9327898	8.7824402	1.52703	-0.016759999	13.609551	20.656343	241.62013	309.42484	241.62013	309.42484	1	1	1	1	0	0	0	0	1	1	0	6	13	18	1	2	2	3	6	10	3	6	20.454231	29.407166	1.5734024	1.6337314	4	7	0	0	0	7	8	0	1	2	1	1	0	0	0	2.2356269	2.3725212	-2.4219031	-2.2426498	-0.5039835	-0.62760341	0.41262397	0.67294776	2.6072671	2.2047243	-2.524698	-2.4631865	-0.48087785	-0.55508518	0.36757794	0.72158754	2.5895712	2.3067453	-2.1946924	-1.9001088	-0.3041096	-0.46194521	0.55134887	0.82784945	2.8609173	2.5379484	9.2704487	8.3836555	0	1	0	0.1	0	6	13	18	1	1	6	10	2	2	0	1	0	0.1	12	11	0	0	4.4057775	7.5604777	3.5295687	5.3723497	2.6213202	3.809401	2.6986706	4.5604777	2.8938468	4.6983771	2.161231	2.8528416	1.3535534	2.0713673	1.4082483	2.9663265	0	0	0	0	0.9712525	1.0246773	0.73887861	0.7406894	3	5	11.419573	-8.358572	7.8887615	3.4305058	-18.1514	-28.715572	-18.343103	-23.698578	0.000475249	1.13E-14	0	0	8.97E+11	3.17E+09	-1.6925874	-3.3980589	8.97E+11	3.17E+09	-10.616255	-16.74366	2.4075651	4.786902	4.6026363	7.1527019	19.465874	7.1225986	-0.19170381	5.0169935	-0.84743094	-0.81848097	-0.41714808	-0.41643015	0.053093534	0.10439644	2.0343549	2.0406981	-1.1654902	-1.3703313	-0.34246147	-0.29977974	0.016158475	0.17295158	2.0078773	2.1367977	-0.52240324	-0.42874932	-0.21967815	-0.21806337	0.14959785	0.22748029	2.2625525	2.3474839	0.24504514	0	2.0011773	2.9605122	4.6474586	8.4000216	2.5469499	1.1327678	-0.27458835	0.3272489	-0.27458835	0.3272489	-0.22737682	-1.0333688	0	0	1.0135922	4.5120902	2.2958357	3.9511769	0	0	14	14	14	14	1	1	0	0	4.1666665	8.1000004	1.6326531	3.4082839	0.97959185	2.2857144	3.1522384	4.929759	1.1519974	1.9419332	0.64338934	1.232622	0.60522842	0.95732629	2	3	1	4	0	0	-0.405	0.214	0.00436	-1.35788	3.3725078	2.9622891	-26311.287	-40231.828	-96559.266	-179540.73	-51.712818	-12.05693	-10.28507	-9.0565796	10.28507	9.0565796	1.31565	-0.2687	2.3251252	3.8689115	1	0.34937301	0.2592518	0.70911866	0.74074817	5	6	1	1	0	1	0	0	0.65623641	1.1207165	-0.65623641	-1.1207165	0.33680174	0.22267117	0.5423854	0.32645026	47.485954	8.9080906	0	17.061544	0	17.238026	8.6190128	17.238026	12.949531	12.949531	0	0	0	0	8.701313	36.764713	0	12.254904	0	0	0	0	0	13.566921	13.566921	0.13689101	13.302238	0.70857805	0.73326886	0.24497285	0.50835174	0.14983456	0.17998688	0.29142195	0.26673114	0.75502712	0.49164829	0.14158741	0.086744271	64.806282	109.4653	22.405125	75.888779	13.703812	26.86916	26.653343	39.818691	69.054497	73.395218	12.949531	12.949531	0.33333334	0.40000001	0.5	0.66666669	3.6123884	3.3761637	-23947.609	-36223.77	-93333.883	-174455.06	-48.73769	-16.428181	-9.4938097	-8.8336496	9.4938097	8.8336496	1.1921999	-0.29469001	209.33469	726.82916	71.057747	188.43179	144.22516	538.3974	203.38647	726.82916	90.910721	201.24573	108.9137	525.58344	9.5102673	0	91.459625	149.284	91.459625	149.284	2	3	0	0	1.568341	2.3104734	1	1	0	0.1	-0.1036	0.36770001	18.01075	65.794373	5.2587838	5.2587838	23.862217	0	18.439579	0	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	0	2.7567475	2.22437	3.9372301	23.862217	23.862217	0	0	18.01075	0	0	3.185575	0	35.653934	37.736813	103.46992	23.698362	5.2587838	0	0	1.2497499	2.2819862	1.2176223	1.4450009	0.61865163	0	29.1	69.110001	0.91829586	0.72192812	3.5849626	4.321928	1.4294733	2.2245147	4.7962174	6.3255587	91.459625	149.284	115.18266	183.82065	87.625	132.875	108.77003	157.33577	13.566921	13.566921	5.6825762	35.484978	51.916496	72.142067	12.949531	12.949531	19.249496	49.051899	4.6173053	3.8083701	0.20615879	0.12455545	3.0937526	3.1180155	1.9276944	2.6794379	1.0172039	1.6518432	0.58424115	0.74670166	0.3019253	0.36872867	0.12104802	0.1253714	0.023477187	0.040583614	0	0.007031963	275.875	402.75	152.875	235.125	127	166	119.375	137	109.375	116	85.375	97.125	29	68	11.5	40	6.5383482	0.5	6.5192022	6.5192022	0.5	6.5	0.5	0.5	0.5	0.5	0.70710677	1	-1.8467046	-2.130549	-1.8396996	-2.1158719	-1.8360082	-2.086416	-5.8002653	-6.4716015	-5.6671758	-6.3655396	-5.5642829	-6.1932883	1.115465	1.1638968	160.375	115.25	161.875	127.75	94.875	99.375	43	43.375	20.125	21.5	8.25	9.5	1.5	3	0	0.625	0.17814961	0.20557229	0.069109946	0.077554747	1.3469571	0.99976277	1.2558124	0.91752177	1.5146338	0.9850108	1.686355	1.1728066	1.8090171	1.2709842	1.5906721	1.2141224	0.30876905	0.62740135	0.66413158	0.53619069	0.99113613	0.48903179	2.4341803	1.0544099	3.0692322	1.7602912	3.1519494	2.3844273	3.1186779	2.8466473	3.4092491	4.1100221	3.9006975	5.5357985	0	5.4688854	1.1625339	1.2454638	212.14436	276.60376	246.625	344.5	525.25	790.75	268.375	490.75	129.875	237.75	53.625	86.875	22.625	34.125	8.25	10.625	1.5	3	0	0.625	364.875	675.5	106.5	363	35	138.375	10.625	43.5	2.5	12.625	0	1.125	0	0	85.105995	136.15399	26	117	2	11	26	46
2-pyrrolidinone	4-aminobenzamide	Yes	OP	O=C1NCCC1	O=C(N)c1ccc(N)cc1	3.8248222	4.4805217	-26206.326	-40146.586	-96502.063	-179483.05	-44.429642	-10.32704	-9.9327898	-8.7868795	9.9327898	8.7868795	1.52703	-0.032740001	13.609551	20.656343	241.62013	312.63528	241.62013	312.63528	1	1	1	1	0	0	0	0	1	1	0	6	13	18	1	2	2	3	6	10	3	6	20.454231	29.407166	1.5734024	1.6337314	4	7	0	0	0	7	8	0	1	2	1	1	0	0	0	2.2356269	2.3101141	-2.4219031	-2.2409937	-0.5039835	-0.65709436	0.41262397	0.6985597	2.6072671	2.2014573	-2.524698	-2.4608822	-0.48087785	-0.56988186	0.36757794	0.73287308	2.5895712	2.3064835	-2.1946924	-1.8985142	-0.3041096	-0.48230898	0.55134887	0.85955071	2.8609173	2.5343852	9.2704487	8.3836555	0	1	0	0.1	0	6	13	18	1	1	6	10	2	2	0	1	0	0.1	12	11	0	0	4.4057775	7.5604777	3.5295687	5.3723497	2.6213202	3.809401	2.6986706	4.5604777	2.8938468	4.6983771	2.161231	2.8528416	1.3535534	2.0713673	1.4082483	2.9663265	0	0	0	0	0.9712525	1.0217936	0.73887861	0.7406894	3	6	11.419573	-5.0843997	7.8887615	3.3151786	-18.1514	-25.536432	-18.343103	-20.521086	0.000475249	7.51E-14	0	0	8.97E+11	7.04E+09	-1.6925874	-1.4797304	8.97E+11	7.04E+09	-10.616255	-16.780739	2.4075651	4.7982702	4.6026363	6.7852702	19.465874	7.3232369	-0.19170381	5.0153461	-0.84743094	-0.81820464	-0.41714808	-0.42756274	0.053093534	0.1055593	2.0343549	2.0364206	-1.1654902	-1.3704008	-0.34246147	-0.30048057	0.016158475	0.17859694	2.0078773	2.1343236	-0.52240324	-0.42876142	-0.21967815	-0.22719409	0.14959785	0.23269668	2.2625525	2.3429961	0.24504514	0	2.0011773	2.9153798	4.6474586	8.605938	2.5469499	1.2316905	-0.27458835	0.29679665	-0.27458835	0.29679665	-0.22737682	-1.0096807	0	0	1.0135922	4.5291176	2.2958357	3.9534633	0	0	14	14	14	14	1	1	0	0	4.1666665	8.1000004	1.6326531	3.4082839	0.97959185	2.2857144	3.1522384	4.929759	1.1519974	1.9419332	0.64338934	1.232622	0.60522842	0.95732629	2	3	1	4	0	0	-0.405	0.177	0.00436	-1.35788	3.3725078	2.9372461	-26311.287	-40234.129	-96559.266	-178776.42	-51.712818	-14.45479	-10.28507	-9.0775003	10.28507	9.0775003	1.31565	-0.19419999	2.3251252	3.8689115	1	0.34937301	0.17424335	0.70911866	0.82575667	5	6	1	1	0	1	0	0	0.65623641	1.1186724	-0.65623641	-1.1186724	0.33680174	0.22303516	0.5423854	0.32704726	47.485954	8.9080906	0	17.061544	0	17.238026	8.6190128	17.238026	12.949531	12.949531	0	0	0	0	8.701313	49.019615	0	0	0	0	0	0	0	13.566921	13.566921	0.13689101	13.302238	0.70857805	0.73326886	0.24497285	0.50835174	0.14983456	0.17998688	0.29142195	0.26673114	0.75502712	0.49164829	0.14158741	0.086744271	64.806282	109.4653	22.405125	75.888779	13.703812	26.86916	26.653343	39.818691	69.054497	73.395218	12.949531	12.949531	0.33333334	0.5	0.5	1	3.6123884	4.1594172	-23947.609	-36224.359	-93333.883	-173775.84	-48.73769	-17.015091	-9.4938097	-8.8759699	9.4938097	8.8759699	1.1921999	-0.28913999	209.33469	770.76691	71.057747	134.30101	144.22516	636.46588	203.38647	770.76691	90.910721	235.88615	108.9137	534.88074	9.5102673	0	91.459625	149.284	91.459625	149.284	2	3	0	0	1.568341	2.3792841	1	1	0	0.80000001	-0.1036	0.36770001	18.01075	65.794373	5.2587838	5.2587838	23.862217	0	18.439579	0	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	0	2.7567475	2.22437	3.9372301	23.862217	23.862217	0	0	18.01075	0	0	3.185575	0	35.653934	37.736813	103.46992	23.698362	5.2587838	0	0	1.2497499	2.3901646	1.2176223	1.3323669	0.61865163	0	29.1	69.110001	0.91829586	0.72192812	3.5849626	4.321928	1.4294733	2.3442218	4.7962174	6.3056221	91.459625	149.284	115.18266	183.82065	87.625	133.25	108.77003	157.70715	13.566921	13.566921	5.6825762	35.484978	51.916496	72.142067	12.949531	12.949531	19.249496	49.051899	4.6173053	3.2090032	0.20615879	0.14659829	3.0937526	3.1553359	1.9276944	2.8464582	1.0172039	1.7411575	0.58424115	0.72103351	0.3019253	0.32198253	0.12104802	0.10467169	0.023477187	0.037697069	0	0.011020286	275.875	401.625	152.875	235.625	127	167.375	119.375	135.25	109.375	111	85.375	89.875	29	68.5	11.5	42.25	6.5383482	0.5	6.5192022	0.5	0.5	0.70710677	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-1.8467046	-2.1138227	-1.8396996	-2.0892086	-1.8360082	-2.088433	-5.8002653	-6.6319566	-5.6671758	-6.5329041	-5.5642829	-6.4730902	1.115465	1.168901	160.375	126.25	161.875	151.375	94.875	103.875	43	37.25	20.125	16.625	8.25	8	1.5	2.75	0	0.875	0.17814961	0.17176998	0.069109946	0.071164511	1.3469571	0.61077356	1.2558124	0.60461211	1.5146338	0.65250081	1.686355	0.68821162	1.8090171	0.66166556	1.5906721	0.66872382	0.30876905	0.54130256	0.66413158	0.57792807	0.99113613	0.089084595	2.4341803	0.31494364	3.0692322	0.89099669	3.1519494	1.6247994	3.1186779	2.5816176	3.4092491	4.516726	3.9006975	5.7285838	0	5.6036353	1.1625339	1.2357669	212.14436	275.84085	246.625	340.875	525.25	805.625	268.375	518.75	129.875	238.125	53.625	79.625	22.625	28.75	8.25	9.625	1.5	2.75	0	0.875	364.875	679.375	106.5	367.375	35	134.25	10.625	42.375	2.5	12.125	0	1.625	0	0	85.105995	136.15399	26	120	2	11	26	46
2-pyrrolidinone	2-methoxybenzamide	Yes	OP	O=C1NCCC1	O=C(N)c1c(OC)cccc1	3.8248222	2.995384	-26206.326	-46021.211	-96502.063	-220117.41	-44.429642	-52.575859	-9.9327898	-9.8292398	9.9327898	9.8292398	1.52703	-0.22973999	13.609551	22.785137	241.62013	331.2854	241.62013	331.2854	1	1	1	1	0	0	0	0	1	2	0	6	13	20	1	1	2	3	6	11	3	7	20.454231	31.909237	1.5734024	1.5954618	4	8	0	0	0	7	9	0	1	1	1	2	0	0	0	2.2356269	2.4881821	-2.4219031	-2.2654669	-0.5039835	-0.60670066	0.41262397	0.59648627	2.6072671	2.243989	-2.524698	-2.4597352	-0.48087785	-0.52045107	0.36757794	0.70086473	2.5895712	2.3465519	-2.1946924	-1.9759095	-0.3041096	-0.42278418	0.55134887	0.77380407	2.8609173	2.5452759	9.2704487	12.052863	0	2	0	0.18181819	0	6	13	20	1	1	6	11	2	2	0	2	0	0.18181819	12	13	0	0	4.4057775	8.2675848	3.5295687	6.203248	2.6213202	4.809401	2.6986706	5.5604777	2.8938468	5.2532187	2.161231	3.1825221	1.3535534	2.0773504	1.4082483	2.9831634	0	0	0	0	0.9712525	1.0205232	0.73887861	0.7401346	3	5	11.419573	9.1858606	7.8887615	3.6539509	-18.1514	-17.504257	-18.343103	-12.714058	0.000475249	7.42E-05	0	0	8.97E+11	2.90E+11	-1.6925874	-5.1534839	8.97E+11	2.90E+11	-10.616255	-10.024281	2.4075651	4.1390438	4.6026363	9.4207306	19.465874	14.10685	-0.19170381	4.7901993	-0.84743094	-0.81727076	-0.41714808	-0.41602466	0.053093534	0.041961316	2.0343549	2.090493	-1.1654902	-1.3703688	-0.34246147	-0.30818439	0.016158475	0.14831755	2.0078773	2.1930437	-0.52240324	-0.48356402	-0.21967815	-0.20568039	0.14959785	0.16514039	2.2625525	2.3768101	0.24504514	0.11476196	2.0011773	2.8410974	4.6474586	7.4527621	2.5469499	2.8699589	-0.27458835	0.96922112	-0.27458835	0.96922112	-0.22737682	-1.462338	0	0	1.0135922	4.470387	2.2958357	4.2481294	0	0	14	14	14	14	1	1	0	0	4.1666665	9.090909	1.6326531	4.1326532	0.97959185	2.2145329	3.1522384	6.1692924	1.1519974	2.6813617	0.64338934	1.3794875	0.60522842	1.5038276	2	3	1	2	0	0	-0.405	0.80299997	0.00436	-1.68738	3.3725078	3.8320785	-26311.287	-46155.191	-96559.266	-217576.3	-51.712818	-52.745579	-10.28507	-9.2454205	10.28507	9.2454205	1.31565	-0.1874	2.3251252	4.2549458	0	0.34937301	0.4524762	0.70911866	0.65973771	5	6	1	1	0	2	0	0	0.65623641	1.178712	-0.65623641	-1.178712	0.33680174	0.2137899	0.5423854	0.31032941	47.485954	24.997658	0	40.524761	0	0	8.6190128	17.238026	12.949531	0	0	12.949531	0	0	8.701313	24.509808	0	24.509808	0	0	0	0	0	13.566921	13.566921	0.13689101	9.1548758	0.70857805	0.78697503	0.24497285	0.42843127	0.14983456	0.1356919	0.29142195	0.21302497	0.75502712	0.57156873	0.14158741	0.077333078	64.806282	131.78006	22.405125	71.741409	13.703812	22.721796	26.653343	35.671326	69.054497	95.709976	12.949531	12.949531	0.33333334	0.40000001	0.5	0.66666669	3.6123884	3.1997139	-23947.609	-42331.336	-93333.883	-213919.22	-48.73769	-46.415001	-9.4938097	-9.5819902	9.4938097	9.5819902	1.1921999	-0.27965	209.33469	748.55542	71.057747	320.70947	144.22516	467.61383	203.38647	708.78748	90.910721	284.96066	108.9137	415.4754	9.5102673	48.119312	91.459625	167.45139	91.459625	167.45139	2	3	0	0	1.568341	2.2252886	1	1	0	0.81818181	-0.1036	0.79409999	18.01075	43.897076	5.2587838	5.2587838	23.862217	0	18.439579	0	0	27.047791	0	35.383869	0	0	0	70.572739	37.736813	0	0	5.2434282	2.22437	4.1511898	23.862217	23.862217	0	10.999887	18.01075	0	0	8.4290028	0	32.897186	37.736813	70.572739	23.698362	5.2587838	0	35.383869	1.2497499	2.0149269	1.2176223	1.5749452	0.61865163	0.68258744	29.1	52.32	0.91829586	0.68403846	3.5849626	4.4594316	1.4294733	2.2482128	4.7962174	6.6247077	91.459625	167.45139	115.18266	204.23987	87.625	148.125	108.77003	175.71942	13.566921	16.070677	5.6825762	17.742489	51.916496	109.55946	12.949531	12.949531	19.249496	33.813168	4.6173053	4.0601296	0.20615879	0.15315774	3.0937526	2.8882437	1.9276944	2.047636	1.0172039	1.1467565	0.58424115	0.61992443	0.3019253	0.33780265	0.12104802	0.17412442	0.023477187	0.06564714	0	0.014935332	275.875	429.625	152.875	243.625	127	187.125	119.375	170.625	109.375	153.375	85.375	119.25	29	54.875	11.5	21.125	6.5383482	6.9462218	6.5192022	0.5	0.5	6.9641943	0.5	0.5	0.5	5.6789083	0.70710677	5.8736701	-1.8467046	-2.1979072	-1.8396996	-2.1844244	-1.8360082	-2.1637459	-5.8002653	-6.5606351	-5.6671758	-6.5491452	-5.5642829	-6.4149785	1.115465	1.1639451	160.375	158.875	161.875	169.75	94.875	120.625	43	58.25	20.125	28	8.25	14.625	1.5	5.625	0	1.25	0.17814961	0.18704075	0.069109946	0.090842493	1.3469571	1.1345094	1.2558124	1.0050646	1.5146338	1.1391844	1.686355	1.3472755	1.8090171	1.5076864	1.5906721	1.6306984	0.30876905	0.93731308	0.66413158	0.82503015	0.99113613	0.69701868	2.4341803	1.8703523	3.0692322	2.5844564	3.1519494	2.8060052	3.1186779	2.9317362	3.4092491	3.2543135	3.9006975	3.5785017	0	3.3773339	1.1625339	1.290599	212.14436	297.052	246.625	383.375	525.25	716	268.375	387.75	129.875	194.875	53.625	81.125	22.625	35	8.25	15.5	1.5	5.625	0	1.25	364.875	557.125	106.5	218	35	74.25	10.625	22.875	2.5	7	0	0.875	0	0	85.105995	151.16499	26	150	2	14	26	50
2-pyrrolidinone	3-methoxybenzamide	Yes	OP	O=C1NCCC1	O=C(N)c1cc(OC)ccc1	3.8248222	2.4372683	-26206.326	-46021.992	-96502.063	-214664.83	-44.429642	-53.3853	-9.9327898	-9.2864799	9.9327898	9.2864799	1.52703	-0.23553	13.609551	22.785137	241.62013	336.28265	241.62013	336.28265	1	1	1	1	0	0	0	0	1	2	0	6	13	20	1	1	2	3	6	11	3	7	20.454231	31.909237	1.5734024	1.5954618	4	8	0	0	0	7	9	0	1	1	1	2	0	0	0	2.2356269	2.3716021	-2.4219031	-2.2609313	-0.5039835	-0.6138984	0.41262397	0.58952153	2.6072671	2.2287364	-2.524698	-2.4584732	-0.48087785	-0.53748995	0.36757794	0.68307871	2.5895712	2.3453846	-2.1946924	-1.9707453	-0.3041096	-0.42037818	0.55134887	0.77024698	2.8609173	2.5346987	9.2704487	12.052863	0	2	0	0.18181819	0	6	13	20	1	1	6	11	2	2	0	2	0	0.18181819	12	13	0	0	4.4057775	8.2675848	3.5295687	6.203248	2.6213202	4.809401	2.6986706	5.5604777	2.8938468	5.236382	2.161231	3.1765389	1.3535534	2.0713673	1.4082483	2.9663265	0	0	0	0	0.9712525	1.0222485	0.73887861	0.7401346	3	6	11.419573	6.3951464	7.8887615	3.5340168	-18.1514	-19.41781	-18.343103	-7.9871197	0.000475249	9.01E-05	0	0	8.97E+11	4.57E+10	-1.6925874	-5.2762184	8.97E+11	4.57E+10	-10.616255	-12.224558	2.4075651	4.1874585	4.6026363	10.522232	19.465874	6.6607008	-0.19170381	11.43069	-0.84743094	-0.81699502	-0.41714808	-0.43150508	0.053093534	0.04745524	2.0343549	2.0783234	-1.1654902	-1.3703276	-0.34246147	-0.34432814	0.016158475	0.14298879	2.0078773	2.1860728	-0.52240324	-0.48338237	-0.21967815	-0.20834	0.14959785	0.16043587	2.2625525	2.3665345	0.24504514	0.014320168	2.0011773	2.9072011	4.6474586	7.5155182	2.5469499	2.940567	-0.27458835	0.92007327	-0.27458835	0.92007327	-0.22737682	-1.4282674	0	0	1.0135922	4.4551148	2.2958357	4.2460785	0	0	14	14	14	14	1	1	0	0	4.1666665	9.090909	1.6326531	4.1326532	0.97959185	2.5	3.1522384	6.1692924	1.1519974	2.6813617	0.64338934	1.557312	0.60522842	1.5038276	2	3	1	2	0	0	-0.405	0.84200001	0.00436	-1.68738	3.3725078	2.4007616	-26311.287	-46150.121	-96559.266	-213193.36	-51.712818	-47.803028	-10.28507	-9.1571102	10.28507	9.1571102	1.31565	-0.40705001	2.3251252	4.2512074	0	0.34937301	0.29971701	0.70911866	0.70388353	5	6	1	1	0	2	0	0	0.65623641	1.1404934	-0.65623641	-1.1404934	0.33680174	0.21883751	0.5423854	0.3207891	47.485954	27.206198	0	38.316223	0	0	8.6190128	17.238026	12.949531	12.949531	0	0	0	0	8.701313	36.764713	0	12.254904	0	0	0	0	0	13.566921	13.566921	0.13689101	9.1548758	0.70857805	0.78697503	0.24497285	0.42843127	0.14983456	0.1356919	0.29142195	0.21302497	0.75502712	0.57156873	0.14158741	0.077333078	64.806282	131.78006	22.405125	71.741409	13.703812	22.721796	26.653343	35.671326	69.054497	95.709976	12.949531	12.949531	0.33333334	0.5	0.5	1	3.6123884	2.4602141	-23947.609	-42333.41	-93333.883	-209065.2	-48.73769	-52.27676	-9.4938097	-9.3828201	9.4938097	9.3828201	1.1921999	-0.35644999	209.33469	902.12683	71.057747	269.89685	144.22516	633.85114	203.38647	900.50568	90.910721	277.06885	108.9137	623.40216	9.5102673	1.6558236	91.459625	167.45139	91.459625	167.45139	2	3	0	0	1.568341	2.442914	1	1	0	0.18181819	-0.1036	0.79409999	18.01075	43.897076	5.2587838	5.2587838	23.862217	0	18.439579	0	0	27.047791	0	35.383869	0	0	0	70.572739	37.736813	0	0	5.2434282	2.22437	4.1511898	23.862217	23.862217	0	10.999887	18.01075	0	0	8.4290028	0	32.897186	37.736813	70.572739	23.698362	5.2587838	0	35.383869	1.2497499	2.3334084	1.2176223	1.5964022	0.61865163	0.27923176	29.1	52.32	0.91829586	0.68403846	3.5849626	4.4594316	1.4294733	2.4086046	4.7962174	6.6027679	91.459625	167.45139	115.18266	204.23987	87.625	147.875	108.77003	170.41339	13.566921	16.070677	5.6825762	17.742489	51.916496	109.55946	12.949531	12.949531	19.249496	33.813168	4.6173053	5.0051484	0.20615879	0.19775978	3.0937526	2.941407	1.9276944	2.2728724	1.0172039	1.3862908	0.58424115	0.56084126	0.3019253	0.23217136	0.12104802	0.092002586	0.023477187	0.033553623	0	0.005790888	275.875	439	152.875	256.125	127	193.125	119.375	163	109.375	131.375	85.375	98.25	29	57.875	11.5	33	6.5383482	6.5	6.5192022	6.5192022	0.5	0.5	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-1.8467046	-2.1421161	-1.8396996	-2.1287825	-1.8360082	-2.1233294	-5.8002653	-6.4073396	-5.6671758	-6.3706994	-5.5642829	-6.1575761	1.115465	1.1720406	160.375	153.5	161.875	192.25	94.875	135.25	43	47.125	20.125	17.75	8.25	7.125	1.5	2.875	0	0.625	0.17814961	0.1223301	0.069109946	0.048312884	1.3469571	0.6557731	1.2558124	0.57908589	1.5146338	0.65317345	1.686355	0.77698535	1.8090171	0.94503182	1.5906721	0.96026289	0.30876905	0.76151299	0.66413158	0.48754361	0.99113613	0.68025154	2.4341803	1.3320113	3.0692322	2.0154154	3.1519494	2.9007404	3.1186779	4.3531113	3.4092491	5.1898084	3.9006975	5.6365938	0	5.6027002	1.1625339	1.2812666	212.14436	298.92297	246.625	383	525.25	743.25	268.375	430.375	129.875	202.875	53.625	67	22.625	23.625	8.25	7.875	1.5	2.875	0	0.625	364.875	589.75	106.5	238.125	35	67.625	10.625	19.875	2.5	5.875	0	0.75	0	0	85.105995	151.16499	26	156	2	13	26	50
2-pyrrolidinone	4-methoxybenzamide	Yes	OP	O=C1NCCC1	O=C(N)c1ccc(OC)cc1	3.8248222	2.7908022	-26206.326	-46022.719	-96502.063	-212638.92	-44.429642	-54.113819	-9.9327898	-9.3162498	9.9327898	9.3162498	1.52703	-0.16508999	13.609551	22.785137	241.62013	335.47723	241.62013	335.47723	1	1	1	1	0	0	0	0	1	2	0	6	13	20	1	1	2	3	6	11	3	7	20.454231	31.909237	1.5734024	1.5954618	4	8	0	0	0	7	9	0	1	1	1	2	0	0	0	2.2356269	2.2813592	-2.4219031	-2.259567	-0.5039835	-0.60869431	0.41262397	0.61790943	2.6072671	2.2241788	-2.524698	-2.4582722	-0.48087785	-0.52005011	0.36757794	0.67466301	2.5895712	2.3450496	-2.1946924	-1.9693396	-0.3041096	-0.4403376	0.55134887	0.78541851	2.8609173	2.5315619	9.2704487	12.052863	0	2	0	0.18181819	0	6	13	20	1	1	6	11	2	2	0	2	0	0.18181819	12	13	0	0	4.4057775	8.2675848	3.5295687	6.203248	2.6213202	4.809401	2.6986706	5.5604777	2.8938468	5.236382	2.161231	3.1765389	1.3535534	2.0713673	1.4082483	2.9663265	0	0	0	0	0.9712525	1.0443177	0.73887861	0.7401346	3	7	11.419573	11.421377	7.8887615	3.6022806	-18.1514	-15.469931	-18.343103	-4.0764575	0.000475249	3.76E-14	0	0	8.97E+11	3.32E+09	-1.6925874	-5.5599508	8.97E+11	3.32E+09	-10.616255	-11.852871	2.4075651	4.2032394	4.6026363	10.610707	19.465874	7.6923141	-0.19170381	11.393473	-0.84743094	-0.81698471	-0.41714808	-0.42801765	0.053093534	0.055204235	2.0343549	2.0724409	-1.1654902	-1.3703341	-0.34246147	-0.3240791	0.016158475	0.14551947	2.0078773	2.1824493	-0.52240324	-0.48338148	-0.21967815	-0.20907372	0.14959785	0.16667524	2.2625525	2.3612549	0.24504514	0.010801971	2.0011773	2.8965302	4.6474586	7.5536389	2.5469499	3.0559096	-0.27458835	0.91999841	-0.27458835	0.91999841	-0.22737682	-1.4228939	0	0	1.0135922	4.4672742	2.2958357	4.2477112	0	0	14	14	14	14	1	1	0	0	4.1666665	9.090909	1.6326531	4.1326532	0.97959185	2.5	3.1522384	6.1692924	1.1519974	2.6813617	0.64338934	1.557312	0.60522842	1.5038276	2	3	1	2	0	0	-0.405	0.80500001	0.00436	-1.68738	3.3725078	2.9642148	-26311.287	-46151.426	-96559.266	-211369.16	-51.712818	-49.903641	-10.28507	-9.2033005	10.28507	9.2033005	1.31565	-0.37575999	2.3251252	4.2512074	0	0.34937301	0.14604449	0.70911866	0.85708708	5	6	1	1	0	2	0	0	0.65623641	1.1375433	-0.65623641	-1.1375433	0.33680174	0.21933587	0.5423854	0.32162181	47.485954	27.206198	0	38.316223	0	0	8.6190128	17.238026	12.949531	12.949531	0	0	0	0	8.701313	49.019615	0	0	0	0	0	0	0	13.566921	13.566921	0.13689101	9.1548758	0.70857805	0.78697503	0.24497285	0.42843127	0.14983456	0.1356919	0.29142195	0.21302497	0.75502712	0.57156873	0.14158741	0.077333078	64.806282	131.78006	22.405125	71.741409	13.703812	22.721796	26.653343	35.671326	69.054497	95.709976	12.949531	12.949531	0.33333334	0.42857143	0.5	0.75	3.6123884	2.9696717	-23947.609	-42333.941	-93333.883	-207259.55	-48.73769	-52.806019	-9.4938097	-9.3819904	9.4938097	9.3819904	1.1921999	-0.28814	209.33469	1021.5976	71.057747	148.96545	144.22516	874.22925	203.38647	1020.0005	90.910721	240.87384	108.9137	779.1087	9.5102673	1.6150984	91.459625	167.45139	91.459625	167.45139	2	4	0	0	1.568341	2.5996466	1	1	0	0.81818181	-0.1036	0.79409999	18.01075	43.897076	5.2587838	5.2587838	23.862217	0	18.439579	0	0	27.047791	0	35.383869	0	0	0	70.572739	37.736813	0	0	5.2434282	2.22437	4.1511898	23.862217	23.862217	0	10.999887	18.01075	0	0	8.4290028	0	32.897186	37.736813	70.572739	23.698362	5.2587838	0	35.383869	1.2497499	2.6823459	1.2176223	1.248961	0.61865163	0.27878299	29.1	52.32	0.91829586	0.68403846	3.5849626	4.4594316	1.4294733	2.5410447	4.7962174	6.5738969	91.459625	167.45139	115.18266	204.23987	87.625	144.75	108.77003	171.24382	13.566921	16.070677	5.6825762	17.742489	51.916496	109.55946	12.949531	12.949531	19.249496	33.813168	4.6173053	5.7777185	0.20615879	0.19744363	3.0937526	2.9825158	1.9276944	2.3541722	1.0172039	1.4364007	0.58424115	0.55877298	0.3019253	0.23032868	0.12104802	0.086978264	0.023477187	0.033950612	0	0.004726995	275.875	443.375	152.875	259.25	127	192.75	119.375	160.75	109.375	135.75	85.375	101.875	29	65.5	11.5	39.625	6.5383482	0.5	6.5192022	0.5	0.5	0.70710677	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-1.8467046	-2.1104138	-1.8396996	-2.1099284	-1.8360082	-2.0933106	-5.8002653	-6.4074283	-5.6671758	-6.3240848	-5.5642829	-6.3221684	1.115465	1.1757103	160.375	168.875	161.875	204.875	94.875	141	43	45.5	20.125	17.125	8.25	7.875	1.5	2.5	0	0.5	0.17814961	0.11997406	0.069109946	0.052099533	1.3469571	0.69625354	1.2558124	0.69731128	1.5146338	0.99574584	1.686355	1.2582181	1.8090171	1.4440287	1.5906721	0.87712914	0.30876905	0.088403128	0.66413158	0.41167235	0.99113613	0.82210129	2.4341803	1.6333593	3.0692322	2.3517029	3.1519494	3.4187515	3.1186779	4.7999978	3.4092491	5.8536463	3.9006975	6.1035085	0	6.0469999	1.1625339	1.2733648	212.14436	298.0293	246.625	379.5	525.25	765.625	268.375	449.875	129.875	206.625	53.625	65.5	22.625	23.125	8.25	8.375	1.5	2.5	0	0.5	364.875	596.75	106.5	245	35	65.625	10.625	20	2.5	6	0	0.5	0	0	85.105995	151.16499	26	162	2	13	26	50
2-pyrrolidinone	2-methylbenzamide	Yes	OP	O=C1NCCC1	O=C(N)c1c(C)cccc1	3.8248222	3.3556333	-26206.326	-38641.793	-96502.063	-181376.33	-44.429642	-22.184971	-9.9327898	-9.5841103	9.9327898	9.5841103	1.52703	-0.076520003	13.609551	21.983137	241.62013	316.92264	241.62013	316.92264	1	1	1	1	0	0	0	0	1	1	0	6	13	19	1	1	2	2	6	10	3	7	20.454231	28.181297	1.5734024	1.4832262	4	8	0	0	0	7	9	0	1	1	1	1	0	0	0	2.2356269	2.4522195	-2.4219031	-2.2949464	-0.5039835	-0.52643955	0.41262397	0.58827847	2.6072671	2.2725887	-2.524698	-2.4642794	-0.48087785	-0.42567736	0.36757794	0.6819995	2.5895712	2.3768928	-2.1946924	-2.0001154	-0.3041096	-0.3971394	0.55134887	0.72206765	2.8609173	2.5794847	9.2704487	10.136863	0	1	0	0.1	0	6	13	19	1	1	6	10	2	2	0	1	0	0.1	12	12	0	0	4.4057775	7.5604777	3.5295687	5.7949996	2.6213202	4.809401	2.6986706	5.5604777	2.8938468	4.7152143	2.161231	3.0701497	1.3535534	2.5773504	1.4082483	3.5605135	0	0	0	0	0.9712525	0.98571372	0.73887861	0.6982491	3	5	11.419573	9.7442207	7.8887615	2.2760367	-18.1514	-11.468521	-18.343103	-3.2829742	0.000475249	0.000135167	0	0	8.97E+11	2.68E+11	-1.6925874	-2.0331864	8.97E+11	2.68E+11	-10.616255	-11.72131	2.4075651	4.0835924	4.6026363	6.7316403	19.465874	6.6674309	-0.19170381	8.1855469	-0.84743094	-0.81704086	-0.41714808	-0.34146017	0.053093534	0.060865533	2.0343549	2.103482	-1.1654902	-1.3703308	-0.34246147	-0.22331063	0.016158475	0.1405925	2.0078773	2.1954825	-0.52240324	-0.4791854	-0.21967815	-0.18358403	0.14959785	0.16048983	2.2625525	2.3959639	0.24504514	0.041193821	2.0011773	1.9822016	4.6474586	6.4323268	2.5469499	1.8845091	-0.27458835	1.4805064	-0.27458835	1.4805064	-0.22737682	-1.6933185	0	0	1.0135922	4.2678919	2.2958357	4.040843	0	0	14	14	14	14	1	1	0	0	4.1666665	8.1000004	1.6326531	3.4082839	0.97959185	1.9911112	3.1522384	5.2554688	1.1519974	2.0894046	0.64338934	1.1643749	0.60522842	1.09808	2	2	1	2	0	0	-0.405	1.145	0.00436	-2.11092	3.3725078	3.5351949	-26311.287	-38732.316	-96559.266	-180127.56	-51.712818	-20.58934	-10.28507	-9.59478	10.28507	9.59478	1.31565	-0.18227001	2.3251252	4.0626645	0	0.34937301	0.35455284	0.70911866	0.68002295	5	6	1	1	0	1	0	0	0.65623641	0.94060105	-0.65623641	-0.94060105	0.33680174	0.26552799	0.5423854	0.38895503	47.485954	15.004698	0	17.061544	0	0	8.6190128	17.238026	12.949531	12.949531	0	0	0	0	8.701313	33.211121	0	36.764713	0	0	0	0	0	13.566921	13.566921	0.13689101	6.6511192	0.70857805	0.78243309	0.24497285	0.59163827	0.14983456	0.13262282	0.29142195	0.21756692	0.75502712	0.40836176	0.14158741	0.084944107	64.806282	119.2801	22.405125	90.193871	13.703812	20.21804	26.653343	33.167572	69.054497	62.253799	12.949531	12.949531	0.33333334	0.40000001	0.5	0.66666669	3.6123884	3.375421	-23947.609	-35571.645	-93333.883	-176212.33	-48.73769	-22.473249	-9.4938097	-9.6924801	9.4938097	9.6924801	1.1921999	-0.080159999	209.33469	640.38373	71.057747	223.19135	144.22516	428.07513	203.38647	629.50098	90.910721	270.05072	108.9137	357.47525	9.5102673	12.857742	91.459625	152.44768	91.459625	152.44768	2	3	0	0	1.568341	2.1766391	1	1	0	0.1	-0.1036	1.09392	18.01075	32.897186	5.2587838	5.2587838	23.862217	0	18.439579	0	0	30.233366	0	0	0	0	0	70.572739	37.736813	0	0	33.326015	2.22437	3.9696901	23.862217	23.862217	0	0	18.01075	0	0	6.37115	0	32.897186	37.736813	70.572739	23.698362	5.2587838	0	33.326015	1.2497499	1.934359	1.2176223	1.6966461	0.61865163	0.39260253	29.1	43.09	0.91829586	0.72192812	3.5849626	4.321928	1.4294733	2.1508632	4.7962174	6.3392239	91.459625	152.44768	115.18266	193.57848	87.625	137.125	108.77003	161.5265	13.566921	13.566921	5.6825762	17.742489	51.916496	97.059509	12.949531	12.949531	19.249496	31.30941	4.6173053	5.5076456	0.20615879	0.24896024	3.0937526	2.9334712	1.9276944	2.1369221	1.0172039	1.086759	0.58424115	0.48707041	0.3019253	0.22500554	0.12104802	0.093774132	0.023477187	0.036886763	0	0.007750335	275.875	443.75	152.875	248.5	127	188.625	119.375	166.875	109.375	143.125	85.375	116.875	29	61.25	11.5	27.125	6.5383482	0.5	6.5192022	0.5	0.5	0.70710677	0.5	0.70710677	0.5	0.5	0.70710677	0.5	-1.8467046	-2.1767681	-1.8396996	-2.1647606	-1.8360082	-2.1616585	-5.8002653	-6.4895892	-5.6671758	-6.4377151	-5.5642829	-6.4141817	1.115465	1.1453627	160.375	130.75	161.875	146.5	94.875	86.625	43	33.875	20.125	14.375	8.25	6.375	1.5	2.75	0	0.5	0.17814961	0.11398277	0.069109946	0.046441946	1.3469571	1.0956171	1.2558124	0.9639799	1.5146338	1.0772038	1.686355	1.3586004	1.8090171	1.5964013	1.5906721	1.5651569	0.30876905	0.63523316	0.66413158	0.51671469	0.99113613	0.77928686	2.4341803	2.1253989	3.0692322	3.1520483	3.1519494	3.8580523	3.1186779	4.4489665	3.4092491	5.0633683	3.9006975	5.224546	0	5.0328765	1.1625339	1.2822367	212.14436	279.39459	246.625	358.25	525.25	679.625	268.375	359.25	129.875	157.5	53.625	56	22.625	21.5	8.25	7.75	1.5	2.75	0	0.5	364.875	548.875	106.5	212.75	35	70.875	10.625	22.125	2.5	7.125	0	1.375	0	0	85.105995	135.166	26	114	2	12	26	46
2-pyrrolidinone	3-methylbenzamide	Yes	OP	O=C1NCCC1	O=C(N)c1cc(C)ccc1	3.8248222	3.3975573	-26206.326	-38642.844	-96502.063	-178162.97	-44.429642	-23.237789	-9.9327898	-9.6496096	9.9327898	9.6496096	1.52703	-0.17439	13.609551	21.983137	241.62013	320.50458	241.62013	320.50458	1	1	1	1	0	0	0	0	1	1	0	6	13	19	1	1	2	2	6	10	3	7	20.454231	28.181297	1.5734024	1.4832262	4	8	0	0	0	7	9	0	1	1	1	1	0	0	0	2.2356269	2.3725212	-2.4219031	-2.2890062	-0.5039835	-0.57894164	0.41262397	0.6277042	2.6072671	2.2538128	-2.524698	-2.459646	-0.48087785	-0.47437739	0.36757794	0.69100052	2.5895712	2.3759024	-2.1946924	-1.992982	-0.3041096	-0.43203786	0.55134887	0.77357233	2.8609173	2.564034	9.2704487	10.136863	0	1	0	0.1	0	6	13	19	1	1	6	10	2	2	0	1	0	0.1	12	12	0	0	4.4057775	7.5604777	3.5295687	5.7949996	2.6213202	4.809401	2.6986706	5.5604777	2.8938468	4.6983771	2.161231	3.0641665	1.3535534	2.5713673	1.4082483	3.5436769	0	0	0	0	0.9712525	0.96289223	0.73887861	0.6982491	3	5	11.419573	1.9848717	7.8887615	2.1835983	-18.1514	-15.04337	-18.343103	-9.5909004	0.000475249	6.37E-15	0	0	8.97E+11	6.33E+11	-1.6925874	-3.3202224	8.97E+11	6.33E+11	-10.616255	-12.476346	2.4075651	3.9855051	4.6026363	5.2123423	19.465874	5.4066691	-0.19170381	5.4524698	-0.84743094	-0.81707257	-0.41714808	-0.36714935	0.053093534	0.069303557	2.0343549	2.090143	-1.1654902	-1.3703432	-0.34246147	-0.24521233	0.016158475	0.1510638	2.0078773	2.1883729	-0.52240324	-0.47907156	-0.21967815	-0.20004645	0.14959785	0.17579947	2.2625525	2.3837216	0.24504514	0.015019448	2.0011773	1.9816669	4.6474586	6.4235063	2.5469499	1.8736858	-0.27458835	1.4830941	-0.27458835	1.4830941	-0.22737682	-1.6928421	0	0	1.0135922	4.2678924	2.2958357	4.040843	0	0	14	14	14	14	1	1	0	0	4.1666665	8.1000004	1.6326531	3.4082839	0.97959185	2.2857144	3.1522384	5.2554688	1.1519974	2.0894046	0.64338934	1.336655	0.60522842	1.09808	2	2	1	2	0	0	-0.405	1.184	0.00436	-2.11092	3.3725078	3.4425669	-26311.287	-38729.516	-96559.266	-177262.45	-51.712818	-17.79425	-10.28507	-9.6228704	10.28507	9.6228704	1.31565	-0.39816001	2.3251252	4.0589261	0	0.34937301	0.26342458	0.70911866	0.74091768	5	6	1	1	0	1	0	0	0.65623641	0.93862975	-0.65623641	-0.93862975	0.33680174	0.26582408	0.5423854	0.38977951	47.485954	15.004698	0	17.061544	0	0	8.6190128	17.238026	12.949531	12.949531	0	0	0	0	8.701313	45.466026	0	24.509808	0	0	0	0	0	13.566921	13.566921	0.13689101	6.6511192	0.70857805	0.78243309	0.24497285	0.59163827	0.14983456	0.13262282	0.29142195	0.21756692	0.75502712	0.40836176	0.14158741	0.084944107	64.806282	119.2801	22.405125	90.193871	13.703812	20.21804	26.653343	33.167572	69.054497	62.253799	12.949531	12.949531	0.33333334	0.40000001	0.5	0.66666669	3.6123884	3.3851993	-23947.609	-35572.828	-93333.883	-173424.64	-48.73769	-23.6556	-9.4938097	-9.6903696	9.4938097	9.6903696	1.1921999	-0.31608999	209.33469	729.42969	71.057747	191.73344	144.22516	539.27649	203.38647	727.84949	90.910721	213.15866	108.9137	514.69073	9.5102673	1.5803201	91.459625	152.44768	91.459625	152.44768	2	3	0	0	1.568341	2.3230469	1	1	0	0.1	-0.1036	1.09392	18.01075	32.897186	5.2587838	5.2587838	23.862217	0	18.439579	0	0	30.233366	0	0	0	0	0	70.572739	37.736813	0	0	33.326015	2.22437	3.9696901	23.862217	23.862217	0	0	18.01075	0	0	6.37115	0	32.897186	37.736813	70.572739	23.698362	5.2587838	0	33.326015	1.2497499	2.343612	1.2176223	1.432463	0.61865163	0.28721869	29.1	43.09	0.91829586	0.72192812	3.5849626	4.321928	1.4294733	2.2245147	4.7962174	6.3255587	91.459625	152.44768	115.18266	193.57848	87.625	140.375	108.77003	162.81767	13.566921	13.566921	5.6825762	17.742489	51.916496	97.059509	12.949531	12.949531	19.249496	31.30941	4.6173053	5.8931985	0.20615879	0.22512236	3.0937526	2.9285431	1.9276944	2.0772357	1.0172039	1.1664014	0.58424115	0.48307699	0.3019253	0.22631633	0.12104802	0.091122448	0.023477187	0.037723511	0	0.002318737	275.875	439.625	152.875	255.25	127	194	119.375	170.875	109.375	147	85.375	104	29	58.375	11.5	31.875	6.5383482	6.5	6.5192022	0.5	0.5	6.5192022	0.5	0.5	0.5	0.5	0.70710677	1	-1.8467046	-2.0950401	-1.8396996	-2.0781298	-1.8360082	-2.0758641	-5.8002653	-6.4584117	-5.6671758	-6.4049492	-5.5642829	-5.9722304	1.115465	1.1572834	160.375	135.125	161.875	145.375	94.875	101.75	43	38.5	20.125	16.25	8.25	7.25	1.5	3	0	0.25	0.17814961	0.11340206	0.069109946	0.045354791	1.3469571	1.1332322	1.2558124	1.0308877	1.5146338	1.256081	1.686355	1.5414611	1.8090171	1.802081	1.5906721	1.5866282	0.30876905	0.74815756	0.66413158	0.46073383	0.99113613	0.91160041	2.4341803	2.3083344	3.0692322	3.3034763	3.1519494	4.1188235	3.1186779	4.6437812	3.4092491	5.2100401	3.9006975	5.532908	0	5.4720721	1.1625339	1.2791324	212.14436	286.81549	246.625	366.875	525.25	691.75	268.375	368.375	129.875	167.5	53.625	57.375	22.625	22	8.25	7.75	1.5	3	0	0.25	364.875	556.625	106.5	223	35	65.75	10.625	18.875	2.5	5.75	0	0.5	0	0	85.105995	135.166	26	117	2	11	26	46
2-pyrrolidinone	4-methylbenzamide	Yes	OP	O=C1NCCC1	O=C(N)c1ccc(C)cc1	3.8248222	3.805017	-26206.326	-38643.016	-96502.063	-177404.09	-44.429642	-23.245331	-9.9327898	-9.65347	9.9327898	9.65347	1.52703	-0.21768001	13.609551	21.983137	241.62013	321.11249	241.62013	321.11249	1	1	1	1	0	0	0	0	1	1	0	6	13	19	1	1	2	2	6	10	3	7	20.454231	28.181297	1.5734024	1.4832262	4	8	0	0	0	7	9	0	1	1	1	1	0	0	0	2.2356269	2.3101141	-2.4219031	-2.2873402	-0.5039835	-0.64700824	0.41262397	0.69764048	2.6072671	2.2483799	-2.524698	-2.4589057	-0.48087785	-0.53807992	0.36757794	0.69487619	2.5895712	2.3756328	-2.1946924	-1.9910978	-0.3041096	-0.47558349	0.55134887	0.85431087	2.8609173	2.5595021	9.2704487	10.136863	0	1	0	0.1	0	6	13	19	1	1	6	10	2	2	0	1	0	0.1	12	12	0	0	4.4057775	7.5604777	3.5295687	5.7949996	2.6213202	4.809401	2.6986706	5.5604777	2.8938468	4.6983771	2.161231	3.0641665	1.3535534	2.5713673	1.4082483	3.5436769	0	0	0	0	0.9712525	0.96289223	0.73887861	0.6982491	3	6	11.419573	1.7620943	7.8887615	2.2089384	-18.1514	-15.279956	-18.343103	-9.8216419	0.000475249	4.26E-14	0	0	8.97E+11	3.92E+09	-1.6925874	-1.7270333	8.97E+11	3.92E+09	-10.616255	-12.511865	2.4075651	3.9617312	4.6026363	5.1879759	19.465874	5.4130669	-0.19170381	5.4583135	-0.84743094	-0.8170014	-0.41714808	-0.38691753	0.053093534	0.080421023	2.0343549	2.0835216	-1.1654902	-1.3703294	-0.34246147	-0.26386139	0.016158475	0.16445385	2.0078773	2.1845284	-0.52240324	-0.47882202	-0.21967815	-0.21605732	0.14959785	0.19305076	2.2625525	2.3775785	0.24504514	0.013499177	2.0011773	1.9816463	4.6474586	6.4246197	2.5469499	1.8747274	-0.27458835	1.4827996	-0.27458835	1.4827996	-0.22737682	-1.6924021	0	0	1.0135922	4.2678924	2.2958357	4.040843	0	0	14	14	14	14	1	1	0	0	4.1666665	8.1000004	1.6326531	3.4082839	0.97959185	2.2857144	3.1522384	5.2554688	1.1519974	2.0894046	0.64338934	1.336655	0.60522842	1.09808	2	2	1	2	0	0	-0.405	1.147	0.00436	-2.11092	3.3725078	3.4966872	-26311.287	-38729.77	-96559.266	-176482.55	-51.712818	-18.04668	-10.28507	-9.6500702	10.28507	9.6500702	1.31565	-0.46908	2.3251252	4.0589261	0	0.34937301	0.17617375	0.70911866	0.82792163	5	6	1	1	0	1	0	0	0.65623641	0.93841612	-0.65623641	-0.93841612	0.33680174	0.26587591	0.5423854	0.38986835	47.485954	15.004698	0	17.061544	0	0	8.6190128	17.238026	12.949531	12.949531	0	0	0	0	8.701313	43.257484	0	26.718348	0	0	0	0	0	13.566921	13.566921	0.13689101	6.6511192	0.70857805	0.78243309	0.24497285	0.59163827	0.14983456	0.13262282	0.29142195	0.21756692	0.75502712	0.40836176	0.14158741	0.084944107	64.806282	119.2801	22.405125	90.193871	13.703812	20.21804	26.653343	33.167572	69.054497	62.253799	12.949531	12.949531	0.33333334	0.5	0.5	1	3.6123884	3.7616386	-23947.609	-35572.949	-93333.883	-172734.45	-48.73769	-23.77895	-9.4938097	-9.6449203	9.4938097	9.6449203	1.1921999	-0.34959999	209.33469	773.29382	71.057747	135.95567	144.22516	638.9184	203.38647	771.71356	90.910721	253.41277	108.9137	518.30072	9.5102673	1.5803201	91.459625	152.44768	91.459625	152.44768	2	3	0	0	1.568341	2.3918753	1	1	0	0.1	-0.1036	1.09392	18.01075	32.897186	5.2587838	5.2587838	23.862217	0	18.439579	0	0	30.233366	0	0	0	0	0	70.572739	37.736813	0	0	33.326015	2.22437	3.9696901	23.862217	23.862217	0	0	18.01075	0	0	6.37115	0	32.897186	37.736813	70.572739	23.698362	5.2587838	0	33.326015	1.2497499	2.4720409	1.2176223	1.3010706	0.61865163	0.28721645	29.1	43.09	0.91829586	0.72192812	3.5849626	4.321928	1.4294733	2.3442218	4.7962174	6.3056221	91.459625	152.44768	115.18266	193.57848	87.625	140.375	108.77003	162.1768	13.566921	13.566921	5.6825762	17.742489	51.916496	97.059509	12.949531	12.949531	19.249496	31.30941	4.6173053	6.2479401	0.20615879	0.23329835	3.0937526	2.9396281	1.9276944	2.1289504	1.0172039	1.164983	0.58424115	0.48218927	0.3019253	0.22758242	0.12104802	0.094376348	0.023477187	0.038869463	0	0.003747573	275.875	446.5	152.875	259.75	127	195.75	119.375	173.25	109.375	152.875	85.375	114.625	29	67.75	11.5	36	6.5383482	2.0615528	6.5192022	0.5	0.5	1.5811388	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-1.8467046	-2.0697124	-1.8396996	-2.0691376	-1.8360082	-2.0578001	-5.8002653	-6.3207417	-5.6671758	-6.2385993	-5.5642829	-5.9944386	1.115465	1.162964	160.375	143.25	161.875	150.625	94.875	99.875	43	36.75	20.125	16.125	8.25	8	1.5	3.25	0	0.25	0.17814961	0.11302682	0.069109946	0.05050505	1.3469571	1.1418591	1.2558124	1.1099908	1.5146338	1.4421363	1.686355	1.7202605	1.8090171	1.9524918	1.5906721	1.4032946	0.30876905	0.52573556	0.66413158	0.54823792	0.99113613	0.93121225	2.4341803	2.3865438	3.0692322	3.502857	3.1519494	4.3332839	3.1186779	4.8114443	3.4092491	5.4735327	3.9006975	5.5899043	0	5.3257923	1.1625339	1.26926	212.14436	286.58432	246.625	363.75	525.25	701.375	268.375	377.625	129.875	166.125	53.625	56.375	22.625	22.125	8.25	8.75	1.5	3.25	0	0.25	364.875	558.125	106.5	227	35	66.25	10.625	19.625	2.5	6	0	0.75	0	0	85.105995	135.166	26	120	2	11	26	46
Caffeine	2-nitrobenzoic acid	Yes	OP	O=C1N(C)C(=O)c2n(C)cnc2N1C	O=[N+]([O-])c1c(C(=O)O)cccc1	3.5541387	6.3540125	-60616.941	-56506.293	-330648.41	-253935.31	9.2007999	-56.293678	-8.96031	-10.89665	8.96031	10.89665	-0.34132001	-1.31308	26.75193	19.961966	372.06012	315.18402	372.06012	315.18402	1	1	1	1	0	0	0	0	3	2	5	6	24	17	0	2	3	4	14	12	4	7	42.81982	30.225744	1.7841592	1.7779849	8	7	0	0	0	10	5	0	4	1	2	4	0	0	0	2.247865	2.5854459	-2.4536171	-2.1301708	-0.27941167	-0.58933073	0.10598757	0.65857124	2.4786618	2.2703171	-2.6267395	-2.1223109	-0.17823356	-0.50704771	0.24075854	0.7210108	2.3914192	2.3255181	-2.1531734	-1.8805166	0.010782566	-0.43030608	0.29583871	0.7895571	2.7730138	2.5042048	20.10807	7.6800351	0	2	0	0.16666667	5	6	25	17	2	2	15	12	2	1	0	2	0	0.16666667	18	9	0	0	10.455666	9.1378279	8.1827011	5.9285731	5.5773501	3.809401	6.0165076	4.5604777	6.536581	5.6258979	4.1079278	3.0938363	0.5	2.0773504	0.66666669	2.9831634	0	0	0	0	1.1018099	1.2310865	0.80527008	0.89415747	6	5	-19.307463	20.702192	41.652439	7.2294078	-81.687416	-14.847375	-76.522942	-1.4736782	0.000436039	0.000189208	0	0	1.36E+12	1.69E+12	-2.7155745	-4.4527168	1.36E+12	1.69E+12	-15.601119	-14.593345	7.8322568	3.2006845	12.189993	18.743385	7.730341	11.745589	5.164475	13.373696	-0.84105462	-0.72897232	-0.43118259	-0.46389544	-0.11418443	0.12072768	2.345499	2.0788631	-1.0014238	-0.85474324	-0.29680276	-0.31031492	-0.037	0.18724751	2.3107893	2.1476982	-0.48707736	-0.49113667	-0.12930878	-0.21994182	0.007412363	0.23353656	2.616025	2.3203974	0.036673535	0.030673778	5.9740539	5.0317793	6.9794235	5.4978933	6.9794235	2.5286608	0.63815767	1.2734691	0.63823229	1.5423065	-1.938237	-2.0915129	0	0	5.0606093	5.4038501	5.1533413	4.1094437	0.000187805	-0.99922603	14	3.8890491	10.726212	14	1.0018578	1.0063382	0.000111973	4.2709265	10.515555	10.083333	3.5387523	4.296875	1.4545455	2.4930749	7.0346155	6.7430162	2.2854667	2.7548637	0.91422778	1.5457405	1.1483842	1.5480075	6	5	0	1	0	0	-0.60399997	1.516	-0.68832999	-2.14451	3.9682689	5.8332024	-60812.363	-56673.402	-329817.06	-252318.98	-31.29137	-48.662449	-9.1410704	-10.63893	9.1410704	10.63893	-0.38602	-1.2446899	4.8692617	3.9593544	1	0.40492293	0.50363976	0.6030007	0.56691289	10	6	2	1	0	2	0	0	1.5985926	1.2613411	-1.5985926	-1.2613411	0.20835082	0.23611037	0.2050059	0.25950474	108.10454	12.254904	21.236927	21.089579	4.2653861	2.2085397	17.890114	0	0	10.324173	12.949531	21.408051	17.440542	0	0	12.254904	0	24.509808	0	0	0	19.249496	0	13.566921	47.497971	0	7.7675405	0.70561028	0.4539279	0.15284531	0.57766032	0.15284531	0.34689355	0.29438972	0.54607213	0.84715468	0.42233968	0.1415444	0.19917855	151.49696	72.317734	32.816418	92.03022	32.816418	55.265511	63.20649	86.997734	181.88704	67.285248	30.390074	31.732224	0.33333334	0.40000001	0.5	0.66666669	3.9123623	6.0714993	-53926.449	-51663.715	-319119.19	-246172.5	-47.614262	-68.8899	-8.9703598	-10.9046	8.9703598	10.9046	-0.53068	-1.28169	1209.5897	852.42932	487.85779	414.6886	726.50513	466.78662	1204.8164	823.38336	622.51453	384.44003	582.22906	436.20477	4.8460689	31.784515	214.70346	159.31546	214.70346	159.31546	4	3	0	1	2.4957504	2.2584734	2	1	0.42857143	0	0.42109999	1.293	3.1243138	0	31.897676	14.83108	0	0	0	76.320236	26.618963	27.047791	65.794373	0	0	0	16.78553	70.572739	0	0	59.087322	2.7567475	4.9381499	4.0055699	47.724434	30.947832	21.808937	0	3.1243138	76.320236	2.7567475	3.185575	2.3279202	2.7567475	16.78553	70.572739	10.088739	7.7454643	98.691559	0	2.3193624	1.9347379	1.9344759	1.6330873	0.44416571	0.33884865	58.439999	83.120003	0.61744827	0.65002245	4.9068904	4.5849624	2.2940331	2.2819316	7.362936	6.8899331	214.70346	159.31546	241.15387	186.90221	176.25	135.75	204.73689	162.56578	32.816418	0	0	0	108.39793	76.170105	66.371155	48.639549	32.816418	27.133842	1.8182803	4.733634	0.23681289	0.14361867	2.8686626	2.9683447	2.4035611	2.4274874	1.5731322	1.6398383	0.55920309	0.84196991	0.21493635	0.32915705	0.047772031	0.073528334	0.000505434	0.003252617	0	0	487	418.5	294.125	226.25	223.25	163.375	177.625	132.375	138.125	111.625	114	85.75	78.375	47.625	58.625	24.125	0.5	7.0887237	0.5	6.8738637	0.70710677	0.70710677	0.5	0.5	0.5	0.70710677	0.70710677	0.5	-2.6971712	-2.2728889	-2.6862466	-2.2499936	-2.6308494	-2.2314031	-5.0812378	-5.4909844	-4.9571161	-5.2129159	-4.9015346	-4.9392242	1.1927823	1.1661441	253.125	191.625	357.125	283	218.125	231.875	67.75	91.5	21.75	28.25	4.625	7	0.125	0.25	0	0	0.09742441	0.17750573	0.026038002	0.052880075	0.74118751	1.4815019	0.65735382	1.5059248	0.73542285	1.6592076	0.96832788	2.1005094	1.2738143	2.3891401	1.2781007	2.4459577	0.87271971	1.637305	0.5578447	0.90588033	0.26508075	0.45692596	0.66608649	1.4336166	0.95081586	2.0111544	1.2040219	2.5311062	1.4012042	3.0805688	3.135484	4.1225567	5.3640709	4.9418616	0	0	1.3115474	1.2744392	330.14438	291.3046	433	371.25	831	769.375	522.125	482.625	246	260	67.75	95.375	21.75	29	4.625	7	0.125	0.25	0	0	577.875	577.75	165	199.625	27.875	28.125	0	3.875	0	0.75	0	0	0	0	194.194	167.12	258	188	25	16	76	56
Caffeine	3-nitrobenzoic acid	Yes	OP	O=C1N(C)C(=O)c2n(C)cnc2N1C	O=[N+]([O-])c1cc(C(=O)O)ccc1	3.5541387	3.3179007	-60616.941	-56512.535	-330648.41	-246337.03	9.2007999	-62.5326	-8.96031	-10.97054	8.96031	10.97054	-0.34132001	-1.46244	26.75193	19.961966	372.06012	319.88965	372.06012	319.88965	1	1	1	1	0	0	0	0	3	2	5	6	24	17	0	2	3	4	14	12	4	7	42.81982	30.225744	1.7841592	1.7779849	8	7	0	0	0	10	5	0	4	1	2	4	0	0	0	2.247865	2.4419808	-2.4536171	-2.1325345	-0.27941167	-0.60297489	0.10598757	0.66774911	2.4786618	2.246711	-2.6267395	-2.1157587	-0.17823356	-0.52026588	0.24075854	0.73094034	2.3914192	2.3240469	-2.1531734	-1.8773893	0.010782566	-0.44095275	0.29583871	0.80073094	2.7730138	2.4975996	20.10807	7.6800351	0	2	0	0.16666667	5	6	25	17	2	2	15	12	2	1	0	2	0	0.16666667	18	9	0	0	10.455666	9.1378279	8.1827011	5.9285731	5.5773501	3.809401	6.0165076	4.5604777	6.536581	5.6090608	4.1079278	3.0878534	0.5	2.0713673	0.66666669	2.9663265	0	0	0	0	1.1018099	1.2276951	0.80527008	0.89415747	6	6	-19.307463	30.820707	41.652439	7.124001	-81.687416	2.9053838	-76.522942	12.996028	0.000436039	-1.11E-14	0	0	1.36E+12	5.45E+11	-2.7155745	-3.4078498	1.36E+12	5.45E+11	-15.601119	-12.262068	7.8322568	3.0656977	12.189993	13.737476	7.730341	7.6349802	5.164475	10.090644	-0.84105462	-0.71262687	-0.43118259	-0.46935239	-0.11418443	0.14153688	2.345499	2.0649443	-1.0014238	-0.85437024	-0.29680276	-0.35036027	-0.037	0.19577299	2.3107893	2.1428103	-0.48707736	-0.49121353	-0.12930878	-0.22698547	0.007412363	0.23925696	2.616025	2.3130014	0.036673535	0	5.9740539	5.1219287	6.9794235	5.8744531	6.9794235	2.9842839	0.63815767	1.1375784	0.63823229	1.4041466	-1.938237	-2.000941	0	0	5.0606093	5.3978744	5.1533413	4.1086416	0.000187805	-0.99786597	14	4.3301258	10.726212	14	1.0018578	1.0153724	0.000111973	3.6662633	10.515555	10.083333	3.5387523	4.296875	1.4545455	2.7777777	7.0346155	6.7430162	2.2854667	2.7548637	0.91422778	1.7222602	1.1483842	1.5480075	6	5	0	1	0	0	-0.60399997	1.5549999	-0.68832999	-2.14451	3.9682689	4.4463406	-60812.363	-56674.18	-329817.06	-244828.23	-31.29137	-49.441441	-9.1410704	-10.68432	9.1410704	10.68432	-0.38602	-1.50894	4.8692617	3.955616	1	0.40492293	0.24543263	0.6030007	0.75456738	10	6	2	1	0	2	0	0	1.5985926	1.2066463	-1.5985926	-1.2066463	0.20835082	0.2415372	0.2050059	0.27140298	108.10454	24.509808	21.236927	23.298119	4.2653861	0	17.890114	0	0	10.324173	12.949531	21.408051	17.440542	0	0	12.254904	0	12.254904	0	0	0	19.249496	0	13.566921	47.497971	0	7.7675405	0.70561028	0.4539279	0.15284531	0.50073808	0.15284531	0.34689355	0.29438972	0.54607213	0.84715468	0.49926195	0.1415444	0.19917855	151.49696	72.317734	32.816418	79.775314	32.816418	55.265511	63.20649	86.997734	181.88704	79.540146	30.390074	31.732224	0.33333334	0.5	0.5	1	3.9123623	3.3706806	-53926.449	-51668.234	-319119.19	-239102.72	-47.614262	-73.060822	-8.9703598	-10.94373	8.9703598	10.94373	-0.53068	-1.4852	1209.5897	1093.5754	487.85779	268.39908	726.50513	825.17633	1204.8164	1093.5754	622.51453	271.76022	582.22906	821.81525	4.8460689	0	214.70346	159.31546	214.70346	159.31546	4	3	0	1	2.4957504	2.5580566	2	1	0.42857143	0.75	0.42109999	1.293	3.1243138	0	31.897676	14.83108	0	0	0	76.320236	26.618963	27.047791	65.794373	0	0	0	16.78553	70.572739	0	0	59.087322	2.7567475	4.9381499	4.0055699	47.724434	30.947832	21.808937	0	3.1243138	76.320236	2.7567475	3.185575	2.3279202	2.7567475	16.78553	70.572739	10.088739	7.7454643	98.691559	0	2.3193624	2.1152375	1.9344759	1.5793339	0.44416571	0	58.439999	83.120003	0.61744827	0.65002245	4.9068904	4.5849624	2.2940331	2.4735358	7.362936	6.8644905	214.70346	159.31546	241.15387	186.90221	176.25	136.125	204.73689	163.06297	32.816418	0	0	0	108.39793	76.170105	66.371155	48.639549	32.816418	27.133842	1.8182803	3.2753377	0.23681289	0.15226351	2.8686626	3.0238528	2.4035611	2.639766	1.5731322	1.9439275	0.55920309	0.7341072	0.21493635	0.31604984	0.047772031	0.10906146	0.000505434	0.020932784	0	0	487	460.25	294.125	262.625	223.25	185	177.625	146.25	138.125	118.5	114	93.625	78.375	66.875	58.625	44.75	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.5	0.5	0.5	1	0.70710677	0.5	-2.6971712	-2.3460646	-2.6862466	-2.3408315	-2.6308494	-2.3273988	-5.0812378	-5.8162389	-4.9571161	-5.7057824	-4.9015346	-5.6180167	1.1927823	1.1805353	253.125	219	357.125	314.375	218.125	246.375	67.75	82.875	21.75	28.75	4.625	10	0.125	1.875	0	0	0.09742441	0.15945946	0.026038002	0.068376072	0.74118751	0.70992792	0.65735382	0.65453178	0.73542285	0.68254882	0.96832788	0.78135705	1.2738143	0.88077247	1.2781007	0.78107303	0.87271971	0.51429343	0.5578447	0.61047041	0.26508075	0.27809304	0.66608649	0.56661576	0.95081586	0.93701535	1.2040219	1.9095407	1.4012042	2.6019382	3.135484	3.4157531	5.3640709	3.7768512	0	0	1.3115474	1.2615823	330.14438	296.15588	433	373.625	831	822.75	522.125	529.125	246	276.5	67.75	86.75	21.75	29.5	4.625	10	0.125	1.875	0	0	577.875	603.75	165	214.75	27.875	30.125	0	3.875	0	0.75	0	0	0	0	194.194	167.12	258	197	25	15	76	56
Caffeine	4-nitrobenzoic acid	No	OP	O=C1N(C)C(=O)c2n(C)cnc2N1C	O=[N+]([O-])c1ccc(C(=O)O)cc1	3.5541387	3.4239056	-60616.941	-56511.996	-330648.41	-244269.45	9.2007999	-61.994289	-8.96031	-10.89753	8.96031	10.89753	-0.34132001	-1.73095	26.75193	19.961966	372.06012	321.18588	372.06012	321.18588	1	1	1	1	0	0	0	0	3	2	5	6	24	17	0	2	3	4	14	12	4	7	42.81982	30.225744	1.7841592	1.7779849	8	7	0	0	0	10	5	0	4	1	2	4	0	0	0	2.247865	2.3313606	-2.4536171	-2.1332881	-0.27941167	-0.61680239	0.10598757	0.68517178	2.4786618	2.2399044	-2.6267395	-2.1139612	-0.17823356	-0.52472401	0.24075854	0.75765908	2.3914192	2.3236077	-2.1531734	-1.8764277	0.010782566	-0.4641057	0.29583871	0.82216877	2.7730138	2.4956498	20.10807	7.6800351	0	2	0	0.16666667	5	6	25	17	2	2	15	12	2	1	0	2	0	0.16666667	18	9	0	0	10.455666	9.1378279	8.1827011	5.9285731	5.5773501	3.809401	6.0165076	4.5604777	6.536581	5.6090608	4.1079278	3.0878534	0.5	2.0713673	0.66666669	2.9663265	0	0	0	0	1.1018099	1.2154181	0.80527008	0.89415747	6	7	-19.307463	36.625065	41.652439	7.1043973	-81.687416	9.0390482	-76.522942	19.180468	0.000436039	-2.77E-14	0	0	1.36E+12	1.97E+12	-2.7155745	-4.0104113	1.36E+12	1.97E+12	-15.601119	-12.274323	7.8322568	3.1228781	12.189993	13.744118	7.730341	7.2173209	5.164475	10.14142	-0.84105462	-0.69639415	-0.43118259	-0.46420157	-0.11418443	0.13456658	2.345499	2.0592437	-1.0014238	-0.85413015	-0.29680276	-0.32735738	-0.037	0.19468829	2.3107893	2.1402073	-0.48707736	-0.49112451	-0.12930878	-0.23003867	0.007412363	0.24034032	2.616025	2.3093266	0.036673535	0	5.9740539	5.1395617	6.9794235	5.9470911	6.9794235	3.0759397	0.63815767	1.1095557	0.63823229	1.3800148	-1.938237	-1.9843236	0	0	5.0606093	5.401701	5.1533413	4.1091552	0.000187805	-0.99738365	14	4.4188299	10.726212	14	1.0018578	1.0183356	0.000111973	3.5447857	10.515555	10.083333	3.5387523	4.296875	1.4545455	2.7777777	7.0346155	6.7430162	2.2854667	2.7548637	0.91422778	1.7222602	1.1483842	1.5480075	6	5	0	1	0	0	-0.60399997	1.518	-0.68832999	-2.14451	3.9682689	3.910464	-60812.363	-56675.496	-329817.06	-242876.14	-31.29137	-50.748821	-9.1410704	-10.61972	9.1410704	10.61972	-0.38602	-1.43768	4.8692617	3.955616	1	0.40492293	0.13843702	0.6030007	0.86156297	10	6	2	1	0	2	0	0	1.5985926	1.1885309	-1.5985926	-1.1885309	0.20835082	0.24504295	0.2050059	0.27554139	108.10454	26.718348	21.236927	21.089579	4.2653861	0	17.890114	0	0	10.324173	12.949531	21.408051	17.440542	0	0	24.509808	0	0	0	0	0	19.249496	0	13.566921	47.497971	0	7.7675405	0.70561028	0.4539279	0.15284531	0.50073808	0.15284531	0.34689355	0.29438972	0.54607213	0.84715468	0.49926195	0.1415444	0.19917855	151.49696	72.317734	32.816418	79.775314	32.816418	55.265511	63.20649	86.997734	181.88704	79.540146	30.390074	31.732224	0.33333334	0.42857143	0.5	0.75	3.9123623	3.7504435	-53926.449	-51667.707	-319119.19	-236947.09	-47.614262	-72.882149	-8.9703598	-10.89008	8.9703598	10.89008	-0.53068	-1.69427	1209.5897	1226.1533	487.85779	169.74501	726.50513	1056.4083	1204.8164	1226.1533	622.51453	351.8157	582.22906	874.33759	4.8460689	0	214.70346	159.31546	214.70346	159.31546	4	4	0	0	2.4957504	2.708683	2	1	0.42857143	0	0.42109999	1.293	3.1243138	0	31.897676	14.83108	0	0	0	76.320236	26.618963	27.047791	65.794373	0	0	0	16.78553	70.572739	0	0	59.087322	2.7567475	4.9381499	4.0055699	47.724434	30.947832	21.808937	0	3.1243138	76.320236	2.7567475	3.185575	2.3279202	2.7567475	16.78553	70.572739	10.088739	7.7454643	98.691559	0	2.3193624	2.3501408	1.9344759	1.33769	0.44416571	0	58.439999	83.120003	0.61744827	0.65002245	4.9068904	4.5849624	2.2940331	2.6133058	7.362936	6.8320513	214.70346	159.31546	241.15387	186.90221	176.25	137.5	204.73689	162.22215	32.816418	0	0	0	108.39793	76.170105	66.371155	48.639549	32.816418	27.133842	1.8182803	2.8021433	0.23681289	0.17614825	2.8686626	3.0802639	2.4035611	2.7987235	1.5731322	2.2440007	0.55920309	0.69288176	0.21493635	0.25789443	0.047772031	0.047577064	0.000505434	0.005552572	0	0	487	448.5	294.125	259.125	223.25	182.75	177.625	138	138.125	103.375	114	81.375	78.375	62.375	58.625	46.625	0.5	0.5	0.5	0.5	0.70710677	1	0.5	1	0.5	1.118034	0.70710677	0.5	-2.6971712	-2.3162749	-2.6862466	-2.3135495	-2.6308494	-2.3052547	-5.0812378	-5.3163619	-4.9571161	-5.2465367	-4.9015346	-5.1376472	1.1927823	1.1819232	253.125	232.875	357.125	346.875	218.125	270.875	67.75	72.125	21.75	22.5	4.625	3.375	0.125	0.625	0	0	0.09742441	0.12859097	0.026038002	0.025362318	0.74118751	0.52892375	0.65735382	0.50073993	0.73542285	0.42470616	0.96832788	0.30174422	1.2738143	0.28244919	1.2781007	0.24912761	0.87271971	0.41721895	0.5578447	0.64258498	0.26508075	0.1815457	0.66608649	0.15522556	0.95081586	0.24244481	1.2040219	1.3889649	1.4012042	2.397295	3.135484	4.231811	5.3640709	6.3769078	0	0	1.3115474	1.2547381	330.14438	293.98566	433	368.875	831	843.625	522.125	569.875	246	295.5	67.75	76	21.75	23.5	4.625	3.5	0.125	0.625	0	0	577.875	610.75	165	223	27.875	24.625	0	3.875	0	1	0	0.125	0	0	194.194	167.12	258	206	25	15	76	56
Caffeine	2-hydroxybenzoic acid	Yes	OP	O=C1N(C)C(=O)c2n(C)cnc2N1C	O=C(O)c1c(O)cccc1	3.5541387	2.2092648	-60616.941	-44749.195	-330648.41	-188477.86	9.2007999	-113.93039	-8.96031	-9.4849396	8.96031	9.4849396	-0.34132001	-0.57546002	26.75193	18.726757	372.06012	297.78552	372.06012	297.78552	1	1	1	1	0	0	0	0	3	3	5	6	24	16	0	3	3	6	14	10	4	6	42.81982	24.083853	1.7841592	1.5052408	8	7	0	0	0	10	6	0	4	0	2	3	0	0	0	2.247865	2.4522195	-2.4536171	-2.1709793	-0.27941167	-0.62934113	0.10598757	0.68945879	2.4786618	2.1936312	-2.6267395	-2.1012006	-0.17823356	-0.55085629	0.24075854	0.7430222	2.3914192	2.3323722	-2.1531734	-1.8643987	0.010782566	-0.4516463	0.29583871	0.82462782	2.7730138	2.4917603	20.10807	7.517242	0	1	0	0.1	5	6	25	16	2	1	15	10	2	1	0	1	0	0.1	18	9	0	0	10.455666	7.5604777	8.1827011	5.1120768	5.5773501	3.809401	6.0165076	4.5604777	6.536581	4.7152143	4.1079278	2.728688	0.5	2.0773504	0.66666669	2.9831634	0	0	0	0	1.1018099	1.1161374	0.80527008	0.80527097	6	5	-19.307463	9.8512259	41.652439	5.6355033	-81.687416	-14.146286	-76.522942	-8.6827421	0.000436039	9.16E-07	0	0	1.36E+12	2.94E+10	-2.7155745	-2.8619123	1.36E+12	2.94E+10	-15.601119	-11.879991	7.8322568	3.4456532	12.189993	17.286829	7.730341	9.4528112	5.164475	5.4635439	-0.84105462	-0.75821775	-0.43118259	-0.48944166	-0.11418443	0.15040919	2.345499	1.9886007	-1.0014238	-0.85426527	-0.29680276	-0.35058248	-0.037	0.1821873	2.3107893	2.1185956	-0.48707736	-0.42783704	-0.12930878	-0.23844305	0.007412363	0.25775439	2.616025	2.2727766	0.036673535	0.017509794	5.9740539	3.0430934	6.9794235	6.6146646	6.9794235	1.6588919	0.63815767	0.64015943	0.63823229	0.90837193	-1.938237	-1.2585945	0	0	5.0606093	4.4170513	5.1533413	3.6347482	0.000187805	-1.0069259	14	4.9767804	10.726212	14	1.0018578	1.1925596	0.000111973	2.792654	10.515555	8.1000004	3.5387523	3.4082839	1.4545455	1.9911112	7.0346155	5.5951948	2.2854667	2.2441437	0.91422778	1.2599444	1.1483842	1.2556422	6	3	0	2	0	0	-0.60399997	1.273	-0.68832999	-0.99233001	3.9682689	1.5429585	-60812.363	-44891.316	-329817.06	-187387.88	-31.29137	-114.00329	-9.1410704	-9.2571297	9.1410704	9.2571297	-0.38602	-0.34658	4.8692617	3.5745182	0	0.40492293	0.34659702	0.6030007	0.69053531	10	6	2	1	0	1	0	0	1.5985926	1.1435173	-1.5985926	-1.1435173	0.20835082	0.25686762	0.2050059	0.31399009	108.10454	0	21.236927	27.728603	4.2653861	0	17.890114	0	0	20.648346	12.949531	14.708499	17.440542	0	0	24.509808	0	24.509808	0	0	0	19.249496	0	13.566921	13.566921	0	15.535081	0.70561028	0.54351544	0.15284531	0.55324155	0.15284531	0.20609452	0.29438972	0.45648456	0.84715468	0.44675845	0.1415444	0.25039005	151.49696	76.748222	32.816418	78.12162	32.816418	29.102001	63.20649	64.458847	181.88704	63.085449	30.390074	35.356846	0.33333334	0.40000001	0.5	0.66666669	3.9123623	2.0402913	-53926.449	-41581.129	-319119.19	-184630.39	-47.614262	-112.35474	-8.9703598	-9.3831501	8.9703598	9.3831501	-0.53068	-0.57612002	1209.5897	630.51788	487.85779	214.55222	726.50513	427.45859	1204.8164	619.02496	622.51453	249.78767	582.22906	367.12866	4.8460689	13.601581	214.70346	141.20706	214.70346	141.20706	4	3	0	0	2.4957504	2.1365707	2	1	0.42857143	0.69999999	0.42109999	1.0904	3.1243138	25.385227	31.897676	7.7454643	0	0	0	25.385227	26.618963	27.047791	65.794373	0	0	0	16.78553	70.572739	0	0	59.087322	5.2434282	4.9381499	3.5066099	47.724434	23.862217	21.808937	25.385227	3.1243138	25.385227	2.7567475	8.4290028	2.3279202	0	16.78553	70.572739	10.088739	7.7454643	98.691559	0	2.3193624	1.9955703	1.9344759	1.4570894	0.44416571	0.264063	58.439999	57.529999	0.61744827	0.72192812	4.9068904	4.321928	2.2940331	2.1508632	7.362936	6.3392239	214.70346	141.20706	241.15387	171.52238	176.25	123.75	204.73689	146.84282	32.816418	0	0	0	108.39793	73.901039	66.371155	14.708499	32.816418	40.700764	1.8182803	4.1316624	0.23681289	0.12891091	2.8686626	3.0399685	2.4035611	2.3863378	1.5731322	1.3811328	0.55920309	0.76460892	0.21493635	0.37496516	0.047772031	0.10444269	0.000505434	0.003713427	0	0	487	369.625	294.125	202.75	223.25	151.75	177.625	131.625	138.125	114	114	93.375	78.375	50.625	58.625	21	0.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.6971712	-2.1349969	-2.6862466	-2.1030979	-2.6308494	-2.0548558	-5.0812378	-5.5056005	-4.9571161	-5.1245027	-4.9015346	-5.0873437	1.1927823	1.1524351	253.125	216.375	357.125	266	218.125	181.875	67.75	79.125	21.75	29	4.625	7.75	0.125	0.375	0	0	0.09742441	0.19686985	0.026038002	0.05887939	0.74118751	1.4700758	0.65735382	1.4189216	0.73542285	1.5765135	0.96832788	1.8721858	1.2738143	2.0826175	1.2781007	1.9935706	0.87271971	1.0258491	0.5578447	0.1923407	0.26508075	0.5624491	0.66608649	1.5517383	0.95081586	2.2290576	1.2040219	2.5174792	1.4012042	2.5570891	3.135484	3.3663187	5.3640709	4.9499621	0	0	1.3115474	1.2391664	330.14438	265.80368	433	329.375	831	701.75	522.125	412.75	246	210.5	67.75	85.375	21.75	29.875	4.625	7.75	0.125	0.375	0	0	577.875	485.375	165	146.75	27.875	28.625	0	6.25	0	0.875	0	0	0	0	194.194	138.12199	258	114	25	12	76	46
Caffeine	3-hydroxybenzoic acid	Yes	OP	O=C1N(C)C(=O)c2n(C)cnc2N1C	O=C(O)c1cc(O)ccc1	3.5541387	2.8390241	-60616.941	-44746.445	-330648.41	-185038.89	9.2007999	-111.17833	-8.96031	-9.5076303	8.96031	9.5076303	-0.34132001	-0.58082002	26.75193	18.726757	372.06012	299.6662	372.06012	299.6662	1	1	1	1	0	0	0	0	3	3	5	6	24	16	0	3	3	6	14	10	4	6	42.81982	24.083853	1.7841592	1.5052408	8	7	0	0	0	10	6	0	4	0	2	3	0	0	0	2.247865	2.3725212	-2.4536171	-2.1706212	-0.27941167	-0.63017851	0.10598757	0.6902262	2.4786618	2.1850998	-2.6267395	-2.1028779	-0.17823356	-0.55156702	0.24075854	0.75999343	2.3914192	2.3307672	-2.1531734	-1.8625317	0.010782566	-0.46554083	0.29583871	0.82842892	2.7730138	2.4875474	20.10807	7.517242	0	1	0	0.1	5	6	25	16	2	1	15	10	2	1	0	1	0	0.1	18	9	0	0	10.455666	7.5604777	8.1827011	5.1120768	5.5773501	3.809401	6.0165076	4.5604777	6.536581	4.6983771	4.1079278	2.7227049	0.5	2.0713673	0.66666669	2.9663265	0	0	0	0	1.1018099	1.0994786	0.80527008	0.80527097	6	5	-19.307463	2.8016026	41.652439	5.4474435	-81.687416	-19.48101	-76.522942	-14.115073	0.000436039	5.48E-15	0	0	1.36E+12	9.16E+09	-2.7155745	-3.4495621	1.36E+12	9.16E+09	-15.601119	-14.33236	7.8322568	3.3937416	12.189993	11.861645	7.730341	8.075491	5.164475	5.3659377	-0.84105462	-0.76410663	-0.43118259	-0.49608746	-0.11418443	0.1732516	2.345499	1.9832846	-1.0014238	-0.85417759	-0.29680276	-0.40398043	-0.037	0.19417298	2.3107893	2.1149628	-0.48707736	-0.4296048	-0.12930878	-0.24104726	0.007412363	0.27034467	2.616025	2.269201	0.036673535	0	5.9740539	3.1215293	6.9794235	6.6013584	6.9794235	1.8601425	0.63815767	0.6070686	0.63823229	0.87450016	-1.938237	-1.2297851	0	0	5.0606093	4.4001555	5.1533413	3.6324797	0.000187805	-0.99912733	14	4.6395445	10.726212	14	1.0018578	1.0527486	0.000111973	3.2449009	10.515555	8.1000004	3.5387523	3.4082839	1.4545455	2.2857144	7.0346155	5.5951948	2.2854667	2.2441437	0.91422778	1.4463648	1.1483842	1.2556422	6	3	0	2	0	0	-0.60399997	1.312	-0.68832999	-0.99233001	3.9682689	2.723069	-60812.363	-44890.02	-329817.06	-184430.08	-31.29137	-112.70806	-9.1410704	-9.2323599	9.1410704	9.2323599	-0.38602	-0.60861999	4.8692617	3.5707798	0	0.40492293	0.26277322	0.6030007	0.73722678	10	6	2	1	0	1	0	0	1.5985926	1.1050156	-1.5985926	-1.1050156	0.20835082	0.26363117	0.2050059	0.32561678	108.10454	2.2085397	21.236927	25.520063	4.2653861	0	17.890114	0	0	20.648346	12.949531	14.708499	17.440542	0	0	36.764713	0	12.254904	0	0	0	19.249496	0	13.566921	13.566921	0	15.535081	0.70561028	0.54351544	0.15284531	0.55324155	0.15284531	0.20609452	0.29438972	0.45648456	0.84715468	0.44675845	0.1415444	0.25039005	151.49696	76.748222	32.816418	78.12162	32.816418	29.102001	63.20649	64.458847	181.88704	63.085449	30.390074	35.356846	0.33333334	0.40000001	0.5	0.66666669	3.9123623	2.7731206	-53926.449	-41579.406	-319119.19	-180683.84	-47.614262	-110.63077	-8.9703598	-9.5241804	8.9703598	9.5241804	-0.53068	-0.59915	1209.5897	723.80609	487.85779	190.19685	726.50513	533.60925	1204.8164	723.80609	622.51453	208.28195	582.22906	515.52417	4.8460689	0	214.70346	141.20706	214.70346	141.20706	4	3	0	0	2.4957504	2.2891786	2	1	0.42857143	0	0.42109999	1.0904	3.1243138	25.385227	31.897676	7.7454643	0	0	0	25.385227	26.618963	27.047791	65.794373	0	0	0	16.78553	70.572739	0	0	59.087322	5.2434282	4.9381499	3.5066099	47.724434	23.862217	21.808937	25.385227	3.1243138	25.385227	2.7567475	8.4290028	2.3279202	0	16.78553	70.572739	10.088739	7.7454643	98.691559	0	2.3193624	2.1080084	1.9344759	1.4566977	0.44416571	0	58.439999	57.529999	0.61744827	0.72192812	4.9068904	4.321928	2.2940331	2.2245147	7.362936	6.3255587	214.70346	141.20706	241.15387	171.52238	176.25	125.625	204.73689	149.19888	32.816418	0	0	0	108.39793	73.901039	66.371155	14.708499	32.816418	40.700764	1.8182803	3.5663154	0.23681289	0.13785452	2.8686626	3.062412	2.4035611	2.5383334	1.5731322	1.494061	0.55920309	0.70181119	0.21493635	0.34213299	0.047772031	0.10855518	0.000505434	0.005017896	0	0	487	377.75	294.125	215	223.25	155	177.625	130.5	138.125	110.5	114	90.875	78.375	56.125	58.625	29.125	0.5	0.5	0.5	6.5	0.70710677	6.5192022	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.6971712	-2.0596762	-2.6862466	-2.0423212	-2.6308494	-2.0259612	-5.0812378	-5.46488	-4.9571161	-5.2530823	-4.9015346	-5.2429376	1.1927823	1.1661102	253.125	213	357.125	269.25	218.125	182.5	67.75	68.875	21.75	28	4.625	7.875	0.125	0.5	0	0	0.09742441	0.1967742	0.026038002	0.062260535	0.74118751	1.049677	0.65735382	0.97983366	0.73542285	1.0842074	0.96832788	1.2758275	1.2738143	1.4623747	1.2781007	1.4710184	0.87271971	0.8534463	0.5578447	0.56801653	0.26508075	0.44627661	0.66608649	1.108584	0.95081586	1.7599983	1.2040219	2.2664952	1.4012042	2.4883437	3.135484	3.1609869	5.3640709	5.3158832	0	0	1.3115474	1.2267995	330.14438	269.90964	433	331.125	831	721.125	522.125	435.125	246	210.125	67.75	76.5	21.75	30.5	4.625	8.125	0.125	0.5	0	0	577.875	508.125	165	165.875	27.875	27.625	0	7.625	0	2.5	0	0.25	0	0	194.194	138.12199	258	117	25	11	76	46
Caffeine	4-hydroxybenzoic acid	Yes	OP	O=C1N(C)C(=O)c2n(C)cnc2N1C	O=C(O)c1ccc(O)cc1	3.5541387	1.9462641	-60616.941	-44748.18	-330648.41	-184306.38	9.2007999	-112.91412	-8.96031	-9.60781	8.96031	9.60781	-0.34132001	-0.48146999	26.75193	18.726757	372.06012	301.81879	372.06012	301.81879	1	1	1	1	0	0	0	0	3	3	5	6	24	16	0	3	3	6	14	10	4	6	42.81982	24.083853	1.7841592	1.5052408	8	7	0	0	0	10	6	0	4	0	2	3	0	0	0	2.247865	2.3101141	-2.4536171	-2.1704814	-0.27941167	-0.64125836	0.10598757	0.70453465	2.4786618	2.1825616	-2.6267395	-2.103312	-0.17823356	-0.53807992	0.24075854	0.80591482	2.3914192	2.3302937	-2.1531734	-1.8619499	0.010782566	-0.49986199	0.29583871	0.85431087	2.7730138	2.4863067	20.10807	7.517242	0	1	0	0.1	5	6	25	16	2	1	15	10	2	1	0	1	0	0.1	18	9	0	0	10.455666	7.5604777	8.1827011	5.1120768	5.5773501	3.809401	6.0165076	4.5604777	6.536581	4.6983771	4.1079278	2.7227049	0.5	2.0713673	0.66666669	2.9663265	0	0	0	0	1.1018099	1.0983857	0.80527008	0.80527097	6	6	-19.307463	6.2560349	41.652439	5.5695858	-81.687416	-16.003515	-76.522942	-10.624135	0.000436039	7.13E-14	0	0	1.36E+12	1.45E+09	-2.7155745	-2.6427453	1.36E+12	1.45E+09	-15.601119	-14.307468	7.8322568	3.3848412	12.189993	11.998507	7.730341	7.9257431	5.164475	5.3793807	-0.84105462	-0.76520085	-0.43118259	-0.49077448	-0.11418443	0.15806064	2.345499	1.9810377	-1.0014238	-0.85407144	-0.29680276	-0.3547875	-0.037	0.16445385	2.3107893	2.1131144	-0.48707736	-0.4296844	-0.12930878	-0.23703328	0.007412363	0.25962123	2.616025	2.2674515	0.036673535	0	5.9740539	3.1222901	6.9794235	6.7117357	6.9794235	1.9519131	0.63815767	0.58162862	0.63823229	0.85147381	-1.938237	-1.2127537	0	0	5.0606093	4.4138756	5.1533413	3.6343219	0.000187805	-0.99062496	14	5.2714386	10.726212	14	1.0018578	1.1828648	0.000111973	2.3891377	10.515555	8.1000004	3.5387523	3.4082839	1.4545455	2.2857144	7.0346155	5.5951948	2.2854667	2.2441437	0.91422778	1.4463648	1.1483842	1.2556422	6	3	0	2	0	0	-0.60399997	1.275	-0.68832999	-0.99233001	3.9682689	1.9109356	-60812.363	-44891.781	-329817.06	-183665.55	-31.29137	-114.46594	-9.1410704	-9.3487902	9.1410704	9.3487902	-0.38602	-0.53271002	4.8692617	3.5707798	0	0.40492293	0.17094104	0.6030007	0.82905895	10	6	2	1	0	1	0	0	1.5985926	1.1020565	-1.5985926	-1.1020565	0.20835082	0.26426756	0.2050059	0.32650965	108.10454	2.2085397	21.236927	25.520063	4.2653861	0	17.890114	0	0	20.648346	12.949531	14.708499	17.440542	0	0	49.019615	0	0	0	0	0	19.249496	0	13.566921	13.566921	0	15.535081	0.70561028	0.54351544	0.15284531	0.55324155	0.15284531	0.20609452	0.29438972	0.45648456	0.84715468	0.44675845	0.1415444	0.25039005	151.49696	76.748222	32.816418	78.12162	32.816418	29.102001	63.20649	64.458847	181.88704	63.085449	30.390074	35.356846	0.33333334	0.5	0.5	1	3.9123623	1.9509354	-53926.449	-41580.711	-319119.19	-179973.73	-47.614262	-111.9367	-8.9703598	-9.5935497	8.9703598	9.5935497	-0.53068	-0.49816	1209.5897	772.58942	487.85779	132.06725	726.50513	640.52216	1204.8164	772.58942	622.51453	231.91406	582.22906	540.67535	4.8460689	0	214.70346	141.20706	214.70346	141.20706	4	3	0	0	2.4957504	2.3650644	2	1	0.42857143	0.69999999	0.42109999	1.0904	3.1243138	25.385227	31.897676	7.7454643	0	0	0	25.385227	26.618963	27.047791	65.794373	0	0	0	16.78553	70.572739	0	0	59.087322	5.2434282	4.9381499	3.5066099	47.724434	23.862217	21.808937	25.385227	3.1243138	25.385227	2.7567475	8.4290028	2.3279202	0	16.78553	70.572739	10.088739	7.7454643	98.691559	0	2.3193624	2.2261798	1.9344759	1.3198532	0.44416571	0	58.439999	57.529999	0.61744827	0.72192812	4.9068904	4.321928	2.2940331	2.3442218	7.362936	6.3056221	214.70346	141.20706	241.15387	171.52238	176.25	125.75	204.73689	149.03252	32.816418	0	0	0	108.39793	73.901039	66.371155	14.708499	32.816418	40.700764	1.8182803	2.4117165	0.23681289	0.15394704	2.8686626	3.1048694	2.4035611	2.7387249	1.5731322	1.6164911	0.55920309	0.68607146	0.21493635	0.28325644	0.047772031	0.068641849	0.000505434	0.004217042	0	0	487	368.75	294.125	213.5	223.25	153.625	177.625	125.25	138.125	101.625	114	81.25	78.375	55.25	58.625	31	0.5	0.5	0.5	6.5	0.70710677	6.5192022	0.5	1.118034	0.5	1	0.70710677	0.5	-2.6971712	-2.0457997	-2.6862466	-2.0325243	-2.6308494	-2.0230308	-5.0812378	-5.2618818	-4.9571161	-5.1788659	-4.9015346	-5.0612154	1.1927823	1.1655921	253.125	221.625	357.125	297.75	218.125	186	67.75	62.625	21.75	23	4.625	5.125	0.125	0.5	0	0	0.09742441	0.15947925	0.026038002	0.041916169	0.74118751	0.52295333	0.65735382	0.56555277	0.73542285	0.60903949	0.96832788	0.61203992	1.2738143	0.68574673	1.2781007	0.67236489	0.87271971	0.55517715	0.5578447	0.67586619	0.26508075	0.17141619	0.66608649	0.43332669	0.95081586	0.93094522	1.2040219	1.3895357	1.4012042	1.8079216	3.135484	2.7622209	5.3640709	5.6503105	0	0	1.3115474	1.2242482	330.14438	268.43005	433	328.625	831	732.625	522.125	462.625	246	214.125	67.75	70	21.75	24.5	4.625	5.25	0.125	0.5	0	0	577.875	511	165	164.875	27.875	28.125	0	7.375	0	1.5	0	0.125	0	0	194.194	138.12199	258	120	25	11	76	46
Caffeine	2-fluorobenzoic acid	Yes	OP	O=C1N(C)C(=O)c2n(C)cnc2N1C	Fc1c(C(=O)O)cccc1	3.5541387	3.5717735	-60616.941	-48221.813	-330648.41	-191094.77	9.2007999	-109.65884	-8.96031	-9.9384804	8.96031	9.9384804	-0.34132001	-0.72428	26.75193	17.814964	372.06012	292.99442	372.06012	292.99442	1	1	1	1	0	0	0	0	3	2	5	6	24	15	0	2	3	4	14	10	4	7	42.81982	25.342234	1.7841592	1.6894822	8	7	0	0	1	10	5	0	4	0	2	2	0	0	0	2.247865	2.4522195	-2.4536171	-2.1363075	-0.27941167	-0.64855653	0.10598757	0.67737442	2.4786618	2.1923816	-2.6267395	-2.115344	-0.17823356	-0.52190381	0.24075854	0.78134865	2.3914192	2.2570982	-2.1531734	-1.8477132	0.010782566	-0.46572989	0.29583871	0.83215553	2.7730138	2.4719689	20.10807	7.6270351	0	1	0	0.1	5	6	25	15	2	1	15	10	2	1	0	1	0	0.1	18	8	0	0	10.455666	7.5604777	8.1827011	5.0428276	5.5773501	3.809401	6.0165076	4.5604777	6.536581	4.7152143	4.1079278	2.6940634	0.5	2.0773504	0.66666669	2.9831634	0	0	0	0	1.1018099	1.1449479	0.80527008	0.84333068	6	5	-19.307463	9.7888842	41.652439	5.6225281	-81.687416	-13.546141	-76.522942	-5.9350109	0.000436039	0.000302362	0	0	1.36E+12	1.16E+12	-2.7155745	-2.1986952	1.36E+12	1.16E+12	-15.601119	-9.9654894	7.8322568	3.0358975	12.189993	13.035922	7.730341	7.0651665	5.164475	7.6111298	-0.84105462	-0.73418385	-0.43118259	-0.45513391	-0.11418443	0.098670796	2.345499	1.9634243	-1.0014238	-0.85425341	-0.29680276	-0.30614787	-0.037	0.22882183	2.3107893	2.0450544	-0.48707736	-0.40479973	-0.12930878	-0.22427261	0.007412363	0.21918669	2.616025	2.2342744	0.036673535	4.38E-08	5.9740539	2.5859711	6.9794235	4.9909692	6.9794235	2.0728431	0.63815767	1.258094	0.63823229	1.5438982	-1.938237	-1.7199037	0	0	5.0606093	4.3627906	5.1533413	3.4875305	0.000187805	-0.99850035	14	4.1766448	10.726212	14	1.0018578	1.0113137	0.000111973	3.8765707	10.515555	8.1000004	3.5387523	3.4082839	1.4545455	1.9911112	7.0346155	5.4760385	2.2854667	2.1897676	0.91422778	1.2263077	1.1483842	1.1991251	6	2	0	1	0	0	-0.60399997	1.734	-0.68832999	-1.64926	3.9682689	3.7041655	-60812.363	-48182.938	-329817.06	-190225.47	-31.29137	-110.5838	-9.1410704	-9.8157701	9.1410704	9.8157701	-0.38602	-0.76341999	4.8692617	3.5022712	0	0.40492293	0.35098252	0.6030007	0.64901757	10	6	2	1	0	1	0	0	1.5985926	0.98304206	-1.5985926	-0.98304206	0.20835082	0.29909348	0.2050059	0.33306968	108.10454	0	21.236927	19.270084	4.2653861	9.0208454	17.890114	0	0	10.324173	12.949531	14.708499	17.440542	0	0	24.509808	0	24.509808	0	0	0	19.249496	11.908636	13.566921	13.566921	0	7.7675405	0.70561028	0.5701943	0.15284531	0.60671842	0.15284531	0.24518032	0.29438972	0.4298057	0.84715468	0.39328158	0.1415444	0.18462536	151.49696	77.310547	32.816418	82.262711	32.816418	33.243095	63.20649	58.275768	181.88704	53.323601	30.390074	25.032671	0.33333334	0.40000001	0.5	0.66666669	3.9123623	3.5102615	-53926.449	-44598.461	-319119.19	-184929.5	-47.614262	-106.93041	-8.9703598	-10.14955	8.9703598	10.14955	-0.53068	-0.79751003	1209.5897	639.79236	487.85779	224.55592	726.50513	415.23648	1204.8164	639.79236	622.51453	248.80649	582.22906	388.52008	4.8460689	2.4658139	214.70346	135.58632	214.70346	135.58632	4	3	0	0	2.4957504	2.1368809	2	1	0.42857143	0.69999999	0.42109999	1.5239	3.1243138	0	31.897676	7.7454643	0	9.1210184	0	25.385227	26.618963	27.047791	65.794373	0	0	0	16.78553	70.572739	0	0	59.087322	14.960114	4.9381499	3.3359301	47.724434	23.862217	21.808937	14.960114	3.1243138	34.506245	2.7567475	3.185575	2.3279202	0	16.78553	70.572739	10.088739	7.7454643	98.691559	0	2.3193624	2.0368905	1.9344759	1.3882616	0.44416571	0.000426387	58.439999	37.299999	0.61744827	0.72192812	4.9068904	4.321928	2.2940331	2.1508632	7.362936	6.3392239	214.70346	135.58632	241.15387	166.14241	176.25	122.375	204.73689	145.16074	32.816418	0	0	0	108.39793	86.372002	66.371155	14.708499	32.816418	27.133842	1.8182803	5.1482549	0.23681289	0.18801424	2.8686626	3.005841	2.4035611	2.3081424	1.5731322	1.4474674	0.55920309	0.71343935	0.21493635	0.24446034	0.047772031	0.061988842	0.000505434	0.00883751	0	0	487	364.125	294.125	197.875	223.25	147.5	177.625	127.75	138.125	110.625	114	87.5	78.375	43.875	58.625	21.75	0.5	0.5	0.5	6.5192022	0.70710677	6.5383482	0.5	1.118034	0.5	0.70710677	0.70710677	0.5	-2.6971712	-2.025424	-2.6862466	-2.0213542	-2.6308494	-2.0208437	-5.0812378	-5.3025527	-4.9571161	-5.250453	-4.9015346	-5.1961884	1.1927823	1.1511935	253.125	192.75	357.125	256.875	218.125	178.25	67.75	66	21.75	19.5	4.625	4.625	0.125	0.75	0	0	0.09742441	0.13559322	0.026038002	0.036203522	0.74118751	1.5293995	0.65735382	1.4493333	0.73542285	1.6374543	0.96832788	1.9597934	1.2738143	2.1422534	1.2781007	2.0369756	0.87271971	0.94104624	0.5578447	0.77318722	0.26508075	0.54732639	0.66608649	1.6216826	0.95081586	2.2356074	1.2040219	2.8066139	1.4012042	3.5671251	3.135484	4.6777091	5.3640709	5.0500412	0	0	1.3115474	1.2318112	330.14438	261.80963	433	322.5	831	662.25	522.125	380.875	246	194.125	67.75	69.625	21.75	20	4.625	4.625	0.125	0.75	0	0	577.875	469.5	165	124	27.875	15.875	0	3.625	0	0.5	0	0	0	0	194.194	140.11299	258	114	25	12	76	46
Caffeine	3-fluorobenzoic acid	Yes	OP	O=C1N(C)C(=O)c2n(C)cnc2N1C	Fc1cc(C(=O)O)ccc1	3.5541387	2.7588096	-60616.941	-48224.105	-330648.41	-187610.88	9.2007999	-111.95262	-8.96031	-9.9506302	8.96031	9.9506302	-0.34132001	-0.75435001	26.75193	17.814964	372.06012	296.91403	372.06012	296.91403	1	1	1	1	0	0	0	0	3	2	5	6	24	15	0	2	3	4	14	10	4	7	42.81982	25.342234	1.7841592	1.6894822	8	7	0	0	1	10	5	0	4	0	2	2	0	0	0	2.247865	2.3725212	-2.4536171	-2.1381588	-0.27941167	-0.65131921	0.10598757	0.67745996	2.4786618	2.1840715	-2.6267395	-2.1111095	-0.17823356	-0.52545899	0.24075854	0.79445976	2.3914192	2.2575018	-2.1531734	-1.8475949	0.010782566	-0.4656294	0.29583871	0.83216125	2.7730138	2.4722297	20.10807	7.6270351	0	1	0	0.1	5	6	25	15	2	1	15	10	2	1	0	1	0	0.1	18	8	0	0	10.455666	7.5604777	8.1827011	5.0428276	5.5773501	3.809401	6.0165076	4.5604777	6.536581	4.6983771	4.1079278	2.6880803	0.5	2.0713673	0.66666669	2.9663265	0	0	0	0	1.1018099	1.1472917	0.80527008	0.84333068	6	5	-19.307463	7.71557	41.652439	5.5147858	-81.687416	-14.059291	-76.522942	-8.6335773	0.000436039	0.000625788	0	0	1.36E+12	7.35E+09	-2.7155745	-2.6109505	1.36E+12	7.35E+09	-15.601119	-8.1731081	7.8322568	2.8957577	12.189993	10.782965	7.730341	7.9379778	5.164475	5.4257135	-0.84105462	-0.72163403	-0.43118259	-0.46268457	-0.11418443	0.10673767	2.345499	1.9602948	-1.0014238	-0.85412097	-0.29680276	-0.30538699	-0.037	0.24338162	2.3107893	2.0452645	-0.48707736	-0.40541816	-0.12930878	-0.22428694	0.007412363	0.21918418	2.616025	2.2343802	0.036673535	1.13E-07	5.9740539	2.6463332	6.9794235	5.2190413	6.9794235	2.3515117	0.63815767	1.1821883	0.63823229	1.4543204	-1.938237	-1.6537409	0	0	5.0606093	4.3519249	5.1533413	3.4860716	0.000187805	-0.99716264	14	4.4541459	10.726212	14	1.0018578	1.0196649	0.000111973	3.4964387	10.515555	8.1000004	3.5387523	3.4082839	1.4545455	2.2857144	7.0346155	5.4760385	2.2854667	2.1897676	0.91422778	1.4077512	1.1483842	1.1991251	6	2	0	1	0	0	-0.60399997	1.773	-0.68832999	-1.64926	3.9682689	2.5570166	-60812.363	-48185.258	-329817.06	-186910.69	-31.29137	-112.90647	-9.1410704	-9.8275404	9.1410704	9.8275404	-0.38602	-0.65065002	4.8692617	3.4985328	0	0.40492293	0.25354403	0.6030007	0.74645615	10	6	2	1	0	1	0	0	1.5985926	0.93940121	-1.5985926	-0.93940121	0.20835082	0.31011641	0.2050059	0.34861428	108.10454	2.2085397	21.236927	17.061544	4.2653861	9.0208454	17.890114	0	0	10.324173	12.949531	14.708499	17.440542	0	0	36.764713	0	12.254904	0	0	0	19.249496	11.908636	13.566921	13.566921	0	7.7675405	0.70561028	0.5701943	0.15284531	0.60671842	0.15284531	0.24518032	0.29438972	0.4298057	0.84715468	0.39328158	0.1415444	0.18462536	151.49696	77.310547	32.816418	82.262711	32.816418	33.243095	63.20649	58.275768	181.88704	53.323601	30.390074	25.032671	0.33333334	0.40000001	0.5	0.66666669	3.9123623	2.734513	-53926.449	-44600.344	-319119.19	-181687.03	-47.614262	-108.81251	-8.9703598	-10.16468	8.9703598	10.16468	-0.53068	-0.82251	1209.5897	743.23785	487.85779	188.4435	726.50513	554.79443	1204.8164	743.23779	622.51453	343.15234	582.22906	398.17014	4.8460689	1.9153807	214.70346	135.58632	214.70346	135.58632	4	3	0	0	2.4957504	2.3031631	2	1	0.42857143	0	0.42109999	1.5239	3.1243138	0	31.897676	7.7454643	0	9.1210184	0	25.385227	26.618963	27.047791	65.794373	0	0	0	16.78553	70.572739	0	0	59.087322	14.960114	4.9381499	3.3359301	47.724434	23.862217	21.808937	14.960114	3.1243138	34.506245	2.7567475	3.185575	2.3279202	0	16.78553	70.572739	10.088739	7.7454643	98.691559	0	2.3193624	2.0484056	1.9344759	1.3794743	0.44416571	0.000688231	58.439999	37.299999	0.61744827	0.72192812	4.9068904	4.321928	2.2940331	2.2245147	7.362936	6.3255587	214.70346	135.58632	241.15387	166.14241	176.25	122.125	204.73689	146.39922	32.816418	0	0	0	108.39793	86.372002	66.371155	14.708499	32.816418	27.133842	1.8182803	4.8538713	0.23681289	0.17197098	2.8686626	3.0586987	2.4035611	2.540555	1.5731322	1.7358768	0.55920309	0.68097872	0.21493635	0.22886795	0.047772031	0.065369934	0.000505434	0.000932172	0	0	487	337.125	294.125	185	223.25	133.125	177.625	111.875	138.125	92	114	73.5	78.375	41.125	58.625	23.625	0.5	0.5	0.5	6.5	0.70710677	6.5192022	0.5	0.5	0.5	1	0.70710677	1.118034	-2.6971712	-2.0117712	-2.6862466	-2.0055261	-2.6308494	-2.0019245	-5.0812378	-5.2233052	-4.9571161	-4.9830217	-4.9015346	-4.9325185	1.1927823	1.1562792	253.125	221.625	357.125	309.375	218.125	207.75	67.75	63.625	21.75	17.75	4.625	5.125	0.125	0.125	0	0	0.09742441	0.14178404	0.026038002	0.046927374	0.74118751	1.2022094	0.65735382	1.1247599	0.73542285	1.3050123	0.96832788	1.5460664	1.2738143	1.6596867	1.2781007	1.5717483	0.87271971	0.84843987	0.5578447	0.82332677	0.26508075	0.56060904	0.66608649	1.1239061	0.95081586	1.5259557	1.2040219	2.6362422	1.4012042	4.0091686	3.135484	4.8239865	5.3640709	5.6107435	0	0	1.3115474	1.2286075	330.14438	263.91666	433	324.25	831	693	522.125	436.25	246	221.625	67.75	67.625	21.75	18.875	4.625	5.25	0.125	0.125	0	0	577.875	471.375	165	126.875	27.875	13.875	0	4	0	1.125	0	0.125	0	0	194.194	140.11299	258	117	25	11	76	46
Caffeine	4-fluorobenzoic acid	No	OP	O=C1N(C)C(=O)c2n(C)cnc2N1C	Fc1ccc(C(=O)O)cc1	3.5541387	1.2798125	-60616.941	-48225.148	-330648.41	-186939	9.2007999	-112.99735	-8.96031	-10.03742	8.96031	10.03742	-0.34132001	-0.77661997	26.75193	17.814964	372.06012	296.60992	372.06012	296.60992	1	1	1	1	0	0	0	0	3	2	5	6	24	15	0	2	3	4	14	10	4	7	42.81982	25.342234	1.7841592	1.6894822	8	7	0	0	1	10	5	0	4	0	2	2	0	0	0	2.247865	2.3101141	-2.4536171	-2.1387479	-0.27941167	-0.64731956	0.10598757	0.68122798	2.4786618	2.1815917	-2.6267395	-2.1100173	-0.17823356	-0.53844631	0.24075854	0.8084963	2.3914192	2.2576365	-2.1531734	-1.8475577	0.010782566	-0.46555173	0.29583871	0.83218861	2.7730138	2.472306	20.10807	7.6270351	0	1	0	0.1	5	6	25	15	2	1	15	10	2	1	0	1	0	0.1	18	8	0	0	10.455666	7.5604777	8.1827011	5.0428276	5.5773501	3.809401	6.0165076	4.5604777	6.536581	4.6983771	4.1079278	2.6880803	0.5	2.0713673	0.66666669	2.9663265	0	0	0	0	1.1018099	1.154381	0.80527008	0.84333068	6	6	-19.307463	13.501907	41.652439	5.5992026	-81.687416	-8.1875992	-76.522942	-2.7631946	0.000436039	7.51E-05	0	0	1.36E+12	1.95E+10	-2.7155745	-2.413111	1.36E+12	1.95E+10	-15.601119	-8.1007566	7.8322568	2.9608829	12.189993	10.824347	7.730341	7.7049408	5.164475	5.4244051	-0.84105462	-0.70597446	-0.43118259	-0.44709918	-0.11418443	0.11224816	2.345499	1.959313	-1.0014238	-0.85415035	-0.29680276	-0.31214628	-0.037	0.22895479	2.3107893	2.0453751	-0.48707736	-0.40573141	-0.12930878	-0.22442247	0.007412363	0.21901943	2.616025	2.2344239	0.036673535	1.48E-08	5.9740539	2.6693251	6.9794235	5.285675	6.9794235	2.4476423	0.63815767	1.151463	0.63823229	1.4324014	-1.938237	-1.6386769	0	0	5.0606093	4.3606024	5.1533413	3.4872365	0.000187805	-0.9959709	14	4.6069608	10.726212	14	1.0018578	1.0265855	0.000111973	3.2873797	10.515555	8.1000004	3.5387523	3.4082839	1.4545455	2.2857144	7.0346155	5.4760385	2.2854667	2.1897676	0.91422778	1.4077512	1.1483842	1.1991251	6	2	0	1	0	0	-0.60399997	1.7359999	-0.68832999	-1.64926	3.9682689	1.2538329	-60812.363	-48184.191	-329817.06	-186299.98	-31.29137	-111.83905	-9.1410704	-9.9239998	9.1410704	9.9239998	-0.38602	-0.90851998	4.8692617	3.4985328	0	0.40492293	0.16581666	0.6030007	0.83418334	10	6	2	1	0	1	0	0	1.5985926	0.93617487	-1.5985926	-0.93617487	0.20835082	0.31109351	0.2050059	0.34981659	108.10454	2.2085397	21.236927	17.061544	4.2653861	9.0208454	17.890114	0	0	10.324173	12.949531	14.708499	17.440542	0	0	49.019615	0	0	0	0	0	19.249496	11.908636	13.566921	13.566921	0	7.7675405	0.70561028	0.5701943	0.15284531	0.60671842	0.15284531	0.24518032	0.29438972	0.4298057	0.84715468	0.39328158	0.1415444	0.18462536	151.49696	77.310547	32.816418	82.262711	32.816418	33.243095	63.20649	58.275768	181.88704	53.323601	30.390074	25.032671	0.33333334	0.5	0.5	1	3.9123623	1.2300187	-53926.449	-44600.992	-319119.19	-181037.22	-47.614262	-109.4613	-8.9703598	-10.21745	8.9703598	10.21745	-0.53068	-0.82739002	1209.5897	793.34906	487.85779	131.55049	726.50513	661.79858	1204.8164	793.34906	622.51453	654.57642	582.22906	137.09248	4.8460689	1.6801511	214.70346	135.58632	214.70346	135.58632	4	3	0	0	2.4957504	2.3795397	2	1	0.42857143	0.69999999	0.42109999	1.5239	3.1243138	0	31.897676	7.7454643	0	9.1210184	0	25.385227	26.618963	27.047791	65.794373	0	0	0	16.78553	70.572739	0	0	59.087322	14.960114	4.9381499	3.3359301	47.724434	23.862217	21.808937	14.960114	3.1243138	34.506245	2.7567475	3.185575	2.3279202	0	16.78553	70.572739	10.088739	7.7454643	98.691559	0	2.3193624	2.062712	1.9344759	1.3615068	0.44416571	0.000251138	58.439999	37.299999	0.61744827	0.72192812	4.9068904	4.321928	2.2940331	2.3442218	7.362936	6.3056221	214.70346	135.58632	241.15387	166.14241	176.25	121.375	204.73689	146.41153	32.816418	0	0	0	108.39793	86.372002	66.371155	14.708499	32.816418	27.133842	1.8182803	4.5199099	0.23681289	0.18479002	2.8686626	3.0801761	2.4035611	2.6882861	1.5731322	1.8111663	0.55920309	0.62099952	0.21493635	0.21466331	0.047772031	0.059320621	0.000505434	0.002844139	0	0	487	333.5	294.125	187.875	223.25	133.125	177.625	108	138.125	86	114	66.25	78.375	42.375	58.625	23.875	0.5	0.5	0.5	6.5	0.70710677	6.5192022	0.5	1.118034	0.5	0.70710677	0.70710677	0.5	-2.6971712	-2.0114191	-2.6862466	-2.0016785	-2.6308494	-1.9963641	-5.0812378	-5.1852365	-4.9571161	-5.075253	-4.9015346	-5.0715823	1.1927823	1.1588001	253.125	226.875	357.125	324.625	218.125	209.125	67.75	54.625	21.75	15.875	4.625	4.375	0.125	0.375	0	0	0.09742441	0.12769952	0.026038002	0.041666668	0.74118751	0.1317993	0.65735382	0.10576729	0.73542285	0.16802034	0.96832788	0.12198638	1.2738143	0.1343191	1.2781007	0.21387638	0.87271971	0.53024578	0.5578447	0.9152056	0.26508075	0.52898407	0.66608649	0.60130906	0.95081586	0.93889904	1.2040219	2.8003414	1.4012042	4.4373584	3.135484	5.1800461	5.3640709	5.7185602	0	0	1.3115474	1.2230924	330.14438	263.26709	433	322	831	701.25	522.125	453.625	246	223	67.75	58.375	21.75	17	4.625	4.5	0.125	0.375	0	0	577.875	474.375	165	129	27.875	13.875	0	3.75	0	1.125	0	0.125	0	0	194.194	140.11299	258	120	25	11	76	46
Caffeine	2-aminobenzoic acid	Yes	OP	O=C1N(C)C(=O)c2n(C)cnc2N1C	O=C(O)c1c(N)cccc1	3.5541387	1.8702676	-60616.941	-42454.48	-330648.41	-185919.45	9.2007999	-72.664513	-8.96031	-8.6809797	8.96031	8.6809797	-0.34132001	-0.24627	26.75193	19.691551	372.06012	305.10773	372.06012	305.10773	1	1	1	1	0	0	0	0	3	2	5	6	24	17	0	3	3	5	14	10	4	6	42.81982	28.183899	1.7841592	1.6578765	8	7	0	0	0	10	7	0	4	1	2	2	0	0	0	2.247865	2.4522195	-2.4536171	-2.2257819	-0.27941167	-0.59424585	0.10598757	0.65435815	2.4786618	2.2051375	-2.6267395	-2.3451076	-0.17823356	-0.50715613	0.24075854	0.72391689	2.3914192	2.3097734	-2.1531734	-1.8886629	0.010782566	-0.43132955	0.29583871	0.78920317	2.7730138	2.5302718	20.10807	7.950449	0	1	0	0.1	5	6	25	17	2	1	15	10	2	2	0	1	0	0.1	18	10	0	0	10.455666	7.5604777	8.1827011	5.2422132	5.5773501	3.809401	6.0165076	4.5604777	6.536581	4.7152143	4.1079278	2.7937562	0.5	2.0773504	0.66666669	2.9831634	0	0	0	0	1.1018099	1.0713906	0.80527008	0.77186263	6	5	-19.307463	11.882461	41.652439	5.2541871	-81.687416	-12.142561	-76.522942	-7.1354923	0.000436039	7.66E-05	0	0	1.36E+12	1.76E+12	-2.7155745	-1.5653607	1.36E+12	1.76E+12	-15.601119	-13.181899	7.8322568	4.1367579	12.189993	15.999376	7.730341	9.6269312	5.164475	5.0070691	-0.84105462	-0.80815661	-0.43118259	-0.44099873	-0.11418443	0.11981144	2.345499	2.0233982	-1.0014238	-1.3344121	-0.29680276	-0.31003183	-0.037	0.18864295	2.3107893	2.1306241	-0.48707736	-0.40645686	-0.12930878	-0.22021709	0.007412363	0.22727992	2.616025	2.3249345	0.036673535	0.018886067	5.9740539	3.1770711	6.9794235	7.2799649	6.9794235	1.1760571	0.63815767	0.36359277	0.63823229	0.62380129	-1.938237	-1.1724628	0	0	5.0606093	4.4804263	5.1533413	3.7950916	0.000187805	-0.98924792	14	5.0361872	10.726212	14	1.0018578	1.061231	0.000111973	2.7022099	10.515555	8.1000004	3.5387523	3.4082839	1.4545455	1.9911112	7.0346155	5.2554688	2.2854667	2.0894046	0.91422778	1.1643749	1.1483842	1.09808	6	3	0	3	0	0	-0.60399997	0.90899998	-0.68832999	-1.07516	3.9682689	1.8446927	-60812.363	-42564.742	-329817.06	-184861.63	-31.29137	-66.260918	-9.1410704	-9.1402903	9.1410704	9.1402903	-0.38602	-0.21468	4.8692617	3.7460229	0	0.40492293	0.35185105	0.6030007	0.68967968	10	6	2	1	0	1	0	0	1.5985926	1.1003499	-1.5985926	-1.1003499	0.20835082	0.26604795	0.2050059	0.29758841	108.10454	6.6995511	21.236927	19.270084	4.2653861	17.238026	17.890114	0	0	10.324173	12.949531	14.708499	17.440542	0	0	24.509808	0	24.509808	0	0	0	19.249496	0	13.566921	13.566921	0	14.418659	0.70561028	0.63497496	0.15284531	0.53017259	0.15284531	0.19267774	0.29438972	0.36502501	0.84715468	0.46982741	0.1415444	0.17234728	151.49696	92.22728	32.816418	77.005196	32.816418	27.98558	63.20649	53.018253	181.88704	68.240334	30.390074	25.032671	0.33333334	0.40000001	0.5	0.66666669	3.9123623	1.567044	-53926.449	-38905.734	-319119.19	-180499.42	-47.614262	-67.67437	-8.9703598	-8.8607302	8.9703598	8.8607302	-0.53068	-0.31031001	1209.5897	637.51495	487.85779	219.74718	726.50513	430.73666	1204.8164	624.54602	622.51453	270.51535	582.22906	351.68195	4.8460689	15.31763	214.70346	145.24553	214.70346	145.24553	4	3	0	0	2.4957504	2.1560869	2	1	0.42857143	0.69999999	0.42109999	0.96700001	3.1243138	32.897186	31.897676	7.7454643	0	0	0	25.385227	26.618963	27.047791	65.794373	0	0	0	16.78553	70.572739	0	0	59.087322	2.7567475	4.9381499	3.7813699	47.724434	23.862217	21.808937	0	3.1243138	25.385227	2.7567475	3.185575	2.3279202	2.7567475	16.78553	103.46992	10.088739	7.7454643	98.691559	0	2.3193624	1.9412261	1.9344759	1.6122683	0.44416571	0.26677608	58.439999	63.32	0.61744827	0.72192812	4.9068904	4.321928	2.2940331	2.1508632	7.362936	6.3392239	214.70346	145.24553	241.15387	177.67151	176.25	128	204.73689	152.8701	32.816418	0	0	17.742489	108.39793	72.142067	66.371155	14.708499	32.816418	44.876331	1.8182803	4.5642428	0.23681289	0.1270265	2.8686626	3.0349832	2.4035611	2.4157138	1.5731322	1.4106352	0.55920309	0.73106235	0.21493635	0.38597935	0.047772031	0.11208623	0.000505434	0.003856244	0	0	487	381.5	294.125	213.125	223.25	156.25	177.625	133.625	138.125	114.875	114	93	78.375	49.5	58.625	21.625	0.5	0.5	0.5	1.8708287	0.70710677	1.6583124	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.6971712	-2.1963334	-2.6862466	-2.1713998	-2.6308494	-2.1259847	-5.0812378	-5.2711887	-4.9571161	-5.0976734	-4.9015346	-5.0094485	1.1927823	1.1555315	253.125	150	357.125	182.75	218.125	131.5	67.75	60.5	21.75	25.75	4.625	7.375	0.125	0.375	0	0	0.09742441	0.2032	0.026038002	0.061739944	0.74118751	1.4094908	0.65735382	1.2912601	0.73542285	1.4732922	0.96832788	1.7919354	1.2738143	2.0148771	1.2781007	1.9865204	0.87271971	1.0077485	0.5578447	0.26915452	0.26508075	0.61110789	0.66608649	1.5868884	0.95081586	2.2980375	1.2040219	2.7796276	1.4012042	3.0924757	3.135484	3.7266517	5.3640709	4.9489498	0	0	1.3115474	1.2451557	330.14438	270.54849	433	336.875	831	713.125	522.125	425.5	246	210.625	67.75	82.625	21.75	31.75	4.625	8.25	0.125	0.375	0	0	577.875	563.125	165	242.75	27.875	79.125	0	22.125	0	6	0	0.875	0	0	194.194	137.138	258	114	25	12	76	46
Caffeine	3-aminobenzoic acid	No	OP	O=C1N(C)C(=O)c2n(C)cnc2N1C	O=C(O)c1cc(N)ccc1	3.5541387	2.8235953	-60616.941	-42450.945	-330648.41	-182610.55	9.2007999	-69.129768	-8.96031	-8.8744297	8.96031	8.8744297	-0.34132001	-0.37266001	26.75193	19.691551	372.06012	307.95233	372.06012	307.95233	1	1	1	1	0	0	0	0	3	2	5	6	24	17	0	3	3	5	14	10	4	6	42.81982	28.183899	1.7841592	1.6578765	8	7	0	0	0	10	7	0	4	1	2	2	0	0	0	2.247865	2.3725212	-2.4536171	-2.2243841	-0.27941167	-0.60842574	0.10598757	0.6635344	2.4786618	2.194077	-2.6267395	-2.3323245	-0.17823356	-0.52041966	0.24075854	0.7329824	2.3914192	2.3085787	-2.1531734	-1.8851075	0.010782566	-0.44178835	0.29583871	0.80050927	2.7730138	2.5197377	20.10807	7.950449	0	1	0	0.1	5	6	25	17	2	1	15	10	2	2	0	1	0	0.1	18	10	0	0	10.455666	7.5604777	8.1827011	5.2422132	5.5773501	3.809401	6.0165076	4.5604777	6.536581	4.6983771	4.1079278	2.7877734	0.5	2.0713673	0.66666669	2.9663265	0	0	0	0	1.1018099	1.0630852	0.80527008	0.77186263	6	5	-19.307463	-3.5188699	41.652439	5.1283588	-81.687416	-25.130825	-76.522942	-19.734068	0.000436039	-1.07E-14	0	0	1.36E+12	3.93E+11	-2.7155745	-2.1319139	1.36E+12	3.93E+11	-15.601119	-13.772816	7.8322568	3.9759228	12.189993	13.154058	7.730341	7.1109176	5.164475	5.3967566	-0.84105462	-0.81248587	-0.43118259	-0.45185375	-0.11418443	0.13860972	2.345499	2.0153043	-1.0014238	-1.334286	-0.29680276	-0.35029814	-0.037	0.19603482	2.3107893	2.1265452	-0.48707736	-0.40850979	-0.12930878	-0.2271615	0.007412363	0.23892207	2.616025	2.3171277	0.036673535	0	5.9740539	3.269845	6.9794235	6.923811	6.9794235	1.3208628	0.63815767	0.40784252	0.63823229	0.67444617	-1.938237	-1.1955163	0	0	5.0606093	4.4573636	5.1533413	3.7919948	0.000187805	-0.99421871	14	4.7645416	10.726212	14	1.0018578	1.0361959	0.000111973	3.0721152	10.515555	8.1000004	3.5387523	3.4082839	1.4545455	2.2857144	7.0346155	5.2554688	2.2854667	2.0894046	0.91422778	1.336655	1.1483842	1.09808	6	3	0	3	0	0	-0.60399997	0.94800001	-0.68832999	-1.07516	3.9682689	1.6595087	-60812.363	-42565.363	-329817.06	-181809.77	-31.29137	-66.88147	-9.1410704	-9.0825996	9.1410704	9.0825996	-0.38602	-0.25091001	4.8692617	3.7422845	0	0.40492293	0.25764006	0.6030007	0.74235994	10	6	2	1	0	1	0	0	1.5985926	1.0728149	-1.5985926	-1.0728149	0.20835082	0.27151474	0.2050059	0.30526143	108.10454	8.9080906	21.236927	17.061544	4.2653861	17.238026	17.890114	0	0	10.324173	12.949531	14.708499	17.440542	0	0	36.764713	0	12.254904	0	0	0	19.249496	0	13.566921	13.566921	0	14.418659	0.70561028	0.63497496	0.15284531	0.53017259	0.15284531	0.19267774	0.29438972	0.36502501	0.84715468	0.46982741	0.1415444	0.17234728	151.49696	92.22728	32.816418	77.005196	32.816418	27.98558	63.20649	53.018253	181.88704	68.240334	30.390074	25.032671	0.33333334	0.40000001	0.5	0.66666669	3.9123623	2.4577556	-53926.449	-38906.242	-319119.19	-177505.06	-47.614262	-68.182098	-8.9703598	-8.90376	8.9703598	8.90376	-0.53068	-0.47222999	1209.5897	726.69794	487.85779	187.2265	726.50513	539.47144	1204.8164	726.69794	622.51453	211.38631	582.22906	515.31165	4.8460689	0	214.70346	145.24553	214.70346	145.24553	4	3	0	0	2.4957504	2.3019617	2	1	0.42857143	0	0.42109999	0.96700001	3.1243138	32.897186	31.897676	7.7454643	0	0	0	25.385227	26.618963	27.047791	65.794373	0	0	0	16.78553	70.572739	0	0	59.087322	2.7567475	4.9381499	3.7813699	47.724434	23.862217	21.808937	0	3.1243138	25.385227	2.7567475	3.185575	2.3279202	2.7567475	16.78553	103.46992	10.088739	7.7454643	98.691559	0	2.3193624	2.1958089	1.9344759	1.4683417	0.44416571	0	58.439999	63.32	0.61744827	0.72192812	4.9068904	4.321928	2.2940331	2.2245147	7.362936	6.3255587	214.70346	145.24553	241.15387	177.67151	176.25	129	204.73689	156.02254	32.816418	0	0	17.742489	108.39793	72.142067	66.371155	14.708499	32.816418	44.876331	1.8182803	3.5392623	0.23681289	0.1304931	2.8686626	3.0948782	2.4035611	2.6385663	1.5731322	1.6105855	0.55920309	0.72747195	0.21493635	0.33414441	0.047772031	0.088530593	0.000505434	0.007518175	0	0	487	387.375	294.125	222	223.25	156.75	177.625	130.75	138.125	111.5	114	90.375	78.375	60.875	58.625	34.5	0.5	0.5	0.5	6.5	0.70710677	6.5192022	0.5	1.118034	0.5	0.5	0.70710677	1.2247449	-2.6971712	-2.1110818	-2.6862466	-2.084789	-2.6308494	-2.0673547	-5.0812378	-5.3455315	-4.9571161	-5.1439247	-4.9015346	-5.1188793	1.1927823	1.1644319	253.125	161.375	357.125	195.375	218.125	140.375	67.75	53	21.75	20.375	4.625	6	0.125	0.625	0	0	0.09742441	0.18181819	0.026038002	0.052581262	0.74118751	1.0307541	0.65735382	0.97279978	0.73542285	1.031307	0.96832788	1.2106674	1.2738143	1.3224846	1.2781007	1.2855564	0.87271971	0.8422876	0.5578447	0.79268152	0.26508075	0.50145614	0.66608649	1.0152763	0.95081586	1.606954	1.2040219	2.1374953	1.4012042	2.5181036	3.135484	3.5447412	5.3640709	5.3354154	0	0	1.3115474	1.2380788	330.14438	273.71036	433	338.875	831	758.625	522.125	464.875	246	224.125	67.75	79.875	21.75	28.5	4.625	6.875	0.125	0.625	0	0	577.875	597.25	165	269.5	27.875	83.75	0	26.875	0	8.125	0	0.875	0	0	194.194	137.138	258	117	25	11	76	46
Caffeine	4-aminobenzoic acid	No	OP	O=C1N(C)C(=O)c2n(C)cnc2N1C	O=C(O)c1ccc(N)cc1	3.5541387	4.0504847	-60616.941	-42452.867	-330648.41	-181920.14	9.2007999	-70.638008	-8.96031	-8.9059801	8.96031	8.9059801	-0.34132001	-0.25279999	26.75193	19.691551	372.06012	308.88821	372.06012	308.88821	1	1	1	1	0	0	0	0	3	2	5	6	24	17	0	3	3	5	14	10	4	6	42.81982	28.183899	1.7841592	1.6578765	8	7	0	0	0	10	7	0	4	1	2	2	0	0	0	2.247865	2.3101141	-2.4536171	-2.223964	-0.27941167	-0.62573951	0.10598757	0.67825997	2.4786618	2.1908302	-2.6267395	-2.3297117	-0.17823356	-0.52494848	0.24075854	0.75860375	2.3914192	2.308213	-2.1531734	-1.8840221	0.010782566	-0.46451047	0.29583871	0.82201415	2.7730138	2.5166364	20.10807	7.950449	0	1	0	0.1	5	6	25	17	2	1	15	10	2	2	0	1	0	0.1	18	10	0	0	10.455666	7.5604777	8.1827011	5.2422132	5.5773501	3.809401	6.0165076	4.5604777	6.536581	4.6983771	4.1079278	2.7877734	0.5	2.0713673	0.66666669	2.9663265	0	0	0	0	1.1018099	1.045857	0.80527008	0.77186263	6	6	-19.307463	0.019747263	41.652439	5.1323423	-81.687416	-21.753401	-76.522942	-16.358482	0.000436039	-1.91E-14	0	0	1.36E+12	2.09E+12	-2.7155745	-2.5087388	1.36E+12	2.09E+12	-15.601119	-13.870193	7.8322568	3.9932096	12.189993	12.997119	7.730341	7.2526774	5.164475	5.3949175	-0.84105462	-0.81289911	-0.43118259	-0.45636684	-0.11418443	0.13205342	2.345499	2.0114808	-1.0014238	-1.3342681	-0.29680276	-0.32696947	-0.037	0.19589595	2.3107893	2.1242905	-0.48707736	-0.40779942	-0.12930878	-0.23028746	0.007412363	0.2393512	2.616025	2.3133037	0.036673535	0	5.9740539	3.2420282	6.9794235	7.2391391	6.9794235	1.4276567	0.63815767	0.33934745	0.63823229	0.60905409	-1.938237	-1.1538885	0	0	5.0606093	4.4764018	5.1533413	3.7945511	0.000187805	-0.98533946	14	5.172564	10.726212	14	1.0018578	1.0794569	0.000111973	2.5173626	10.515555	8.1000004	3.5387523	3.4082839	1.4545455	2.2857144	7.0346155	5.2554688	2.2854667	2.0894046	0.91422778	1.336655	1.1483842	1.09808	6	3	0	3	0	0	-0.60399997	0.91100001	-0.68832999	-1.07516	3.9682689	3.0173845	-60812.363	-42564.711	-329817.06	-181238.53	-31.29137	-66.230087	-9.1410704	-9.1469202	9.1410704	9.1469202	-0.38602	-0.47637001	4.8692617	3.7422845	1	0.40492293	0.17291833	0.6030007	0.82708168	10	6	2	1	0	1	0	0	1.5985926	1.0707543	-1.5985926	-1.0707543	0.20835082	0.27199236	0.2050059	0.30584934	108.10454	8.9080906	21.236927	17.061544	4.2653861	17.238026	17.890114	0	0	10.324173	12.949531	14.708499	17.440542	0	0	49.019615	0	0	0	0	0	19.249496	0	13.566921	13.566921	0	14.418659	0.70561028	0.63497496	0.15284531	0.53017259	0.15284531	0.19267774	0.29438972	0.36502501	0.84715468	0.46982741	0.1415444	0.17234728	151.49696	92.22728	32.816418	77.005196	32.816418	27.98558	63.20649	53.018253	181.88704	68.240334	30.390074	25.032671	0.33333334	0.5	0.5	1	3.9123623	3.2461085	-53926.449	-38907.234	-319119.19	-176835.44	-47.614262	-69.177269	-8.9703598	-8.9711599	8.9703598	8.9711599	-0.53068	-0.45027	1209.5897	770.69543	487.85779	133.26738	726.50513	637.42804	1204.8164	770.69543	622.51453	234.86349	582.22906	535.83197	4.8460689	0	214.70346	145.24553	214.70346	145.24553	4	3	0	0	2.4957504	2.3706229	2	1	0.42857143	0.69999999	0.42109999	0.96700001	3.1243138	32.897186	31.897676	7.7454643	0	0	0	25.385227	26.618963	27.047791	65.794373	0	0	0	16.78553	70.572739	0	0	59.087322	2.7567475	4.9381499	3.7813699	47.724434	23.862217	21.808937	0	3.1243138	25.385227	2.7567475	3.185575	2.3279202	2.7567475	16.78553	103.46992	10.088739	7.7454643	98.691559	0	2.3193624	2.3353014	1.9344759	1.3196912	0.44416571	0	58.439999	63.32	0.61744827	0.72192812	4.9068904	4.321928	2.2940331	2.3442218	7.362936	6.3056221	214.70346	145.24553	241.15387	177.67151	176.25	131.125	204.73689	155.002	32.816418	0	0	17.742489	108.39793	72.142067	66.371155	14.708499	32.816418	44.876331	1.8182803	2.3384914	0.23681289	0.150443	2.8686626	3.1309018	2.4035611	2.8100748	1.5731322	1.6948563	0.55920309	0.69907188	0.21493635	0.2994253	0.047772031	0.047826093	0.000505434	0.005983073	0	0	487	383.625	294.125	223	223.25	158.25	177.625	128.125	138.125	103.25	114	85.625	78.375	60.75	58.625	36.5	0.5	0.5	0.5	6.5192022	0.70710677	6.5	0.5	1	0.5	1.118034	0.70710677	0.5	-2.6971712	-2.0921612	-2.6862466	-2.0799642	-2.6308494	-2.0517123	-5.0812378	-5.3155527	-4.9571161	-5.2474322	-4.9015346	-5.1388597	1.1927823	1.1727194	253.125	165.875	357.125	216.5	218.125	146.125	67.75	46.875	21.75	17	4.625	2.25	0.125	0.625	0	0	0.09742441	0.16192733	0.026038002	0.027317073	0.74118751	0.69692993	0.65735382	0.73060381	0.73542285	0.748124	0.96832788	0.79286695	1.2738143	0.80904996	1.2781007	0.83284754	0.87271971	0.77597016	0.5578447	0.7875818	0.26508075	0.17122865	0.66608649	0.14983687	0.95081586	0.59652144	1.2040219	1.2198519	1.4012042	1.5963459	3.135484	3.8181264	5.3640709	5.6351671	0	0	1.3115474	1.2235585	330.14438	273.07642	433	334.125	831	771.875	522.125	490.125	246	226.875	67.75	73.25	21.75	25.625	4.625	3.5	0.125	0.625	0	0	577.875	606	165	273.625	27.875	80.75	0	26.375	0	8.625	0	1.25	0	0	194.194	137.138	258	120	25	11	76	46
Caffeine	2-methoxybenzoic acid	Yes	OP	O=C1N(C)C(=O)c2n(C)cnc2N1C	O=C(O)c1c(OC)cccc1	3.5541387	3.1574333	-60616.941	-48324.402	-330648.41	-221177.33	9.2007999	-102.34621	-8.96031	-9.3670101	8.96031	9.3670101	-0.34132001	-0.38256001	26.75193	21.820345	372.06012	327.28217	372.06012	327.28217	1	1	1	1	0	0	0	0	3	3	5	6	24	19	0	2	3	5	14	11	4	7	42.81982	27.955736	1.7841592	1.4713545	8	8	0	0	0	10	8	0	4	0	2	3	0	0	0	2.247865	2.4881821	-2.4536171	-2.2511232	-0.27941167	-0.62891197	0.10598757	0.63345999	2.4786618	2.2366581	-2.6267395	-2.2597575	-0.17823356	-0.55017483	0.24075854	0.73633301	2.3914192	2.3484578	-2.1531734	-1.9703829	0.010782566	-0.44316489	0.29583871	0.81056511	2.7730138	2.5265718	20.10807	11.619656	0	2	0	0.18181819	5	6	25	19	2	1	15	11	2	2	0	2	0	0.18181819	18	12	0	0	10.455666	8.2675848	8.1827011	6.0731111	5.5773501	4.809401	6.0165076	5.5604777	6.536581	5.2532187	4.1079278	3.1174536	0.5	2.0773504	0.66666669	2.9831634	0	0	0	0	1.1018099	1.063979	0.80527008	0.76807731	6	5	-19.307463	23.69462	41.652439	5.4289856	-81.687416	-6.9940023	-76.522942	7.835784	0.000436039	3.23E-14	0	0	1.36E+12	3.05E+09	-2.7155745	-4.1448755	1.36E+12	3.05E+09	-15.601119	-12.710287	7.8322568	3.426358	12.189993	20.13913	7.730341	7.0034924	5.164475	14.829786	-0.84105462	-0.78573012	-0.43118259	-0.45487303	-0.11418443	0.062414531	2.345499	2.0656576	-1.0014238	-0.88776058	-0.29680276	-0.34250471	-0.037	0.15613264	2.3107893	2.1825528	-0.48707736	-0.48360059	-0.12930878	-0.21768676	0.007412363	0.17267431	2.616025	2.3459651	0.036673535	0.019303005	5.9740539	3.1315875	6.9794235	5.8998499	6.9794235	3.0536287	0.63815767	1.0414505	0.63823229	1.3450027	-1.938237	-1.6396352	0	0	5.0606093	4.4173875	5.1533413	4.089179	0.000187805	-0.99641997	14	4.5554442	10.726212	14	1.0018578	1.0240217	0.000111973	3.3578286	10.515555	9.090909	3.5387523	4.1326532	1.4545455	2.2145329	7.0346155	6.5231295	2.2854667	2.8546913	0.91422778	1.4780163	1.1483842	1.6928656	6	3	0	1	0	0	-0.60399997	1.5369999	-0.68832999	-1.40466	3.9682689	2.7926965	-60812.363	-48481.934	-329817.06	-220130.25	-31.29137	-101.58044	-9.1410704	-9.2286301	9.1410704	9.2286301	-0.38602	-0.48047	4.8692617	4.0857267	0	0.40492293	0.44416329	0.6030007	0.56017053	10	6	2	1	0	2	0	0	1.5985926	1.1313336	-1.5985926	-1.1313336	0.20835082	0.25964084	0.2050059	0.30683586	108.10454	24.997658	21.236927	40.524761	4.2653861	0	17.890114	0	0	10.324173	12.949531	14.708499	17.440542	0	0	24.509808	0	24.509808	0	0	0	19.249496	0	13.566921	13.566921	0	10.271297	0.70561028	0.7009362	0.15284531	0.44585112	0.15284531	0.14587718	0.29438972	0.2990638	0.84715468	0.55414891	0.1415444	0.1531866	151.49696	114.54204	32.816418	72.857834	32.816418	23.838217	63.20649	48.870888	181.88704	90.555092	30.390074	25.032671	0.33333334	0.40000001	0.5	0.66666669	3.9123623	2.856827	-53926.449	-45012.008	-319119.19	-216300.42	-47.614262	-100.15726	-8.9703598	-9.4291296	8.9703598	9.4291296	-0.53068	-0.45504001	1209.5897	791.20441	487.85779	350.66409	726.50513	442.25107	1204.8164	789.49365	622.51453	415.52991	582.22906	373.84937	4.8460689	1.8251319	214.70346	163.41292	214.70346	163.41292	4	3	0	0	2.4957504	2.2803936	2	1	0.42857143	0.72727275	0.42109999	1.3934	3.1243138	10.999887	31.897676	7.7454643	0	0	0	25.385227	26.618963	27.047791	65.794373	35.383869	0	0	16.78553	70.572739	0	0	59.087322	5.2434282	4.9381499	3.9953301	47.724434	23.862217	21.808937	10.999887	3.1243138	25.385227	2.7567475	8.4290028	2.3279202	0	16.78553	70.572739	10.088739	7.7454643	98.691559	35.383869	2.3193624	2.0663366	1.9344759	1.7645204	0.44416571	0.28708699	58.439999	46.529999	0.61744827	0.68403846	4.9068904	4.4594316	2.2940331	2.2482128	7.362936	6.6247077	214.70346	163.41292	241.15387	198.09073	176.25	143	204.73689	167.94308	32.816418	2.503756	0	0	108.39793	109.55946	66.371155	14.708499	32.816418	29.637598	1.8182803	5.1111073	0.23681289	0.23003766	2.8686626	2.86061	2.4035611	2.0033534	1.5731322	1.1049311	0.55920309	0.47816193	0.21493635	0.23604259	0.047772031	0.089371555	0.000505434	0.009937301	0	0	487	464.25	294.125	261.25	223.25	199.75	177.625	179.25	138.125	160.375	114	122	78.375	64.25	58.625	31.75	0.5	0.5	0.5	2	0.70710677	1.5	0.5	0.5	0.5	0.70710677	0.70710677	1.118034	-2.6971712	-2.1626208	-2.6862466	-2.1466377	-2.6308494	-2.1210837	-5.0812378	-5.4193163	-4.9571161	-5.3647571	-4.9015346	-5.3303561	1.1927823	1.1698717	253.125	170.875	357.125	198.875	218.125	141.75	67.75	54.875	21.75	21.375	4.625	7.75	0.125	0.75	0	0	0.09742441	0.11138923	0.026038002	0.043235704	0.74118751	1.1539232	0.65735382	1.1115481	0.73542285	1.2038478	0.96832788	1.4218197	1.2738143	1.6339142	1.2781007	1.7205881	0.87271971	1.1415124	0.5578447	0.51193792	0.26508075	0.57301962	0.66608649	1.9471911	0.95081586	3.0087571	1.2040219	3.6416967	1.4012042	3.9495811	3.135484	4.3131318	5.3640709	5.1684556	0	0	1.3115474	1.2708062	330.14438	292.4325	433	371.625	831	679.375	522.125	343.25	246	160.625	67.75	58.375	21.75	22.25	4.625	7.75	0.125	0.75	0	0	577.875	508.5	165	144.375	27.875	18.875	0	3.5	0	0.875	0	0	0	0	194.194	152.149	258	150	25	14	76	50
Caffeine	3-methoxybenzoic acid	Yes	OP	O=C1N(C)C(=O)c2n(C)cnc2N1C	O=C(O)c1cc(OC)ccc1	3.5541387	2.1607454	-60616.941	-48327.379	-330648.41	-217159.03	9.2007999	-105.00012	-8.96031	-9.3951397	8.96031	9.3951397	-0.34132001	-0.50316	26.75193	21.820345	372.06012	332.83936	372.06012	332.83936	1	1	1	1	0	0	0	0	3	3	5	6	24	19	0	2	3	5	14	11	4	7	42.81982	27.955736	1.7841592	1.4713545	8	8	0	0	0	10	8	0	4	0	2	3	0	0	0	2.247865	2.3716021	-2.4536171	-2.2502959	-0.27941167	-0.62943429	0.10598757	0.64335066	2.4786618	2.2220354	-2.6267395	-2.2509913	-0.17823356	-0.55103028	0.24075854	0.71053165	2.3914192	2.3467748	-2.1531734	-1.9672123	0.010782566	-0.42657	0.29583871	0.80596524	2.7730138	2.5173752	20.10807	11.619656	0	2	0	0.18181819	5	6	25	19	2	1	15	11	2	2	0	2	0	0.18181819	18	12	0	0	10.455666	8.2675848	8.1827011	6.0731111	5.5773501	4.809401	6.0165076	5.5604777	6.536581	5.236382	4.1079278	3.1114707	0.5	2.0713673	0.66666669	2.9663265	0	0	0	0	1.1018099	1.0630498	0.80527008	0.76807731	6	6	-19.307463	12.824686	41.652439	5.3133817	-81.687416	-15.592318	-76.522942	-3.8112648	0.000436039	0.000249591	0	0	1.36E+12	5.04E+11	-2.7155745	-4.885263	1.36E+12	5.04E+11	-15.601119	-9.6909275	7.8322568	3.3902967	12.189993	16.627472	7.730341	7.932023	5.164475	11.781053	-0.84105462	-0.78871047	-0.43118259	-0.46836436	-0.11418443	0.071942084	2.345499	2.054704	-1.0014238	-0.88700759	-0.29680276	-0.39612186	-0.037	0.15877338	2.3107893	2.1763473	-0.48707736	-0.48330703	-0.12930878	-0.21785948	0.007412363	0.18108861	2.616025	2.3372076	0.036673535	0.019178271	5.9740539	3.2094586	6.9794235	5.9829812	6.9794235	3.1417384	0.63815767	1.0063033	0.63823229	1.2851322	-1.938237	-1.5992471	0	0	5.0606093	4.400394	5.1533413	4.0868974	0.000187805	-0.99604809	14	4.5985265	10.726212	14	1.0018578	1.0261482	0.000111973	3.2989113	10.515555	9.090909	3.5387523	4.1326532	1.4545455	2.5	7.0346155	6.5231295	2.2854667	2.8546913	0.91422778	1.6685418	1.1483842	1.6928656	6	3	0	1	0	0	-0.60399997	1.576	-0.68832999	-1.40466	3.9682689	2.1354787	-60812.363	-48484.105	-329817.06	-215672.8	-31.29137	-103.76401	-9.1410704	-9.2091799	9.1410704	9.2091799	-0.38602	-0.56172001	4.8692617	4.0819883	0	0.40492293	0.31464759	0.6030007	0.68898523	10	6	2	1	0	2	0	0	1.5985926	1.0925919	-1.5985926	-1.0925919	0.20835082	0.26662898	0.2050059	0.31840932	108.10454	27.206198	21.236927	38.316223	4.2653861	0	17.890114	0	0	10.324173	12.949531	14.708499	17.440542	0	0	36.764713	0	12.254904	0	0	0	19.249496	0	13.566921	13.566921	0	10.271297	0.70561028	0.7009362	0.15284531	0.44585112	0.15284531	0.14587718	0.29438972	0.2990638	0.84715468	0.55414891	0.1415444	0.1531866	151.49696	114.54204	32.816418	72.857834	32.816418	23.838217	63.20649	48.870888	181.88704	90.555092	30.390074	25.032671	0.33333334	0.5	0.5	1	3.9123623	2.1592958	-53926.449	-45015.559	-319119.19	-212287.98	-47.614262	-103.70963	-8.9703598	-9.4424	8.9703598	9.4424	-0.53068	-0.53454	1209.5897	893.9718	487.85779	280.77606	726.50513	614.81659	1204.8164	892.35095	622.51453	292.03146	582.22906	600.23785	4.8460689	1.7024596	214.70346	163.41292	214.70346	163.41292	4	3	0	0	2.4957504	2.4239707	2	1	0.42857143	0.090909094	0.42109999	1.3934	3.1243138	10.999887	31.897676	7.7454643	0	0	0	25.385227	26.618963	27.047791	65.794373	35.383869	0	0	16.78553	70.572739	0	0	59.087322	5.2434282	4.9381499	3.9953301	47.724434	23.862217	21.808937	10.999887	3.1243138	25.385227	2.7567475	8.4290028	2.3279202	0	16.78553	70.572739	10.088739	7.7454643	98.691559	35.383869	2.3193624	2.067975	1.9344759	1.7646123	0.44416571	0.28638485	58.439999	46.529999	0.61744827	0.68403846	4.9068904	4.4594316	2.2940331	2.4086046	7.362936	6.6027679	214.70346	163.41292	241.15387	198.09073	176.25	143.125	204.73689	169.26813	32.816418	2.503756	0	0	108.39793	109.55946	66.371155	14.708499	32.816418	29.637598	1.8182803	4.6526527	0.23681289	0.24250837	2.8686626	2.9091244	2.4035611	2.2161102	1.5731322	1.3343885	0.55920309	0.53487939	0.21493635	0.20117687	0.047772031	0.053149614	0.000505434	0.002084447	0	0	487	423.875	294.125	243.25	223.25	182.875	177.625	156.125	138.125	125.75	114	93	78.375	51.5	58.625	28.5	0.5	6.5192022	0.5	0.5	0.70710677	6.5	0.5	0.5	0.5	0.70710677	0.70710677	0.86602539	-2.6971712	-2.1148362	-2.6862466	-2.1107414	-2.6308494	-2.1074567	-5.0812378	-5.2262897	-4.9571161	-5.2119718	-4.9015346	-4.9579058	1.1927823	1.1783911	253.125	196.75	357.125	261.125	218.125	170.75	67.75	56.25	21.75	17.25	4.625	4.5	0.125	0.25	0	0	0.09742441	0.099111415	0.026038002	0.028823059	0.74118751	0.71256977	0.65735382	0.6711812	0.73542285	0.85984683	0.96832788	0.99331605	1.2738143	1.0828745	1.2781007	0.97747338	0.87271971	0.56085849	0.5578447	0.28942308	0.26508075	0.50524002	0.66608649	1.1552228	0.95081586	1.7107339	1.2040219	2.5303166	1.4012042	3.8264737	3.135484	5.054924	5.3640709	5.6704912	0	0	1.3115474	1.2664098	330.14438	296.80362	433	375.875	831	713	522.125	403.375	246	187.375	67.75	59.875	21.75	18.125	4.625	4.5	0.125	0.25	0	0	577.875	516.25	165	142.25	27.875	16.625	0	3.625	0	0.875	0	0	0	0	194.194	152.149	258	156	25	13	76	50
Caffeine	4-methoxybenzoic acid	No	OP	O=C1N(C)C(=O)c2n(C)cnc2N1C	O=C(O)c1ccc(OC)cc1	3.5541387	3.5508871	-60616.941	-48328.68	-330648.41	-215069.89	9.2007999	-106.62489	-8.96031	-9.4773397	8.96031	9.4773397	-0.34132001	-0.40463999	26.75193	21.820345	372.06012	333.41901	372.06012	333.41901	1	1	1	1	0	0	0	0	3	3	5	6	24	19	0	2	3	5	14	11	4	7	42.81982	27.955736	1.7841592	1.4713545	8	8	0	0	0	10	8	0	4	0	2	3	0	0	0	2.247865	2.2813592	-2.4536171	-2.2500479	-0.27941167	-0.63945007	0.10598757	0.65272903	2.4786618	2.2176831	-2.6267395	-2.2489605	-0.17823356	-0.53807992	0.24075854	0.69683492	2.3914192	2.3462913	-2.1531734	-1.9663763	0.010782566	-0.41864678	0.29583871	0.80024457	2.7730138	2.5146284	20.10807	11.619656	0	2	0	0.18181819	5	6	25	19	2	1	15	11	2	2	0	2	0	0.18181819	18	12	0	0	10.455666	8.2675848	8.1827011	6.0731111	5.5773501	4.809401	6.0165076	5.5604777	6.536581	5.236382	4.1079278	3.1114707	0.5	2.0713673	0.66666669	2.9663265	0	0	0	0	1.1018099	1.0584278	0.80527008	0.76807731	6	7	-19.307463	16.575975	41.652439	5.4562054	-81.687416	-11.712344	-76.522942	0.070090547	0.000436039	0.000192666	0	0	1.36E+12	1.32E+09	-2.7155745	-6.1862235	1.36E+12	1.32E+09	-15.601119	-9.4307775	7.8322568	3.3286722	12.189993	16.637571	7.730341	7.7208147	5.164475	11.782434	-0.84105462	-0.78913039	-0.43118259	-0.45096987	-0.11418443	0.083411135	2.345499	2.0495265	-1.0014238	-0.88680965	-0.29680276	-0.34336516	-0.037	0.16445385	2.3107893	2.1731272	-0.48707736	-0.48339725	-0.12930878	-0.21605732	0.007412363	0.19305076	2.616025	2.3327622	0.036673535	0.012564219	5.9740539	3.2090039	6.9794235	6.0659175	6.9794235	3.267777	0.63815767	0.97750384	0.63823229	1.2700218	-1.938237	-1.586045	0	0	5.0606093	4.4141722	5.1533413	4.0887475	0.000187805	-0.99350101	14	4.8156781	10.726212	14	1.0018578	1.0399863	0.000111973	3.0023496	10.515555	9.090909	3.5387523	4.1326532	1.4545455	2.5	7.0346155	6.5231295	2.2854667	2.8546913	0.91422778	1.6685418	1.1483842	1.6928656	6	3	0	1	0	0	-0.60399997	1.539	-0.68832999	-1.40466	3.9682689	3.3272574	-60812.363	-48485.883	-329817.06	-213863.75	-31.29137	-105.30401	-9.1410704	-9.2849903	9.1410704	9.2849903	-0.38602	-0.49022999	4.8692617	4.0819883	0	0.40492293	0.14800239	0.6030007	0.85513669	10	6	2	1	0	2	0	0	1.5985926	1.0896252	-1.5985926	-1.0896252	0.20835082	0.26728249	0.2050059	0.31929502	108.10454	27.206198	21.236927	38.316223	4.2653861	0	17.890114	0	0	10.324173	12.949531	14.708499	17.440542	0	0	49.019615	0	0	0	0	0	19.249496	0	13.566921	13.566921	0	10.271297	0.70561028	0.7009362	0.15284531	0.44585112	0.15284531	0.14587718	0.29438972	0.2990638	0.84715468	0.55414891	0.1415444	0.1531866	151.49696	114.54204	32.816418	72.857834	32.816418	23.838217	63.20649	48.870888	181.88704	90.555092	30.390074	25.032671	0.33333334	0.42857143	0.5	0.75	3.9123623	3.3044326	-53926.449	-45016.66	-319119.19	-210358.31	-47.614262	-104.63957	-8.9703598	-9.5180998	8.9703598	9.5180998	-0.53068	-0.45664001	1209.5897	1021.3279	487.85779	150.92209	726.50513	872.00629	1204.8164	1019.7274	622.51453	251.43427	582.22906	768.27417	4.8460689	1.6194813	214.70346	163.41292	214.70346	163.41292	4	4	0	0	2.4957504	2.5908844	2	1	0.42857143	0.72727275	0.42109999	1.3934	3.1243138	10.999887	31.897676	7.7454643	0	0	0	25.385227	26.618963	27.047791	65.794373	35.383869	0	0	16.78553	70.572739	0	0	59.087322	5.2434282	4.9381499	3.9953301	47.724434	23.862217	21.808937	10.999887	3.1243138	25.385227	2.7567475	8.4290028	2.3279202	0	16.78553	70.572739	10.088739	7.7454643	98.691559	35.383869	2.3193624	2.554352	1.9344759	1.3203362	0.44416571	0.28631788	58.439999	46.529999	0.61744827	0.68403846	4.9068904	4.4594316	2.2940331	2.5410447	7.362936	6.5738969	214.70346	163.41292	241.15387	198.09073	176.25	143.75	204.73689	168.82259	32.816418	2.503756	0	0	108.39793	109.55946	66.371155	14.708499	32.816418	29.637598	1.8182803	5.2732921	0.23681289	0.23011217	2.8686626	2.9489603	2.4035611	2.304764	1.5731322	1.3859372	0.55920309	0.54140872	0.21493635	0.19918504	0.047772031	0.055058561	0.000505434	0.002110697	0	0	487	426.75	294.125	246.25	223.25	185.25	177.625	157.5	138.125	131	114	95	78.375	59.75	58.625	34.375	0.5	6.5	0.5	0.5	0.70710677	6.5192022	0.5	0.5	0.5	1.118034	0.70710677	1.2247449	-2.6971712	-2.1016572	-2.6862466	-2.0780852	-2.6308494	-2.0722976	-5.0812378	-5.3577099	-4.9571161	-5.27703	-4.9015346	-4.9581866	1.1927823	1.1770983	253.125	212.125	357.125	273.875	218.125	179.5	67.75	55.375	21.75	16.875	4.625	4.875	0.125	0.25	0	0	0.09742441	0.096491225	0.026038002	0.031746034	0.74118751	0.92673951	0.65735382	0.93176979	0.73542285	1.1992441	0.96832788	1.4596764	1.2738143	1.7185616	1.2781007	1.2064549	0.87271971	0.53066885	0.5578447	0.41722259	0.26508075	0.61663437	0.66608649	1.4657971	0.95081586	2.1147196	1.2040219	3.1490932	1.4012042	4.119379	3.135484	5.5440536	5.3640709	5.786396	0	0	1.3115474	1.265407	330.14438	295.35953	433	373.75	831	733	522.125	425.375	246	194.5	67.75	59.5	21.75	17.875	4.625	5	0.125	0.25	0	0	577.875	520.875	165	151.5	27.875	15	0	4.125	0	1	0	0.125	0	0	194.194	152.149	258	162	25	13	76	50
Caffeine	2-methylbenzoic acid	Yes	OP	O=C1N(C)C(=O)c2n(C)cnc2N1C	O=C(O)c1c(C)cccc1	3.5541387	2.0754995	-60616.941	-40947.34	-330648.41	-183842.44	9.2007999	-74.286819	-8.96031	-9.7182503	8.96031	9.7182503	-0.34132001	-0.42807001	26.75193	21.018345	372.06012	310.29349	372.06012	310.29349	1	1	1	1	0	0	0	0	3	2	5	6	24	18	0	2	3	4	14	10	4	7	42.81982	25.058651	1.7841592	1.3921472	8	8	0	0	0	10	8	0	4	0	2	2	0	0	0	2.247865	2.4522195	-2.4536171	-2.2797725	-0.27941167	-0.56033242	0.10598757	0.61995232	2.4786618	2.2670164	-2.6267395	-2.1894598	-0.17823356	-0.46596941	0.24075854	0.70075631	2.3914192	2.3782842	-2.1531734	-1.9935818	0.010782566	-0.41206786	0.29583871	0.75466013	2.7730138	2.5643148	20.10807	9.7036562	0	1	0	0.1	5	6	25	18	2	1	15	10	2	2	0	1	0	0.1	18	11	0	0	10.455666	7.5604777	8.1827011	5.6648631	5.5773501	4.809401	6.0165076	5.5604777	6.536581	4.7152143	4.1079278	3.0050812	0.5	2.5773504	0.66666669	3.5605135	0	0	0	0	1.1018099	1.0085185	0.80527008	0.72640705	6	5	-19.307463	19.987438	41.652439	4.0141187	-81.687416	-7.3988876	-76.522942	6.5214858	0.000436039	2.79E-05	0	0	1.36E+12	3.45E+11	-2.7155745	-2.6635847	1.36E+12	3.45E+11	-15.601119	-8.4712286	7.8322568	3.1056345	12.189993	16.3368	7.730341	6.3461704	5.164475	13.920373	-0.84105462	-0.75107515	-0.43118259	-0.3916522	-0.11418443	0.089873739	2.345499	2.0788174	-1.0014238	-0.85420024	-0.29680276	-0.27715388	-0.037	0.16344237	2.3107893	2.1849043	-0.48707736	-0.47890645	-0.12930878	-0.20201433	0.007412363	0.19390401	2.616025	2.3655367	0.036673535	0.024352735	5.9740539	2.2959795	6.9794235	4.9241247	6.9794235	2.0987177	0.63815767	1.5691592	0.63823229	1.8346711	-1.938237	-1.8587286	0	0	5.0606093	4.2130008	5.1533413	3.881639	0.000187805	-0.99526489	14	4.6773944	10.726212	14	1.0018578	1.0305265	0.000111973	3.191117	10.515555	8.1000004	3.5387523	3.4082839	1.4545455	1.9911112	7.0346155	5.5951948	2.2854667	2.2441437	0.91422778	1.2599444	1.1483842	1.2556422	6	2	0	1	0	0	-0.60399997	1.8789999	-0.68832999	-1.8282	3.9682689	2.0656672	-60812.363	-41061.328	-329817.06	-182549.69	-31.29137	-70.775902	-9.1410704	-9.61905	9.1410704	9.61905	-0.38602	-0.42188999	4.8692617	3.9064074	0	0.40492293	0.34902626	0.6030007	0.65637058	10	6	2	1	0	1	0	0	1.5985926	0.8926658	-1.5985926	-0.8926658	0.20835082	0.32653949	0.2050059	0.36685961	108.10454	15.004698	21.236927	17.061544	4.2653861	0	17.890114	0	0	10.324173	12.949531	14.708499	17.440542	0	0	33.211121	0	36.764713	0	0	0	19.249496	0	13.566921	13.566921	0	7.7675405	0.70561028	0.68757242	0.15284531	0.6152603	0.15284531	0.14375429	0.29438972	0.31242761	0.84715468	0.3847397	0.1415444	0.16867331	151.49696	102.04208	32.816418	91.310295	32.816418	21.334461	63.20649	46.367134	181.88704	57.098915	30.390074	25.032671	0.33333334	0.40000001	0.5	0.66666669	3.9123623	1.8891366	-53926.449	-38253.258	-319119.19	-179469.69	-47.614262	-73.368767	-8.9703598	-9.7938099	8.9703598	9.7938099	-0.53068	-0.37024	1209.5897	639.83118	487.85779	222.7169	726.50513	418.83618	1204.8164	638.10931	622.51453	279.03186	582.22906	359.04367	4.8460689	1.7556747	214.70346	148.40921	214.70346	148.40921	4	3	0	0	2.4957504	2.1678233	2	1	0.42857143	0	0.42109999	1.69322	3.1243138	0	31.897676	7.7454643	0	0	0	25.385227	26.618963	30.233366	65.794373	0	0	0	16.78553	70.572739	0	0	59.087322	33.326015	4.9381499	3.8138299	47.724434	23.862217	21.808937	0	3.1243138	25.385227	2.7567475	6.37115	2.3279202	0	16.78553	70.572739	10.088739	7.7454643	98.691559	33.326015	2.3193624	1.8932508	1.9344759	1.6978197	0.44416571	0.29544866	58.439999	37.299999	0.61744827	0.72192812	4.9068904	4.321928	2.2940331	2.1508632	7.362936	6.3392239	214.70346	148.40921	241.15387	187.42935	176.25	135	204.73689	157.06467	32.816418	0	0	0	108.39793	97.059509	66.371155	14.708499	32.816418	27.133842	1.8182803	5.5805168	0.23681289	0.35614181	2.8686626	2.9065828	2.4035611	2.1691134	1.5731322	1.0694467	0.55920309	0.3900691	0.21493635	0.15779102	0.047772031	0.047549129	0.000505434	0.004625205	0	0	487	435.875	294.125	246	223.25	183.125	177.625	158.75	138.125	128.25	114	100.75	78.375	51.875	58.625	24.625	0.5	6.5954528	0.5	1.118034	0.70710677	6.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	-2.6971712	-2.0997777	-2.6862466	-2.0973504	-2.6308494	-2.0967	-5.0812378	-5.3786516	-4.9571161	-5.3726673	-4.9015346	-5.1760702	1.1927823	1.1370149	253.125	156.375	357.125	206.625	218.125	118.625	67.75	37.875	21.75	13.375	4.625	4.125	0.125	0.5	0	0	0.09742441	0.079180889	0.026038002	0.026771653	0.74118751	1.176206	0.65735382	1.0688057	0.73542285	1.1692849	0.96832788	1.4372983	1.2738143	1.7653873	1.2781007	1.8103273	0.87271971	0.85320377	0.5578447	0.083212785	0.26508075	0.55269569	0.66608649	1.9401083	0.95081586	3.12429	1.2040219	4.0044117	1.4012042	4.4140959	3.135484	5.0327959	5.3640709	4.9722948	0	0	1.3115474	1.2842474	330.14438	274.18784	433	352.125	831	636.875	522.125	327.375	246	135.25	67.75	41.625	21.75	14.5	4.625	4.25	0.125	0.5	0	0	577.875	480.5	165	120.75	27.875	16.625	0	3.75	0	1.125	0	0.125	0	0	194.194	136.14999	258	114	25	12	76	46
Caffeine	3-methylbenzoic acid	Yes	OP	O=C1N(C)C(=O)c2n(C)cnc2N1C	O=C(O)c1cc(C)ccc1	3.5541387	2.3457303	-60616.941	-40948.426	-330648.41	-180549.94	9.2007999	-75.372688	-8.96031	-9.7344103	8.96031	9.7344103	-0.34132001	-0.41685	26.75193	21.018345	372.06012	317.61407	372.06012	317.61407	1	1	1	1	0	0	0	0	3	2	5	6	24	18	0	2	3	4	14	10	4	7	42.81982	25.058651	1.7841592	1.3921472	8	8	0	0	0	10	8	0	4	0	2	2	0	0	0	2.247865	2.3725212	-2.4536171	-2.2788603	-0.27941167	-0.58781713	0.10598757	0.63755804	2.4786618	2.2490211	-2.6267395	-2.1679499	-0.17823356	-0.49177468	0.24075854	0.69904935	2.3914192	2.3768134	-2.1531734	-1.9890242	0.010782566	-0.41819134	0.29583871	0.77312249	2.7730138	2.5513504	20.10807	9.7036562	0	1	0	0.1	5	6	25	18	2	1	15	10	2	2	0	1	0	0.1	18	11	0	0	10.455666	7.5604777	8.1827011	5.6648631	5.5773501	4.809401	6.0165076	5.5604777	6.536581	4.6983771	4.1079278	2.9990981	0.5	2.5713673	0.66666669	3.5436769	0	0	0	0	1.1018099	0.9928897	0.80527008	0.72640705	6	5	-19.307463	7.792253	41.652439	3.9879444	-81.687416	-11.523096	-76.522942	-5.6796594	0.000436039	-1.23E-14	0	0	1.36E+12	8.05E+10	-2.7155745	-2.7728186	1.36E+12	8.05E+10	-15.601119	-9.4918451	7.8322568	3.0237281	12.189993	11.097814	7.730341	6.4602399	5.164475	5.8434367	-0.84105462	-0.75899488	-0.43118259	-0.41007844	-0.11418443	0.10367339	2.345499	2.0669293	-1.0014238	-0.85414499	-0.29680276	-0.29831246	-0.037	0.1732959	2.3107893	2.1786354	-0.48707736	-0.47910434	-0.12930878	-0.21368495	0.007412363	0.20724915	2.616025	2.3551476	0.036673535	0.017204659	5.9740539	2.2947936	6.9794235	4.9187646	6.9794235	2.0916965	0.63815767	1.5755579	0.63823229	1.8365581	-1.938237	-1.85755	0	0	5.0606093	4.2130013	5.1533413	3.881639	0.000187805	-0.99534577	14	4.6698728	10.726212	14	1.0018578	1.03008	0.000111973	3.2013936	10.515555	8.1000004	3.5387523	3.4082839	1.4545455	2.2857144	7.0346155	5.5951948	2.2854667	2.2441437	0.91422778	1.4463648	1.1483842	1.2556422	6	2	0	1	0	0	-0.60399997	1.918	-0.68832999	-1.8282	3.9682689	2.2537937	-60812.363	-41063.898	-329817.06	-179690.89	-31.29137	-73.346039	-9.1410704	-9.6451597	9.1410704	9.6451597	-0.38602	-0.52237999	4.8692617	3.902669	0	0.40492293	0.26179397	0.6030007	0.74254757	10	6	2	1	0	1	0	0	1.5985926	0.89071107	-1.5985926	-0.89071107	0.20835082	0.32697934	0.2050059	0.36767191	108.10454	15.004698	21.236927	17.061544	4.2653861	0	17.890114	0	0	10.324173	12.949531	14.708499	17.440542	0	0	45.466026	0	24.509808	0	0	0	19.249496	0	13.566921	13.566921	0	7.7675405	0.70561028	0.68757242	0.15284531	0.6152603	0.15284531	0.14375429	0.29438972	0.31242761	0.84715468	0.3847397	0.1415444	0.16867331	151.49696	102.04208	32.816418	91.310295	32.816418	21.334461	63.20649	46.367134	181.88704	57.098915	30.390074	25.032671	0.33333334	0.40000001	0.5	0.66666669	3.9123623	2.2536807	-53926.449	-38255.441	-319119.19	-176494	-47.614262	-75.553513	-8.9703598	-9.8126602	8.9703598	9.8126602	-0.53068	-0.49136001	1209.5897	729.58112	487.85779	190.58623	726.50513	540.57526	1204.8164	728.00079	622.51453	212.19759	582.22906	515.80316	4.8460689	1.5804119	214.70346	148.40921	214.70346	148.40921	4	3	0	0	2.4957504	2.3148773	2	1	0.42857143	0	0.42109999	1.69322	3.1243138	0	31.897676	7.7454643	0	0	0	25.385227	26.618963	30.233366	65.794373	0	0	0	16.78553	70.572739	0	0	59.087322	33.326015	4.9381499	3.8138299	47.724434	23.862217	21.808937	0	3.1243138	25.385227	2.7567475	6.37115	2.3279202	0	16.78553	70.572739	10.088739	7.7454643	98.691559	33.326015	2.3193624	2.249748	1.9344759	1.4591824	0.44416571	0.29509166	58.439999	37.299999	0.61744827	0.72192812	4.9068904	4.321928	2.2940331	2.2245147	7.362936	6.3255587	214.70346	148.40921	241.15387	187.42935	176.25	137.125	204.73689	160.46295	32.816418	0	0	0	108.39793	97.059509	66.371155	14.708499	32.816418	27.133842	1.8182803	5.4185605	0.23681289	0.24381192	2.8686626	2.8977411	2.4035611	2.0171468	1.5731322	1.1084774	0.55920309	0.46454155	0.21493635	0.19880664	0.047772031	0.048538003	0.000505434	0.005392788	0	0	487	426.125	294.125	243.125	223.25	188.125	177.625	166.625	138.125	148	114	105.625	78.375	55.625	58.625	28.5	0.5	0.5	0.5	6.5	0.70710677	6.5192022	0.5	1.118034	0.5	0.5	0.70710677	0.70710677	-2.6971712	-2.0585947	-2.6862466	-2.0443769	-2.6308494	-2.033746	-5.0812378	-5.2037349	-4.9571161	-5.1845617	-4.9015346	-5.1748896	1.1927823	1.1645131	253.125	179	357.125	214.125	218.125	140.375	67.75	46.75	21.75	17.25	4.625	3.875	0.125	0.625	0	0	0.09742441	0.095016614	0.026038002	0.023255814	0.74118751	1.2504904	0.65735382	1.1990354	0.73542285	1.3696629	0.96832788	1.6648248	1.2738143	1.8764578	1.2781007	1.6103327	0.87271971	0.91204768	0.5578447	0.55457705	0.26508075	0.66302377	0.66608649	2.1146455	0.95081586	3.0531223	1.2040219	3.6885462	1.4012042	4.0723929	3.135484	5.2195187	5.3640709	5.391602	0	0	1.3115474	1.2614437	330.14438	284.19815	433	358.5	831	662.5	522.125	344	246	155.25	67.75	50.625	21.75	17.875	4.625	3.875	0.125	0.625	0	0	577.875	483.5	165	129.875	27.875	14.875	0	3.875	0	0.625	0	0	0	0	194.194	136.14999	258	117	25	11	76	46
Caffeine	4-methylbenzoic acid	No	OP	O=C1N(C)C(=O)c2n(C)cnc2N1C	O=C(O)c1ccc(C)cc1	3.5541387	2.7964301	-60616.941	-40948.895	-330648.41	-179797.78	9.2007999	-75.838829	-8.96031	-9.8258801	8.96031	9.8258801	-0.34132001	-0.46404999	26.75193	21.018345	372.06012	320.60037	372.06012	320.60037	1	1	1	1	0	0	0	0	3	2	5	6	24	18	0	2	3	4	14	10	4	7	42.81982	25.058651	1.7841592	1.3921472	8	8	0	0	0	10	8	0	4	0	2	2	0	0	0	2.247865	2.3101141	-2.4536171	-2.27864	-0.27941167	-0.60994148	0.10598757	0.6534192	2.4786618	2.2438807	-2.6267395	-2.1616442	-0.17823356	-0.51458442	0.24075854	0.71033216	2.3914192	2.3764119	-2.1531734	-1.9878585	0.010782566	-0.42967278	0.29583871	0.79046726	2.7730138	2.5476093	20.10807	9.7036562	0	1	0	0.1	5	6	25	18	2	1	15	10	2	2	0	1	0	0.1	18	11	0	0	10.455666	7.5604777	8.1827011	5.6648631	5.5773501	4.809401	6.0165076	5.5604777	6.536581	4.6983771	4.1079278	2.9990981	0.5	2.5713673	0.66666669	3.5436769	0	0	0	0	1.1018099	0.99926603	0.80527008	0.72640705	6	6	-19.307463	7.6625547	41.652439	4.0178943	-81.687416	-11.703471	-76.522942	-5.8218293	0.000436039	4.68E-14	0	0	1.36E+12	1.30E+10	-2.7155745	-2.8278949	1.36E+12	1.30E+10	-15.601119	-9.5515213	7.8322568	2.993613	12.189993	11.088458	7.730341	6.4728765	5.164475	5.8816419	-0.84105462	-0.76092237	-0.43118259	-0.42253673	-0.11418443	0.10562832	2.345499	2.061069	-1.0014238	-0.8541218	-0.29680276	-0.30489099	-0.037	0.17916173	2.3107893	2.1751938	-0.48707736	-0.47876453	-0.12930878	-0.22336918	0.007412363	0.21619597	2.616025	2.349946	0.036673535	0.014920024	5.9740539	2.2947257	6.9794235	4.9204535	6.9794235	2.0932884	0.63815767	1.5752028	0.63823229	1.8361248	-1.938237	-1.8569556	0	0	5.0606093	4.2130013	5.1533413	3.881639	0.000187805	-0.99534994	14	4.6694822	10.726212	14	1.0018578	1.030057	0.000111973	3.2019267	10.515555	8.1000004	3.5387523	3.4082839	1.4545455	2.2857144	7.0346155	5.5951948	2.2854667	2.2441437	0.91422778	1.4463648	1.1483842	1.2556422	6	2	0	1	0	0	-0.60399997	1.881	-0.68832999	-1.8282	3.9682689	2.3255525	-60812.363	-41064.078	-329817.06	-178928.86	-31.29137	-73.524628	-9.1410704	-9.7383804	9.1410704	9.7383804	-0.38602	-0.59603	4.8692617	3.902669	0	0.40492293	0.17459813	0.6030007	0.8294971	10	6	2	1	0	1	0	0	1.5985926	0.89049762	-1.5985926	-0.89049762	0.20835082	0.32704854	0.2050059	0.36776012	108.10454	15.004698	21.236927	17.061544	4.2653861	0	17.890114	0	0	10.324173	12.949531	14.708499	17.440542	0	0	43.257484	0	26.718348	0	0	0	19.249496	0	13.566921	13.566921	0	7.7675405	0.70561028	0.68757242	0.15284531	0.6152603	0.15284531	0.14375429	0.29438972	0.31242761	0.84715468	0.3847397	0.1415444	0.16867331	151.49696	102.04208	32.816418	91.310295	32.816418	21.334461	63.20649	46.367134	181.88704	57.098915	30.390074	25.032671	0.33333334	0.5	0.5	1	3.9123623	2.6035209	-53926.449	-38255.641	-319119.19	-175803.05	-47.614262	-75.754318	-8.9703598	-9.8654499	8.9703598	9.8654499	-0.53068	-0.52181	1209.5897	773.37054	487.85779	134.75313	726.50513	640.19769	1204.8164	771.79022	622.51453	252.89268	582.22906	518.8974	4.8460689	1.5804119	214.70346	148.40921	214.70346	148.40921	4	3	0	0	2.4957504	2.3833344	2	1	0.42857143	0	0.42109999	1.69322	3.1243138	0	31.897676	7.7454643	0	0	0	25.385227	26.618963	30.233366	65.794373	0	0	0	16.78553	70.572739	0	0	59.087322	33.326015	4.9381499	3.8138299	47.724434	23.862217	21.808937	0	3.1243138	25.385227	2.7567475	6.37115	2.3279202	0	16.78553	70.572739	10.088739	7.7454643	98.691559	33.326015	2.3193624	2.4158368	1.9344759	1.2841228	0.44416571	0.29508856	58.439999	37.299999	0.61744827	0.72192812	4.9068904	4.321928	2.2940331	2.3442218	7.362936	6.3056221	214.70346	148.40921	241.15387	187.42935	176.25	136.25	204.73689	159.22061	32.816418	0	0	0	108.39793	97.059509	66.371155	14.708499	32.816418	27.133842	1.8182803	5.8408322	0.23681289	0.2500667	2.8686626	2.9188821	2.4035611	2.0845656	1.5731322	1.1145234	0.55920309	0.45748779	0.21493635	0.19994889	0.047772031	0.043704011	0.000505434	0.007484135	0	0	487	432.375	294.125	246.25	223.25	187.75	177.625	165.625	138.125	146.875	114	107.5	78.375	59.75	58.625	30.25	0.5	0.5	0.5	6.5	0.70710677	6.5192022	0.5	1	0.5	0.5	0.70710677	1.118034	-2.6971712	-2.0467517	-2.6862466	-2.0392938	-2.6308494	-2.0254707	-5.0812378	-5.25459	-4.9571161	-5.2545552	-4.9015346	-5.1517811	1.1927823	1.1657606	253.125	186.75	357.125	220.75	218.125	140.5	67.75	46.625	21.75	16.875	4.625	3.25	0.125	0.875	0	0	0.09742441	0.095872171	0.026038002	0.020377358	0.74118751	1.2561911	0.65735382	1.2327484	0.73542285	1.5230179	0.96832788	1.818468	1.2738143	2.0462432	1.2781007	1.5046934	0.87271971	0.83231711	0.5578447	0.59155208	0.26508075	0.71614516	0.66608649	2.1535623	0.95081586	3.2272201	1.2040219	3.9904416	1.4012042	4.3184867	3.135484	5.2282104	5.3640709	5.6099572	0	0	1.3115474	1.2577461	330.14438	283.44354	433	356.5	831	671.125	522.125	351.5	246	154.625	67.75	50.375	21.75	18	4.625	3.375	0.125	0.875	0	0	577.875	484.375	165	130.75	27.875	14.125	0	3.75	0	1.125	0	0.125	0	0	194.194	136.14999	258	120	25	11	76	46
Caffeine	2-nitrobenzamide	No	OP	O=C1N(C)C(=O)c2n(C)cnc2N1C	O=[N+]([O-])c1c(C(=O)N)cccc1	3.5541387	6.6256027	-60616.941	-54203.668	-330648.41	-251577.67	9.2007999	-6.9549298	-8.96031	-10.74602	8.96031	10.74602	-0.34132001	-1.1318901	26.75193	20.926758	372.06012	322.53464	372.06012	322.53464	1	1	1	1	0	0	0	0	3	1	5	6	24	18	0	1	3	2	14	12	4	7	42.81982	33.142502	1.7841592	1.8412502	8	7	0	0	0	10	6	0	4	2	2	3	0	0	0	2.247865	2.5854459	-2.4536171	-2.1676178	-0.27941167	-0.58470666	0.10598757	0.64413494	2.4786618	2.2776952	-2.6267395	-2.4576108	-0.17823356	-0.50321871	0.24075854	0.70968896	2.3914192	2.3234222	-2.1531734	-1.8986244	0.010782566	-0.43669635	0.29583871	0.78885633	2.7730138	2.5275078	20.10807	8.1132421	0	2	0	0.16666667	5	6	25	18	2	2	15	12	2	2	0	2	0	0.16666667	18	10	0	0	10.455666	9.1378279	8.1827011	6.0587096	5.5773501	3.809401	6.0165076	4.5604777	6.536581	5.6258979	4.1079278	3.1589048	0.5	2.0773504	0.66666669	2.9831634	0	0	0	0	1.1018099	1.1898729	0.80527008	0.86057937	6	5	-19.307463	14.293278	41.652439	5.4124789	-81.687416	-16.835554	-76.522942	-5.8081474	0.000436039	0.000129204	0	0	1.36E+12	2.29E+09	-2.7155745	-3.4751968	1.36E+12	2.29E+09	-15.601119	-17.98315	7.8322568	3.9738874	12.189993	12.146917	7.730341	10.71493	5.164475	11.027407	-0.84105462	-0.8160646	-0.43118259	-0.44559866	-0.11418443	0.090237387	2.345499	2.1032467	-1.0014238	-1.3703469	-0.29680276	-0.27061343	-0.037	0.16303998	2.3107893	2.1583867	-0.48707736	-0.49122706	-0.12930878	-0.20506467	0.007412363	0.22058716	2.616025	2.3523178	0.036673535	0.044073656	5.9740539	4.7687407	6.9794235	7.1835566	6.9794235	2.3787475	0.63815767	1.1213793	0.63823229	1.1213793	-1.938237	-1.890115	0	0	5.0606093	5.4585238	5.1533413	4.2686186	0.000187805	0	14	14	10.726212	14	1.0018578	1	0.000111973	0	10.515555	10.083333	3.5387523	4.296875	1.4545455	2.4930749	7.0346155	6.4012899	2.2854667	2.5998101	0.91422778	1.4517874	1.1483842	1.3868449	6	5	0	2	0	0	-0.60399997	0.78200001	-0.68832999	-2.4272299	3.9682689	6.4592452	-60812.363	-54342.645	-329817.06	-249873.31	-31.29137	3.5044701	-9.1410704	-10.57882	9.1410704	10.57882	-0.38602	-1.26643	4.8692617	4.1123996	1	0.40492293	0.49915338	0.6030007	0.57900065	10	6	2	1	0	2	0	0	1.5985926	1.308681	-1.5985926	-1.308681	0.20835082	0.21652886	0.2050059	0.27942193	108.10454	12.254904	21.236927	21.089579	4.2653861	2.2085397	17.890114	17.238026	0	0	12.949531	19.649082	17.440542	0	0	12.254904	0	24.509808	0	0	0	19.249496	0	13.566921	47.497971	0	6.6511192	0.70561028	0.54823142	0.15284531	0.5565449	0.15284531	0.33148324	0.29438972	0.45176858	0.84715468	0.44345507	0.1415444	0.12028533	151.49696	89.555756	32.816418	90.913803	32.816418	54.14909	63.20649	73.798172	181.88704	72.440132	30.390074	19.649082	0.33333334	0.40000001	0.5	0.66666669	3.9123623	6.2563767	-53926.449	-48984.035	-319119.19	-243008.92	-47.614262	-19.508221	-8.9703598	-10.04003	8.9703598	10.04003	-0.53068	-1.21279	1209.5897	851.1109	487.85779	408.85794	726.50513	474.26108	1204.8164	819.10278	622.51453	407.45297	582.22906	407.30618	4.8460689	36.351753	214.70346	163.35393	214.70346	163.35393	4	3	0	1	2.4957504	2.2633994	2	1	0.42857143	0.083333336	0.42109999	0.69370002	3.1243138	32.897186	31.897676	12.344399	0	0	0	50.935009	26.618963	27.047791	65.794373	0	0	0	16.78553	70.572739	0	0	59.087322	2.7567475	4.9381499	4.1614299	47.724434	30.947832	21.808937	0	3.1243138	50.935009	2.7567475	3.185575	2.3279202	35.653934	16.78553	70.572739	10.088739	5.2587838	98.691559	0	2.3193624	1.9847109	1.9344759	1.6159436	0.44416571	0.41666481	58.439999	88.910004	0.61744827	0.65002245	4.9068904	4.5849624	2.2940331	2.2819316	7.362936	6.8899331	214.70346	163.35393	241.15387	193.05133	176.25	139.625	204.73689	166.9099	32.816418	13.566921	0	17.742489	108.39793	76.170105	66.371155	46.880581	32.816418	31.30941	1.8182803	5.0558538	0.23681289	0.123343	2.8686626	2.9921572	2.4035611	2.4681861	1.5731322	1.6658821	0.55920309	0.87965935	0.21493635	0.38592207	0.047772031	0.1280261	0.000505434	0.044424273	0	0.010351541	487	428.5	294.125	229.875	223.25	165.25	177.625	140	138.125	117.25	114	91.75	78.375	54	58.625	27.625	0.5	1.8708287	0.5	0.5	0.70710677	1.5	0.5	0.70710677	0.5	0.5	0.70710677	0.5	-2.6971712	-2.2940843	-2.6862466	-2.2879503	-2.6308494	-2.2837274	-5.0812378	-6.5603542	-4.9571161	-6.4750438	-4.9015346	-6.4028258	1.1927823	1.168588	253.125	160.875	357.125	221.625	218.125	192.75	67.75	84.375	21.75	29.5	4.625	10.25	0.125	3.75	0	0.875	0.09742441	0.22163388	0.026038002	0.08392857	0.74118751	1.5142655	0.65735382	1.5502462	0.73542285	1.7583662	0.96832788	2.0697594	1.2738143	2.3855202	1.2781007	2.4948964	0.87271971	1.5629469	0.5578447	0.85627556	0.26508075	0.60167998	0.66608649	1.5141116	0.95081586	2.1461599	1.2040219	2.6936998	1.4012042	3.3766644	3.135484	4.0972476	5.3640709	5.150949	0	4.9618278	1.3115474	1.2784475	330.14438	294.98669	433	377.125	831	801.875	522.125	509.625	246	278	67.75	108.25	21.75	36.625	4.625	11.75	0.125	3.75	0	0.875	577.875	641	165	288	27.875	85.25	0	23.875	0	7.125	0	1.5	0	0	194.194	166.136	258	188	25	16	76	56
Caffeine	3-nitrobenzamide	Yes	OP	O=C1N(C)C(=O)c2n(C)cnc2N1C	O=[N+]([O-])c1cc(C(=O)N)ccc1	3.5541387	1.6988782	-60616.941	-54207.766	-330648.41	-243884.5	9.2007999	-11.21342	-8.96031	-10.84908	8.96031	10.84908	-0.34132001	-1.3331	26.75193	20.926758	372.06012	323.77954	372.06012	323.77954	1	1	1	1	0	0	0	0	3	1	5	6	24	18	0	1	3	2	14	12	4	7	42.81982	33.142502	1.7841592	1.8412502	8	7	0	0	0	10	6	0	4	2	2	3	0	0	0	2.247865	2.4419808	-2.4536171	-2.173847	-0.27941167	-0.62150639	0.10598757	0.67570043	2.4786618	2.25317	-2.6267395	-2.4579301	-0.17823356	-0.55475259	0.24075854	0.71831417	2.3914192	2.3223822	-2.1531734	-1.8940754	0.010782566	-0.46047983	0.29583871	0.82815611	2.7730138	2.5200059	20.10807	8.1132421	0	2	0	0.16666667	5	6	25	18	2	2	15	12	2	2	0	2	0	0.16666667	18	10	0	0	10.455666	9.1378279	8.1827011	6.0587096	5.5773501	3.809401	6.0165076	4.5604777	6.536581	5.6090608	4.1079278	3.1529217	0.5	2.0713673	0.66666669	2.9663265	0	0	0	0	1.1018099	1.1782695	0.80527008	0.86057937	6	6	-19.307463	24.679375	41.652439	5.3885832	-81.687416	-0.70969123	-76.522942	8.9730453	0.000436039	4.72E-14	0	0	1.36E+12	2.36E+12	-2.7155745	-2.6661816	1.36E+12	2.36E+12	-15.601119	-14.872872	7.8322568	3.9061027	12.189993	7.9298868	7.730341	6.411644	5.164475	9.6827364	-0.84105462	-0.81673664	-0.43118259	-0.45229775	-0.11418443	0.10782415	2.345499	2.0880406	-1.0014238	-1.3703321	-0.29680276	-0.30003044	-0.037	0.17246847	2.3107893	2.1528516	-0.48707736	-0.49124217	-0.12930878	-0.21768905	0.007412363	0.22797954	2.616025	2.3436308	0.036673535	0	5.9740539	4.8324347	6.9794235	7.4588933	6.9794235	2.7959349	0.63815767	1.0204688	0.63823229	1.0204688	-1.938237	-1.8200525	0	0	5.0606093	5.452817	5.1533413	4.2678523	0.000187805	0	14	14	10.726212	14	1.0018578	1	0.000111973	0	10.515555	10.083333	3.5387523	4.296875	1.4545455	2.7777777	7.0346155	6.4012899	2.2854667	2.5998101	0.91422778	1.6175778	1.1483842	1.3868449	6	5	0	2	0	0	-0.60399997	0.82099998	-0.68832999	-2.4272299	3.9682689	4.3118911	-60812.363	-54342.438	-329817.06	-242604.73	-31.29137	3.4693201	-9.1410704	-10.63514	9.1410704	10.63514	-0.38602	-1.46163	4.8692617	4.1086617	1	0.40492293	0.24669982	0.6030007	0.75330019	10	6	2	1	0	2	0	0	1.5985926	1.2539902	-1.5985926	-1.2539902	0.20835082	0.21679081	0.2050059	0.2917538	108.10454	26.718348	21.236927	21.089579	4.2653861	0	17.890114	17.238026	0	12.949531	12.949531	6.6995511	17.440542	0	0	12.254904	0	12.254904	0	0	0	19.249496	0	13.566921	47.497971	0	6.6511192	0.70561028	0.54823142	0.15284531	0.48152435	0.15284531	0.33148324	0.29438972	0.45176858	0.84715468	0.51847565	0.1415444	0.12028533	151.49696	89.555756	32.816418	78.658897	32.816418	54.14909	63.20649	73.798172	181.88704	84.69503	30.390074	19.649082	0.33333334	0.5	0.5	1	3.9123623	1.7068863	-53926.449	-48986.438	-319119.19	-236079.95	-47.614262	-22.33033	-8.9703598	-10.13313	8.9703598	10.13313	-0.53068	-1.4018	1209.5897	1092.3618	487.85779	269.48547	726.50513	822.8764	1204.8164	1092.3618	622.51453	646.61633	582.22906	445.74557	4.8460689	0	214.70346	163.35393	214.70346	163.35393	4	3	0	1	2.4957504	2.5641971	2	1	0.42857143	0.83333331	0.42109999	0.69370002	3.1243138	32.897186	31.897676	12.344399	0	0	0	50.935009	26.618963	27.047791	65.794373	0	0	0	16.78553	70.572739	0	0	59.087322	2.7567475	4.9381499	4.1614299	47.724434	30.947832	21.808937	0	3.1243138	50.935009	2.7567475	3.185575	2.3279202	35.653934	16.78553	70.572739	10.088739	5.2587838	98.691559	0	2.3193624	2.1412246	1.9344759	1.5986793	0.44416571	0	58.439999	88.910004	0.61744827	0.65002245	4.9068904	4.5849624	2.2940331	2.4735358	7.362936	6.8644905	214.70346	163.35393	241.15387	193.05133	176.25	141	204.73689	166.01479	32.816418	13.566921	0	17.742489	108.39793	76.170105	66.371155	46.880581	32.816418	31.30941	1.8182803	3.694813	0.23681289	0.1511718	2.8686626	3.0448763	2.4035611	2.6669593	1.5731322	1.9885854	0.55920309	0.75326246	0.21493635	0.33807263	0.047772031	0.13816914	0.000505434	0.053839933	0	0.010915558	487	475.625	294.125	274.75	223.25	193.25	177.625	153	138.125	122.875	114	99.375	78.375	74.375	58.625	50.125	0.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.5	0.5	0.70710677	0.70710677	0.5	-2.6971712	-2.3575728	-2.6862466	-2.3566287	-2.6308494	-2.3411868	-5.0812378	-6.4468808	-4.9571161	-6.4282165	-4.9015346	-6.37819	1.1927823	1.1805631	253.125	194.25	357.125	262.125	218.125	204.875	67.75	71.375	21.75	27.5	4.625	10.875	0.125	4.125	0	0.875	0.09742441	0.17464425	0.026038002	0.080065362	0.74118751	0.57567871	0.65735382	0.5267629	0.73542285	0.5408482	0.96832788	0.61664093	1.2738143	0.73467475	1.2781007	0.62274456	0.87271971	0.22062442	0.5578447	0.32326806	0.26508075	0.50560689	0.66608649	0.78861183	0.95081586	1.1112779	1.2040219	2.2359369	1.4012042	3.1721296	3.135484	4.4620953	5.3640709	4.9775376	0	5.9688025	1.3115474	1.2664576	330.14438	298.47034	433	378	831	851.875	522.125	552.25	246	288	67.75	93.125	21.75	33.75	4.625	12.25	0.125	4.125	0	0.875	577.875	657.625	165	290.125	27.875	83.125	0	21.75	0	6.25	0	1.375	0	0	194.194	166.136	258	197	25	15	76	56
Caffeine	4-nitrobenzamide	Yes	OP	O=C1N(C)C(=O)c2n(C)cnc2N1C	O=[N+]([O-])c1ccc(C(=O)N)cc1	3.5541387	4.8000274	-60616.941	-54207.488	-330648.41	-241813.5	9.2007999	-10.93392	-8.96031	-10.79514	8.96031	10.79514	-0.34132001	-1.4876699	26.75193	20.926758	372.06012	324.35437	372.06012	324.35437	1	1	1	1	0	0	0	0	3	1	5	6	24	18	0	1	3	2	14	12	4	7	42.81982	33.142502	1.7841592	1.8412502	8	7	0	0	0	10	6	0	4	2	2	3	0	0	0	2.247865	2.3313606	-2.4536171	-2.1757815	-0.27941167	-0.64740723	0.10598757	0.69959992	2.4786618	2.2460606	-2.6267395	-2.4579799	-0.17823356	-0.56862271	0.24075854	0.73025155	2.3914192	2.3220718	-2.1531734	-1.8926876	0.010782566	-0.48018011	0.29583871	0.85949534	2.7730138	2.5178497	20.10807	8.1132421	0	2	0	0.16666667	5	6	25	18	2	2	15	12	2	2	0	2	0	0.16666667	18	10	0	0	10.455666	9.1378279	8.1827011	6.0587096	5.5773501	3.809401	6.0165076	4.5604777	6.536581	5.6090608	4.1079278	3.1529217	0.5	2.0713673	0.66666669	2.9663265	0	0	0	0	1.1018099	1.1761841	0.80527008	0.86057937	6	7	-19.307463	30.504381	41.652439	5.3559251	-81.687416	5.5444455	-76.522942	15.26415	0.000436039	9.53E-15	0	0	1.36E+12	7.41E+09	-2.7155745	-2.7887733	1.36E+12	7.41E+09	-15.601119	-15.445604	7.8322568	3.9600785	12.189993	7.9010439	7.730341	5.9242277	5.164475	9.7197046	-0.84105462	-0.81670791	-0.43118259	-0.4464919	-0.11418443	0.11016829	2.345499	2.0816998	-1.0014238	-1.37033	-0.29680276	-0.30069253	-0.037	0.17799145	2.3107893	2.1499765	-0.48707736	-0.49113113	-0.12930878	-0.22696163	0.007412363	0.23406	2.616025	2.3393211	0.036673535	0	5.9740539	4.8434176	6.9794235	7.5103564	6.9794235	2.8808727	0.63815767	1.0043944	0.63823229	1.0043944	-1.938237	-1.8078282	0	0	5.0606093	5.4564285	5.1533413	4.2683372	0.000187805	0	14	14	10.726212	14	1.0018578	1	0.000111973	0	10.515555	10.083333	3.5387523	4.296875	1.4545455	2.7777777	7.0346155	6.4012899	2.2854667	2.5998101	0.91422778	1.6175778	1.1483842	1.3868449	6	5	0	2	0	0	-0.60399997	0.78399998	-0.68832999	-2.4272299	3.9682689	4.4349551	-60812.363	-54344.547	-329817.06	-240511.95	-31.29137	1.3591599	-9.1410704	-10.57996	9.1410704	10.57996	-0.38602	-1.35111	4.8692617	4.1086617	1	0.40492293	0.13974147	0.6030007	0.86025852	10	6	2	1	0	2	0	0	1.5985926	1.2364148	-1.5985926	-1.2364148	0.20835082	0.21931531	0.2050059	0.29590288	108.10454	26.718348	21.236927	21.089579	4.2653861	0	17.890114	17.238026	0	12.949531	12.949531	6.6995511	17.440542	0	0	24.509808	0	0	0	0	0	19.249496	0	13.566921	47.497971	0	6.6511192	0.70561028	0.54823142	0.15284531	0.48152435	0.15284531	0.33148324	0.29438972	0.45176858	0.84715468	0.51847565	0.1415444	0.12028533	151.49696	89.555756	32.816418	78.658897	32.816418	54.14909	63.20649	73.798172	181.88704	84.69503	30.390074	19.649082	0.33333334	0.42857143	0.5	0.75	3.9123623	4.4665523	-53926.449	-48985.449	-319119.19	-233897.09	-47.614262	-21.339161	-8.9703598	-10.20824	8.9703598	10.20824	-0.53068	-1.60325	1209.5897	1222.7729	487.85779	170.87209	726.50513	1051.9009	1204.8164	1222.7729	622.51453	352.40723	582.22906	870.36572	4.8460689	0	214.70346	163.35393	214.70346	163.35393	4	4	0	1	2.4957504	2.7129455	2	1	0.42857143	0.083333336	0.42109999	0.69370002	3.1243138	32.897186	31.897676	12.344399	0	0	0	50.935009	26.618963	27.047791	65.794373	0	0	0	16.78553	70.572739	0	0	59.087322	2.7567475	4.9381499	4.1614299	47.724434	30.947832	21.808937	0	3.1243138	50.935009	2.7567475	3.185575	2.3279202	35.653934	16.78553	70.572739	10.088739	5.2587838	98.691559	0	2.3193624	2.401618	1.9344759	1.3493451	0.44416571	0	58.439999	88.910004	0.61744827	0.65002245	4.9068904	4.5849624	2.2940331	2.6133058	7.362936	6.8320513	214.70346	163.35393	241.15387	193.05133	176.25	141.25	204.73689	164.69667	32.816418	13.566921	0	17.742489	108.39793	76.170105	66.371155	46.880581	32.816418	31.30941	1.8182803	3.5784836	0.23681289	0.16889441	2.8686626	3.1004405	2.4035611	2.827431	1.5731322	2.2697856	0.55920309	0.70395321	0.21493635	0.27885354	0.047772031	0.09179344	0.000505434	0.040896963	0	0.007388825	487	465.875	294.125	272.5	223.25	188.875	177.625	143.25	138.125	110.375	114	86.625	78.375	71.375	58.625	52.5	0.5	0.5	0.5	0.5	0.70710677	1	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.6971712	-2.3218033	-2.6862466	-2.3133585	-2.6308494	-2.3071356	-5.0812378	-6.5177035	-4.9571161	-6.3663292	-4.9015346	-6.2670679	1.1927823	1.180208	253.125	196.25	357.125	284.5	218.125	231.75	67.75	61.625	21.75	22.25	4.625	7	0.125	2.875	0	0.75	0.09742441	0.1482462	0.026038002	0.05322862	0.74118751	0.46934873	0.65735382	0.40426195	0.73542285	0.34260961	0.96832788	0.26820734	1.2738143	0.24410039	1.2781007	0.33411768	0.87271971	0.30066925	0.5578447	0.34473112	0.26508075	0.38709337	0.66608649	0.38656434	0.95081586	0.47702849	1.2040219	1.8248966	1.4012042	3.3124638	3.135484	5.7887697	5.3640709	6.4371548	0	6.2822728	1.3115474	1.2640395	330.14438	297.06348	433	375.5	831	879	522.125	598.375	246	310.875	67.75	80.875	21.75	28	4.625	7.625	0.125	2.875	0	0.75	577.875	682.75	165	313.875	27.875	79.125	0	19.25	0	5.75	0	0.625	0	0	194.194	166.136	258	206	25	15	76	56
Caffeine	2-hydroxybenzamide	Yes	OP	O=C1N(C)C(=O)c2n(C)cnc2N1C	O=C(N)c1c(O)cccc1	3.5541387	3.8896804	-60616.941	-42444.27	-330648.41	-186099.22	9.2007999	-62.451	-8.96031	-9.2981997	8.96031	9.2981997	-0.34132001	-0.26249	26.75193	19.691551	372.06012	304.73099	372.06012	304.73099	1	1	1	1	0	0	0	0	3	2	5	6	24	17	0	2	3	4	14	10	4	6	42.81982	28.183899	1.7841592	1.6578765	8	7	0	0	0	10	7	0	4	1	2	2	0	0	0	2.247865	2.4522195	-2.4536171	-2.2027767	-0.27941167	-0.65055907	0.10598757	0.69603491	2.4786618	2.2059813	-2.6267395	-2.4557157	-0.17823356	-0.58408511	0.24075854	0.73457515	2.3914192	2.3302615	-2.1531734	-1.8849934	0.010782566	-0.47917178	0.29583871	0.85186768	2.7730138	2.5167747	20.10807	7.950449	0	1	0	0.1	5	6	25	17	2	1	15	10	2	2	0	1	0	0.1	18	10	0	0	10.455666	7.5604777	8.1827011	5.2422132	5.5773501	3.809401	6.0165076	4.5604777	6.536581	4.7152143	4.1079278	2.7937562	0.5	2.0773504	0.66666669	2.9831634	0	0	0	0	1.1018099	1.0745387	0.80527008	0.77186263	6	5	-19.307463	2.1701744	41.652439	3.8158994	-81.687416	-18.695351	-76.522942	-14.114732	0.000436039	-9.68E-08	0	0	1.36E+12	6.13E+11	-2.7155745	-1.8096623	1.36E+12	6.13E+11	-15.601119	-14.03807	7.8322568	4.2734489	12.189993	10.281421	7.730341	8.1955576	5.164475	4.5806184	-0.84105462	-0.81692779	-0.43118259	-0.45078516	-0.11418443	0.11772886	2.345499	2.0157318	-1.0014238	-1.3703424	-0.29680276	-0.31586617	-0.037	0.16726157	2.3107893	2.1292465	-0.48707736	-0.43142635	-0.12930878	-0.22720179	0.007412363	0.24721609	2.616025	2.3062906	0.036673535	0.033031844	5.9740539	2.7533557	6.9794235	8.1365528	6.9794235	1.5079808	0.63815767	0.55775636	0.63823229	0.54074097	-1.938237	-1.0849361	0	0	5.0606093	4.4700727	5.1533413	3.7937014	0.000187805	-0.17911328	14	7.6611552	10.726212	14	1.0018578	1.6000682	0.000111973	0.11766513	10.515555	8.1000004	3.5387523	3.4082839	1.4545455	1.9911112	7.0346155	5.2554688	2.2854667	2.0894046	0.91422778	1.1643749	1.1483842	1.09808	6	3	0	3	0	0	-0.60399997	0.53899997	-0.68832999	-1.27505	3.9682689	3.0096235	-60812.363	-42560.477	-329817.06	-185013.75	-31.29137	-61.48032	-9.1410704	-9.22682	9.1410704	9.22682	-0.38602	-0.25106999	4.8692617	3.7460229	0	0.40492293	0.34968573	0.6030007	0.70147949	10	6	2	1	0	1	0	0	1.5985926	1.1908956	-1.5985926	-1.1908956	0.20835082	0.21159612	0.2050059	0.3071546	108.10454	0	21.236927	27.728603	4.2653861	0	17.890114	17.238026	0	10.324173	12.949531	12.949531	17.440542	0	0	24.509808	0	24.509808	0	0	0	19.249496	0	13.566921	13.566921	0	14.418659	0.70561028	0.64708531	0.15284531	0.53017259	0.15284531	0.19267774	0.29438972	0.35291472	0.84715468	0.46982741	0.1415444	0.16023697	151.49696	93.986244	32.816418	77.005196	32.816418	27.98558	63.20649	51.259285	181.88704	68.240334	30.390074	23.273705	0.33333334	0.40000001	0.5	0.66666669	3.9123623	3.7320609	-53926.449	-38898.391	-319119.19	-181160.22	-47.614262	-60.322788	-8.9703598	-9.3098297	8.9703598	9.3098297	-0.53068	-0.30709001	1209.5897	631.0509	487.85779	215.16501	726.50513	431.62714	1204.8164	615.30969	622.51453	245.57936	582.22906	367.08542	4.8460689	18.386112	214.70346	145.24553	214.70346	145.24553	4	3	0	0	2.4957504	2.1451285	2	1	0.42857143	0.80000001	0.42109999	0.49110001	3.1243138	58.282413	31.897676	5.2587838	0	0	0	0	26.618963	27.047791	65.794373	0	0	0	16.78553	70.572739	0	0	59.087322	5.2434282	4.9381499	3.6624701	47.724434	23.862217	21.808937	25.385227	3.1243138	0	2.7567475	8.4290028	2.3279202	32.897186	16.78553	70.572739	10.088739	5.2587838	98.691559	0	2.3193624	2.0326231	1.9344759	1.4519049	0.44416571	0.36942244	58.439999	63.32	0.61744827	0.72192812	4.9068904	4.321928	2.2940331	2.1508632	7.362936	6.3392239	214.70346	145.24553	241.15387	177.67151	176.25	127.625	204.73689	151.4581	32.816418	13.566921	0	17.742489	108.39793	73.901039	66.371155	12.949531	32.816418	44.876331	1.8182803	4.5806756	0.23681289	0.12456848	2.8686626	3.0559583	2.4035611	2.4315512	1.5731322	1.4358132	0.55920309	0.78242755	0.21493635	0.39143828	0.047772031	0.14135075	0.000505434	0.045144577	0	0.010051499	487	376.75	294.125	211.125	223.25	154	177.625	135.75	138.125	117.625	114	95.25	78.375	53.125	58.625	23.5	0.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.5	0.5	0.70710677	0.70710677	0.5	-2.6971712	-2.2211437	-2.6862466	-2.2143619	-2.6308494	-2.207124	-5.0812378	-6.5745268	-4.9571161	-6.5252652	-4.9015346	-6.4645014	1.1927823	1.1542665	253.125	170.375	357.125	202	218.125	137.5	67.75	64.75	21.75	27.875	4.625	9.75	0.125	3.375	0	0.875	0.09742441	0.22808442	0.026038002	0.080110498	0.74118751	1.462903	0.65735382	1.3723232	0.73542285	1.568203	0.96832788	1.8491687	1.2738143	2.0280559	1.2781007	1.9423763	0.87271971	1.0128306	0.5578447	0.58150959	0.26508075	0.67278636	0.66608649	1.6649978	0.95081586	2.3938844	1.2040219	2.7805481	1.4012042	3.0448198	3.135484	3.8510437	5.3640709	5.2324581	0	5.078651	1.3115474	1.2449766	330.14438	269.58337	433	335.625	831	728.75	522.125	437.5	246	221.375	67.75	91	21.75	35.125	4.625	10.875	0.125	3.375	0	0.875	577.875	558.375	165	235.5	27.875	83.875	0	26.25	0	7.25	0	1.125	0	0	194.194	137.138	258	114	25	12	76	46
Caffeine	4-hydroxybenzamide	Yes	OP	O=C1N(C)C(=O)c2n(C)cnc2N1C	O=C(N)c1ccc(O)cc1	3.5541387	2.4667902	-60616.941	-42442.207	-330648.41	-181896.86	9.2007999	-60.39048	-8.96031	-9.4400101	8.96031	9.4400101	-0.34132001	-0.2448	26.75193	19.691551	372.06012	304.56046	372.06012	304.56046	1	1	1	1	0	0	0	0	3	2	5	6	24	17	0	2	3	4	14	10	4	6	42.81982	28.183899	1.7841592	1.6578765	8	7	0	0	0	10	7	0	4	1	2	2	0	0	0	2.247865	2.3101141	-2.4536171	-2.201519	-0.27941167	-0.66262192	0.10598757	0.69965345	2.4786618	2.1946325	-2.6267395	-2.4577262	-0.17823356	-0.59936774	0.24075854	0.76334256	2.3914192	2.3288004	-2.1531734	-1.8815364	0.010782566	-0.48963791	0.29583871	0.8535735	2.7730138	2.5106704	20.10807	7.950449	0	1	0	0.1	5	6	25	17	2	1	15	10	2	2	0	1	0	0.1	18	10	0	0	10.455666	7.5604777	8.1827011	5.2422132	5.5773501	3.809401	6.0165076	4.5604777	6.536581	4.6983771	4.1079278	2.7877734	0.5	2.0713673	0.66666669	2.9663265	0	0	0	0	1.1018099	1.0651495	0.80527008	0.77186263	6	6	-19.307463	1.1548611	41.652439	3.8026736	-81.687416	-19.90638	-76.522942	-14.8869	0.000436039	-9.10E-15	0	0	1.36E+12	4.59E+09	-2.7155745	-1.9877877	1.36E+12	4.59E+09	-15.601119	-16.98628	7.8322568	4.3589072	12.189993	6.0690908	7.730341	7.8801799	5.164475	5.0194798	-0.84105462	-0.81690359	-0.43118259	-0.46728563	-0.11418443	0.1303679	2.345499	2.0074322	-1.0014238	-1.3703295	-0.29680276	-0.33330122	-0.037	0.16353467	2.3107893	2.1231315	-0.48707736	-0.4320704	-0.12930878	-0.23780872	0.007412363	0.26457673	2.616025	2.3000646	0.036673535	0	5.9740539	2.8099585	6.9794235	8.1847572	6.9794235	1.7553785	0.63815767	0.51300567	0.63823229	0.50539142	-1.938237	-1.0513862	0	0	5.0606093	4.4669895	5.1533413	3.7932873	0.000187805	-0.074717127	14	8.0928545	10.726212	14	1.0018578	1.3043088	0.000111973	0.046295639	10.515555	8.1000004	3.5387523	3.4082839	1.4545455	2.2857144	7.0346155	5.2554688	2.2854667	2.0894046	0.91422778	1.336655	1.1483842	1.09808	6	3	0	3	0	0	-0.60399997	0.54100001	-0.68832999	-1.27505	3.9682689	2.6091383	-60812.363	-42557.301	-329817.06	-181207.13	-31.29137	-58.82032	-9.1410704	-9.2710896	9.1410704	9.2710896	-0.38602	-0.41249999	4.8692617	3.7422845	0	0.40492293	0.17250219	0.6030007	0.82749778	10	6	2	1	0	1	0	0	1.5985926	1.1499745	-1.5985926	-1.1499745	0.20835082	0.21696487	0.2050059	0.31814507	108.10454	2.2085397	21.236927	25.520063	4.2653861	0	17.890114	17.238026	0	23.273705	12.949531	0	17.440542	0	0	49.019615	0	0	0	0	0	19.249496	0	13.566921	13.566921	0	14.418659	0.70561028	0.64708531	0.15284531	0.53017259	0.15284531	0.19267774	0.29438972	0.35291472	0.84715468	0.46982741	0.1415444	0.16023697	151.49696	93.986244	32.816418	77.005196	32.816418	27.98558	63.20649	51.259285	181.88704	68.240334	30.390074	23.273705	0.33333334	0.5	0.5	1	3.9123623	2.6525288	-53926.449	-38897.949	-319119.19	-176888.45	-47.614262	-59.891529	-8.9703598	-9.4503202	8.9703598	9.4503202	-0.53068	-0.33405	1209.5897	771.78412	487.85779	133.13446	726.50513	638.64972	1204.8164	771.78412	622.51453	232.62904	582.22906	539.15509	4.8460689	0	214.70346	145.24553	214.70346	145.24553	4	3	0	0	2.4957504	2.3722968	2	1	0.42857143	0.80000001	0.42109999	0.49110001	3.1243138	58.282413	31.897676	5.2587838	0	0	0	0	26.618963	27.047791	65.794373	0	0	0	16.78553	70.572739	0	0	59.087322	5.2434282	4.9381499	3.6624701	47.724434	23.862217	21.808937	25.385227	3.1243138	0	2.7567475	8.4290028	2.3279202	32.897186	16.78553	70.572739	10.088739	5.2587838	98.691559	0	2.3193624	2.2811782	1.9344759	1.3244445	0.44416571	0	58.439999	63.32	0.61744827	0.72192812	4.9068904	4.321928	2.2940331	2.3442218	7.362936	6.3056221	214.70346	145.24553	241.15387	177.67151	176.25	128.75	204.73689	151.72018	32.816418	13.566921	0	17.742489	108.39793	73.901039	66.371155	12.949531	32.816418	44.876331	1.8182803	3.1693769	0.23681289	0.14660178	2.8686626	3.1302712	2.4035611	2.7731299	1.5731322	1.6676271	0.55920309	0.70472854	0.21493635	0.31393161	0.047772031	0.10489894	0.000505434	0.042204056	0	0.005407197	487	385.875	294.125	224.75	223.25	160.625	177.625	130.75	138.125	107.25	114	88.375	78.375	63.875	58.625	36.25	0.5	2.0615528	0.5	2.236068	0.70710677	0.5	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.6971712	-2.0701549	-2.6862466	-2.0639992	-2.6308494	-2.0584099	-5.0812378	-6.2391572	-4.9571161	-6.1932583	-4.9015346	-6.0607018	1.1927823	1.1636132	253.125	182.5	357.125	226.5	218.125	145.75	67.75	52	21.75	23.625	4.625	8.5	0.125	3.375	0	0.625	0.09742441	0.18832685	0.026038002	0.070745699	0.74118751	0.4272157	0.65735382	0.44155416	0.73542285	0.49758145	0.96832788	0.53041881	1.2738143	0.52117985	1.2781007	0.46271065	0.87271971	0.278988	0.5578447	0.59329468	0.26508075	0.40512177	0.66608649	0.67505395	0.95081586	1.2627724	1.2040219	1.8525373	1.4012042	2.6920204	3.135484	4.7330136	5.3640709	5.6137309	0	5.6866541	1.3115474	1.2339022	330.14438	271.29379	433	334.75	831	765.875	522.125	486.625	246	226.375	67.75	75	21.75	30.25	4.625	9.25	0.125	3.375	0	0.625	577.875	583.375	165	260.125	27.875	80.625	0	23	0	6.625	0	0.75	0	0	194.194	137.138	258	120	25	11	76	46
Caffeine	3-fluorobenzamide	Yes	OP	O=C1N(C)C(=O)c2n(C)cnc2N1C	Fc1cc(C(=O)N)ccc1	3.5541387	4.4164662	-60616.941	-45919.102	-330648.41	-185219.08	9.2007999	-60.394169	-8.96031	-9.8544302	8.96031	9.8544302	-0.34132001	-0.41973001	26.75193	18.779758	372.06012	302.57086	372.06012	302.57086	1	1	1	1	0	0	0	0	3	1	5	6	24	16	0	1	3	2	14	10	4	7	42.81982	28.838741	1.7841592	1.8024213	8	7	0	0	1	10	6	0	4	1	2	1	0	0	0	2.247865	2.3725212	-2.4536171	-2.1795719	-0.27941167	-0.68838459	0.10598757	0.68023324	2.4786618	2.1964631	-2.6267395	-2.4584787	-0.17823356	-0.51509184	0.24075854	0.77546245	2.3914192	2.2551029	-2.1531734	-1.8710064	0.010782566	-0.49955964	0.29583871	0.85429859	2.7730138	2.4999037	20.10807	8.0602417	0	1	0	0.1	5	6	25	16	2	1	15	10	2	2	0	1	0	0.1	18	9	0	0	10.455666	7.5604777	8.1827011	5.1729641	5.5773501	3.809401	6.0165076	4.5604777	6.536581	4.6983771	4.1079278	2.7531488	0.5	2.0713673	0.66666669	2.9663265	0	0	0	0	1.1018099	1.1108104	0.80527008	0.80752075	6	5	-19.307463	1.4656918	41.652439	3.8225718	-81.687416	-17.946651	-76.522942	-13.723841	0.000436039	0.000605328	0	0	1.36E+12	1.47E+10	-2.7155745	-1.1501082	1.36E+12	1.47E+10	-15.601119	-11.24796	7.8322568	3.8103621	12.189993	4.6808038	7.730341	7.5559936	5.164475	4.2228112	-0.84105462	-0.81678796	-0.43118259	-0.44621044	-0.11418443	0.073166974	2.345499	1.9877093	-1.0014238	-1.3703325	-0.29680276	-0.25552505	-0.037	0.21281806	2.3107893	2.0563865	-0.48707736	-0.42886415	-0.12930878	-0.21586189	0.007412363	0.19327648	2.616025	2.2691174	0.036673535	0.013010414	5.9740539	2.3481956	6.9794235	6.7825165	6.9794235	2.1605244	0.63815767	1.0793904	0.63823229	1.0793904	-1.938237	-1.4772167	0	0	5.0606093	4.4066896	5.1533413	3.6452587	0.000187805	0	14	14	10.726212	14	1.0018578	1	0.000111973	0	10.515555	8.1000004	3.5387523	3.4082839	1.4545455	2.2857144	7.0346155	5.1411953	2.2854667	2.0375628	0.91422778	1.3000227	1.1483842	1.0475509	6	2	0	2	0	0	-0.60399997	1.039	-0.68832999	-1.93198	3.9682689	3.6127582	-60812.363	-45854.246	-329817.06	-184585.7	-31.29137	-60.72636	-9.1410704	-9.78195	9.1410704	9.78195	-0.38602	-0.53845	4.8692617	3.6606224	0	0.40492293	0.25841072	0.6030007	0.75827903	10	6	2	1	0	1	0	0	1.5985926	0.98730266	-1.5985926	-0.98730266	0.20835082	0.25279963	0.2050059	0.37056294	108.10454	2.2085397	21.236927	17.061544	4.2653861	9.0208454	17.890114	17.238026	0	12.949531	12.949531	0	17.440542	0	0	36.764713	0	12.254904	0	0	0	19.249496	11.908636	13.566921	13.566921	0	6.6511192	0.70561028	0.67716181	0.15284531	0.58117402	0.15284531	0.23009294	0.29438972	0.32283816	0.84715468	0.41882598	0.1415444	0.092745222	151.49696	94.548569	32.816418	81.146294	32.816418	32.126675	63.20649	45.076206	181.88704	58.478485	30.390074	12.949531	0.33333334	0.40000001	0.5	0.66666669	3.9123623	4.1265817	-53926.449	-41918.426	-319119.19	-178435.5	-47.614262	-57.612	-8.9703598	-9.90271	8.9703598	9.90271	-0.53068	-0.47849	1209.5897	742.46002	487.85779	190.27182	726.50513	558.33264	1204.8164	736.31555	622.51453	334.21799	582.22906	397.04257	4.8460689	11.199457	214.70346	139.62477	214.70346	139.62477	4	3	0	0	2.4957504	2.3100836	2	1	0.42857143	0.1	0.42109999	0.92460001	3.1243138	32.897186	31.897676	5.2587838	0	9.1210184	0	0	26.618963	27.047791	65.794373	0	0	0	16.78553	70.572739	0	0	59.087322	14.960114	4.9381499	3.4917901	47.724434	23.862217	21.808937	14.960114	3.1243138	9.1210184	2.7567475	3.185575	2.3279202	32.897186	16.78553	70.572739	10.088739	5.2587838	98.691559	0	2.3193624	2.0998321	1.9344759	1.3622534	0.44416571	0.23951356	58.439999	43.09	0.61744827	0.72192812	4.9068904	4.321928	2.2940331	2.2245147	7.362936	6.3255587	214.70346	139.62477	241.15387	172.29155	176.25	125.25	204.73689	149.68489	32.816418	13.566921	0	17.742489	108.39793	86.372002	66.371155	12.949531	32.816418	31.30941	1.8182803	4.9249148	0.23681289	0.14684255	2.8686626	3.0816863	2.4035611	2.5808988	1.5731322	1.7375124	0.55920309	0.71154869	0.21493635	0.27687454	0.047772031	0.11850154	0.000505434	0.04018487	0	0.00894129	487	349.125	294.125	195.875	223.25	139.125	177.625	116.375	138.125	95.625	114	76.125	78.375	45.625	58.625	25.625	0.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.5	0.5	0.70710677	0.70710677	0.5	-2.6971712	-2.1330264	-2.6862466	-2.1328228	-2.6308494	-2.1126509	-5.0812378	-6.7033072	-4.9571161	-6.5436726	-4.9015346	-6.3851299	1.1927823	1.1535875	253.125	182.5	357.125	240.875	218.125	171.875	67.75	54	21.75	19.375	4.625	8.5	0.125	3.125	0	0.75	0.09742441	0.1868823	0.026038002	0.081632651	0.74118751	1.1817287	0.65735382	1.1879597	0.73542285	1.3527604	0.96832788	1.6029252	1.2738143	1.7755625	1.2781007	1.6766498	0.87271971	1.1896778	0.5578447	1.0805539	0.26508075	0.77492368	0.66608649	1.2737231	0.95081586	1.7210966	1.2040219	2.9694695	1.4012042	4.2259054	3.135484	4.9202313	5.3640709	5.6075969	0	5.4369473	1.3115474	1.2415198	330.14438	267.61554	433	332.25	831	726.875	522.125	466	246	238.875	67.75	75.375	21.75	26	4.625	9.5	0.125	3.125	0	0.75	577.875	544.375	165	225.125	27.875	67	0	21.375	0	6.625	0	1	0	0	194.194	139.129	258	117	25	11	76	46
Caffeine	4-fluorobenzamide	No	OP	O=C1N(C)C(=O)c2n(C)cnc2N1C	Fc1ccc(C(=O)N)cc1	3.5541387	3.203939	-60616.941	-45919.805	-330648.41	-184524.64	9.2007999	-61.094421	-8.96031	-9.86199	8.96031	9.86199	-0.34132001	-0.46634001	26.75193	18.779758	372.06012	303.58441	372.06012	303.58441	1	1	1	1	0	0	0	0	3	1	5	6	24	16	0	1	3	2	14	10	4	7	42.81982	28.838741	1.7841592	1.8024213	8	7	0	0	1	10	6	0	4	1	2	1	0	0	0	2.247865	2.3101141	-2.4536171	-2.1809549	-0.27941167	-0.64028955	0.10598757	0.70537823	2.4786618	2.1939373	-2.6267395	-2.4582746	-0.17823356	-0.53807992	0.24075854	0.80591482	2.3914192	2.2552028	-2.1531734	-1.870954	0.010782566	-0.49986199	0.29583871	0.85431087	2.7730138	2.4999866	20.10807	8.0602417	0	1	0	0.1	5	6	25	16	2	1	15	10	2	2	0	1	0	0.1	18	9	0	0	10.455666	7.5604777	8.1827011	5.1729641	5.5773501	3.809401	6.0165076	4.5604777	6.536581	4.6983771	4.1079278	2.7531488	0.5	2.0713673	0.66666669	2.9663265	0	0	0	0	1.1018099	1.118625	0.80527008	0.80752075	6	6	-19.307463	7.1345716	41.652439	3.7964928	-81.687416	-12.210882	-76.522942	-7.9921207	0.000436039	0.000320187	0	0	1.36E+12	1.98E+09	-2.7155745	-1.1568439	1.36E+12	1.98E+09	-15.601119	-11.132439	7.8322568	3.8902905	12.189993	4.6158848	7.730341	7.439589	5.164475	4.2187614	-0.84105462	-0.81678236	-0.43118259	-0.42274049	-0.11418443	0.083852582	2.345499	1.9866716	-1.0014238	-1.370327	-0.29680276	-0.26386139	-0.037	0.19742072	2.3107893	2.0564928	-0.48707736	-0.42888248	-0.12930878	-0.21605732	0.007412363	0.19305076	2.616025	2.2691667	0.036673535	0.012737607	5.9740539	2.3620028	6.9794235	6.818965	6.9794235	2.2499313	0.63815767	1.068455	0.63823229	1.068455	-1.938237	-1.4678738	0	0	5.0606093	4.4143071	5.1533413	3.6462815	0.000187805	0	14	14	10.726212	14	1.0018578	1	0.000111973	0	10.515555	8.1000004	3.5387523	3.4082839	1.4545455	2.2857144	7.0346155	5.1411953	2.2854667	2.0375628	0.91422778	1.3000227	1.1483842	1.0475509	6	2	0	2	0	0	-0.60399997	1.002	-0.68832999	-1.93198	3.9682689	2.9925811	-60812.363	-45854.699	-329817.06	-183894.05	-31.29137	-61.112549	-9.1410704	-9.8385401	9.1410704	9.8385401	-0.38602	-0.58873999	4.8692617	3.6606224	0	0.40492293	0.16856758	0.6030007	0.84480917	10	6	2	1	0	1	0	0	1.5985926	0.98409289	-1.5985926	-0.98409289	0.20835082	0.25353727	0.2050059	0.37177253	108.10454	2.2085397	21.236927	17.061544	4.2653861	9.0208454	17.890114	17.238026	0	12.949531	12.949531	0	17.440542	0	0	49.019615	0	0	0	0	0	19.249496	11.908636	13.566921	13.566921	0	6.6511192	0.70561028	0.67716181	0.15284531	0.58117402	0.15284531	0.23009294	0.29438972	0.32283816	0.84715468	0.41882598	0.1415444	0.092745222	151.49696	94.548569	32.816418	81.146294	32.816418	32.126675	63.20649	45.076206	181.88704	58.478485	30.390074	12.949531	0.33333334	0.5	0.5	1	3.9123623	3.1406932	-53926.449	-41918.805	-319119.19	-177800.31	-47.614262	-57.989578	-8.9703598	-9.8834496	8.9703598	9.8834496	-0.53068	-0.49904999	1209.5897	792.63965	487.85779	132.72563	726.50513	665.1803	1204.8164	787.37335	622.51453	650.1153	582.22906	111.38602	4.8460689	31.1383	214.70346	139.62477	214.70346	139.62477	4	3	0	0	2.4957504	2.3868716	2	1	0.42857143	0.80000001	0.42109999	0.92460001	3.1243138	32.897186	31.897676	5.2587838	0	9.1210184	0	0	26.618963	27.047791	65.794373	0	0	0	16.78553	70.572739	0	0	59.087322	14.960114	4.9381499	3.4917901	47.724434	23.862217	21.808937	14.960114	3.1243138	9.1210184	2.7567475	3.185575	2.3279202	32.897186	16.78553	70.572739	10.088739	5.2587838	98.691559	0	2.3193624	2.1110718	1.9344759	1.3484192	0.44416571	0.23825771	58.439999	43.09	0.61744827	0.72192812	4.9068904	4.321928	2.2940331	2.3442218	7.362936	6.3056221	214.70346	139.62477	241.15387	172.29155	176.25	124.375	204.73689	149.40187	32.816418	13.566921	0	17.742489	108.39793	86.372002	66.371155	12.949531	32.816418	31.30941	1.8182803	4.568294	0.23681289	0.16484201	2.8686626	3.0992005	2.4035611	2.7293446	1.5731322	1.7850584	0.55920309	0.6602568	0.21493635	0.25925651	0.047772031	0.11003666	0.000505434	0.044519778	0	0.010078293	487	348.875	294.125	197.5	223.25	142.25	177.625	114	138.125	95.875	114	76.75	78.375	51.75	58.625	27.625	0.5	2.6925824	0.5	2.9154758	0.70710677	0.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	-2.6971712	-1.9891332	-2.6862466	-1.9867303	-2.6308494	-1.985678	-5.0812378	-6.658145	-4.9571161	-6.6081691	-4.9015346	-6.4288044	1.1927823	1.1579359	253.125	189	357.125	262	218.125	166.5	67.75	46.875	21.75	17	4.625	7.875	0.125	3.375	0	0.75	0.09742441	0.17135325	0.026038002	0.077850878	0.74118751	0.29789823	0.65735382	0.31162587	0.73542285	0.27473885	0.96832788	0.30035618	1.2738143	0.31552923	1.2781007	0.36928648	0.87271971	0.85033143	0.5578447	0.94210261	0.26508075	0.73290032	0.66608649	0.84890312	0.95081586	1.2187068	1.2040219	3.1337507	1.4012042	4.5908208	3.135484	5.2666216	5.3640709	5.7461066	0	5.5868449	1.3115474	1.2334358	330.14438	267.13998	433	329.5	831	735	522.125	483.875	246	234	67.75	68.125	21.75	24.375	4.625	8.875	0.125	3.375	0	0.75	577.875	546	165	221.875	27.875	67.5	0	21.25	0	7.375	0	1	0	0	194.194	139.129	258	120	25	11	76	46
Caffeine	2-aminobenzamide	Yes	OP	O=C1N(C)C(=O)c2n(C)cnc2N1C	O=C(N)c1c(N)cccc1	3.5541387	2.2189722	-60616.941	-40148.902	-330648.41	-183499.97	9.2007999	-20.53467	-8.96031	-8.63622	8.96031	8.63622	-0.34132001	0.053100001	26.75193	20.656343	372.06012	308.10962	372.06012	308.10962	1	1	1	1	0	0	0	0	3	1	5	6	24	18	0	2	3	3	14	10	4	6	42.81982	29.407166	1.7841592	1.6337314	8	7	0	0	0	10	8	0	4	2	2	1	0	0	0	2.247865	2.4522195	-2.4536171	-2.2480648	-0.27941167	-0.58885878	0.10598757	0.64241576	2.4786618	2.2159851	-2.6267395	-2.4759295	-0.17823356	-0.50403792	0.24075854	0.71410692	2.3914192	2.3075993	-2.1531734	-1.9053283	0.010782566	-0.43794417	0.29583871	0.78835034	2.7730138	2.5501466	20.10807	8.3836555	0	1	0	0.1	5	6	25	18	2	1	15	10	2	2	0	1	0	0.1	18	11	0	0	10.455666	7.5604777	8.1827011	5.3723497	5.5773501	3.809401	6.0165076	4.5604777	6.536581	4.7152143	4.1079278	2.8588247	0.5	2.0773504	0.66666669	2.9831634	0	0	0	0	1.1018099	1.0295198	0.80527008	0.7406894	6	5	-19.307463	6.3706112	41.652439	3.4829121	-81.687416	-16.029202	-76.522942	-11.524814	0.000436039	-1.05E-05	0	0	1.36E+12	1.60E+10	-2.7155745	-1.43739	1.36E+12	1.60E+10	-15.601119	-15.792413	7.8322568	4.9415522	12.189993	8.9780388	7.730341	9.4709711	5.164475	4.5043888	-0.84105462	-0.81865031	-0.43118259	-0.39763567	-0.11418443	0.088898718	2.345499	2.0497088	-1.0014238	-1.3712355	-0.29680276	-0.27037066	-0.037	0.16414806	2.3107893	2.1414514	-0.48707736	-0.42923671	-0.12930878	-0.20552336	0.007412363	0.20823753	2.616025	2.3566337	0.036673535	0.032059215	5.9740539	2.8666456	6.9794235	8.6487761	6.9794235	1.0265099	0.63815767	0.30501065	0.63823229	0.30501065	-1.938237	-1.0237041	0	0	5.0606093	4.5330167	5.1533413	3.9539866	0.000187805	0	14	14	10.726212	14	1.0018578	1	0.000111973	0	10.515555	8.1000004	3.5387523	3.4082839	1.4545455	1.9911112	7.0346155	4.929759	2.2854667	1.9419332	0.91422778	1.0737507	1.1483842	0.95732629	6	3	0	4	0	0	-0.60399997	0.175	-0.68832999	-1.35788	3.9682689	2.6798637	-60812.363	-40233.883	-329817.06	-182483.59	-31.29137	-14.18499	-9.1410704	-9.05373	9.1410704	9.05373	-0.38602	-0.13756	4.8692617	3.8726499	1	0.40492293	0.35404745	0.6030007	0.69511789	10	6	2	1	0	1	0	0	1.5985926	1.147725	-1.5985926	-1.147725	0.20835082	0.21869878	0.2050059	0.31873158	108.10454	6.6995511	21.236927	19.270084	4.2653861	17.238026	17.890114	17.238026	0	0	12.949531	12.949531	17.440542	0	0	24.509808	0	24.509808	0	0	0	19.249496	0	13.566921	13.566921	0	13.302238	0.70561028	0.73326886	0.15284531	0.50835174	0.15284531	0.17998688	0.29438972	0.26673114	0.84715468	0.49164829	0.1415444	0.086744271	151.49696	109.4653	32.816418	75.888779	32.816418	26.86916	63.20649	39.818691	181.88704	73.395218	30.390074	12.949531	0.33333334	0.40000001	0.5	0.66666669	3.9123623	2.4189439	-53926.449	-36224.391	-319119.19	-177306	-47.614262	-17.047489	-8.9703598	-8.7795601	8.9703598	8.7795601	-0.53068	-0.05291	1209.5897	637.98816	487.85779	220.45862	726.50513	432.83667	1204.8164	622.68097	622.51453	254.52158	582.22906	365.53561	4.8460689	17.930964	214.70346	149.284	214.70346	149.284	4	3	0	0	2.4957504	2.1646671	2	1	0.42857143	0.80000001	0.42109999	0.36770001	3.1243138	65.794373	31.897676	5.2587838	0	0	0	0	26.618963	27.047791	65.794373	0	0	0	16.78553	70.572739	0	0	59.087322	2.7567475	4.9381499	3.9372301	47.724434	23.862217	21.808937	0	3.1243138	0	2.7567475	3.185575	2.3279202	35.653934	16.78553	103.46992	10.088739	5.2587838	98.691559	0	2.3193624	1.984935	1.9344759	1.6106752	0.44416571	0.35540438	58.439999	69.110001	0.61744827	0.72192812	4.9068904	4.321928	2.2940331	2.1508632	7.362936	6.3392239	214.70346	149.284	241.15387	183.82065	176.25	132.25	204.73689	157.31451	32.816418	13.566921	0	35.484978	108.39793	72.142067	66.371155	12.949531	32.816418	49.051899	1.8182803	4.9430699	0.23681289	0.12181619	2.8686626	3.0457585	2.4035611	2.4584846	1.5731322	1.4624206	0.55920309	0.74552757	0.21493635	0.40909031	0.047772031	0.16227962	0.000505434	0.046907317	0	0.009688074	487	391.75	294.125	223.125	223.25	161.125	177.625	141.75	138.125	121.875	114	99.5	78.375	58.5	58.625	26.625	0.5	1.5	0.5	1.8708287	0.70710677	0.5	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.6971712	-2.289876	-2.6862466	-2.2656791	-2.6308494	-2.2632754	-5.0812378	-6.5443988	-4.9571161	-6.4676003	-4.9015346	-6.3844833	1.1927823	1.1543583	253.125	107.75	357.125	119.75	218.125	86.75	67.75	46.625	21.75	26.375	4.625	11.375	0.125	3.375	0	0.75	0.09742441	0.2412723	0.026038002	0.093474425	0.74118751	1.3850446	0.65735382	1.2607645	0.73542285	1.4270899	0.96832788	1.713975	1.2738143	1.9282697	1.2781007	1.8566084	0.87271971	0.81833237	0.5578447	0.40691942	0.26508075	0.70068598	0.66608649	1.6926985	0.95081586	2.4731805	1.2040219	3.0386999	1.4012042	3.532249	3.135484	4.1434016	5.3640709	5.2007809	0	5.1734214	1.3115474	1.2566659	330.14438	274.73492	433	345.25	831	744.5	522.125	452.375	246	225.125	67.75	88.25	21.75	38.875	4.625	13.25	0.125	3.375	0	0.75	577.875	636.75	165	332.625	27.875	138.375	0	41.625	0	12.5	0	1.875	0	0	194.194	136.15399	258	114	25	12	76	46
Caffeine	3-aminobenzamide	No	OP	O=C1N(C)C(=O)c2n(C)cnc2N1C	O=C(N)c1cc(N)ccc1	3.5541387	2.9128702	-60616.941	-40146.035	-330648.41	-180242.09	9.2007999	-17.667191	-8.96031	-8.7824402	8.96031	8.7824402	-0.34132001	-0.016759999	26.75193	20.656343	372.06012	309.42484	372.06012	309.42484	1	1	1	1	0	0	0	0	3	1	5	6	24	18	0	2	3	3	14	10	4	6	42.81982	29.407166	1.7841592	1.6337314	8	7	0	0	0	10	8	0	4	2	2	1	0	0	0	2.247865	2.3725212	-2.4536171	-2.2426498	-0.27941167	-0.62760341	0.10598757	0.67294776	2.4786618	2.2047243	-2.6267395	-2.4631865	-0.17823356	-0.55508518	0.24075854	0.72158754	2.3914192	2.3067453	-2.1531734	-1.9001088	0.010782566	-0.46194521	0.29583871	0.82784945	2.7730138	2.5379484	20.10807	8.3836555	0	1	0	0.1	5	6	25	18	2	1	15	10	2	2	0	1	0	0.1	18	11	0	0	10.455666	7.5604777	8.1827011	5.3723497	5.5773501	3.809401	6.0165076	4.5604777	6.536581	4.6983771	4.1079278	2.8528416	0.5	2.0713673	0.66666669	2.9663265	0	0	0	0	1.1018099	1.0246773	0.80527008	0.7406894	6	5	-19.307463	-8.358572	41.652439	3.4305058	-81.687416	-28.715572	-76.522942	-23.698578	0.000436039	1.13E-14	0	0	1.36E+12	3.17E+09	-2.7155745	-3.3980589	1.36E+12	3.17E+09	-15.601119	-16.74366	7.8322568	4.786902	12.189993	7.1527019	7.730341	7.1225986	5.164475	5.0169935	-0.84105462	-0.81848097	-0.43118259	-0.41643015	-0.11418443	0.10439644	2.345499	2.0406981	-1.0014238	-1.3703313	-0.29680276	-0.29977974	-0.037	0.17295158	2.3107893	2.1367977	-0.48707736	-0.42874932	-0.12930878	-0.21806337	0.007412363	0.22748029	2.616025	2.3474839	0.036673535	0	5.9740539	2.9605122	6.9794235	8.4000216	6.9794235	1.1327678	0.63815767	0.3272489	0.63823229	0.3272489	-1.938237	-1.0333688	0	0	5.0606093	4.5120902	5.1533413	3.9511769	0.000187805	0	14	14	10.726212	14	1.0018578	1	0.000111973	0	10.515555	8.1000004	3.5387523	3.4082839	1.4545455	2.2857144	7.0346155	4.929759	2.2854667	1.9419332	0.91422778	1.232622	1.1483842	0.95732629	6	3	0	4	0	0	-0.60399997	0.214	-0.68832999	-1.35788	3.9682689	2.9622891	-60812.363	-40231.828	-329817.06	-179540.73	-31.29137	-12.05693	-9.1410704	-9.0565796	9.1410704	9.0565796	-0.38602	-0.2687	4.8692617	3.8689115	1	0.40492293	0.2592518	0.6030007	0.74074817	10	6	2	1	0	1	0	0	1.5985926	1.1207165	-1.5985926	-1.1207165	0.20835082	0.22267117	0.2050059	0.32645026	108.10454	8.9080906	21.236927	17.061544	4.2653861	17.238026	17.890114	17.238026	0	12.949531	12.949531	0	17.440542	0	0	36.764713	0	12.254904	0	0	0	19.249496	0	13.566921	13.566921	0	13.302238	0.70561028	0.73326886	0.15284531	0.50835174	0.15284531	0.17998688	0.29438972	0.26673114	0.84715468	0.49164829	0.1415444	0.086744271	151.49696	109.4653	32.816418	75.888779	32.816418	26.86916	63.20649	39.818691	181.88704	73.395218	30.390074	12.949531	0.33333334	0.40000001	0.5	0.66666669	3.9123623	3.3761637	-53926.449	-36223.77	-319119.19	-174455.06	-47.614262	-16.428181	-8.9703598	-8.8336496	8.9703598	8.8336496	-0.53068	-0.29469001	1209.5897	726.82916	487.85779	188.43179	726.50513	538.3974	1204.8164	726.82916	622.51453	201.24573	582.22906	525.58344	4.8460689	0	214.70346	149.284	214.70346	149.284	4	3	0	0	2.4957504	2.3104734	2	1	0.42857143	0.1	0.42109999	0.36770001	3.1243138	65.794373	31.897676	5.2587838	0	0	0	0	26.618963	27.047791	65.794373	0	0	0	16.78553	70.572739	0	0	59.087322	2.7567475	4.9381499	3.9372301	47.724434	23.862217	21.808937	0	3.1243138	0	2.7567475	3.185575	2.3279202	35.653934	16.78553	103.46992	10.088739	5.2587838	98.691559	0	2.3193624	2.2819862	1.9344759	1.4450009	0.44416571	0	58.439999	69.110001	0.61744827	0.72192812	4.9068904	4.321928	2.2940331	2.2245147	7.362936	6.3255587	214.70346	149.284	241.15387	183.82065	176.25	132.875	204.73689	157.33577	32.816418	13.566921	0	35.484978	108.39793	72.142067	66.371155	12.949531	32.816418	49.051899	1.8182803	3.8083701	0.23681289	0.12455545	2.8686626	3.1180155	2.4035611	2.6794379	1.5731322	1.6518432	0.55920309	0.74670166	0.21493635	0.36872867	0.047772031	0.1253714	0.000505434	0.040583614	0	0.007031963	487	402.75	294.125	235.125	223.25	166	177.625	137	138.125	116	114	97.125	78.375	68	58.625	40	0.5	0.5	0.5	6.5192022	0.70710677	6.5	0.5	0.5	0.5	0.5	0.70710677	1	-2.6971712	-2.130549	-2.6862466	-2.1158719	-2.6308494	-2.086416	-5.0812378	-6.4716015	-4.9571161	-6.3655396	-4.9015346	-6.1932883	1.1927823	1.1638968	253.125	115.25	357.125	127.75	218.125	99.375	67.75	43.375	21.75	21.5	4.625	9.5	0.125	3	0	0.625	0.09742441	0.20557229	0.026038002	0.077554747	0.74118751	0.99976277	0.65735382	0.91752177	0.73542285	0.9850108	0.96832788	1.1728066	1.2738143	1.2709842	1.2781007	1.2141224	0.87271971	0.62740135	0.5578447	0.53619069	0.26508075	0.48903179	0.66608649	1.0544099	0.95081586	1.7602912	1.2040219	2.3844273	1.4012042	2.8466473	3.135484	4.1100221	5.3640709	5.5357985	0	5.4688854	1.3115474	1.2454638	330.14438	276.60376	433	344.5	831	790.75	522.125	490.75	246	237.75	67.75	86.875	21.75	34.125	4.625	10.625	0.125	3	0	0.625	577.875	675.5	165	363	27.875	138.375	0	43.5	0	12.625	0	1.125	0	0	194.194	136.15399	258	117	25	11	76	46
Caffeine	4-aminobenzamide	No	OP	O=C1N(C)C(=O)c2n(C)cnc2N1C	O=C(N)c1ccc(N)cc1	3.5541387	4.4805217	-60616.941	-40146.586	-330648.41	-179483.05	9.2007999	-10.32704	-8.96031	-8.7868795	8.96031	8.7868795	-0.34132001	-0.032740001	26.75193	20.656343	372.06012	312.63528	372.06012	312.63528	1	1	1	1	0	0	0	0	3	1	5	6	24	18	0	2	3	3	14	10	4	6	42.81982	29.407166	1.7841592	1.6337314	8	7	0	0	0	10	8	0	4	2	2	1	0	0	0	2.247865	2.3101141	-2.4536171	-2.2409937	-0.27941167	-0.65709436	0.10598757	0.6985597	2.4786618	2.2014573	-2.6267395	-2.4608822	-0.17823356	-0.56988186	0.24075854	0.73287308	2.3914192	2.3064835	-2.1531734	-1.8985142	0.010782566	-0.48230898	0.29583871	0.85955071	2.7730138	2.5343852	20.10807	8.3836555	0	1	0	0.1	5	6	25	18	2	1	15	10	2	2	0	1	0	0.1	18	11	0	0	10.455666	7.5604777	8.1827011	5.3723497	5.5773501	3.809401	6.0165076	4.5604777	6.536581	4.6983771	4.1079278	2.8528416	0.5	2.0713673	0.66666669	2.9663265	0	0	0	0	1.1018099	1.0217936	0.80527008	0.7406894	6	6	-19.307463	-5.0843997	41.652439	3.3151786	-81.687416	-25.536432	-76.522942	-20.521086	0.000436039	7.51E-14	0	0	1.36E+12	7.04E+09	-2.7155745	-1.4797304	1.36E+12	7.04E+09	-15.601119	-16.780739	7.8322568	4.7982702	12.189993	6.7852702	7.730341	7.3232369	5.164475	5.0153461	-0.84105462	-0.81820464	-0.43118259	-0.42756274	-0.11418443	0.1055593	2.345499	2.0364206	-1.0014238	-1.3704008	-0.29680276	-0.30048057	-0.037	0.17859694	2.3107893	2.1343236	-0.48707736	-0.42876142	-0.12930878	-0.22719409	0.007412363	0.23269668	2.616025	2.3429961	0.036673535	0	5.9740539	2.9153798	6.9794235	8.605938	6.9794235	1.2316905	0.63815767	0.29679665	0.63823229	0.29679665	-1.938237	-1.0096807	0	0	5.0606093	4.5291176	5.1533413	3.9534633	0.000187805	0	14	14	10.726212	14	1.0018578	1	0.000111973	0	10.515555	8.1000004	3.5387523	3.4082839	1.4545455	2.2857144	7.0346155	4.929759	2.2854667	1.9419332	0.91422778	1.232622	1.1483842	0.95732629	6	3	0	4	0	0	-0.60399997	0.177	-0.68832999	-1.35788	3.9682689	2.9372461	-60812.363	-40234.129	-329817.06	-178776.42	-31.29137	-14.45479	-9.1410704	-9.0775003	9.1410704	9.0775003	-0.38602	-0.19419999	4.8692617	3.8689115	1	0.40492293	0.17424335	0.6030007	0.82575667	10	6	2	1	0	1	0	0	1.5985926	1.1186724	-1.5985926	-1.1186724	0.20835082	0.22303516	0.2050059	0.32704726	108.10454	8.9080906	21.236927	17.061544	4.2653861	17.238026	17.890114	17.238026	0	12.949531	12.949531	0	17.440542	0	0	49.019615	0	0	0	0	0	19.249496	0	13.566921	13.566921	0	13.302238	0.70561028	0.73326886	0.15284531	0.50835174	0.15284531	0.17998688	0.29438972	0.26673114	0.84715468	0.49164829	0.1415444	0.086744271	151.49696	109.4653	32.816418	75.888779	32.816418	26.86916	63.20649	39.818691	181.88704	73.395218	30.390074	12.949531	0.33333334	0.5	0.5	1	3.9123623	4.1594172	-53926.449	-36224.359	-319119.19	-173775.84	-47.614262	-17.015091	-8.9703598	-8.8759699	8.9703598	8.8759699	-0.53068	-0.28913999	1209.5897	770.76691	487.85779	134.30101	726.50513	636.46588	1204.8164	770.76691	622.51453	235.88615	582.22906	534.88074	4.8460689	0	214.70346	149.284	214.70346	149.284	4	3	0	0	2.4957504	2.3792841	2	1	0.42857143	0.80000001	0.42109999	0.36770001	3.1243138	65.794373	31.897676	5.2587838	0	0	0	0	26.618963	27.047791	65.794373	0	0	0	16.78553	70.572739	0	0	59.087322	2.7567475	4.9381499	3.9372301	47.724434	23.862217	21.808937	0	3.1243138	0	2.7567475	3.185575	2.3279202	35.653934	16.78553	103.46992	10.088739	5.2587838	98.691559	0	2.3193624	2.3901646	1.9344759	1.3323669	0.44416571	0	58.439999	69.110001	0.61744827	0.72192812	4.9068904	4.321928	2.2940331	2.3442218	7.362936	6.3056221	214.70346	149.284	241.15387	183.82065	176.25	133.25	204.73689	157.70715	32.816418	13.566921	0	35.484978	108.39793	72.142067	66.371155	12.949531	32.816418	49.051899	1.8182803	3.2090032	0.23681289	0.14659829	2.8686626	3.1553359	2.4035611	2.8464582	1.5731322	1.7411575	0.55920309	0.72103351	0.21493635	0.32198253	0.047772031	0.10467169	0.000505434	0.037697069	0	0.011020286	487	401.625	294.125	235.625	223.25	167.375	177.625	135.25	138.125	111	114	89.875	78.375	68.5	58.625	42.25	0.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.6971712	-2.1138227	-2.6862466	-2.0892086	-2.6308494	-2.088433	-5.0812378	-6.6319566	-4.9571161	-6.5329041	-4.9015346	-6.4730902	1.1927823	1.168901	253.125	126.25	357.125	151.375	218.125	103.875	67.75	37.25	21.75	16.625	4.625	8	0.125	2.75	0	0.875	0.09742441	0.17176998	0.026038002	0.071164511	0.74118751	0.61077356	0.65735382	0.60461211	0.73542285	0.65250081	0.96832788	0.68821162	1.2738143	0.66166556	1.2781007	0.66872382	0.87271971	0.54130256	0.5578447	0.57792807	0.26508075	0.089084595	0.66608649	0.31494364	0.95081586	0.89099669	1.2040219	1.6247994	1.4012042	2.5816176	3.135484	4.516726	5.3640709	5.7285838	0	5.6036353	1.3115474	1.2357669	330.14438	275.84085	433	340.875	831	805.625	522.125	518.75	246	238.125	67.75	79.625	21.75	28.75	4.625	9.625	0.125	2.75	0	0.875	577.875	679.375	165	367.375	27.875	134.25	0	42.375	0	12.125	0	1.625	0	0	194.194	136.15399	258	120	25	11	76	46
Caffeine	2-methoxybenzamide	No	OP	O=C1N(C)C(=O)c2n(C)cnc2N1C	O=C(N)c1c(OC)cccc1	3.5541387	2.995384	-60616.941	-46021.211	-330648.41	-220117.41	9.2007999	-52.575859	-8.96031	-9.8292398	8.96031	9.8292398	-0.34132001	-0.22973999	26.75193	22.785137	372.06012	331.2854	372.06012	331.2854	1	1	1	1	0	0	0	0	3	2	5	6	24	20	0	1	3	3	14	11	4	7	42.81982	31.909237	1.7841592	1.5954618	8	8	0	0	0	10	9	0	4	1	2	2	0	0	0	2.247865	2.4881821	-2.4536171	-2.2654669	-0.27941167	-0.60670066	0.10598757	0.59648627	2.4786618	2.243989	-2.6267395	-2.4597352	-0.17823356	-0.52045107	0.24075854	0.70086473	2.3914192	2.3465519	-2.1531734	-1.9759095	0.010782566	-0.42278418	0.29583871	0.77380407	2.7730138	2.5452759	20.10807	12.052863	0	2	0	0.18181819	5	6	25	20	2	1	15	11	2	2	0	2	0	0.18181819	18	13	0	0	10.455666	8.2675848	8.1827011	6.203248	5.5773501	4.809401	6.0165076	5.5604777	6.536581	5.2532187	4.1079278	3.1825221	0.5	2.0773504	0.66666669	2.9831634	0	0	0	0	1.1018099	1.0205232	0.80527008	0.7401346	6	5	-19.307463	9.1858606	41.652439	3.6539509	-81.687416	-17.504257	-76.522942	-12.714058	0.000436039	7.42E-05	0	0	1.36E+12	2.90E+11	-2.7155745	-5.1534839	1.36E+12	2.90E+11	-15.601119	-10.024281	7.8322568	4.1390438	12.189993	9.4207306	7.730341	14.10685	5.164475	4.7901993	-0.84105462	-0.81727076	-0.43118259	-0.41602466	-0.11418443	0.041961316	2.345499	2.090493	-1.0014238	-1.3703688	-0.29680276	-0.30818439	-0.037	0.14831755	2.3107893	2.1930437	-0.48707736	-0.48356402	-0.12930878	-0.20568039	0.007412363	0.16514039	2.616025	2.3768101	0.036673535	0.11476196	5.9740539	2.8410974	6.9794235	7.4527621	6.9794235	2.8699589	0.63815767	0.96922112	0.63823229	0.96922112	-1.938237	-1.462338	0	0	5.0606093	4.470387	5.1533413	4.2481294	0.000187805	0	14	14	10.726212	14	1.0018578	1	0.000111973	0	10.515555	9.090909	3.5387523	4.1326532	1.4545455	2.2145329	7.0346155	6.1692924	2.2854667	2.6813617	0.91422778	1.3794875	1.1483842	1.5038276	6	3	0	2	0	0	-0.60399997	0.80299997	-0.68832999	-1.68738	3.9682689	3.8320785	-60812.363	-46155.191	-329817.06	-217576.3	-31.29137	-52.745579	-9.1410704	-9.2454205	9.1410704	9.2454205	-0.38602	-0.1874	4.8692617	4.2549458	0	0.40492293	0.4524762	0.6030007	0.65973771	10	6	2	1	0	2	0	0	1.5985926	1.178712	-1.5985926	-1.178712	0.20835082	0.2137899	0.2050059	0.31032941	108.10454	24.997658	21.236927	40.524761	4.2653861	0	17.890114	17.238026	0	0	12.949531	12.949531	17.440542	0	0	24.509808	0	24.509808	0	0	0	19.249496	0	13.566921	13.566921	0	9.1548758	0.70561028	0.78697503	0.15284531	0.42843127	0.15284531	0.1356919	0.29438972	0.21302497	0.84715468	0.57156873	0.1415444	0.077333078	151.49696	131.78006	32.816418	71.741409	32.816418	22.721796	63.20649	35.671326	181.88704	95.709976	30.390074	12.949531	0.33333334	0.40000001	0.5	0.66666669	3.9123623	3.1997139	-53926.449	-42331.336	-319119.19	-213919.22	-47.614262	-46.415001	-8.9703598	-9.5819902	8.9703598	9.5819902	-0.53068	-0.27965	1209.5897	748.55542	487.85779	320.70947	726.50513	467.61383	1204.8164	708.78748	622.51453	284.96066	582.22906	415.4754	4.8460689	48.119312	214.70346	167.45139	214.70346	167.45139	4	3	0	0	2.4957504	2.2252886	2	1	0.42857143	0.81818181	0.42109999	0.79409999	3.1243138	43.897076	31.897676	5.2587838	0	0	0	0	26.618963	27.047791	65.794373	35.383869	0	0	16.78553	70.572739	0	0	59.087322	5.2434282	4.9381499	4.1511898	47.724434	23.862217	21.808937	10.999887	3.1243138	0	2.7567475	8.4290028	2.3279202	32.897186	16.78553	70.572739	10.088739	5.2587838	98.691559	35.383869	2.3193624	2.0149269	1.9344759	1.5749452	0.44416571	0.68258744	58.439999	52.32	0.61744827	0.68403846	4.9068904	4.4594316	2.2940331	2.2482128	7.362936	6.6247077	214.70346	167.45139	241.15387	204.23987	176.25	148.125	204.73689	175.71942	32.816418	16.070677	0	17.742489	108.39793	109.55946	66.371155	12.949531	32.816418	33.813168	1.8182803	4.0601296	0.23681289	0.15315774	2.8686626	2.8882437	2.4035611	2.047636	1.5731322	1.1467565	0.55920309	0.61992443	0.21493635	0.33780265	0.047772031	0.17412442	0.000505434	0.06564714	0	0.014935332	487	429.625	294.125	243.625	223.25	187.125	177.625	170.625	138.125	153.375	114	119.25	78.375	54.875	58.625	21.125	0.5	6.9462218	0.5	0.5	0.70710677	6.9641943	0.5	0.5	0.5	5.6789083	0.70710677	5.8736701	-2.6971712	-2.1979072	-2.6862466	-2.1844244	-2.6308494	-2.1637459	-5.0812378	-6.5606351	-4.9571161	-6.5491452	-4.9015346	-6.4149785	1.1927823	1.1639451	253.125	158.875	357.125	169.75	218.125	120.625	67.75	58.25	21.75	28	4.625	14.625	0.125	5.625	0	1.25	0.09742441	0.18704075	0.026038002	0.090842493	0.74118751	1.1345094	0.65735382	1.0050646	0.73542285	1.1391844	0.96832788	1.3472755	1.2738143	1.5076864	1.2781007	1.6306984	0.87271971	0.93731308	0.5578447	0.82503015	0.26508075	0.69701868	0.66608649	1.8703523	0.95081586	2.5844564	1.2040219	2.8060052	1.4012042	2.9317362	3.135484	3.2543135	5.3640709	3.5785017	0	3.3773339	1.3115474	1.290599	330.14438	297.052	433	383.375	831	716	522.125	387.75	246	194.875	67.75	81.125	21.75	35	4.625	15.5	0.125	5.625	0	1.25	577.875	557.125	165	218	27.875	74.25	0	22.875	0	7	0	0.875	0	0	194.194	151.16499	258	150	25	14	76	50
Caffeine	3-methoxybenzamide	No	OP	O=C1N(C)C(=O)c2n(C)cnc2N1C	O=C(N)c1cc(OC)ccc1	3.5541387	2.4372683	-60616.941	-46021.992	-330648.41	-214664.83	9.2007999	-53.3853	-8.96031	-9.2864799	8.96031	9.2864799	-0.34132001	-0.23553	26.75193	22.785137	372.06012	336.28265	372.06012	336.28265	1	1	1	1	0	0	0	0	3	2	5	6	24	20	0	1	3	3	14	11	4	7	42.81982	31.909237	1.7841592	1.5954618	8	8	0	0	0	10	9	0	4	1	2	2	0	0	0	2.247865	2.3716021	-2.4536171	-2.2609313	-0.27941167	-0.6138984	0.10598757	0.58952153	2.4786618	2.2287364	-2.6267395	-2.4584732	-0.17823356	-0.53748995	0.24075854	0.68307871	2.3914192	2.3453846	-2.1531734	-1.9707453	0.010782566	-0.42037818	0.29583871	0.77024698	2.7730138	2.5346987	20.10807	12.052863	0	2	0	0.18181819	5	6	25	20	2	1	15	11	2	2	0	2	0	0.18181819	18	13	0	0	10.455666	8.2675848	8.1827011	6.203248	5.5773501	4.809401	6.0165076	5.5604777	6.536581	5.236382	4.1079278	3.1765389	0.5	2.0713673	0.66666669	2.9663265	0	0	0	0	1.1018099	1.0222485	0.80527008	0.7401346	6	6	-19.307463	6.3951464	41.652439	3.5340168	-81.687416	-19.41781	-76.522942	-7.9871197	0.000436039	9.01E-05	0	0	1.36E+12	4.57E+10	-2.7155745	-5.2762184	1.36E+12	4.57E+10	-15.601119	-12.224558	7.8322568	4.1874585	12.189993	10.522232	7.730341	6.6607008	5.164475	11.43069	-0.84105462	-0.81699502	-0.43118259	-0.43150508	-0.11418443	0.04745524	2.345499	2.0783234	-1.0014238	-1.3703276	-0.29680276	-0.34432814	-0.037	0.14298879	2.3107893	2.1860728	-0.48707736	-0.48338237	-0.12930878	-0.20834	0.007412363	0.16043587	2.616025	2.3665345	0.036673535	0.014320168	5.9740539	2.9072011	6.9794235	7.5155182	6.9794235	2.940567	0.63815767	0.92007327	0.63823229	0.92007327	-1.938237	-1.4282674	0	0	5.0606093	4.4551148	5.1533413	4.2460785	0.000187805	0	14	14	10.726212	14	1.0018578	1	0.000111973	0	10.515555	9.090909	3.5387523	4.1326532	1.4545455	2.5	7.0346155	6.1692924	2.2854667	2.6813617	0.91422778	1.557312	1.1483842	1.5038276	6	3	0	2	0	0	-0.60399997	0.84200001	-0.68832999	-1.68738	3.9682689	2.4007616	-60812.363	-46150.121	-329817.06	-213193.36	-31.29137	-47.803028	-9.1410704	-9.1571102	9.1410704	9.1571102	-0.38602	-0.40705001	4.8692617	4.2512074	0	0.40492293	0.29971701	0.6030007	0.70388353	10	6	2	1	0	2	0	0	1.5985926	1.1404934	-1.5985926	-1.1404934	0.20835082	0.21883751	0.2050059	0.3207891	108.10454	27.206198	21.236927	38.316223	4.2653861	0	17.890114	17.238026	0	12.949531	12.949531	0	17.440542	0	0	36.764713	0	12.254904	0	0	0	19.249496	0	13.566921	13.566921	0	9.1548758	0.70561028	0.78697503	0.15284531	0.42843127	0.15284531	0.1356919	0.29438972	0.21302497	0.84715468	0.57156873	0.1415444	0.077333078	151.49696	131.78006	32.816418	71.741409	32.816418	22.721796	63.20649	35.671326	181.88704	95.709976	30.390074	12.949531	0.33333334	0.5	0.5	1	3.9123623	2.4602141	-53926.449	-42333.41	-319119.19	-209065.2	-47.614262	-52.27676	-8.9703598	-9.3828201	8.9703598	9.3828201	-0.53068	-0.35644999	1209.5897	902.12683	487.85779	269.89685	726.50513	633.85114	1204.8164	900.50568	622.51453	277.06885	582.22906	623.40216	4.8460689	1.6558236	214.70346	167.45139	214.70346	167.45139	4	3	0	0	2.4957504	2.442914	2	1	0.42857143	0.18181819	0.42109999	0.79409999	3.1243138	43.897076	31.897676	5.2587838	0	0	0	0	26.618963	27.047791	65.794373	35.383869	0	0	16.78553	70.572739	0	0	59.087322	5.2434282	4.9381499	4.1511898	47.724434	23.862217	21.808937	10.999887	3.1243138	0	2.7567475	8.4290028	2.3279202	32.897186	16.78553	70.572739	10.088739	5.2587838	98.691559	35.383869	2.3193624	2.3334084	1.9344759	1.5964022	0.44416571	0.27923176	58.439999	52.32	0.61744827	0.68403846	4.9068904	4.4594316	2.2940331	2.4086046	7.362936	6.6027679	214.70346	167.45139	241.15387	204.23987	176.25	147.875	204.73689	170.41339	32.816418	16.070677	0	17.742489	108.39793	109.55946	66.371155	12.949531	32.816418	33.813168	1.8182803	5.0051484	0.23681289	0.19775978	2.8686626	2.941407	2.4035611	2.2728724	1.5731322	1.3862908	0.55920309	0.56084126	0.21493635	0.23217136	0.047772031	0.092002586	0.000505434	0.033553623	0	0.005790888	487	439	294.125	256.125	223.25	193.125	177.625	163	138.125	131.375	114	98.25	78.375	57.875	58.625	33	0.5	6.5	0.5	6.5192022	0.70710677	0.5	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.6971712	-2.1421161	-2.6862466	-2.1287825	-2.6308494	-2.1233294	-5.0812378	-6.4073396	-4.9571161	-6.3706994	-4.9015346	-6.1575761	1.1927823	1.1720406	253.125	153.5	357.125	192.25	218.125	135.25	67.75	47.125	21.75	17.75	4.625	7.125	0.125	2.875	0	0.625	0.09742441	0.1223301	0.026038002	0.048312884	0.74118751	0.6557731	0.65735382	0.57908589	0.73542285	0.65317345	0.96832788	0.77698535	1.2738143	0.94503182	1.2781007	0.96026289	0.87271971	0.76151299	0.5578447	0.48754361	0.26508075	0.68025154	0.66608649	1.3320113	0.95081586	2.0154154	1.2040219	2.9007404	1.4012042	4.3531113	3.135484	5.1898084	5.3640709	5.6365938	0	5.6027002	1.3115474	1.2812666	330.14438	298.92297	433	383	831	743.25	522.125	430.375	246	202.875	67.75	67	21.75	23.625	4.625	7.875	0.125	2.875	0	0.625	577.875	589.75	165	238.125	27.875	67.625	0	19.875	0	5.875	0	0.75	0	0	194.194	151.16499	258	156	25	13	76	50
Caffeine	4-methoxybenzamide	Yes	OP	O=C1N(C)C(=O)c2n(C)cnc2N1C	O=C(N)c1ccc(OC)cc1	3.5541387	2.7908022	-60616.941	-46022.719	-330648.41	-212638.92	9.2007999	-54.113819	-8.96031	-9.3162498	8.96031	9.3162498	-0.34132001	-0.16508999	26.75193	22.785137	372.06012	335.47723	372.06012	335.47723	1	1	1	1	0	0	0	0	3	2	5	6	24	20	0	1	3	3	14	11	4	7	42.81982	31.909237	1.7841592	1.5954618	8	8	0	0	0	10	9	0	4	1	2	2	0	0	0	2.247865	2.2813592	-2.4536171	-2.259567	-0.27941167	-0.60869431	0.10598757	0.61790943	2.4786618	2.2241788	-2.6267395	-2.4582722	-0.17823356	-0.52005011	0.24075854	0.67466301	2.3914192	2.3450496	-2.1531734	-1.9693396	0.010782566	-0.4403376	0.29583871	0.78541851	2.7730138	2.5315619	20.10807	12.052863	0	2	0	0.18181819	5	6	25	20	2	1	15	11	2	2	0	2	0	0.18181819	18	13	0	0	10.455666	8.2675848	8.1827011	6.203248	5.5773501	4.809401	6.0165076	5.5604777	6.536581	5.236382	4.1079278	3.1765389	0.5	2.0713673	0.66666669	2.9663265	0	0	0	0	1.1018099	1.0443177	0.80527008	0.7401346	6	7	-19.307463	11.421377	41.652439	3.6022806	-81.687416	-15.469931	-76.522942	-4.0764575	0.000436039	3.76E-14	0	0	1.36E+12	3.32E+09	-2.7155745	-5.5599508	1.36E+12	3.32E+09	-15.601119	-11.852871	7.8322568	4.2032394	12.189993	10.610707	7.730341	7.6923141	5.164475	11.393473	-0.84105462	-0.81698471	-0.43118259	-0.42801765	-0.11418443	0.055204235	2.345499	2.0724409	-1.0014238	-1.3703341	-0.29680276	-0.3240791	-0.037	0.14551947	2.3107893	2.1824493	-0.48707736	-0.48338148	-0.12930878	-0.20907372	0.007412363	0.16667524	2.616025	2.3612549	0.036673535	0.010801971	5.9740539	2.8965302	6.9794235	7.5536389	6.9794235	3.0559096	0.63815767	0.91999841	0.63823229	0.91999841	-1.938237	-1.4228939	0	0	5.0606093	4.4672742	5.1533413	4.2477112	0.000187805	0	14	14	10.726212	14	1.0018578	1	0.000111973	0	10.515555	9.090909	3.5387523	4.1326532	1.4545455	2.5	7.0346155	6.1692924	2.2854667	2.6813617	0.91422778	1.557312	1.1483842	1.5038276	6	3	0	2	0	0	-0.60399997	0.80500001	-0.68832999	-1.68738	3.9682689	2.9642148	-60812.363	-46151.426	-329817.06	-211369.16	-31.29137	-49.903641	-9.1410704	-9.2033005	9.1410704	9.2033005	-0.38602	-0.37575999	4.8692617	4.2512074	0	0.40492293	0.14604449	0.6030007	0.85708708	10	6	2	1	0	2	0	0	1.5985926	1.1375433	-1.5985926	-1.1375433	0.20835082	0.21933587	0.2050059	0.32162181	108.10454	27.206198	21.236927	38.316223	4.2653861	0	17.890114	17.238026	0	12.949531	12.949531	0	17.440542	0	0	49.019615	0	0	0	0	0	19.249496	0	13.566921	13.566921	0	9.1548758	0.70561028	0.78697503	0.15284531	0.42843127	0.15284531	0.1356919	0.29438972	0.21302497	0.84715468	0.57156873	0.1415444	0.077333078	151.49696	131.78006	32.816418	71.741409	32.816418	22.721796	63.20649	35.671326	181.88704	95.709976	30.390074	12.949531	0.33333334	0.42857143	0.5	0.75	3.9123623	2.9696717	-53926.449	-42333.941	-319119.19	-207259.55	-47.614262	-52.806019	-8.9703598	-9.3819904	8.9703598	9.3819904	-0.53068	-0.28814	1209.5897	1021.5976	487.85779	148.96545	726.50513	874.22925	1204.8164	1020.0005	622.51453	240.87384	582.22906	779.1087	4.8460689	1.6150984	214.70346	167.45139	214.70346	167.45139	4	4	0	0	2.4957504	2.5996466	2	1	0.42857143	0.81818181	0.42109999	0.79409999	3.1243138	43.897076	31.897676	5.2587838	0	0	0	0	26.618963	27.047791	65.794373	35.383869	0	0	16.78553	70.572739	0	0	59.087322	5.2434282	4.9381499	4.1511898	47.724434	23.862217	21.808937	10.999887	3.1243138	0	2.7567475	8.4290028	2.3279202	32.897186	16.78553	70.572739	10.088739	5.2587838	98.691559	35.383869	2.3193624	2.6823459	1.9344759	1.248961	0.44416571	0.27878299	58.439999	52.32	0.61744827	0.68403846	4.9068904	4.4594316	2.2940331	2.5410447	7.362936	6.5738969	214.70346	167.45139	241.15387	204.23987	176.25	144.75	204.73689	171.24382	32.816418	16.070677	0	17.742489	108.39793	109.55946	66.371155	12.949531	32.816418	33.813168	1.8182803	5.7777185	0.23681289	0.19744363	2.8686626	2.9825158	2.4035611	2.3541722	1.5731322	1.4364007	0.55920309	0.55877298	0.21493635	0.23032868	0.047772031	0.086978264	0.000505434	0.033950612	0	0.004726995	487	443.375	294.125	259.25	223.25	192.75	177.625	160.75	138.125	135.75	114	101.875	78.375	65.5	58.625	39.625	0.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.6971712	-2.1104138	-2.6862466	-2.1099284	-2.6308494	-2.0933106	-5.0812378	-6.4074283	-4.9571161	-6.3240848	-4.9015346	-6.3221684	1.1927823	1.1757103	253.125	168.875	357.125	204.875	218.125	141	67.75	45.5	21.75	17.125	4.625	7.875	0.125	2.5	0	0.5	0.09742441	0.11997406	0.026038002	0.052099533	0.74118751	0.69625354	0.65735382	0.69731128	0.73542285	0.99574584	0.96832788	1.2582181	1.2738143	1.4440287	1.2781007	0.87712914	0.87271971	0.088403128	0.5578447	0.41167235	0.26508075	0.82210129	0.66608649	1.6333593	0.95081586	2.3517029	1.2040219	3.4187515	1.4012042	4.7999978	3.135484	5.8536463	5.3640709	6.1035085	0	6.0469999	1.3115474	1.2733648	330.14438	298.0293	433	379.5	831	765.625	522.125	449.875	246	206.625	67.75	65.5	21.75	23.125	4.625	8.375	0.125	2.5	0	0.5	577.875	596.75	165	245	27.875	65.625	0	20	0	6	0	0.5	0	0	194.194	151.16499	258	162	25	13	76	50
Caffeine	2-methylbenzamide	No	OP	O=C1N(C)C(=O)c2n(C)cnc2N1C	O=C(N)c1c(C)cccc1	3.5541387	3.3556333	-60616.941	-38641.793	-330648.41	-181376.33	9.2007999	-22.184971	-8.96031	-9.5841103	8.96031	9.5841103	-0.34132001	-0.076520003	26.75193	21.983137	372.06012	316.92264	372.06012	316.92264	1	1	1	1	0	0	0	0	3	1	5	6	24	19	0	1	3	2	14	10	4	7	42.81982	28.181297	1.7841592	1.4832262	8	8	0	0	0	10	9	0	4	1	2	1	0	0	0	2.247865	2.4522195	-2.4536171	-2.2949464	-0.27941167	-0.52643955	0.10598757	0.58827847	2.4786618	2.2725887	-2.6267395	-2.4642794	-0.17823356	-0.42567736	0.24075854	0.6819995	2.3914192	2.3768928	-2.1531734	-2.0001154	0.010782566	-0.3971394	0.29583871	0.72206765	2.7730138	2.5794847	20.10807	10.136863	0	1	0	0.1	5	6	25	19	2	1	15	10	2	2	0	1	0	0.1	18	12	0	0	10.455666	7.5604777	8.1827011	5.7949996	5.5773501	4.809401	6.0165076	5.5604777	6.536581	4.7152143	4.1079278	3.0701497	0.5	2.5773504	0.66666669	3.5605135	0	0	0	0	1.1018099	0.98571372	0.80527008	0.6982491	6	5	-19.307463	9.7442207	41.652439	2.2760367	-81.687416	-11.468521	-76.522942	-3.2829742	0.000436039	0.000135167	0	0	1.36E+12	2.68E+11	-2.7155745	-2.0331864	1.36E+12	2.68E+11	-15.601119	-11.72131	7.8322568	4.0835924	12.189993	6.7316403	7.730341	6.6674309	5.164475	8.1855469	-0.84105462	-0.81704086	-0.43118259	-0.34146017	-0.11418443	0.060865533	2.345499	2.103482	-1.0014238	-1.3703308	-0.29680276	-0.22331063	-0.037	0.1405925	2.3107893	2.1954825	-0.48707736	-0.4791854	-0.12930878	-0.18358403	0.007412363	0.16048983	2.616025	2.3959639	0.036673535	0.041193821	5.9740539	1.9822016	6.9794235	6.4323268	6.9794235	1.8845091	0.63815767	1.4805064	0.63823229	1.4805064	-1.938237	-1.6933185	0	0	5.0606093	4.2678919	5.1533413	4.040843	0.000187805	0	14	14	10.726212	14	1.0018578	1	0.000111973	0	10.515555	8.1000004	3.5387523	3.4082839	1.4545455	1.9911112	7.0346155	5.2554688	2.2854667	2.0894046	0.91422778	1.1643749	1.1483842	1.09808	6	2	0	2	0	0	-0.60399997	1.145	-0.68832999	-2.11092	3.9682689	3.5351949	-60812.363	-38732.316	-329817.06	-180127.56	-31.29137	-20.58934	-9.1410704	-9.59478	9.1410704	9.59478	-0.38602	-0.18227001	4.8692617	4.0626645	0	0.40492293	0.35455284	0.6030007	0.68002295	10	6	2	1	0	1	0	0	1.5985926	0.94060105	-1.5985926	-0.94060105	0.20835082	0.26552799	0.2050059	0.38895503	108.10454	15.004698	21.236927	17.061544	4.2653861	0	17.890114	17.238026	0	12.949531	12.949531	0	17.440542	0	0	33.211121	0	36.764713	0	0	0	19.249496	0	13.566921	13.566921	0	6.6511192	0.70561028	0.78243309	0.15284531	0.59163827	0.15284531	0.13262282	0.29438972	0.21756692	0.84715468	0.40836176	0.1415444	0.084944107	151.49696	119.2801	32.816418	90.193871	32.816418	20.21804	63.20649	33.167572	181.88704	62.253799	30.390074	12.949531	0.33333334	0.40000001	0.5	0.66666669	3.9123623	3.375421	-53926.449	-35571.645	-319119.19	-176212.33	-47.614262	-22.473249	-8.9703598	-9.6924801	8.9703598	9.6924801	-0.53068	-0.080159999	1209.5897	640.38373	487.85779	223.19135	726.50513	428.07513	1204.8164	629.50098	622.51453	270.05072	582.22906	357.47525	4.8460689	12.857742	214.70346	152.44768	214.70346	152.44768	4	3	0	0	2.4957504	2.1766391	2	1	0.42857143	0.1	0.42109999	1.09392	3.1243138	32.897186	31.897676	5.2587838	0	0	0	0	26.618963	30.233366	65.794373	0	0	0	16.78553	70.572739	0	0	59.087322	33.326015	4.9381499	3.9696901	47.724434	23.862217	21.808937	0	3.1243138	0	2.7567475	6.37115	2.3279202	32.897186	16.78553	70.572739	10.088739	5.2587838	98.691559	33.326015	2.3193624	1.934359	1.9344759	1.6966461	0.44416571	0.39260253	58.439999	43.09	0.61744827	0.72192812	4.9068904	4.321928	2.2940331	2.1508632	7.362936	6.3392239	214.70346	152.44768	241.15387	193.57848	176.25	137.125	204.73689	161.5265	32.816418	13.566921	0	17.742489	108.39793	97.059509	66.371155	12.949531	32.816418	31.30941	1.8182803	5.5076456	0.23681289	0.24896024	2.8686626	2.9334712	2.4035611	2.1369221	1.5731322	1.086759	0.55920309	0.48707041	0.21493635	0.22500554	0.047772031	0.093774132	0.000505434	0.036886763	0	0.007750335	487	443.75	294.125	248.5	223.25	188.625	177.625	166.875	138.125	143.125	114	116.875	78.375	61.25	58.625	27.125	0.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.70710677	0.5	0.5	0.70710677	0.5	-2.6971712	-2.1767681	-2.6862466	-2.1647606	-2.6308494	-2.1616585	-5.0812378	-6.4895892	-4.9571161	-6.4377151	-4.9015346	-6.4141817	1.1927823	1.1453627	253.125	130.75	357.125	146.5	218.125	86.625	67.75	33.875	21.75	14.375	4.625	6.375	0.125	2.75	0	0.5	0.09742441	0.11398277	0.026038002	0.046441946	0.74118751	1.0956171	0.65735382	0.9639799	0.73542285	1.0772038	0.96832788	1.3586004	1.2738143	1.5964013	1.2781007	1.5651569	0.87271971	0.63523316	0.5578447	0.51671469	0.26508075	0.77928686	0.66608649	2.1253989	0.95081586	3.1520483	1.2040219	3.8580523	1.4012042	4.4489665	3.135484	5.0633683	5.3640709	5.224546	0	5.0328765	1.3115474	1.2822367	330.14438	279.39459	433	358.25	831	679.625	522.125	359.25	246	157.5	67.75	56	21.75	21.5	4.625	7.75	0.125	2.75	0	0.5	577.875	548.875	165	212.75	27.875	70.875	0	22.125	0	7.125	0	1.375	0	0	194.194	135.166	258	114	25	12	76	46
Caffeine	3-methylbenzamide	No	OP	O=C1N(C)C(=O)c2n(C)cnc2N1C	O=C(N)c1cc(C)ccc1	3.5541387	3.3975573	-60616.941	-38642.844	-330648.41	-178162.97	9.2007999	-23.237789	-8.96031	-9.6496096	8.96031	9.6496096	-0.34132001	-0.17439	26.75193	21.983137	372.06012	320.50458	372.06012	320.50458	1	1	1	1	0	0	0	0	3	1	5	6	24	19	0	1	3	2	14	10	4	7	42.81982	28.181297	1.7841592	1.4832262	8	8	0	0	0	10	9	0	4	1	2	1	0	0	0	2.247865	2.3725212	-2.4536171	-2.2890062	-0.27941167	-0.57894164	0.10598757	0.6277042	2.4786618	2.2538128	-2.6267395	-2.459646	-0.17823356	-0.47437739	0.24075854	0.69100052	2.3914192	2.3759024	-2.1531734	-1.992982	0.010782566	-0.43203786	0.29583871	0.77357233	2.7730138	2.564034	20.10807	10.136863	0	1	0	0.1	5	6	25	19	2	1	15	10	2	2	0	1	0	0.1	18	12	0	0	10.455666	7.5604777	8.1827011	5.7949996	5.5773501	4.809401	6.0165076	5.5604777	6.536581	4.6983771	4.1079278	3.0641665	0.5	2.5713673	0.66666669	3.5436769	0	0	0	0	1.1018099	0.96289223	0.80527008	0.6982491	6	5	-19.307463	1.9848717	41.652439	2.1835983	-81.687416	-15.04337	-76.522942	-9.5909004	0.000436039	6.37E-15	0	0	1.36E+12	6.33E+11	-2.7155745	-3.3202224	1.36E+12	6.33E+11	-15.601119	-12.476346	7.8322568	3.9855051	12.189993	5.2123423	7.730341	5.4066691	5.164475	5.4524698	-0.84105462	-0.81707257	-0.43118259	-0.36714935	-0.11418443	0.069303557	2.345499	2.090143	-1.0014238	-1.3703432	-0.29680276	-0.24521233	-0.037	0.1510638	2.3107893	2.1883729	-0.48707736	-0.47907156	-0.12930878	-0.20004645	0.007412363	0.17579947	2.616025	2.3837216	0.036673535	0.015019448	5.9740539	1.9816669	6.9794235	6.4235063	6.9794235	1.8736858	0.63815767	1.4830941	0.63823229	1.4830941	-1.938237	-1.6928421	0	0	5.0606093	4.2678924	5.1533413	4.040843	0.000187805	0	14	14	10.726212	14	1.0018578	1	0.000111973	0	10.515555	8.1000004	3.5387523	3.4082839	1.4545455	2.2857144	7.0346155	5.2554688	2.2854667	2.0894046	0.91422778	1.336655	1.1483842	1.09808	6	2	0	2	0	0	-0.60399997	1.184	-0.68832999	-2.11092	3.9682689	3.4425669	-60812.363	-38729.516	-329817.06	-177262.45	-31.29137	-17.79425	-9.1410704	-9.6228704	9.1410704	9.6228704	-0.38602	-0.39816001	4.8692617	4.0589261	0	0.40492293	0.26342458	0.6030007	0.74091768	10	6	2	1	0	1	0	0	1.5985926	0.93862975	-1.5985926	-0.93862975	0.20835082	0.26582408	0.2050059	0.38977951	108.10454	15.004698	21.236927	17.061544	4.2653861	0	17.890114	17.238026	0	12.949531	12.949531	0	17.440542	0	0	45.466026	0	24.509808	0	0	0	19.249496	0	13.566921	13.566921	0	6.6511192	0.70561028	0.78243309	0.15284531	0.59163827	0.15284531	0.13262282	0.29438972	0.21756692	0.84715468	0.40836176	0.1415444	0.084944107	151.49696	119.2801	32.816418	90.193871	32.816418	20.21804	63.20649	33.167572	181.88704	62.253799	30.390074	12.949531	0.33333334	0.40000001	0.5	0.66666669	3.9123623	3.3851993	-53926.449	-35572.828	-319119.19	-173424.64	-47.614262	-23.6556	-8.9703598	-9.6903696	8.9703598	9.6903696	-0.53068	-0.31608999	1209.5897	729.42969	487.85779	191.73344	726.50513	539.27649	1204.8164	727.84949	622.51453	213.15866	582.22906	514.69073	4.8460689	1.5803201	214.70346	152.44768	214.70346	152.44768	4	3	0	0	2.4957504	2.3230469	2	1	0.42857143	0.1	0.42109999	1.09392	3.1243138	32.897186	31.897676	5.2587838	0	0	0	0	26.618963	30.233366	65.794373	0	0	0	16.78553	70.572739	0	0	59.087322	33.326015	4.9381499	3.9696901	47.724434	23.862217	21.808937	0	3.1243138	0	2.7567475	6.37115	2.3279202	32.897186	16.78553	70.572739	10.088739	5.2587838	98.691559	33.326015	2.3193624	2.343612	1.9344759	1.432463	0.44416571	0.28721869	58.439999	43.09	0.61744827	0.72192812	4.9068904	4.321928	2.2940331	2.2245147	7.362936	6.3255587	214.70346	152.44768	241.15387	193.57848	176.25	140.375	204.73689	162.81767	32.816418	13.566921	0	17.742489	108.39793	97.059509	66.371155	12.949531	32.816418	31.30941	1.8182803	5.8931985	0.23681289	0.22512236	2.8686626	2.9285431	2.4035611	2.0772357	1.5731322	1.1664014	0.55920309	0.48307699	0.21493635	0.22631633	0.047772031	0.091122448	0.000505434	0.037723511	0	0.002318737	487	439.625	294.125	255.25	223.25	194	177.625	170.875	138.125	147	114	104	78.375	58.375	58.625	31.875	0.5	6.5	0.5	0.5	0.70710677	6.5192022	0.5	0.5	0.5	0.5	0.70710677	1	-2.6971712	-2.0950401	-2.6862466	-2.0781298	-2.6308494	-2.0758641	-5.0812378	-6.4584117	-4.9571161	-6.4049492	-4.9015346	-5.9722304	1.1927823	1.1572834	253.125	135.125	357.125	145.375	218.125	101.75	67.75	38.5	21.75	16.25	4.625	7.25	0.125	3	0	0.25	0.09742441	0.11340206	0.026038002	0.045354791	0.74118751	1.1332322	0.65735382	1.0308877	0.73542285	1.256081	0.96832788	1.5414611	1.2738143	1.802081	1.2781007	1.5866282	0.87271971	0.74815756	0.5578447	0.46073383	0.26508075	0.91160041	0.66608649	2.3083344	0.95081586	3.3034763	1.2040219	4.1188235	1.4012042	4.6437812	3.135484	5.2100401	5.3640709	5.532908	0	5.4720721	1.3115474	1.2791324	330.14438	286.81549	433	366.875	831	691.75	522.125	368.375	246	167.5	67.75	57.375	21.75	22	4.625	7.75	0.125	3	0	0.25	577.875	556.625	165	223	27.875	65.75	0	18.875	0	5.75	0	0.5	0	0	194.194	135.166	258	117	25	11	76	46
Caffeine	4-methylbenzamide	No	OP	O=C1N(C)C(=O)c2n(C)cnc2N1C	O=C(N)c1ccc(C)cc1	3.5541387	3.805017	-60616.941	-38643.016	-330648.41	-177404.09	9.2007999	-23.245331	-8.96031	-9.65347	8.96031	9.65347	-0.34132001	-0.21768001	26.75193	21.983137	372.06012	321.11249	372.06012	321.11249	1	1	1	1	0	0	0	0	3	1	5	6	24	19	0	1	3	2	14	10	4	7	42.81982	28.181297	1.7841592	1.4832262	8	8	0	0	0	10	9	0	4	1	2	1	0	0	0	2.247865	2.3101141	-2.4536171	-2.2873402	-0.27941167	-0.64700824	0.10598757	0.69764048	2.4786618	2.2483799	-2.6267395	-2.4589057	-0.17823356	-0.53807992	0.24075854	0.69487619	2.3914192	2.3756328	-2.1531734	-1.9910978	0.010782566	-0.47558349	0.29583871	0.85431087	2.7730138	2.5595021	20.10807	10.136863	0	1	0	0.1	5	6	25	19	2	1	15	10	2	2	0	1	0	0.1	18	12	0	0	10.455666	7.5604777	8.1827011	5.7949996	5.5773501	4.809401	6.0165076	5.5604777	6.536581	4.6983771	4.1079278	3.0641665	0.5	2.5713673	0.66666669	3.5436769	0	0	0	0	1.1018099	0.96289223	0.80527008	0.6982491	6	6	-19.307463	1.7620943	41.652439	2.2089384	-81.687416	-15.279956	-76.522942	-9.8216419	0.000436039	4.26E-14	0	0	1.36E+12	3.92E+09	-2.7155745	-1.7270333	1.36E+12	3.92E+09	-15.601119	-12.511865	7.8322568	3.9617312	12.189993	5.1879759	7.730341	5.4130669	5.164475	5.4583135	-0.84105462	-0.8170014	-0.43118259	-0.38691753	-0.11418443	0.080421023	2.345499	2.0835216	-1.0014238	-1.3703294	-0.29680276	-0.26386139	-0.037	0.16445385	2.3107893	2.1845284	-0.48707736	-0.47882202	-0.12930878	-0.21605732	0.007412363	0.19305076	2.616025	2.3775785	0.036673535	0.013499177	5.9740539	1.9816463	6.9794235	6.4246197	6.9794235	1.8747274	0.63815767	1.4827996	0.63823229	1.4827996	-1.938237	-1.6924021	0	0	5.0606093	4.2678924	5.1533413	4.040843	0.000187805	0	14	14	10.726212	14	1.0018578	1	0.000111973	0	10.515555	8.1000004	3.5387523	3.4082839	1.4545455	2.2857144	7.0346155	5.2554688	2.2854667	2.0894046	0.91422778	1.336655	1.1483842	1.09808	6	2	0	2	0	0	-0.60399997	1.147	-0.68832999	-2.11092	3.9682689	3.4966872	-60812.363	-38729.77	-329817.06	-176482.55	-31.29137	-18.04668	-9.1410704	-9.6500702	9.1410704	9.6500702	-0.38602	-0.46908	4.8692617	4.0589261	0	0.40492293	0.17617375	0.6030007	0.82792163	10	6	2	1	0	1	0	0	1.5985926	0.93841612	-1.5985926	-0.93841612	0.20835082	0.26587591	0.2050059	0.38986835	108.10454	15.004698	21.236927	17.061544	4.2653861	0	17.890114	17.238026	0	12.949531	12.949531	0	17.440542	0	0	43.257484	0	26.718348	0	0	0	19.249496	0	13.566921	13.566921	0	6.6511192	0.70561028	0.78243309	0.15284531	0.59163827	0.15284531	0.13262282	0.29438972	0.21756692	0.84715468	0.40836176	0.1415444	0.084944107	151.49696	119.2801	32.816418	90.193871	32.816418	20.21804	63.20649	33.167572	181.88704	62.253799	30.390074	12.949531	0.33333334	0.5	0.5	1	3.9123623	3.7616386	-53926.449	-35572.949	-319119.19	-172734.45	-47.614262	-23.77895	-8.9703598	-9.6449203	8.9703598	9.6449203	-0.53068	-0.34959999	1209.5897	773.29382	487.85779	135.95567	726.50513	638.9184	1204.8164	771.71356	622.51453	253.41277	582.22906	518.30072	4.8460689	1.5803201	214.70346	152.44768	214.70346	152.44768	4	3	0	0	2.4957504	2.3918753	2	1	0.42857143	0.1	0.42109999	1.09392	3.1243138	32.897186	31.897676	5.2587838	0	0	0	0	26.618963	30.233366	65.794373	0	0	0	16.78553	70.572739	0	0	59.087322	33.326015	4.9381499	3.9696901	47.724434	23.862217	21.808937	0	3.1243138	0	2.7567475	6.37115	2.3279202	32.897186	16.78553	70.572739	10.088739	5.2587838	98.691559	33.326015	2.3193624	2.4720409	1.9344759	1.3010706	0.44416571	0.28721645	58.439999	43.09	0.61744827	0.72192812	4.9068904	4.321928	2.2940331	2.3442218	7.362936	6.3056221	214.70346	152.44768	241.15387	193.57848	176.25	140.375	204.73689	162.1768	32.816418	13.566921	0	17.742489	108.39793	97.059509	66.371155	12.949531	32.816418	31.30941	1.8182803	6.2479401	0.23681289	0.23329835	2.8686626	2.9396281	2.4035611	2.1289504	1.5731322	1.164983	0.55920309	0.48218927	0.21493635	0.22758242	0.047772031	0.094376348	0.000505434	0.038869463	0	0.003747573	487	446.5	294.125	259.75	223.25	195.75	177.625	173.25	138.125	152.875	114	114.625	78.375	67.75	58.625	36	0.5	2.0615528	0.5	0.5	0.70710677	1.5811388	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.6971712	-2.0697124	-2.6862466	-2.0691376	-2.6308494	-2.0578001	-5.0812378	-6.3207417	-4.9571161	-6.2385993	-4.9015346	-5.9944386	1.1927823	1.162964	253.125	143.25	357.125	150.625	218.125	99.875	67.75	36.75	21.75	16.125	4.625	8	0.125	3.25	0	0.25	0.09742441	0.11302682	0.026038002	0.05050505	0.74118751	1.1418591	0.65735382	1.1099908	0.73542285	1.4421363	0.96832788	1.7202605	1.2738143	1.9524918	1.2781007	1.4032946	0.87271971	0.52573556	0.5578447	0.54823792	0.26508075	0.93121225	0.66608649	2.3865438	0.95081586	3.502857	1.2040219	4.3332839	1.4012042	4.8114443	3.135484	5.4735327	5.3640709	5.5899043	0	5.3257923	1.3115474	1.26926	330.14438	286.58432	433	363.75	831	701.375	522.125	377.625	246	166.125	67.75	56.375	21.75	22.125	4.625	8.75	0.125	3.25	0	0.25	577.875	558.125	165	227	27.875	66.25	0	19.625	0	6	0	0.75	0	0	194.194	135.166	258	120	25	11	76	46
Capryllic acid	2-nitrobenzoic acid	No	OP	O=C(O)CCCCCCC	O=[N+]([O-])c1c(C(=O)O)cccc1	1.8547434	6.3540125	-43535.641	-56506.293	-206281.64	-253935.31	-143.3098	-56.293678	-11.24267	-10.89665	11.24267	10.89665	1.02966	-1.31308	26.352688	19.961966	389.36496	315.18402	389.36496	315.18402	1	1	0	1	0	0	1	0	2	2	0	6	26	17	2	2	4	4	10	12	7	7	32.211433	30.225744	1.2389013	1.7779849	8	7	0	0	0	16	5	0	0	1	2	4	0	0	0	2.7821934	2.5854459	-2.6748424	-2.1301708	-0.33624497	-0.58933073	0.31047317	0.65857124	2.6223962	2.2703171	-2.5192654	-2.1223109	-0.27668977	-0.50704771	0.30315164	0.7210108	2.7806473	2.3255181	-2.4272974	-1.8805166	-0.16735956	-0.43030608	0.42282993	0.7895571	2.8692265	2.5042048	18.449312	7.6800351	6	2	0.66666669	0.16666667	0	6	25	17	1	2	9	12	8	1	6	2	0.66666669	0.16666667	24	9	0	0	7.8199911	9.1378279	6.5981026	5.9285731	5.7426405	3.809401	5.8199911	4.5604777	4.7700558	5.6258979	3.9883912	3.0938363	3.5606601	2.0773504	3.615355	2.9831634	0	0	0	0	0.88883817	1.2310865	0.65841961	0.89415747	8	5	-4.9760909	20.702192	7.2025838	7.2294078	-21.738903	-14.847375	-19.700735	-1.4736782	1.24E-14	0.000189208	7.63E-06	0	2.51E+10	1.69E+12	-1.4115689	-4.4527168	2.51E+10	1.69E+12	-6.776505	-14.593345	0.88616526	3.2006845	9.6475105	18.743385	6.6358953	11.745589	2.0381682	13.373696	-0.80122006	-0.72897232	-0.3277933	-0.46389544	0.017137067	0.12072768	2.3294387	2.0788631	-0.87253428	-0.85474324	-0.20670028	-0.31031492	0.012818459	0.18724751	2.45678	2.1476982	-0.53177094	-0.49113667	-0.17272645	-0.21994182	0.11750613	0.23353656	2.5407503	2.3203974	0.038391538	0.030673778	2.2712932	5.0317793	4.8531961	5.4978933	2.0458338	2.5286608	2.4496663	1.2734691	2.5292358	1.5423065	-2.13416	-2.0915129	0	0	0.95450443	5.4038501	4.1234407	4.1094437	-0.99028146	-0.99922603	4.9918432	3.8890491	14	14	1.0562282	1.0063382	2.7624595	4.2709265	10	10.083333	7.1111112	4.296875	9.1428576	2.4930749	9.0641108	6.7430162	6.368185	2.7548637	8.1070004	1.5457405	5.7721939	1.5480075	2	5	1	1	0	0	2.6059999	1.516	-2.3716099	-2.14451	1.6460395	5.8332024	-43733.102	-56673.402	-204047.81	-252318.98	-129.21426	-48.662449	-11.47835	-10.63893	11.47835	10.63893	0.89910001	-1.2446899	4.2099466	3.9593544	1	0.048308071	0.50363976	0.96906394	0.56691289	0	6	0	1	6	2	0	0	0.92064822	1.2613411	-0.92064822	-1.2613411	0.2819618	0.23611037	0.35981977	0.25950474	72.682106	12.254904	0	21.089579	0	2.2085397	0	0	10.324173	10.324173	14.708499	21.408051	0	0	8.701313	12.254904	53.552929	24.509808	0	0	0	0	0	13.566921	47.497971	7.7675405	7.7675405	0.74425679	0.4539279	0.46104303	0.57766032	0.11767265	0.34689355	0.25574321	0.54607213	0.538957	0.42233968	0.13807055	0.19917855	134.93634	72.317734	83.588707	92.03022	21.334461	55.265511	46.367134	86.997734	97.714775	67.285248	25.032671	31.732224	0.5	0.40000001	1	0.66666669	1.7841542	6.0714993	-41141.918	-51663.715	-202852.2	-246172.5	-133.39392	-68.8899	-11.35174	-10.9046	11.35174	10.9046	0.95958	-1.28169	1710.5793	852.42932	81.923203	414.6886	1643.3862	466.78662	1695.8492	823.38336	1313.8707	384.44003	294.27228	436.20477	102.43633	31.784515	181.30348	159.31546	181.30348	159.31546	4	3	0	1	3.4440377	2.2584734	0	1	0	0	2.4315	1.293	0	0	7.7454643	14.83108	23.862217	0	25.385227	76.320236	0	27.047791	0	0	0	0	0	70.572739	113.21043	0	33.326015	2.7567475	4.1011801	4.0055699	23.862217	30.947832	0	0	25.385227	76.320236	0	3.185575	0	2.7567475	113.21043	70.572739	7.7454643	7.7454643	33.326015	0	3.3014438	1.9347379	0.89190507	1.6330873	0.64687699	0.33884865	37.299999	83.120003	0.68007702	0.65002245	4.1699252	4.5849624	2.8566434	2.2819316	6.2384267	6.8899331	181.30348	159.31546	219.03053	186.90221	162.25	135.75	203.33252	162.56578	0	0	0	0	124.25941	76.170105	14.708499	48.639549	27.133842	27.133842	6.9871283	4.733634	0.19570442	0.14361867	2.8077829	2.9683447	1.880867	2.4274874	0.79850078	1.6398383	0.4044978	0.84196991	0.19088958	0.32915705	0.057455249	0.073528334	0.007605408	0.003252617	0	0	475.75	418.5	274.5	226.25	226.375	163.375	216.875	132.375	193.375	111.625	136.5	85.75	62.75	47.625	10.875	24.125	0.5	7.0887237	0.70710677	6.8738637	0.5	0.70710677	0.86602539	0.5	1.2247449	0.70710677	0.5	0.5	-1.8559061	-2.2728889	-1.8369386	-2.2499936	-1.81178	-2.2314031	-5.4741316	-5.4909844	-5.405292	-5.2129159	-5.2808924	-4.9392242	1.2388567	1.1661441	217.75	191.625	239.5	283	134.625	231.875	50.375	91.5	20	28.25	5.375	7	0.75	0.25	0	0	0.092766427	0.17750573	0.024783861	0.052880075	1.4766946	1.4815019	1.652871	1.5059248	2.085839	1.6592076	2.3226569	2.1005094	2.5004926	2.3891401	1.5425847	2.4459577	0.78688467	1.637305	0.99161464	0.90588033	0.90307957	0.45692596	3.0274031	1.4336166	4.3164988	2.0111544	4.6579075	2.5311062	4.9049001	3.0805688	5.3380637	4.1225567	6.6519485	4.9418616	0	0	1.2645897	1.2744392	343.88626	291.3046	434.875	371.25	727.875	769.375	349.625	482.625	148.375	260	54.375	95.375	21	29	5.375	7	0.75	0.25	0	0	510.125	577.75	110.125	199.625	13.75	28.125	4	3.875	1	0.75	0	0	0	0	144.21399	167.12	158	188	7	16	36	56
Capryllic acid	3-nitrobenzoic acid	No	OP	O=C(O)CCCCCCC	O=[N+]([O-])c1cc(C(=O)O)ccc1	1.8547434	3.3179007	-43535.641	-56512.535	-206281.64	-246337.03	-143.3098	-62.5326	-11.24267	-10.97054	11.24267	10.97054	1.02966	-1.46244	26.352688	19.961966	389.36496	319.88965	389.36496	319.88965	1	1	0	1	0	0	1	0	2	2	0	6	26	17	2	2	4	4	10	12	7	7	32.211433	30.225744	1.2389013	1.7779849	8	7	0	0	0	16	5	0	0	1	2	4	0	0	0	2.7821934	2.4419808	-2.6748424	-2.1325345	-0.33624497	-0.60297489	0.31047317	0.66774911	2.6223962	2.246711	-2.5192654	-2.1157587	-0.27668977	-0.52026588	0.30315164	0.73094034	2.7806473	2.3240469	-2.4272974	-1.8773893	-0.16735956	-0.44095275	0.42282993	0.80073094	2.8692265	2.4975996	18.449312	7.6800351	6	2	0.66666669	0.16666667	0	6	25	17	1	2	9	12	8	1	6	2	0.66666669	0.16666667	24	9	0	0	7.8199911	9.1378279	6.5981026	5.9285731	5.7426405	3.809401	5.8199911	4.5604777	4.7700558	5.6090608	3.9883912	3.0878534	3.5606601	2.0713673	3.615355	2.9663265	0	0	0	0	0.88883817	1.2276951	0.65841961	0.89415747	8	6	-4.9760909	30.820707	7.2025838	7.124001	-21.738903	2.9053838	-19.700735	12.996028	1.24E-14	-1.11E-14	7.63E-06	0	2.51E+10	5.45E+11	-1.4115689	-3.4078498	2.51E+10	5.45E+11	-6.776505	-12.262068	0.88616526	3.0656977	9.6475105	13.737476	6.6358953	7.6349802	2.0381682	10.090644	-0.80122006	-0.71262687	-0.3277933	-0.46935239	0.017137067	0.14153688	2.3294387	2.0649443	-0.87253428	-0.85437024	-0.20670028	-0.35036027	0.012818459	0.19577299	2.45678	2.1428103	-0.53177094	-0.49121353	-0.17272645	-0.22698547	0.11750613	0.23925696	2.5407503	2.3130014	0.038391538	0	2.2712932	5.1219287	4.8531961	5.8744531	2.0458338	2.9842839	2.4496663	1.1375784	2.5292358	1.4041466	-2.13416	-2.000941	0	0	0.95450443	5.3978744	4.1234407	4.1086416	-0.99028146	-0.99786597	4.9918432	4.3301258	14	14	1.0562282	1.0153724	2.7624595	3.6662633	10	10.083333	7.1111112	4.296875	9.1428576	2.7777777	9.0641108	6.7430162	6.368185	2.7548637	8.1070004	1.7222602	5.7721939	1.5480075	2	5	1	1	0	0	2.6059999	1.5549999	-2.3716099	-2.14451	1.6460395	4.4463406	-43733.102	-56674.18	-204047.81	-244828.23	-129.21426	-49.441441	-11.47835	-10.68432	11.47835	10.68432	0.89910001	-1.50894	4.2099466	3.955616	1	0.048308071	0.24543263	0.96906394	0.75456738	0	6	0	1	6	2	0	0	0.92064822	1.2066463	-0.92064822	-1.2066463	0.2819618	0.2415372	0.35981977	0.27140298	72.682106	24.509808	0	23.298119	0	0	0	0	10.324173	10.324173	14.708499	21.408051	0	0	8.701313	12.254904	53.552929	12.254904	0	0	0	0	0	13.566921	47.497971	7.7675405	7.7675405	0.74425679	0.4539279	0.46104303	0.50073808	0.11767265	0.34689355	0.25574321	0.54607213	0.538957	0.49926195	0.13807055	0.19917855	134.93634	72.317734	83.588707	79.775314	21.334461	55.265511	46.367134	86.997734	97.714775	79.540146	25.032671	31.732224	0.5	0.5	1	1	1.7841542	3.3706806	-41141.918	-51668.234	-202852.2	-239102.72	-133.39392	-73.060822	-11.35174	-10.94373	11.35174	10.94373	0.95958	-1.4852	1710.5793	1093.5754	81.923203	268.39908	1643.3862	825.17633	1695.8492	1093.5754	1313.8707	271.76022	294.27228	821.81525	102.43633	0	181.30348	159.31546	181.30348	159.31546	4	3	0	1	3.4440377	2.5580566	0	1	0	0.75	2.4315	1.293	0	0	7.7454643	14.83108	23.862217	0	25.385227	76.320236	0	27.047791	0	0	0	0	0	70.572739	113.21043	0	33.326015	2.7567475	4.1011801	4.0055699	23.862217	30.947832	0	0	25.385227	76.320236	0	3.185575	0	2.7567475	113.21043	70.572739	7.7454643	7.7454643	33.326015	0	3.3014438	2.1152375	0.89190507	1.5793339	0.64687699	0	37.299999	83.120003	0.68007702	0.65002245	4.1699252	4.5849624	2.8566434	2.4735358	6.2384267	6.8644905	181.30348	159.31546	219.03053	186.90221	162.25	136.125	203.33252	163.06297	0	0	0	0	124.25941	76.170105	14.708499	48.639549	27.133842	27.133842	6.9871283	3.2753377	0.19570442	0.15226351	2.8077829	3.0238528	1.880867	2.639766	0.79850078	1.9439275	0.4044978	0.7341072	0.19088958	0.31604984	0.057455249	0.10906146	0.007605408	0.020932784	0	0	475.75	460.25	274.5	262.625	226.375	185	216.875	146.25	193.375	118.5	136.5	93.625	62.75	66.875	10.875	44.75	0.5	0.5	0.70710677	0.70710677	0.5	0.5	0.86602539	0.5	1.2247449	1	0.5	0.5	-1.8559061	-2.3460646	-1.8369386	-2.3408315	-1.81178	-2.3273988	-5.4741316	-5.8162389	-5.405292	-5.7057824	-5.2808924	-5.6180167	1.2388567	1.1805353	217.75	219	239.5	314.375	134.625	246.375	50.375	82.875	20	28.75	5.375	10	0.75	1.875	0	0	0.092766427	0.15945946	0.024783861	0.068376072	1.4766946	0.70992792	1.652871	0.65453178	2.085839	0.68254882	2.3226569	0.78135705	2.5004926	0.88077247	1.5425847	0.78107303	0.78688467	0.51429343	0.99161464	0.61047041	0.90307957	0.27809304	3.0274031	0.56661576	4.3164988	0.93701535	4.6579075	1.9095407	4.9049001	2.6019382	5.3380637	3.4157531	6.6519485	3.7768512	0	0	1.2645897	1.2615823	343.88626	296.15588	434.875	373.625	727.875	822.75	349.625	529.125	148.375	276.5	54.375	86.75	21	29.5	5.375	10	0.75	1.875	0	0	510.125	603.75	110.125	214.75	13.75	30.125	4	3.875	1	0.75	0	0	0	0	144.21399	167.12	158	197	7	15	36	56
Capryllic acid	4-nitrobenzoic acid	No	OP	O=C(O)CCCCCCC	O=[N+]([O-])c1ccc(C(=O)O)cc1	1.8547434	3.4239056	-43535.641	-56511.996	-206281.64	-244269.45	-143.3098	-61.994289	-11.24267	-10.89753	11.24267	10.89753	1.02966	-1.73095	26.352688	19.961966	389.36496	321.18588	389.36496	321.18588	1	1	0	1	0	0	1	0	2	2	0	6	26	17	2	2	4	4	10	12	7	7	32.211433	30.225744	1.2389013	1.7779849	8	7	0	0	0	16	5	0	0	1	2	4	0	0	0	2.7821934	2.3313606	-2.6748424	-2.1332881	-0.33624497	-0.61680239	0.31047317	0.68517178	2.6223962	2.2399044	-2.5192654	-2.1139612	-0.27668977	-0.52472401	0.30315164	0.75765908	2.7806473	2.3236077	-2.4272974	-1.8764277	-0.16735956	-0.4641057	0.42282993	0.82216877	2.8692265	2.4956498	18.449312	7.6800351	6	2	0.66666669	0.16666667	0	6	25	17	1	2	9	12	8	1	6	2	0.66666669	0.16666667	24	9	0	0	7.8199911	9.1378279	6.5981026	5.9285731	5.7426405	3.809401	5.8199911	4.5604777	4.7700558	5.6090608	3.9883912	3.0878534	3.5606601	2.0713673	3.615355	2.9663265	0	0	0	0	0.88883817	1.2154181	0.65841961	0.89415747	8	7	-4.9760909	36.625065	7.2025838	7.1043973	-21.738903	9.0390482	-19.700735	19.180468	1.24E-14	-2.77E-14	7.63E-06	0	2.51E+10	1.97E+12	-1.4115689	-4.0104113	2.51E+10	1.97E+12	-6.776505	-12.274323	0.88616526	3.1228781	9.6475105	13.744118	6.6358953	7.2173209	2.0381682	10.14142	-0.80122006	-0.69639415	-0.3277933	-0.46420157	0.017137067	0.13456658	2.3294387	2.0592437	-0.87253428	-0.85413015	-0.20670028	-0.32735738	0.012818459	0.19468829	2.45678	2.1402073	-0.53177094	-0.49112451	-0.17272645	-0.23003867	0.11750613	0.24034032	2.5407503	2.3093266	0.038391538	0	2.2712932	5.1395617	4.8531961	5.9470911	2.0458338	3.0759397	2.4496663	1.1095557	2.5292358	1.3800148	-2.13416	-1.9843236	0	0	0.95450443	5.401701	4.1234407	4.1091552	-0.99028146	-0.99738365	4.9918432	4.4188299	14	14	1.0562282	1.0183356	2.7624595	3.5447857	10	10.083333	7.1111112	4.296875	9.1428576	2.7777777	9.0641108	6.7430162	6.368185	2.7548637	8.1070004	1.7222602	5.7721939	1.5480075	2	5	1	1	0	0	2.6059999	1.518	-2.3716099	-2.14451	1.6460395	3.910464	-43733.102	-56675.496	-204047.81	-242876.14	-129.21426	-50.748821	-11.47835	-10.61972	11.47835	10.61972	0.89910001	-1.43768	4.2099466	3.955616	1	0.048308071	0.13843702	0.96906394	0.86156297	0	6	0	1	6	2	0	0	0.92064822	1.1885309	-0.92064822	-1.1885309	0.2819618	0.24504295	0.35981977	0.27554139	72.682106	26.718348	0	21.089579	0	0	0	0	10.324173	10.324173	14.708499	21.408051	0	0	8.701313	24.509808	53.552929	0	0	0	0	0	0	13.566921	47.497971	7.7675405	7.7675405	0.74425679	0.4539279	0.46104303	0.50073808	0.11767265	0.34689355	0.25574321	0.54607213	0.538957	0.49926195	0.13807055	0.19917855	134.93634	72.317734	83.588707	79.775314	21.334461	55.265511	46.367134	86.997734	97.714775	79.540146	25.032671	31.732224	0.5	0.42857143	1	0.75	1.7841542	3.7504435	-41141.918	-51667.707	-202852.2	-236947.09	-133.39392	-72.882149	-11.35174	-10.89008	11.35174	10.89008	0.95958	-1.69427	1710.5793	1226.1533	81.923203	169.74501	1643.3862	1056.4083	1695.8492	1226.1533	1313.8707	351.8157	294.27228	874.33759	102.43633	0	181.30348	159.31546	181.30348	159.31546	4	4	0	0	3.4440377	2.708683	0	1	0	0	2.4315	1.293	0	0	7.7454643	14.83108	23.862217	0	25.385227	76.320236	0	27.047791	0	0	0	0	0	70.572739	113.21043	0	33.326015	2.7567475	4.1011801	4.0055699	23.862217	30.947832	0	0	25.385227	76.320236	0	3.185575	0	2.7567475	113.21043	70.572739	7.7454643	7.7454643	33.326015	0	3.3014438	2.3501408	0.89190507	1.33769	0.64687699	0	37.299999	83.120003	0.68007702	0.65002245	4.1699252	4.5849624	2.8566434	2.6133058	6.2384267	6.8320513	181.30348	159.31546	219.03053	186.90221	162.25	137.5	203.33252	162.22215	0	0	0	0	124.25941	76.170105	14.708499	48.639549	27.133842	27.133842	6.9871283	2.8021433	0.19570442	0.17614825	2.8077829	3.0802639	1.880867	2.7987235	0.79850078	2.2440007	0.4044978	0.69288176	0.19088958	0.25789443	0.057455249	0.047577064	0.007605408	0.005552572	0	0	475.75	448.5	274.5	259.125	226.375	182.75	216.875	138	193.375	103.375	136.5	81.375	62.75	62.375	10.875	46.625	0.5	0.5	0.70710677	0.5	0.5	1	0.86602539	1	1.2247449	1.118034	0.5	0.5	-1.8559061	-2.3162749	-1.8369386	-2.3135495	-1.81178	-2.3052547	-5.4741316	-5.3163619	-5.405292	-5.2465367	-5.2808924	-5.1376472	1.2388567	1.1819232	217.75	232.875	239.5	346.875	134.625	270.875	50.375	72.125	20	22.5	5.375	3.375	0.75	0.625	0	0	0.092766427	0.12859097	0.024783861	0.025362318	1.4766946	0.52892375	1.652871	0.50073993	2.085839	0.42470616	2.3226569	0.30174422	2.5004926	0.28244919	1.5425847	0.24912761	0.78688467	0.41721895	0.99161464	0.64258498	0.90307957	0.1815457	3.0274031	0.15522556	4.3164988	0.24244481	4.6579075	1.3889649	4.9049001	2.397295	5.3380637	4.231811	6.6519485	6.3769078	0	0	1.2645897	1.2547381	343.88626	293.98566	434.875	368.875	727.875	843.625	349.625	569.875	148.375	295.5	54.375	76	21	23.5	5.375	3.5	0.75	0.625	0	0	510.125	610.75	110.125	223	13.75	24.625	4	3.875	1	1	0	0.125	0	0	144.21399	167.12	158	206	7	15	36	56
Capryllic acid	2-hydroxybenzoic acid	No	OP	O=C(O)CCCCCCC	O=C(O)c1c(O)cccc1	1.8547434	2.2092648	-43535.641	-44749.195	-206281.64	-188477.86	-143.3098	-113.93039	-11.24267	-9.4849396	11.24267	9.4849396	1.02966	-0.57546002	26.352688	18.726757	389.36496	297.78552	389.36496	297.78552	1	1	0	1	0	0	1	0	2	3	0	6	26	16	2	3	4	6	10	10	7	6	32.211433	24.083853	1.2389013	1.5052408	8	7	0	0	0	16	6	0	0	0	2	3	0	0	0	2.7821934	2.4522195	-2.6748424	-2.1709793	-0.33624497	-0.62934113	0.31047317	0.68945879	2.6223962	2.1936312	-2.5192654	-2.1012006	-0.27668977	-0.55085629	0.30315164	0.7430222	2.7806473	2.3323722	-2.4272974	-1.8643987	-0.16735956	-0.4516463	0.42282993	0.82462782	2.8692265	2.4917603	18.449312	7.517242	6	1	0.66666669	0.1	0	6	25	16	1	1	9	10	8	1	6	1	0.66666669	0.1	24	9	0	0	7.8199911	7.5604777	6.5981026	5.1120768	5.7426405	3.809401	5.8199911	4.5604777	4.7700558	4.7152143	3.9883912	2.728688	3.5606601	2.0773504	3.615355	2.9831634	0	0	0	0	0.88883817	1.1161374	0.65841961	0.80527097	8	5	-4.9760909	9.8512259	7.2025838	5.6355033	-21.738903	-14.146286	-19.700735	-8.6827421	1.24E-14	9.16E-07	7.63E-06	0	2.51E+10	2.94E+10	-1.4115689	-2.8619123	2.51E+10	2.94E+10	-6.776505	-11.879991	0.88616526	3.4456532	9.6475105	17.286829	6.6358953	9.4528112	2.0381682	5.4635439	-0.80122006	-0.75821775	-0.3277933	-0.48944166	0.017137067	0.15040919	2.3294387	1.9886007	-0.87253428	-0.85426527	-0.20670028	-0.35058248	0.012818459	0.1821873	2.45678	2.1185956	-0.53177094	-0.42783704	-0.17272645	-0.23844305	0.11750613	0.25775439	2.5407503	2.2727766	0.038391538	0.017509794	2.2712932	3.0430934	4.8531961	6.6146646	2.0458338	1.6588919	2.4496663	0.64015943	2.5292358	0.90837193	-2.13416	-1.2585945	0	0	0.95450443	4.4170513	4.1234407	3.6347482	-0.99028146	-1.0069259	4.9918432	4.9767804	14	14	1.0562282	1.1925596	2.7624595	2.792654	10	8.1000004	7.1111112	3.4082839	9.1428576	1.9911112	9.0641108	5.5951948	6.368185	2.2441437	8.1070004	1.2599444	5.7721939	1.2556422	2	3	1	2	0	0	2.6059999	1.273	-2.3716099	-0.99233001	1.6460395	1.5429585	-43733.102	-44891.316	-204047.81	-187387.88	-129.21426	-114.00329	-11.47835	-9.2571297	11.47835	9.2571297	0.89910001	-0.34658	4.2099466	3.5745182	0	0.048308071	0.34659702	0.96906394	0.69053531	0	6	0	1	6	1	0	0	0.92064822	1.1435173	-0.92064822	-1.1435173	0.2819618	0.25686762	0.35981977	0.31399009	72.682106	0	0	27.728603	0	0	0	0	10.324173	20.648346	14.708499	14.708499	0	0	8.701313	24.509808	53.552929	24.509808	0	0	0	0	0	13.566921	13.566921	7.7675405	15.535081	0.74425679	0.54351544	0.46104303	0.55324155	0.11767265	0.20609452	0.25574321	0.45648456	0.538957	0.44675845	0.13807055	0.25039005	134.93634	76.748222	83.588707	78.12162	21.334461	29.102001	46.367134	64.458847	97.714775	63.085449	25.032671	35.356846	0.5	0.40000001	1	0.66666669	1.7841542	2.0402913	-41141.918	-41581.129	-202852.2	-184630.39	-133.39392	-112.35474	-11.35174	-9.3831501	11.35174	9.3831501	0.95958	-0.57612002	1710.5793	630.51788	81.923203	214.55222	1643.3862	427.45859	1695.8492	619.02496	1313.8707	249.78767	294.27228	367.12866	102.43633	13.601581	181.30348	141.20706	181.30348	141.20706	4	3	0	0	3.4440377	2.1365707	0	1	0	0.69999999	2.4315	1.0904	0	25.385227	7.7454643	7.7454643	23.862217	0	25.385227	25.385227	0	27.047791	0	0	0	0	0	70.572739	113.21043	0	33.326015	5.2434282	4.1011801	3.5066099	23.862217	23.862217	0	25.385227	25.385227	25.385227	0	8.4290028	0	0	113.21043	70.572739	7.7454643	7.7454643	33.326015	0	3.3014438	1.9955703	0.89190507	1.4570894	0.64687699	0.264063	37.299999	57.529999	0.68007702	0.72192812	4.1699252	4.321928	2.8566434	2.1508632	6.2384267	6.3392239	181.30348	141.20706	219.03053	171.52238	162.25	123.75	203.33252	146.84282	0	0	0	0	124.25941	73.901039	14.708499	14.708499	27.133842	40.700764	6.9871283	4.1316624	0.19570442	0.12891091	2.8077829	3.0399685	1.880867	2.3863378	0.79850078	1.3811328	0.4044978	0.76460892	0.19088958	0.37496516	0.057455249	0.10444269	0.007605408	0.003713427	0	0	475.75	369.625	274.5	202.75	226.375	151.75	216.875	131.625	193.375	114	136.5	93.375	62.75	50.625	10.875	21	0.5	0.5	0.70710677	0.5	0.5	0.70710677	0.86602539	0.5	1.2247449	0.5	0.5	0.70710677	-1.8559061	-2.1349969	-1.8369386	-2.1030979	-1.81178	-2.0548558	-5.4741316	-5.5056005	-5.405292	-5.1245027	-5.2808924	-5.0873437	1.2388567	1.1524351	217.75	216.375	239.5	266	134.625	181.875	50.375	79.125	20	29	5.375	7.75	0.75	0.375	0	0	0.092766427	0.19686985	0.024783861	0.05887939	1.4766946	1.4700758	1.652871	1.4189216	2.085839	1.5765135	2.3226569	1.8721858	2.5004926	2.0826175	1.5425847	1.9935706	0.78688467	1.0258491	0.99161464	0.1923407	0.90307957	0.5624491	3.0274031	1.5517383	4.3164988	2.2290576	4.6579075	2.5174792	4.9049001	2.5570891	5.3380637	3.3663187	6.6519485	4.9499621	0	0	1.2645897	1.2391664	343.88626	265.80368	434.875	329.375	727.875	701.75	349.625	412.75	148.375	210.5	54.375	85.375	21	29.875	5.375	7.75	0.75	0.375	0	0	510.125	485.375	110.125	146.75	13.75	28.625	4	6.25	1	0.875	0	0	0	0	144.21399	138.12199	158	114	7	12	36	46
Capryllic acid	3-hydroxybenzoic acid	No	OP	O=C(O)CCCCCCC	O=C(O)c1cc(O)ccc1	1.8547434	2.8390241	-43535.641	-44746.445	-206281.64	-185038.89	-143.3098	-111.17833	-11.24267	-9.5076303	11.24267	9.5076303	1.02966	-0.58082002	26.352688	18.726757	389.36496	299.6662	389.36496	299.6662	1	1	0	1	0	0	1	0	2	3	0	6	26	16	2	3	4	6	10	10	7	6	32.211433	24.083853	1.2389013	1.5052408	8	7	0	0	0	16	6	0	0	0	2	3	0	0	0	2.7821934	2.3725212	-2.6748424	-2.1706212	-0.33624497	-0.63017851	0.31047317	0.6902262	2.6223962	2.1850998	-2.5192654	-2.1028779	-0.27668977	-0.55156702	0.30315164	0.75999343	2.7806473	2.3307672	-2.4272974	-1.8625317	-0.16735956	-0.46554083	0.42282993	0.82842892	2.8692265	2.4875474	18.449312	7.517242	6	1	0.66666669	0.1	0	6	25	16	1	1	9	10	8	1	6	1	0.66666669	0.1	24	9	0	0	7.8199911	7.5604777	6.5981026	5.1120768	5.7426405	3.809401	5.8199911	4.5604777	4.7700558	4.6983771	3.9883912	2.7227049	3.5606601	2.0713673	3.615355	2.9663265	0	0	0	0	0.88883817	1.0994786	0.65841961	0.80527097	8	5	-4.9760909	2.8016026	7.2025838	5.4474435	-21.738903	-19.48101	-19.700735	-14.115073	1.24E-14	5.48E-15	7.63E-06	0	2.51E+10	9.16E+09	-1.4115689	-3.4495621	2.51E+10	9.16E+09	-6.776505	-14.33236	0.88616526	3.3937416	9.6475105	11.861645	6.6358953	8.075491	2.0381682	5.3659377	-0.80122006	-0.76410663	-0.3277933	-0.49608746	0.017137067	0.1732516	2.3294387	1.9832846	-0.87253428	-0.85417759	-0.20670028	-0.40398043	0.012818459	0.19417298	2.45678	2.1149628	-0.53177094	-0.4296048	-0.17272645	-0.24104726	0.11750613	0.27034467	2.5407503	2.269201	0.038391538	0	2.2712932	3.1215293	4.8531961	6.6013584	2.0458338	1.8601425	2.4496663	0.6070686	2.5292358	0.87450016	-2.13416	-1.2297851	0	0	0.95450443	4.4001555	4.1234407	3.6324797	-0.99028146	-0.99912733	4.9918432	4.6395445	14	14	1.0562282	1.0527486	2.7624595	3.2449009	10	8.1000004	7.1111112	3.4082839	9.1428576	2.2857144	9.0641108	5.5951948	6.368185	2.2441437	8.1070004	1.4463648	5.7721939	1.2556422	2	3	1	2	0	0	2.6059999	1.312	-2.3716099	-0.99233001	1.6460395	2.723069	-43733.102	-44890.02	-204047.81	-184430.08	-129.21426	-112.70806	-11.47835	-9.2323599	11.47835	9.2323599	0.89910001	-0.60861999	4.2099466	3.5707798	0	0.048308071	0.26277322	0.96906394	0.73722678	0	6	0	1	6	1	0	0	0.92064822	1.1050156	-0.92064822	-1.1050156	0.2819618	0.26363117	0.35981977	0.32561678	72.682106	2.2085397	0	25.520063	0	0	0	0	10.324173	20.648346	14.708499	14.708499	0	0	8.701313	36.764713	53.552929	12.254904	0	0	0	0	0	13.566921	13.566921	7.7675405	15.535081	0.74425679	0.54351544	0.46104303	0.55324155	0.11767265	0.20609452	0.25574321	0.45648456	0.538957	0.44675845	0.13807055	0.25039005	134.93634	76.748222	83.588707	78.12162	21.334461	29.102001	46.367134	64.458847	97.714775	63.085449	25.032671	35.356846	0.5	0.40000001	1	0.66666669	1.7841542	2.7731206	-41141.918	-41579.406	-202852.2	-180683.84	-133.39392	-110.63077	-11.35174	-9.5241804	11.35174	9.5241804	0.95958	-0.59915	1710.5793	723.80609	81.923203	190.19685	1643.3862	533.60925	1695.8492	723.80609	1313.8707	208.28195	294.27228	515.52417	102.43633	0	181.30348	141.20706	181.30348	141.20706	4	3	0	0	3.4440377	2.2891786	0	1	0	0	2.4315	1.0904	0	25.385227	7.7454643	7.7454643	23.862217	0	25.385227	25.385227	0	27.047791	0	0	0	0	0	70.572739	113.21043	0	33.326015	5.2434282	4.1011801	3.5066099	23.862217	23.862217	0	25.385227	25.385227	25.385227	0	8.4290028	0	0	113.21043	70.572739	7.7454643	7.7454643	33.326015	0	3.3014438	2.1080084	0.89190507	1.4566977	0.64687699	0	37.299999	57.529999	0.68007702	0.72192812	4.1699252	4.321928	2.8566434	2.2245147	6.2384267	6.3255587	181.30348	141.20706	219.03053	171.52238	162.25	125.625	203.33252	149.19888	0	0	0	0	124.25941	73.901039	14.708499	14.708499	27.133842	40.700764	6.9871283	3.5663154	0.19570442	0.13785452	2.8077829	3.062412	1.880867	2.5383334	0.79850078	1.494061	0.4044978	0.70181119	0.19088958	0.34213299	0.057455249	0.10855518	0.007605408	0.005017896	0	0	475.75	377.75	274.5	215	226.375	155	216.875	130.5	193.375	110.5	136.5	90.875	62.75	56.125	10.875	29.125	0.5	0.5	0.70710677	6.5	0.5	6.5192022	0.86602539	0.5	1.2247449	0.5	0.5	0.70710677	-1.8559061	-2.0596762	-1.8369386	-2.0423212	-1.81178	-2.0259612	-5.4741316	-5.46488	-5.405292	-5.2530823	-5.2808924	-5.2429376	1.2388567	1.1661102	217.75	213	239.5	269.25	134.625	182.5	50.375	68.875	20	28	5.375	7.875	0.75	0.5	0	0	0.092766427	0.1967742	0.024783861	0.062260535	1.4766946	1.049677	1.652871	0.97983366	2.085839	1.0842074	2.3226569	1.2758275	2.5004926	1.4623747	1.5425847	1.4710184	0.78688467	0.8534463	0.99161464	0.56801653	0.90307957	0.44627661	3.0274031	1.108584	4.3164988	1.7599983	4.6579075	2.2664952	4.9049001	2.4883437	5.3380637	3.1609869	6.6519485	5.3158832	0	0	1.2645897	1.2267995	343.88626	269.90964	434.875	331.125	727.875	721.125	349.625	435.125	148.375	210.125	54.375	76.5	21	30.5	5.375	8.125	0.75	0.5	0	0	510.125	508.125	110.125	165.875	13.75	27.625	4	7.625	1	2.5	0	0.25	0	0	144.21399	138.12199	158	117	7	11	36	46
Capryllic acid	4-hydroxybenzoic acid	No	OP	O=C(O)CCCCCCC	O=C(O)c1ccc(O)cc1	1.8547434	1.9462641	-43535.641	-44748.18	-206281.64	-184306.38	-143.3098	-112.91412	-11.24267	-9.60781	11.24267	9.60781	1.02966	-0.48146999	26.352688	18.726757	389.36496	301.81879	389.36496	301.81879	1	1	0	1	0	0	1	0	2	3	0	6	26	16	2	3	4	6	10	10	7	6	32.211433	24.083853	1.2389013	1.5052408	8	7	0	0	0	16	6	0	0	0	2	3	0	0	0	2.7821934	2.3101141	-2.6748424	-2.1704814	-0.33624497	-0.64125836	0.31047317	0.70453465	2.6223962	2.1825616	-2.5192654	-2.103312	-0.27668977	-0.53807992	0.30315164	0.80591482	2.7806473	2.3302937	-2.4272974	-1.8619499	-0.16735956	-0.49986199	0.42282993	0.85431087	2.8692265	2.4863067	18.449312	7.517242	6	1	0.66666669	0.1	0	6	25	16	1	1	9	10	8	1	6	1	0.66666669	0.1	24	9	0	0	7.8199911	7.5604777	6.5981026	5.1120768	5.7426405	3.809401	5.8199911	4.5604777	4.7700558	4.6983771	3.9883912	2.7227049	3.5606601	2.0713673	3.615355	2.9663265	0	0	0	0	0.88883817	1.0983857	0.65841961	0.80527097	8	6	-4.9760909	6.2560349	7.2025838	5.5695858	-21.738903	-16.003515	-19.700735	-10.624135	1.24E-14	7.13E-14	7.63E-06	0	2.51E+10	1.45E+09	-1.4115689	-2.6427453	2.51E+10	1.45E+09	-6.776505	-14.307468	0.88616526	3.3848412	9.6475105	11.998507	6.6358953	7.9257431	2.0381682	5.3793807	-0.80122006	-0.76520085	-0.3277933	-0.49077448	0.017137067	0.15806064	2.3294387	1.9810377	-0.87253428	-0.85407144	-0.20670028	-0.3547875	0.012818459	0.16445385	2.45678	2.1131144	-0.53177094	-0.4296844	-0.17272645	-0.23703328	0.11750613	0.25962123	2.5407503	2.2674515	0.038391538	0	2.2712932	3.1222901	4.8531961	6.7117357	2.0458338	1.9519131	2.4496663	0.58162862	2.5292358	0.85147381	-2.13416	-1.2127537	0	0	0.95450443	4.4138756	4.1234407	3.6343219	-0.99028146	-0.99062496	4.9918432	5.2714386	14	14	1.0562282	1.1828648	2.7624595	2.3891377	10	8.1000004	7.1111112	3.4082839	9.1428576	2.2857144	9.0641108	5.5951948	6.368185	2.2441437	8.1070004	1.4463648	5.7721939	1.2556422	2	3	1	2	0	0	2.6059999	1.275	-2.3716099	-0.99233001	1.6460395	1.9109356	-43733.102	-44891.781	-204047.81	-183665.55	-129.21426	-114.46594	-11.47835	-9.3487902	11.47835	9.3487902	0.89910001	-0.53271002	4.2099466	3.5707798	0	0.048308071	0.17094104	0.96906394	0.82905895	0	6	0	1	6	1	0	0	0.92064822	1.1020565	-0.92064822	-1.1020565	0.2819618	0.26426756	0.35981977	0.32650965	72.682106	2.2085397	0	25.520063	0	0	0	0	10.324173	20.648346	14.708499	14.708499	0	0	8.701313	49.019615	53.552929	0	0	0	0	0	0	13.566921	13.566921	7.7675405	15.535081	0.74425679	0.54351544	0.46104303	0.55324155	0.11767265	0.20609452	0.25574321	0.45648456	0.538957	0.44675845	0.13807055	0.25039005	134.93634	76.748222	83.588707	78.12162	21.334461	29.102001	46.367134	64.458847	97.714775	63.085449	25.032671	35.356846	0.5	0.5	1	1	1.7841542	1.9509354	-41141.918	-41580.711	-202852.2	-179973.73	-133.39392	-111.9367	-11.35174	-9.5935497	11.35174	9.5935497	0.95958	-0.49816	1710.5793	772.58942	81.923203	132.06725	1643.3862	640.52216	1695.8492	772.58942	1313.8707	231.91406	294.27228	540.67535	102.43633	0	181.30348	141.20706	181.30348	141.20706	4	3	0	0	3.4440377	2.3650644	0	1	0	0.69999999	2.4315	1.0904	0	25.385227	7.7454643	7.7454643	23.862217	0	25.385227	25.385227	0	27.047791	0	0	0	0	0	70.572739	113.21043	0	33.326015	5.2434282	4.1011801	3.5066099	23.862217	23.862217	0	25.385227	25.385227	25.385227	0	8.4290028	0	0	113.21043	70.572739	7.7454643	7.7454643	33.326015	0	3.3014438	2.2261798	0.89190507	1.3198532	0.64687699	0	37.299999	57.529999	0.68007702	0.72192812	4.1699252	4.321928	2.8566434	2.3442218	6.2384267	6.3056221	181.30348	141.20706	219.03053	171.52238	162.25	125.75	203.33252	149.03252	0	0	0	0	124.25941	73.901039	14.708499	14.708499	27.133842	40.700764	6.9871283	2.4117165	0.19570442	0.15394704	2.8077829	3.1048694	1.880867	2.7387249	0.79850078	1.6164911	0.4044978	0.68607146	0.19088958	0.28325644	0.057455249	0.068641849	0.007605408	0.004217042	0	0	475.75	368.75	274.5	213.5	226.375	153.625	216.875	125.25	193.375	101.625	136.5	81.25	62.75	55.25	10.875	31	0.5	0.5	0.70710677	6.5	0.5	6.5192022	0.86602539	1.118034	1.2247449	1	0.5	0.5	-1.8559061	-2.0457997	-1.8369386	-2.0325243	-1.81178	-2.0230308	-5.4741316	-5.2618818	-5.405292	-5.1788659	-5.2808924	-5.0612154	1.2388567	1.1655921	217.75	221.625	239.5	297.75	134.625	186	50.375	62.625	20	23	5.375	5.125	0.75	0.5	0	0	0.092766427	0.15947925	0.024783861	0.041916169	1.4766946	0.52295333	1.652871	0.56555277	2.085839	0.60903949	2.3226569	0.61203992	2.5004926	0.68574673	1.5425847	0.67236489	0.78688467	0.55517715	0.99161464	0.67586619	0.90307957	0.17141619	3.0274031	0.43332669	4.3164988	0.93094522	4.6579075	1.3895357	4.9049001	1.8079216	5.3380637	2.7622209	6.6519485	5.6503105	0	0	1.2645897	1.2242482	343.88626	268.43005	434.875	328.625	727.875	732.625	349.625	462.625	148.375	214.125	54.375	70	21	24.5	5.375	5.25	0.75	0.5	0	0	510.125	511	110.125	164.875	13.75	28.125	4	7.375	1	1.5	0	0.125	0	0	144.21399	138.12199	158	120	7	11	36	46
Capryllic acid	2-fluorobenzoic acid	No	OP	O=C(O)CCCCCCC	Fc1c(C(=O)O)cccc1	1.8547434	3.5717735	-43535.641	-48221.813	-206281.64	-191094.77	-143.3098	-109.65884	-11.24267	-9.9384804	11.24267	9.9384804	1.02966	-0.72428	26.352688	17.814964	389.36496	292.99442	389.36496	292.99442	1	1	0	1	0	0	1	0	2	2	0	6	26	15	2	2	4	4	10	10	7	7	32.211433	25.342234	1.2389013	1.6894822	8	7	0	0	1	16	5	0	0	0	2	2	0	0	0	2.7821934	2.4522195	-2.6748424	-2.1363075	-0.33624497	-0.64855653	0.31047317	0.67737442	2.6223962	2.1923816	-2.5192654	-2.115344	-0.27668977	-0.52190381	0.30315164	0.78134865	2.7806473	2.2570982	-2.4272974	-1.8477132	-0.16735956	-0.46572989	0.42282993	0.83215553	2.8692265	2.4719689	18.449312	7.6270351	6	1	0.66666669	0.1	0	6	25	15	1	1	9	10	8	1	6	1	0.66666669	0.1	24	8	0	0	7.8199911	7.5604777	6.5981026	5.0428276	5.7426405	3.809401	5.8199911	4.5604777	4.7700558	4.7152143	3.9883912	2.6940634	3.5606601	2.0773504	3.615355	2.9831634	0	0	0	0	0.88883817	1.1449479	0.65841961	0.84333068	8	5	-4.9760909	9.7888842	7.2025838	5.6225281	-21.738903	-13.546141	-19.700735	-5.9350109	1.24E-14	0.000302362	7.63E-06	0	2.51E+10	1.16E+12	-1.4115689	-2.1986952	2.51E+10	1.16E+12	-6.776505	-9.9654894	0.88616526	3.0358975	9.6475105	13.035922	6.6358953	7.0651665	2.0381682	7.6111298	-0.80122006	-0.73418385	-0.3277933	-0.45513391	0.017137067	0.098670796	2.3294387	1.9634243	-0.87253428	-0.85425341	-0.20670028	-0.30614787	0.012818459	0.22882183	2.45678	2.0450544	-0.53177094	-0.40479973	-0.17272645	-0.22427261	0.11750613	0.21918669	2.5407503	2.2342744	0.038391538	4.38E-08	2.2712932	2.5859711	4.8531961	4.9909692	2.0458338	2.0728431	2.4496663	1.258094	2.5292358	1.5438982	-2.13416	-1.7199037	0	0	0.95450443	4.3627906	4.1234407	3.4875305	-0.99028146	-0.99850035	4.9918432	4.1766448	14	14	1.0562282	1.0113137	2.7624595	3.8765707	10	8.1000004	7.1111112	3.4082839	9.1428576	1.9911112	9.0641108	5.4760385	6.368185	2.1897676	8.1070004	1.2263077	5.7721939	1.1991251	2	2	1	1	0	0	2.6059999	1.734	-2.3716099	-1.64926	1.6460395	3.7041655	-43733.102	-48182.938	-204047.81	-190225.47	-129.21426	-110.5838	-11.47835	-9.8157701	11.47835	9.8157701	0.89910001	-0.76341999	4.2099466	3.5022712	0	0.048308071	0.35098252	0.96906394	0.64901757	0	6	0	1	6	1	0	0	0.92064822	0.98304206	-0.92064822	-0.98304206	0.2819618	0.29909348	0.35981977	0.33306968	72.682106	0	0	19.270084	0	9.0208454	0	0	10.324173	10.324173	14.708499	14.708499	0	0	8.701313	24.509808	53.552929	24.509808	0	0	0	0	11.908636	13.566921	13.566921	7.7675405	7.7675405	0.74425679	0.5701943	0.46104303	0.60671842	0.11767265	0.24518032	0.25574321	0.4298057	0.538957	0.39328158	0.13807055	0.18462536	134.93634	77.310547	83.588707	82.262711	21.334461	33.243095	46.367134	58.275768	97.714775	53.323601	25.032671	25.032671	0.5	0.40000001	1	0.66666669	1.7841542	3.5102615	-41141.918	-44598.461	-202852.2	-184929.5	-133.39392	-106.93041	-11.35174	-10.14955	11.35174	10.14955	0.95958	-0.79751003	1710.5793	639.79236	81.923203	224.55592	1643.3862	415.23648	1695.8492	639.79236	1313.8707	248.80649	294.27228	388.52008	102.43633	2.4658139	181.30348	135.58632	181.30348	135.58632	4	3	0	0	3.4440377	2.1368809	0	1	0	0.69999999	2.4315	1.5239	0	0	7.7454643	7.7454643	23.862217	9.1210184	25.385227	25.385227	0	27.047791	0	0	0	0	0	70.572739	113.21043	0	33.326015	14.960114	4.1011801	3.3359301	23.862217	23.862217	0	14.960114	25.385227	34.506245	0	3.185575	0	0	113.21043	70.572739	7.7454643	7.7454643	33.326015	0	3.3014438	2.0368905	0.89190507	1.3882616	0.64687699	0.000426387	37.299999	37.299999	0.68007702	0.72192812	4.1699252	4.321928	2.8566434	2.1508632	6.2384267	6.3392239	181.30348	135.58632	219.03053	166.14241	162.25	122.375	203.33252	145.16074	0	0	0	0	124.25941	86.372002	14.708499	14.708499	27.133842	27.133842	6.9871283	5.1482549	0.19570442	0.18801424	2.8077829	3.005841	1.880867	2.3081424	0.79850078	1.4474674	0.4044978	0.71343935	0.19088958	0.24446034	0.057455249	0.061988842	0.007605408	0.00883751	0	0	475.75	364.125	274.5	197.875	226.375	147.5	216.875	127.75	193.375	110.625	136.5	87.5	62.75	43.875	10.875	21.75	0.5	0.5	0.70710677	6.5192022	0.5	6.5383482	0.86602539	1.118034	1.2247449	0.70710677	0.5	0.5	-1.8559061	-2.025424	-1.8369386	-2.0213542	-1.81178	-2.0208437	-5.4741316	-5.3025527	-5.405292	-5.250453	-5.2808924	-5.1961884	1.2388567	1.1511935	217.75	192.75	239.5	256.875	134.625	178.25	50.375	66	20	19.5	5.375	4.625	0.75	0.75	0	0	0.092766427	0.13559322	0.024783861	0.036203522	1.4766946	1.5293995	1.652871	1.4493333	2.085839	1.6374543	2.3226569	1.9597934	2.5004926	2.1422534	1.5425847	2.0369756	0.78688467	0.94104624	0.99161464	0.77318722	0.90307957	0.54732639	3.0274031	1.6216826	4.3164988	2.2356074	4.6579075	2.8066139	4.9049001	3.5671251	5.3380637	4.6777091	6.6519485	5.0500412	0	0	1.2645897	1.2318112	343.88626	261.80963	434.875	322.5	727.875	662.25	349.625	380.875	148.375	194.125	54.375	69.625	21	20	5.375	4.625	0.75	0.75	0	0	510.125	469.5	110.125	124	13.75	15.875	4	3.625	1	0.5	0	0	0	0	144.21399	140.11299	158	114	7	12	36	46
Capryllic acid	3-fluorobenzoic acid	No	OP	O=C(O)CCCCCCC	Fc1cc(C(=O)O)ccc1	1.8547434	2.7588096	-43535.641	-48224.105	-206281.64	-187610.88	-143.3098	-111.95262	-11.24267	-9.9506302	11.24267	9.9506302	1.02966	-0.75435001	26.352688	17.814964	389.36496	296.91403	389.36496	296.91403	1	1	0	1	0	0	1	0	2	2	0	6	26	15	2	2	4	4	10	10	7	7	32.211433	25.342234	1.2389013	1.6894822	8	7	0	0	1	16	5	0	0	0	2	2	0	0	0	2.7821934	2.3725212	-2.6748424	-2.1381588	-0.33624497	-0.65131921	0.31047317	0.67745996	2.6223962	2.1840715	-2.5192654	-2.1111095	-0.27668977	-0.52545899	0.30315164	0.79445976	2.7806473	2.2575018	-2.4272974	-1.8475949	-0.16735956	-0.4656294	0.42282993	0.83216125	2.8692265	2.4722297	18.449312	7.6270351	6	1	0.66666669	0.1	0	6	25	15	1	1	9	10	8	1	6	1	0.66666669	0.1	24	8	0	0	7.8199911	7.5604777	6.5981026	5.0428276	5.7426405	3.809401	5.8199911	4.5604777	4.7700558	4.6983771	3.9883912	2.6880803	3.5606601	2.0713673	3.615355	2.9663265	0	0	0	0	0.88883817	1.1472917	0.65841961	0.84333068	8	5	-4.9760909	7.71557	7.2025838	5.5147858	-21.738903	-14.059291	-19.700735	-8.6335773	1.24E-14	0.000625788	7.63E-06	0	2.51E+10	7.35E+09	-1.4115689	-2.6109505	2.51E+10	7.35E+09	-6.776505	-8.1731081	0.88616526	2.8957577	9.6475105	10.782965	6.6358953	7.9379778	2.0381682	5.4257135	-0.80122006	-0.72163403	-0.3277933	-0.46268457	0.017137067	0.10673767	2.3294387	1.9602948	-0.87253428	-0.85412097	-0.20670028	-0.30538699	0.012818459	0.24338162	2.45678	2.0452645	-0.53177094	-0.40541816	-0.17272645	-0.22428694	0.11750613	0.21918418	2.5407503	2.2343802	0.038391538	1.13E-07	2.2712932	2.6463332	4.8531961	5.2190413	2.0458338	2.3515117	2.4496663	1.1821883	2.5292358	1.4543204	-2.13416	-1.6537409	0	0	0.95450443	4.3519249	4.1234407	3.4860716	-0.99028146	-0.99716264	4.9918432	4.4541459	14	14	1.0562282	1.0196649	2.7624595	3.4964387	10	8.1000004	7.1111112	3.4082839	9.1428576	2.2857144	9.0641108	5.4760385	6.368185	2.1897676	8.1070004	1.4077512	5.7721939	1.1991251	2	2	1	1	0	0	2.6059999	1.773	-2.3716099	-1.64926	1.6460395	2.5570166	-43733.102	-48185.258	-204047.81	-186910.69	-129.21426	-112.90647	-11.47835	-9.8275404	11.47835	9.8275404	0.89910001	-0.65065002	4.2099466	3.4985328	0	0.048308071	0.25354403	0.96906394	0.74645615	0	6	0	1	6	1	0	0	0.92064822	0.93940121	-0.92064822	-0.93940121	0.2819618	0.31011641	0.35981977	0.34861428	72.682106	2.2085397	0	17.061544	0	9.0208454	0	0	10.324173	10.324173	14.708499	14.708499	0	0	8.701313	36.764713	53.552929	12.254904	0	0	0	0	11.908636	13.566921	13.566921	7.7675405	7.7675405	0.74425679	0.5701943	0.46104303	0.60671842	0.11767265	0.24518032	0.25574321	0.4298057	0.538957	0.39328158	0.13807055	0.18462536	134.93634	77.310547	83.588707	82.262711	21.334461	33.243095	46.367134	58.275768	97.714775	53.323601	25.032671	25.032671	0.5	0.40000001	1	0.66666669	1.7841542	2.734513	-41141.918	-44600.344	-202852.2	-181687.03	-133.39392	-108.81251	-11.35174	-10.16468	11.35174	10.16468	0.95958	-0.82251	1710.5793	743.23785	81.923203	188.4435	1643.3862	554.79443	1695.8492	743.23779	1313.8707	343.15234	294.27228	398.17014	102.43633	1.9153807	181.30348	135.58632	181.30348	135.58632	4	3	0	0	3.4440377	2.3031631	0	1	0	0	2.4315	1.5239	0	0	7.7454643	7.7454643	23.862217	9.1210184	25.385227	25.385227	0	27.047791	0	0	0	0	0	70.572739	113.21043	0	33.326015	14.960114	4.1011801	3.3359301	23.862217	23.862217	0	14.960114	25.385227	34.506245	0	3.185575	0	0	113.21043	70.572739	7.7454643	7.7454643	33.326015	0	3.3014438	2.0484056	0.89190507	1.3794743	0.64687699	0.000688231	37.299999	37.299999	0.68007702	0.72192812	4.1699252	4.321928	2.8566434	2.2245147	6.2384267	6.3255587	181.30348	135.58632	219.03053	166.14241	162.25	122.125	203.33252	146.39922	0	0	0	0	124.25941	86.372002	14.708499	14.708499	27.133842	27.133842	6.9871283	4.8538713	0.19570442	0.17197098	2.8077829	3.0586987	1.880867	2.540555	0.79850078	1.7358768	0.4044978	0.68097872	0.19088958	0.22886795	0.057455249	0.065369934	0.007605408	0.000932172	0	0	475.75	337.125	274.5	185	226.375	133.125	216.875	111.875	193.375	92	136.5	73.5	62.75	41.125	10.875	23.625	0.5	0.5	0.70710677	6.5	0.5	6.5192022	0.86602539	0.5	1.2247449	1	0.5	1.118034	-1.8559061	-2.0117712	-1.8369386	-2.0055261	-1.81178	-2.0019245	-5.4741316	-5.2233052	-5.405292	-4.9830217	-5.2808924	-4.9325185	1.2388567	1.1562792	217.75	221.625	239.5	309.375	134.625	207.75	50.375	63.625	20	17.75	5.375	5.125	0.75	0.125	0	0	0.092766427	0.14178404	0.024783861	0.046927374	1.4766946	1.2022094	1.652871	1.1247599	2.085839	1.3050123	2.3226569	1.5460664	2.5004926	1.6596867	1.5425847	1.5717483	0.78688467	0.84843987	0.99161464	0.82332677	0.90307957	0.56060904	3.0274031	1.1239061	4.3164988	1.5259557	4.6579075	2.6362422	4.9049001	4.0091686	5.3380637	4.8239865	6.6519485	5.6107435	0	0	1.2645897	1.2286075	343.88626	263.91666	434.875	324.25	727.875	693	349.625	436.25	148.375	221.625	54.375	67.625	21	18.875	5.375	5.25	0.75	0.125	0	0	510.125	471.375	110.125	126.875	13.75	13.875	4	4	1	1.125	0	0.125	0	0	144.21399	140.11299	158	117	7	11	36	46
Capryllic acid	4-fluorobenzoic acid	No	OP	O=C(O)CCCCCCC	Fc1ccc(C(=O)O)cc1	1.8547434	1.2798125	-43535.641	-48225.148	-206281.64	-186939	-143.3098	-112.99735	-11.24267	-10.03742	11.24267	10.03742	1.02966	-0.77661997	26.352688	17.814964	389.36496	296.60992	389.36496	296.60992	1	1	0	1	0	0	1	0	2	2	0	6	26	15	2	2	4	4	10	10	7	7	32.211433	25.342234	1.2389013	1.6894822	8	7	0	0	1	16	5	0	0	0	2	2	0	0	0	2.7821934	2.3101141	-2.6748424	-2.1387479	-0.33624497	-0.64731956	0.31047317	0.68122798	2.6223962	2.1815917	-2.5192654	-2.1100173	-0.27668977	-0.53844631	0.30315164	0.8084963	2.7806473	2.2576365	-2.4272974	-1.8475577	-0.16735956	-0.46555173	0.42282993	0.83218861	2.8692265	2.472306	18.449312	7.6270351	6	1	0.66666669	0.1	0	6	25	15	1	1	9	10	8	1	6	1	0.66666669	0.1	24	8	0	0	7.8199911	7.5604777	6.5981026	5.0428276	5.7426405	3.809401	5.8199911	4.5604777	4.7700558	4.6983771	3.9883912	2.6880803	3.5606601	2.0713673	3.615355	2.9663265	0	0	0	0	0.88883817	1.154381	0.65841961	0.84333068	8	6	-4.9760909	13.501907	7.2025838	5.5992026	-21.738903	-8.1875992	-19.700735	-2.7631946	1.24E-14	7.51E-05	7.63E-06	0	2.51E+10	1.95E+10	-1.4115689	-2.413111	2.51E+10	1.95E+10	-6.776505	-8.1007566	0.88616526	2.9608829	9.6475105	10.824347	6.6358953	7.7049408	2.0381682	5.4244051	-0.80122006	-0.70597446	-0.3277933	-0.44709918	0.017137067	0.11224816	2.3294387	1.959313	-0.87253428	-0.85415035	-0.20670028	-0.31214628	0.012818459	0.22895479	2.45678	2.0453751	-0.53177094	-0.40573141	-0.17272645	-0.22442247	0.11750613	0.21901943	2.5407503	2.2344239	0.038391538	1.48E-08	2.2712932	2.6693251	4.8531961	5.285675	2.0458338	2.4476423	2.4496663	1.151463	2.5292358	1.4324014	-2.13416	-1.6386769	0	0	0.95450443	4.3606024	4.1234407	3.4872365	-0.99028146	-0.9959709	4.9918432	4.6069608	14	14	1.0562282	1.0265855	2.7624595	3.2873797	10	8.1000004	7.1111112	3.4082839	9.1428576	2.2857144	9.0641108	5.4760385	6.368185	2.1897676	8.1070004	1.4077512	5.7721939	1.1991251	2	2	1	1	0	0	2.6059999	1.7359999	-2.3716099	-1.64926	1.6460395	1.2538329	-43733.102	-48184.191	-204047.81	-186299.98	-129.21426	-111.83905	-11.47835	-9.9239998	11.47835	9.9239998	0.89910001	-0.90851998	4.2099466	3.4985328	0	0.048308071	0.16581666	0.96906394	0.83418334	0	6	0	1	6	1	0	0	0.92064822	0.93617487	-0.92064822	-0.93617487	0.2819618	0.31109351	0.35981977	0.34981659	72.682106	2.2085397	0	17.061544	0	9.0208454	0	0	10.324173	10.324173	14.708499	14.708499	0	0	8.701313	49.019615	53.552929	0	0	0	0	0	11.908636	13.566921	13.566921	7.7675405	7.7675405	0.74425679	0.5701943	0.46104303	0.60671842	0.11767265	0.24518032	0.25574321	0.4298057	0.538957	0.39328158	0.13807055	0.18462536	134.93634	77.310547	83.588707	82.262711	21.334461	33.243095	46.367134	58.275768	97.714775	53.323601	25.032671	25.032671	0.5	0.5	1	1	1.7841542	1.2300187	-41141.918	-44600.992	-202852.2	-181037.22	-133.39392	-109.4613	-11.35174	-10.21745	11.35174	10.21745	0.95958	-0.82739002	1710.5793	793.34906	81.923203	131.55049	1643.3862	661.79858	1695.8492	793.34906	1313.8707	654.57642	294.27228	137.09248	102.43633	1.6801511	181.30348	135.58632	181.30348	135.58632	4	3	0	0	3.4440377	2.3795397	0	1	0	0.69999999	2.4315	1.5239	0	0	7.7454643	7.7454643	23.862217	9.1210184	25.385227	25.385227	0	27.047791	0	0	0	0	0	70.572739	113.21043	0	33.326015	14.960114	4.1011801	3.3359301	23.862217	23.862217	0	14.960114	25.385227	34.506245	0	3.185575	0	0	113.21043	70.572739	7.7454643	7.7454643	33.326015	0	3.3014438	2.062712	0.89190507	1.3615068	0.64687699	0.000251138	37.299999	37.299999	0.68007702	0.72192812	4.1699252	4.321928	2.8566434	2.3442218	6.2384267	6.3056221	181.30348	135.58632	219.03053	166.14241	162.25	121.375	203.33252	146.41153	0	0	0	0	124.25941	86.372002	14.708499	14.708499	27.133842	27.133842	6.9871283	4.5199099	0.19570442	0.18479002	2.8077829	3.0801761	1.880867	2.6882861	0.79850078	1.8111663	0.4044978	0.62099952	0.19088958	0.21466331	0.057455249	0.059320621	0.007605408	0.002844139	0	0	475.75	333.5	274.5	187.875	226.375	133.125	216.875	108	193.375	86	136.5	66.25	62.75	42.375	10.875	23.875	0.5	0.5	0.70710677	6.5	0.5	6.5192022	0.86602539	1.118034	1.2247449	0.70710677	0.5	0.5	-1.8559061	-2.0114191	-1.8369386	-2.0016785	-1.81178	-1.9963641	-5.4741316	-5.1852365	-5.405292	-5.075253	-5.2808924	-5.0715823	1.2388567	1.1588001	217.75	226.875	239.5	324.625	134.625	209.125	50.375	54.625	20	15.875	5.375	4.375	0.75	0.375	0	0	0.092766427	0.12769952	0.024783861	0.041666668	1.4766946	0.1317993	1.652871	0.10576729	2.085839	0.16802034	2.3226569	0.12198638	2.5004926	0.1343191	1.5425847	0.21387638	0.78688467	0.53024578	0.99161464	0.9152056	0.90307957	0.52898407	3.0274031	0.60130906	4.3164988	0.93889904	4.6579075	2.8003414	4.9049001	4.4373584	5.3380637	5.1800461	6.6519485	5.7185602	0	0	1.2645897	1.2230924	343.88626	263.26709	434.875	322	727.875	701.25	349.625	453.625	148.375	223	54.375	58.375	21	17	5.375	4.5	0.75	0.375	0	0	510.125	474.375	110.125	129	13.75	13.875	4	3.75	1	1.125	0	0.125	0	0	144.21399	140.11299	158	120	7	11	36	46
Capryllic acid	2-aminobenzoic acid	No	OP	O=C(O)CCCCCCC	O=C(O)c1c(N)cccc1	1.8547434	1.8702676	-43535.641	-42454.48	-206281.64	-185919.45	-143.3098	-72.664513	-11.24267	-8.6809797	11.24267	8.6809797	1.02966	-0.24627	26.352688	19.691551	389.36496	305.10773	389.36496	305.10773	1	1	0	1	0	0	1	0	2	2	0	6	26	17	2	3	4	5	10	10	7	6	32.211433	28.183899	1.2389013	1.6578765	8	7	0	0	0	16	7	0	0	1	2	2	0	0	0	2.7821934	2.4522195	-2.6748424	-2.2257819	-0.33624497	-0.59424585	0.31047317	0.65435815	2.6223962	2.2051375	-2.5192654	-2.3451076	-0.27668977	-0.50715613	0.30315164	0.72391689	2.7806473	2.3097734	-2.4272974	-1.8886629	-0.16735956	-0.43132955	0.42282993	0.78920317	2.8692265	2.5302718	18.449312	7.950449	6	1	0.66666669	0.1	0	6	25	17	1	1	9	10	8	2	6	1	0.66666669	0.1	24	10	0	0	7.8199911	7.5604777	6.5981026	5.2422132	5.7426405	3.809401	5.8199911	4.5604777	4.7700558	4.7152143	3.9883912	2.7937562	3.5606601	2.0773504	3.615355	2.9831634	0	0	0	0	0.88883817	1.0713906	0.65841961	0.77186263	8	5	-4.9760909	11.882461	7.2025838	5.2541871	-21.738903	-12.142561	-19.700735	-7.1354923	1.24E-14	7.66E-05	7.63E-06	0	2.51E+10	1.76E+12	-1.4115689	-1.5653607	2.51E+10	1.76E+12	-6.776505	-13.181899	0.88616526	4.1367579	9.6475105	15.999376	6.6358953	9.6269312	2.0381682	5.0070691	-0.80122006	-0.80815661	-0.3277933	-0.44099873	0.017137067	0.11981144	2.3294387	2.0233982	-0.87253428	-1.3344121	-0.20670028	-0.31003183	0.012818459	0.18864295	2.45678	2.1306241	-0.53177094	-0.40645686	-0.17272645	-0.22021709	0.11750613	0.22727992	2.5407503	2.3249345	0.038391538	0.018886067	2.2712932	3.1770711	4.8531961	7.2799649	2.0458338	1.1760571	2.4496663	0.36359277	2.5292358	0.62380129	-2.13416	-1.1724628	0	0	0.95450443	4.4804263	4.1234407	3.7950916	-0.99028146	-0.98924792	4.9918432	5.0361872	14	14	1.0562282	1.061231	2.7624595	2.7022099	10	8.1000004	7.1111112	3.4082839	9.1428576	1.9911112	9.0641108	5.2554688	6.368185	2.0894046	8.1070004	1.1643749	5.7721939	1.09808	2	3	1	3	0	0	2.6059999	0.90899998	-2.3716099	-1.07516	1.6460395	1.8446927	-43733.102	-42564.742	-204047.81	-184861.63	-129.21426	-66.260918	-11.47835	-9.1402903	11.47835	9.1402903	0.89910001	-0.21468	4.2099466	3.7460229	0	0.048308071	0.35185105	0.96906394	0.68967968	0	6	0	1	6	1	0	0	0.92064822	1.1003499	-0.92064822	-1.1003499	0.2819618	0.26604795	0.35981977	0.29758841	72.682106	6.6995511	0	19.270084	0	17.238026	0	0	10.324173	10.324173	14.708499	14.708499	0	0	8.701313	24.509808	53.552929	24.509808	0	0	0	0	0	13.566921	13.566921	7.7675405	14.418659	0.74425679	0.63497496	0.46104303	0.53017259	0.11767265	0.19267774	0.25574321	0.36502501	0.538957	0.46982741	0.13807055	0.17234728	134.93634	92.22728	83.588707	77.005196	21.334461	27.98558	46.367134	53.018253	97.714775	68.240334	25.032671	25.032671	0.5	0.40000001	1	0.66666669	1.7841542	1.567044	-41141.918	-38905.734	-202852.2	-180499.42	-133.39392	-67.67437	-11.35174	-8.8607302	11.35174	8.8607302	0.95958	-0.31031001	1710.5793	637.51495	81.923203	219.74718	1643.3862	430.73666	1695.8492	624.54602	1313.8707	270.51535	294.27228	351.68195	102.43633	15.31763	181.30348	145.24553	181.30348	145.24553	4	3	0	0	3.4440377	2.1560869	0	1	0	0.69999999	2.4315	0.96700001	0	32.897186	7.7454643	7.7454643	23.862217	0	25.385227	25.385227	0	27.047791	0	0	0	0	0	70.572739	113.21043	0	33.326015	2.7567475	4.1011801	3.7813699	23.862217	23.862217	0	0	25.385227	25.385227	0	3.185575	0	2.7567475	113.21043	103.46992	7.7454643	7.7454643	33.326015	0	3.3014438	1.9412261	0.89190507	1.6122683	0.64687699	0.26677608	37.299999	63.32	0.68007702	0.72192812	4.1699252	4.321928	2.8566434	2.1508632	6.2384267	6.3392239	181.30348	145.24553	219.03053	177.67151	162.25	128	203.33252	152.8701	0	0	0	17.742489	124.25941	72.142067	14.708499	14.708499	27.133842	44.876331	6.9871283	4.5642428	0.19570442	0.1270265	2.8077829	3.0349832	1.880867	2.4157138	0.79850078	1.4106352	0.4044978	0.73106235	0.19088958	0.38597935	0.057455249	0.11208623	0.007605408	0.003856244	0	0	475.75	381.5	274.5	213.125	226.375	156.25	216.875	133.625	193.375	114.875	136.5	93	62.75	49.5	10.875	21.625	0.5	0.5	0.70710677	1.8708287	0.5	1.6583124	0.86602539	0.5	1.2247449	0.5	0.5	0.70710677	-1.8559061	-2.1963334	-1.8369386	-2.1713998	-1.81178	-2.1259847	-5.4741316	-5.2711887	-5.405292	-5.0976734	-5.2808924	-5.0094485	1.2388567	1.1555315	217.75	150	239.5	182.75	134.625	131.5	50.375	60.5	20	25.75	5.375	7.375	0.75	0.375	0	0	0.092766427	0.2032	0.024783861	0.061739944	1.4766946	1.4094908	1.652871	1.2912601	2.085839	1.4732922	2.3226569	1.7919354	2.5004926	2.0148771	1.5425847	1.9865204	0.78688467	1.0077485	0.99161464	0.26915452	0.90307957	0.61110789	3.0274031	1.5868884	4.3164988	2.2980375	4.6579075	2.7796276	4.9049001	3.0924757	5.3380637	3.7266517	6.6519485	4.9489498	0	0	1.2645897	1.2451557	343.88626	270.54849	434.875	336.875	727.875	713.125	349.625	425.5	148.375	210.625	54.375	82.625	21	31.75	5.375	8.25	0.75	0.375	0	0	510.125	563.125	110.125	242.75	13.75	79.125	4	22.125	1	6	0	0.875	0	0	144.21399	137.138	158	114	7	12	36	46
Capryllic acid	3-aminobenzoic acid	No	OP	O=C(O)CCCCCCC	O=C(O)c1cc(N)ccc1	1.8547434	2.8235953	-43535.641	-42450.945	-206281.64	-182610.55	-143.3098	-69.129768	-11.24267	-8.8744297	11.24267	8.8744297	1.02966	-0.37266001	26.352688	19.691551	389.36496	307.95233	389.36496	307.95233	1	1	0	1	0	0	1	0	2	2	0	6	26	17	2	3	4	5	10	10	7	6	32.211433	28.183899	1.2389013	1.6578765	8	7	0	0	0	16	7	0	0	1	2	2	0	0	0	2.7821934	2.3725212	-2.6748424	-2.2243841	-0.33624497	-0.60842574	0.31047317	0.6635344	2.6223962	2.194077	-2.5192654	-2.3323245	-0.27668977	-0.52041966	0.30315164	0.7329824	2.7806473	2.3085787	-2.4272974	-1.8851075	-0.16735956	-0.44178835	0.42282993	0.80050927	2.8692265	2.5197377	18.449312	7.950449	6	1	0.66666669	0.1	0	6	25	17	1	1	9	10	8	2	6	1	0.66666669	0.1	24	10	0	0	7.8199911	7.5604777	6.5981026	5.2422132	5.7426405	3.809401	5.8199911	4.5604777	4.7700558	4.6983771	3.9883912	2.7877734	3.5606601	2.0713673	3.615355	2.9663265	0	0	0	0	0.88883817	1.0630852	0.65841961	0.77186263	8	5	-4.9760909	-3.5188699	7.2025838	5.1283588	-21.738903	-25.130825	-19.700735	-19.734068	1.24E-14	-1.07E-14	7.63E-06	0	2.51E+10	3.93E+11	-1.4115689	-2.1319139	2.51E+10	3.93E+11	-6.776505	-13.772816	0.88616526	3.9759228	9.6475105	13.154058	6.6358953	7.1109176	2.0381682	5.3967566	-0.80122006	-0.81248587	-0.3277933	-0.45185375	0.017137067	0.13860972	2.3294387	2.0153043	-0.87253428	-1.334286	-0.20670028	-0.35029814	0.012818459	0.19603482	2.45678	2.1265452	-0.53177094	-0.40850979	-0.17272645	-0.2271615	0.11750613	0.23892207	2.5407503	2.3171277	0.038391538	0	2.2712932	3.269845	4.8531961	6.923811	2.0458338	1.3208628	2.4496663	0.40784252	2.5292358	0.67444617	-2.13416	-1.1955163	0	0	0.95450443	4.4573636	4.1234407	3.7919948	-0.99028146	-0.99421871	4.9918432	4.7645416	14	14	1.0562282	1.0361959	2.7624595	3.0721152	10	8.1000004	7.1111112	3.4082839	9.1428576	2.2857144	9.0641108	5.2554688	6.368185	2.0894046	8.1070004	1.336655	5.7721939	1.09808	2	3	1	3	0	0	2.6059999	0.94800001	-2.3716099	-1.07516	1.6460395	1.6595087	-43733.102	-42565.363	-204047.81	-181809.77	-129.21426	-66.88147	-11.47835	-9.0825996	11.47835	9.0825996	0.89910001	-0.25091001	4.2099466	3.7422845	0	0.048308071	0.25764006	0.96906394	0.74235994	0	6	0	1	6	1	0	0	0.92064822	1.0728149	-0.92064822	-1.0728149	0.2819618	0.27151474	0.35981977	0.30526143	72.682106	8.9080906	0	17.061544	0	17.238026	0	0	10.324173	10.324173	14.708499	14.708499	0	0	8.701313	36.764713	53.552929	12.254904	0	0	0	0	0	13.566921	13.566921	7.7675405	14.418659	0.74425679	0.63497496	0.46104303	0.53017259	0.11767265	0.19267774	0.25574321	0.36502501	0.538957	0.46982741	0.13807055	0.17234728	134.93634	92.22728	83.588707	77.005196	21.334461	27.98558	46.367134	53.018253	97.714775	68.240334	25.032671	25.032671	0.5	0.40000001	1	0.66666669	1.7841542	2.4577556	-41141.918	-38906.242	-202852.2	-177505.06	-133.39392	-68.182098	-11.35174	-8.90376	11.35174	8.90376	0.95958	-0.47222999	1710.5793	726.69794	81.923203	187.2265	1643.3862	539.47144	1695.8492	726.69794	1313.8707	211.38631	294.27228	515.31165	102.43633	0	181.30348	145.24553	181.30348	145.24553	4	3	0	0	3.4440377	2.3019617	0	1	0	0	2.4315	0.96700001	0	32.897186	7.7454643	7.7454643	23.862217	0	25.385227	25.385227	0	27.047791	0	0	0	0	0	70.572739	113.21043	0	33.326015	2.7567475	4.1011801	3.7813699	23.862217	23.862217	0	0	25.385227	25.385227	0	3.185575	0	2.7567475	113.21043	103.46992	7.7454643	7.7454643	33.326015	0	3.3014438	2.1958089	0.89190507	1.4683417	0.64687699	0	37.299999	63.32	0.68007702	0.72192812	4.1699252	4.321928	2.8566434	2.2245147	6.2384267	6.3255587	181.30348	145.24553	219.03053	177.67151	162.25	129	203.33252	156.02254	0	0	0	17.742489	124.25941	72.142067	14.708499	14.708499	27.133842	44.876331	6.9871283	3.5392623	0.19570442	0.1304931	2.8077829	3.0948782	1.880867	2.6385663	0.79850078	1.6105855	0.4044978	0.72747195	0.19088958	0.33414441	0.057455249	0.088530593	0.007605408	0.007518175	0	0	475.75	387.375	274.5	222	226.375	156.75	216.875	130.75	193.375	111.5	136.5	90.375	62.75	60.875	10.875	34.5	0.5	0.5	0.70710677	6.5	0.5	6.5192022	0.86602539	1.118034	1.2247449	0.5	0.5	1.2247449	-1.8559061	-2.1110818	-1.8369386	-2.084789	-1.81178	-2.0673547	-5.4741316	-5.3455315	-5.405292	-5.1439247	-5.2808924	-5.1188793	1.2388567	1.1644319	217.75	161.375	239.5	195.375	134.625	140.375	50.375	53	20	20.375	5.375	6	0.75	0.625	0	0	0.092766427	0.18181819	0.024783861	0.052581262	1.4766946	1.0307541	1.652871	0.97279978	2.085839	1.031307	2.3226569	1.2106674	2.5004926	1.3224846	1.5425847	1.2855564	0.78688467	0.8422876	0.99161464	0.79268152	0.90307957	0.50145614	3.0274031	1.0152763	4.3164988	1.606954	4.6579075	2.1374953	4.9049001	2.5181036	5.3380637	3.5447412	6.6519485	5.3354154	0	0	1.2645897	1.2380788	343.88626	273.71036	434.875	338.875	727.875	758.625	349.625	464.875	148.375	224.125	54.375	79.875	21	28.5	5.375	6.875	0.75	0.625	0	0	510.125	597.25	110.125	269.5	13.75	83.75	4	26.875	1	8.125	0	0.875	0	0	144.21399	137.138	158	117	7	11	36	46
Capryllic acid	4-aminobenzoic acid	No	OP	O=C(O)CCCCCCC	O=C(O)c1ccc(N)cc1	1.8547434	4.0504847	-43535.641	-42452.867	-206281.64	-181920.14	-143.3098	-70.638008	-11.24267	-8.9059801	11.24267	8.9059801	1.02966	-0.25279999	26.352688	19.691551	389.36496	308.88821	389.36496	308.88821	1	1	0	1	0	0	1	0	2	2	0	6	26	17	2	3	4	5	10	10	7	6	32.211433	28.183899	1.2389013	1.6578765	8	7	0	0	0	16	7	0	0	1	2	2	0	0	0	2.7821934	2.3101141	-2.6748424	-2.223964	-0.33624497	-0.62573951	0.31047317	0.67825997	2.6223962	2.1908302	-2.5192654	-2.3297117	-0.27668977	-0.52494848	0.30315164	0.75860375	2.7806473	2.308213	-2.4272974	-1.8840221	-0.16735956	-0.46451047	0.42282993	0.82201415	2.8692265	2.5166364	18.449312	7.950449	6	1	0.66666669	0.1	0	6	25	17	1	1	9	10	8	2	6	1	0.66666669	0.1	24	10	0	0	7.8199911	7.5604777	6.5981026	5.2422132	5.7426405	3.809401	5.8199911	4.5604777	4.7700558	4.6983771	3.9883912	2.7877734	3.5606601	2.0713673	3.615355	2.9663265	0	0	0	0	0.88883817	1.045857	0.65841961	0.77186263	8	6	-4.9760909	0.019747263	7.2025838	5.1323423	-21.738903	-21.753401	-19.700735	-16.358482	1.24E-14	-1.91E-14	7.63E-06	0	2.51E+10	2.09E+12	-1.4115689	-2.5087388	2.51E+10	2.09E+12	-6.776505	-13.870193	0.88616526	3.9932096	9.6475105	12.997119	6.6358953	7.2526774	2.0381682	5.3949175	-0.80122006	-0.81289911	-0.3277933	-0.45636684	0.017137067	0.13205342	2.3294387	2.0114808	-0.87253428	-1.3342681	-0.20670028	-0.32696947	0.012818459	0.19589595	2.45678	2.1242905	-0.53177094	-0.40779942	-0.17272645	-0.23028746	0.11750613	0.2393512	2.5407503	2.3133037	0.038391538	0	2.2712932	3.2420282	4.8531961	7.2391391	2.0458338	1.4276567	2.4496663	0.33934745	2.5292358	0.60905409	-2.13416	-1.1538885	0	0	0.95450443	4.4764018	4.1234407	3.7945511	-0.99028146	-0.98533946	4.9918432	5.172564	14	14	1.0562282	1.0794569	2.7624595	2.5173626	10	8.1000004	7.1111112	3.4082839	9.1428576	2.2857144	9.0641108	5.2554688	6.368185	2.0894046	8.1070004	1.336655	5.7721939	1.09808	2	3	1	3	0	0	2.6059999	0.91100001	-2.3716099	-1.07516	1.6460395	3.0173845	-43733.102	-42564.711	-204047.81	-181238.53	-129.21426	-66.230087	-11.47835	-9.1469202	11.47835	9.1469202	0.89910001	-0.47637001	4.2099466	3.7422845	1	0.048308071	0.17291833	0.96906394	0.82708168	0	6	0	1	6	1	0	0	0.92064822	1.0707543	-0.92064822	-1.0707543	0.2819618	0.27199236	0.35981977	0.30584934	72.682106	8.9080906	0	17.061544	0	17.238026	0	0	10.324173	10.324173	14.708499	14.708499	0	0	8.701313	49.019615	53.552929	0	0	0	0	0	0	13.566921	13.566921	7.7675405	14.418659	0.74425679	0.63497496	0.46104303	0.53017259	0.11767265	0.19267774	0.25574321	0.36502501	0.538957	0.46982741	0.13807055	0.17234728	134.93634	92.22728	83.588707	77.005196	21.334461	27.98558	46.367134	53.018253	97.714775	68.240334	25.032671	25.032671	0.5	0.5	1	1	1.7841542	3.2461085	-41141.918	-38907.234	-202852.2	-176835.44	-133.39392	-69.177269	-11.35174	-8.9711599	11.35174	8.9711599	0.95958	-0.45027	1710.5793	770.69543	81.923203	133.26738	1643.3862	637.42804	1695.8492	770.69543	1313.8707	234.86349	294.27228	535.83197	102.43633	0	181.30348	145.24553	181.30348	145.24553	4	3	0	0	3.4440377	2.3706229	0	1	0	0.69999999	2.4315	0.96700001	0	32.897186	7.7454643	7.7454643	23.862217	0	25.385227	25.385227	0	27.047791	0	0	0	0	0	70.572739	113.21043	0	33.326015	2.7567475	4.1011801	3.7813699	23.862217	23.862217	0	0	25.385227	25.385227	0	3.185575	0	2.7567475	113.21043	103.46992	7.7454643	7.7454643	33.326015	0	3.3014438	2.3353014	0.89190507	1.3196912	0.64687699	0	37.299999	63.32	0.68007702	0.72192812	4.1699252	4.321928	2.8566434	2.3442218	6.2384267	6.3056221	181.30348	145.24553	219.03053	177.67151	162.25	131.125	203.33252	155.002	0	0	0	17.742489	124.25941	72.142067	14.708499	14.708499	27.133842	44.876331	6.9871283	2.3384914	0.19570442	0.150443	2.8077829	3.1309018	1.880867	2.8100748	0.79850078	1.6948563	0.4044978	0.69907188	0.19088958	0.2994253	0.057455249	0.047826093	0.007605408	0.005983073	0	0	475.75	383.625	274.5	223	226.375	158.25	216.875	128.125	193.375	103.25	136.5	85.625	62.75	60.75	10.875	36.5	0.5	0.5	0.70710677	6.5192022	0.5	6.5	0.86602539	1	1.2247449	1.118034	0.5	0.5	-1.8559061	-2.0921612	-1.8369386	-2.0799642	-1.81178	-2.0517123	-5.4741316	-5.3155527	-5.405292	-5.2474322	-5.2808924	-5.1388597	1.2388567	1.1727194	217.75	165.875	239.5	216.5	134.625	146.125	50.375	46.875	20	17	5.375	2.25	0.75	0.625	0	0	0.092766427	0.16192733	0.024783861	0.027317073	1.4766946	0.69692993	1.652871	0.73060381	2.085839	0.748124	2.3226569	0.79286695	2.5004926	0.80904996	1.5425847	0.83284754	0.78688467	0.77597016	0.99161464	0.7875818	0.90307957	0.17122865	3.0274031	0.14983687	4.3164988	0.59652144	4.6579075	1.2198519	4.9049001	1.5963459	5.3380637	3.8181264	6.6519485	5.6351671	0	0	1.2645897	1.2235585	343.88626	273.07642	434.875	334.125	727.875	771.875	349.625	490.125	148.375	226.875	54.375	73.25	21	25.625	5.375	3.5	0.75	0.625	0	0	510.125	606	110.125	273.625	13.75	80.75	4	26.375	1	8.625	0	1.25	0	0	144.21399	137.138	158	120	7	11	36	46
Capryllic acid	2-methoxybenzoic acid	No	OP	O=C(O)CCCCCCC	O=C(O)c1c(OC)cccc1	1.8547434	3.1574333	-43535.641	-48324.402	-206281.64	-221177.33	-143.3098	-102.34621	-11.24267	-9.3670101	11.24267	9.3670101	1.02966	-0.38256001	26.352688	21.820345	389.36496	327.28217	389.36496	327.28217	1	1	0	1	0	0	1	0	2	3	0	6	26	19	2	2	4	5	10	11	7	7	32.211433	27.955736	1.2389013	1.4713545	8	8	0	0	0	16	8	0	0	0	2	3	0	0	0	2.7821934	2.4881821	-2.6748424	-2.2511232	-0.33624497	-0.62891197	0.31047317	0.63345999	2.6223962	2.2366581	-2.5192654	-2.2597575	-0.27668977	-0.55017483	0.30315164	0.73633301	2.7806473	2.3484578	-2.4272974	-1.9703829	-0.16735956	-0.44316489	0.42282993	0.81056511	2.8692265	2.5265718	18.449312	11.619656	6	2	0.66666669	0.18181819	0	6	25	19	1	1	9	11	8	2	6	2	0.66666669	0.18181819	24	12	0	0	7.8199911	8.2675848	6.5981026	6.0731111	5.7426405	4.809401	5.8199911	5.5604777	4.7700558	5.2532187	3.9883912	3.1174536	3.5606601	2.0773504	3.615355	2.9831634	0	0	0	0	0.88883817	1.063979	0.65841961	0.76807731	8	5	-4.9760909	23.69462	7.2025838	5.4289856	-21.738903	-6.9940023	-19.700735	7.835784	1.24E-14	3.23E-14	7.63E-06	0	2.51E+10	3.05E+09	-1.4115689	-4.1448755	2.51E+10	3.05E+09	-6.776505	-12.710287	0.88616526	3.426358	9.6475105	20.13913	6.6358953	7.0034924	2.0381682	14.829786	-0.80122006	-0.78573012	-0.3277933	-0.45487303	0.017137067	0.062414531	2.3294387	2.0656576	-0.87253428	-0.88776058	-0.20670028	-0.34250471	0.012818459	0.15613264	2.45678	2.1825528	-0.53177094	-0.48360059	-0.17272645	-0.21768676	0.11750613	0.17267431	2.5407503	2.3459651	0.038391538	0.019303005	2.2712932	3.1315875	4.8531961	5.8998499	2.0458338	3.0536287	2.4496663	1.0414505	2.5292358	1.3450027	-2.13416	-1.6396352	0	0	0.95450443	4.4173875	4.1234407	4.089179	-0.99028146	-0.99641997	4.9918432	4.5554442	14	14	1.0562282	1.0240217	2.7624595	3.3578286	10	9.090909	7.1111112	4.1326532	9.1428576	2.2145329	9.0641108	6.5231295	6.368185	2.8546913	8.1070004	1.4780163	5.7721939	1.6928656	2	3	1	1	0	0	2.6059999	1.5369999	-2.3716099	-1.40466	1.6460395	2.7926965	-43733.102	-48481.934	-204047.81	-220130.25	-129.21426	-101.58044	-11.47835	-9.2286301	11.47835	9.2286301	0.89910001	-0.48047	4.2099466	4.0857267	0	0.048308071	0.44416329	0.96906394	0.56017053	0	6	0	1	6	2	0	0	0.92064822	1.1313336	-0.92064822	-1.1313336	0.2819618	0.25964084	0.35981977	0.30683586	72.682106	24.997658	0	40.524761	0	0	0	0	10.324173	10.324173	14.708499	14.708499	0	0	8.701313	24.509808	53.552929	24.509808	0	0	0	0	0	13.566921	13.566921	7.7675405	10.271297	0.74425679	0.7009362	0.46104303	0.44585112	0.11767265	0.14587718	0.25574321	0.2990638	0.538957	0.55414891	0.13807055	0.1531866	134.93634	114.54204	83.588707	72.857834	21.334461	23.838217	46.367134	48.870888	97.714775	90.555092	25.032671	25.032671	0.5	0.40000001	1	0.66666669	1.7841542	2.856827	-41141.918	-45012.008	-202852.2	-216300.42	-133.39392	-100.15726	-11.35174	-9.4291296	11.35174	9.4291296	0.95958	-0.45504001	1710.5793	791.20441	81.923203	350.66409	1643.3862	442.25107	1695.8492	789.49365	1313.8707	415.52991	294.27228	373.84937	102.43633	1.8251319	181.30348	163.41292	181.30348	163.41292	4	3	0	0	3.4440377	2.2803936	0	1	0	0.72727275	2.4315	1.3934	0	10.999887	7.7454643	7.7454643	23.862217	0	25.385227	25.385227	0	27.047791	0	35.383869	0	0	0	70.572739	113.21043	0	33.326015	5.2434282	4.1011801	3.9953301	23.862217	23.862217	0	10.999887	25.385227	25.385227	0	8.4290028	0	0	113.21043	70.572739	7.7454643	7.7454643	33.326015	35.383869	3.3014438	2.0663366	0.89190507	1.7645204	0.64687699	0.28708699	37.299999	46.529999	0.68007702	0.68403846	4.1699252	4.4594316	2.8566434	2.2482128	6.2384267	6.6247077	181.30348	163.41292	219.03053	198.09073	162.25	143	203.33252	167.94308	0	2.503756	0	0	124.25941	109.55946	14.708499	14.708499	27.133842	29.637598	6.9871283	5.1111073	0.19570442	0.23003766	2.8077829	2.86061	1.880867	2.0033534	0.79850078	1.1049311	0.4044978	0.47816193	0.19088958	0.23604259	0.057455249	0.089371555	0.007605408	0.009937301	0	0	475.75	464.25	274.5	261.25	226.375	199.75	216.875	179.25	193.375	160.375	136.5	122	62.75	64.25	10.875	31.75	0.5	0.5	0.70710677	2	0.5	1.5	0.86602539	0.5	1.2247449	0.70710677	0.5	1.118034	-1.8559061	-2.1626208	-1.8369386	-2.1466377	-1.81178	-2.1210837	-5.4741316	-5.4193163	-5.405292	-5.3647571	-5.2808924	-5.3303561	1.2388567	1.1698717	217.75	170.875	239.5	198.875	134.625	141.75	50.375	54.875	20	21.375	5.375	7.75	0.75	0.75	0	0	0.092766427	0.11138923	0.024783861	0.043235704	1.4766946	1.1539232	1.652871	1.1115481	2.085839	1.2038478	2.3226569	1.4218197	2.5004926	1.6339142	1.5425847	1.7205881	0.78688467	1.1415124	0.99161464	0.51193792	0.90307957	0.57301962	3.0274031	1.9471911	4.3164988	3.0087571	4.6579075	3.6416967	4.9049001	3.9495811	5.3380637	4.3131318	6.6519485	5.1684556	0	0	1.2645897	1.2708062	343.88626	292.4325	434.875	371.625	727.875	679.375	349.625	343.25	148.375	160.625	54.375	58.375	21	22.25	5.375	7.75	0.75	0.75	0	0	510.125	508.5	110.125	144.375	13.75	18.875	4	3.5	1	0.875	0	0	0	0	144.21399	152.149	158	150	7	14	36	50
Capryllic acid	3-methoxybenzoic acid	No	OP	O=C(O)CCCCCCC	O=C(O)c1cc(OC)ccc1	1.8547434	2.1607454	-43535.641	-48327.379	-206281.64	-217159.03	-143.3098	-105.00012	-11.24267	-9.3951397	11.24267	9.3951397	1.02966	-0.50316	26.352688	21.820345	389.36496	332.83936	389.36496	332.83936	1	1	0	1	0	0	1	0	2	3	0	6	26	19	2	2	4	5	10	11	7	7	32.211433	27.955736	1.2389013	1.4713545	8	8	0	0	0	16	8	0	0	0	2	3	0	0	0	2.7821934	2.3716021	-2.6748424	-2.2502959	-0.33624497	-0.62943429	0.31047317	0.64335066	2.6223962	2.2220354	-2.5192654	-2.2509913	-0.27668977	-0.55103028	0.30315164	0.71053165	2.7806473	2.3467748	-2.4272974	-1.9672123	-0.16735956	-0.42657	0.42282993	0.80596524	2.8692265	2.5173752	18.449312	11.619656	6	2	0.66666669	0.18181819	0	6	25	19	1	1	9	11	8	2	6	2	0.66666669	0.18181819	24	12	0	0	7.8199911	8.2675848	6.5981026	6.0731111	5.7426405	4.809401	5.8199911	5.5604777	4.7700558	5.236382	3.9883912	3.1114707	3.5606601	2.0713673	3.615355	2.9663265	0	0	0	0	0.88883817	1.0630498	0.65841961	0.76807731	8	6	-4.9760909	12.824686	7.2025838	5.3133817	-21.738903	-15.592318	-19.700735	-3.8112648	1.24E-14	0.000249591	7.63E-06	0	2.51E+10	5.04E+11	-1.4115689	-4.885263	2.51E+10	5.04E+11	-6.776505	-9.6909275	0.88616526	3.3902967	9.6475105	16.627472	6.6358953	7.932023	2.0381682	11.781053	-0.80122006	-0.78871047	-0.3277933	-0.46836436	0.017137067	0.071942084	2.3294387	2.054704	-0.87253428	-0.88700759	-0.20670028	-0.39612186	0.012818459	0.15877338	2.45678	2.1763473	-0.53177094	-0.48330703	-0.17272645	-0.21785948	0.11750613	0.18108861	2.5407503	2.3372076	0.038391538	0.019178271	2.2712932	3.2094586	4.8531961	5.9829812	2.0458338	3.1417384	2.4496663	1.0063033	2.5292358	1.2851322	-2.13416	-1.5992471	0	0	0.95450443	4.400394	4.1234407	4.0868974	-0.99028146	-0.99604809	4.9918432	4.5985265	14	14	1.0562282	1.0261482	2.7624595	3.2989113	10	9.090909	7.1111112	4.1326532	9.1428576	2.5	9.0641108	6.5231295	6.368185	2.8546913	8.1070004	1.6685418	5.7721939	1.6928656	2	3	1	1	0	0	2.6059999	1.576	-2.3716099	-1.40466	1.6460395	2.1354787	-43733.102	-48484.105	-204047.81	-215672.8	-129.21426	-103.76401	-11.47835	-9.2091799	11.47835	9.2091799	0.89910001	-0.56172001	4.2099466	4.0819883	0	0.048308071	0.31464759	0.96906394	0.68898523	0	6	0	1	6	2	0	0	0.92064822	1.0925919	-0.92064822	-1.0925919	0.2819618	0.26662898	0.35981977	0.31840932	72.682106	27.206198	0	38.316223	0	0	0	0	10.324173	10.324173	14.708499	14.708499	0	0	8.701313	36.764713	53.552929	12.254904	0	0	0	0	0	13.566921	13.566921	7.7675405	10.271297	0.74425679	0.7009362	0.46104303	0.44585112	0.11767265	0.14587718	0.25574321	0.2990638	0.538957	0.55414891	0.13807055	0.1531866	134.93634	114.54204	83.588707	72.857834	21.334461	23.838217	46.367134	48.870888	97.714775	90.555092	25.032671	25.032671	0.5	0.5	1	1	1.7841542	2.1592958	-41141.918	-45015.559	-202852.2	-212287.98	-133.39392	-103.70963	-11.35174	-9.4424	11.35174	9.4424	0.95958	-0.53454	1710.5793	893.9718	81.923203	280.77606	1643.3862	614.81659	1695.8492	892.35095	1313.8707	292.03146	294.27228	600.23785	102.43633	1.7024596	181.30348	163.41292	181.30348	163.41292	4	3	0	0	3.4440377	2.4239707	0	1	0	0.090909094	2.4315	1.3934	0	10.999887	7.7454643	7.7454643	23.862217	0	25.385227	25.385227	0	27.047791	0	35.383869	0	0	0	70.572739	113.21043	0	33.326015	5.2434282	4.1011801	3.9953301	23.862217	23.862217	0	10.999887	25.385227	25.385227	0	8.4290028	0	0	113.21043	70.572739	7.7454643	7.7454643	33.326015	35.383869	3.3014438	2.067975	0.89190507	1.7646123	0.64687699	0.28638485	37.299999	46.529999	0.68007702	0.68403846	4.1699252	4.4594316	2.8566434	2.4086046	6.2384267	6.6027679	181.30348	163.41292	219.03053	198.09073	162.25	143.125	203.33252	169.26813	0	2.503756	0	0	124.25941	109.55946	14.708499	14.708499	27.133842	29.637598	6.9871283	4.6526527	0.19570442	0.24250837	2.8077829	2.9091244	1.880867	2.2161102	0.79850078	1.3343885	0.4044978	0.53487939	0.19088958	0.20117687	0.057455249	0.053149614	0.007605408	0.002084447	0	0	475.75	423.875	274.5	243.25	226.375	182.875	216.875	156.125	193.375	125.75	136.5	93	62.75	51.5	10.875	28.5	0.5	6.5192022	0.70710677	0.5	0.5	6.5	0.86602539	0.5	1.2247449	0.70710677	0.5	0.86602539	-1.8559061	-2.1148362	-1.8369386	-2.1107414	-1.81178	-2.1074567	-5.4741316	-5.2262897	-5.405292	-5.2119718	-5.2808924	-4.9579058	1.2388567	1.1783911	217.75	196.75	239.5	261.125	134.625	170.75	50.375	56.25	20	17.25	5.375	4.5	0.75	0.25	0	0	0.092766427	0.099111415	0.024783861	0.028823059	1.4766946	0.71256977	1.652871	0.6711812	2.085839	0.85984683	2.3226569	0.99331605	2.5004926	1.0828745	1.5425847	0.97747338	0.78688467	0.56085849	0.99161464	0.28942308	0.90307957	0.50524002	3.0274031	1.1552228	4.3164988	1.7107339	4.6579075	2.5303166	4.9049001	3.8264737	5.3380637	5.054924	6.6519485	5.6704912	0	0	1.2645897	1.2664098	343.88626	296.80362	434.875	375.875	727.875	713	349.625	403.375	148.375	187.375	54.375	59.875	21	18.125	5.375	4.5	0.75	0.25	0	0	510.125	516.25	110.125	142.25	13.75	16.625	4	3.625	1	0.875	0	0	0	0	144.21399	152.149	158	156	7	13	36	50
Capryllic acid	4-methoxybenzoic acid	No	OP	O=C(O)CCCCCCC	O=C(O)c1ccc(OC)cc1	1.8547434	3.5508871	-43535.641	-48328.68	-206281.64	-215069.89	-143.3098	-106.62489	-11.24267	-9.4773397	11.24267	9.4773397	1.02966	-0.40463999	26.352688	21.820345	389.36496	333.41901	389.36496	333.41901	1	1	0	1	0	0	1	0	2	3	0	6	26	19	2	2	4	5	10	11	7	7	32.211433	27.955736	1.2389013	1.4713545	8	8	0	0	0	16	8	0	0	0	2	3	0	0	0	2.7821934	2.2813592	-2.6748424	-2.2500479	-0.33624497	-0.63945007	0.31047317	0.65272903	2.6223962	2.2176831	-2.5192654	-2.2489605	-0.27668977	-0.53807992	0.30315164	0.69683492	2.7806473	2.3462913	-2.4272974	-1.9663763	-0.16735956	-0.41864678	0.42282993	0.80024457	2.8692265	2.5146284	18.449312	11.619656	6	2	0.66666669	0.18181819	0	6	25	19	1	1	9	11	8	2	6	2	0.66666669	0.18181819	24	12	0	0	7.8199911	8.2675848	6.5981026	6.0731111	5.7426405	4.809401	5.8199911	5.5604777	4.7700558	5.236382	3.9883912	3.1114707	3.5606601	2.0713673	3.615355	2.9663265	0	0	0	0	0.88883817	1.0584278	0.65841961	0.76807731	8	7	-4.9760909	16.575975	7.2025838	5.4562054	-21.738903	-11.712344	-19.700735	0.070090547	1.24E-14	0.000192666	7.63E-06	0	2.51E+10	1.32E+09	-1.4115689	-6.1862235	2.51E+10	1.32E+09	-6.776505	-9.4307775	0.88616526	3.3286722	9.6475105	16.637571	6.6358953	7.7208147	2.0381682	11.782434	-0.80122006	-0.78913039	-0.3277933	-0.45096987	0.017137067	0.083411135	2.3294387	2.0495265	-0.87253428	-0.88680965	-0.20670028	-0.34336516	0.012818459	0.16445385	2.45678	2.1731272	-0.53177094	-0.48339725	-0.17272645	-0.21605732	0.11750613	0.19305076	2.5407503	2.3327622	0.038391538	0.012564219	2.2712932	3.2090039	4.8531961	6.0659175	2.0458338	3.267777	2.4496663	0.97750384	2.5292358	1.2700218	-2.13416	-1.586045	0	0	0.95450443	4.4141722	4.1234407	4.0887475	-0.99028146	-0.99350101	4.9918432	4.8156781	14	14	1.0562282	1.0399863	2.7624595	3.0023496	10	9.090909	7.1111112	4.1326532	9.1428576	2.5	9.0641108	6.5231295	6.368185	2.8546913	8.1070004	1.6685418	5.7721939	1.6928656	2	3	1	1	0	0	2.6059999	1.539	-2.3716099	-1.40466	1.6460395	3.3272574	-43733.102	-48485.883	-204047.81	-213863.75	-129.21426	-105.30401	-11.47835	-9.2849903	11.47835	9.2849903	0.89910001	-0.49022999	4.2099466	4.0819883	0	0.048308071	0.14800239	0.96906394	0.85513669	0	6	0	1	6	2	0	0	0.92064822	1.0896252	-0.92064822	-1.0896252	0.2819618	0.26728249	0.35981977	0.31929502	72.682106	27.206198	0	38.316223	0	0	0	0	10.324173	10.324173	14.708499	14.708499	0	0	8.701313	49.019615	53.552929	0	0	0	0	0	0	13.566921	13.566921	7.7675405	10.271297	0.74425679	0.7009362	0.46104303	0.44585112	0.11767265	0.14587718	0.25574321	0.2990638	0.538957	0.55414891	0.13807055	0.1531866	134.93634	114.54204	83.588707	72.857834	21.334461	23.838217	46.367134	48.870888	97.714775	90.555092	25.032671	25.032671	0.5	0.42857143	1	0.75	1.7841542	3.3044326	-41141.918	-45016.66	-202852.2	-210358.31	-133.39392	-104.63957	-11.35174	-9.5180998	11.35174	9.5180998	0.95958	-0.45664001	1710.5793	1021.3279	81.923203	150.92209	1643.3862	872.00629	1695.8492	1019.7274	1313.8707	251.43427	294.27228	768.27417	102.43633	1.6194813	181.30348	163.41292	181.30348	163.41292	4	4	0	0	3.4440377	2.5908844	0	1	0	0.72727275	2.4315	1.3934	0	10.999887	7.7454643	7.7454643	23.862217	0	25.385227	25.385227	0	27.047791	0	35.383869	0	0	0	70.572739	113.21043	0	33.326015	5.2434282	4.1011801	3.9953301	23.862217	23.862217	0	10.999887	25.385227	25.385227	0	8.4290028	0	0	113.21043	70.572739	7.7454643	7.7454643	33.326015	35.383869	3.3014438	2.554352	0.89190507	1.3203362	0.64687699	0.28631788	37.299999	46.529999	0.68007702	0.68403846	4.1699252	4.4594316	2.8566434	2.5410447	6.2384267	6.5738969	181.30348	163.41292	219.03053	198.09073	162.25	143.75	203.33252	168.82259	0	2.503756	0	0	124.25941	109.55946	14.708499	14.708499	27.133842	29.637598	6.9871283	5.2732921	0.19570442	0.23011217	2.8077829	2.9489603	1.880867	2.304764	0.79850078	1.3859372	0.4044978	0.54140872	0.19088958	0.19918504	0.057455249	0.055058561	0.007605408	0.002110697	0	0	475.75	426.75	274.5	246.25	226.375	185.25	216.875	157.5	193.375	131	136.5	95	62.75	59.75	10.875	34.375	0.5	6.5	0.70710677	0.5	0.5	6.5192022	0.86602539	0.5	1.2247449	1.118034	0.5	1.2247449	-1.8559061	-2.1016572	-1.8369386	-2.0780852	-1.81178	-2.0722976	-5.4741316	-5.3577099	-5.405292	-5.27703	-5.2808924	-4.9581866	1.2388567	1.1770983	217.75	212.125	239.5	273.875	134.625	179.5	50.375	55.375	20	16.875	5.375	4.875	0.75	0.25	0	0	0.092766427	0.096491225	0.024783861	0.031746034	1.4766946	0.92673951	1.652871	0.93176979	2.085839	1.1992441	2.3226569	1.4596764	2.5004926	1.7185616	1.5425847	1.2064549	0.78688467	0.53066885	0.99161464	0.41722259	0.90307957	0.61663437	3.0274031	1.4657971	4.3164988	2.1147196	4.6579075	3.1490932	4.9049001	4.119379	5.3380637	5.5440536	6.6519485	5.786396	0	0	1.2645897	1.265407	343.88626	295.35953	434.875	373.75	727.875	733	349.625	425.375	148.375	194.5	54.375	59.5	21	17.875	5.375	5	0.75	0.25	0	0	510.125	520.875	110.125	151.5	13.75	15	4	4.125	1	1	0	0.125	0	0	144.21399	152.149	158	162	7	13	36	50
Capryllic acid	2-methylbenzoic acid	No	OP	O=C(O)CCCCCCC	O=C(O)c1c(C)cccc1	1.8547434	2.0754995	-43535.641	-40947.34	-206281.64	-183842.44	-143.3098	-74.286819	-11.24267	-9.7182503	11.24267	9.7182503	1.02966	-0.42807001	26.352688	21.018345	389.36496	310.29349	389.36496	310.29349	1	1	0	1	0	0	1	0	2	2	0	6	26	18	2	2	4	4	10	10	7	7	32.211433	25.058651	1.2389013	1.3921472	8	8	0	0	0	16	8	0	0	0	2	2	0	0	0	2.7821934	2.4522195	-2.6748424	-2.2797725	-0.33624497	-0.56033242	0.31047317	0.61995232	2.6223962	2.2670164	-2.5192654	-2.1894598	-0.27668977	-0.46596941	0.30315164	0.70075631	2.7806473	2.3782842	-2.4272974	-1.9935818	-0.16735956	-0.41206786	0.42282993	0.75466013	2.8692265	2.5643148	18.449312	9.7036562	6	1	0.66666669	0.1	0	6	25	18	1	1	9	10	8	2	6	1	0.66666669	0.1	24	11	0	0	7.8199911	7.5604777	6.5981026	5.6648631	5.7426405	4.809401	5.8199911	5.5604777	4.7700558	4.7152143	3.9883912	3.0050812	3.5606601	2.5773504	3.615355	3.5605135	0	0	0	0	0.88883817	1.0085185	0.65841961	0.72640705	8	5	-4.9760909	19.987438	7.2025838	4.0141187	-21.738903	-7.3988876	-19.700735	6.5214858	1.24E-14	2.79E-05	7.63E-06	0	2.51E+10	3.45E+11	-1.4115689	-2.6635847	2.51E+10	3.45E+11	-6.776505	-8.4712286	0.88616526	3.1056345	9.6475105	16.3368	6.6358953	6.3461704	2.0381682	13.920373	-0.80122006	-0.75107515	-0.3277933	-0.3916522	0.017137067	0.089873739	2.3294387	2.0788174	-0.87253428	-0.85420024	-0.20670028	-0.27715388	0.012818459	0.16344237	2.45678	2.1849043	-0.53177094	-0.47890645	-0.17272645	-0.20201433	0.11750613	0.19390401	2.5407503	2.3655367	0.038391538	0.024352735	2.2712932	2.2959795	4.8531961	4.9241247	2.0458338	2.0987177	2.4496663	1.5691592	2.5292358	1.8346711	-2.13416	-1.8587286	0	0	0.95450443	4.2130008	4.1234407	3.881639	-0.99028146	-0.99526489	4.9918432	4.6773944	14	14	1.0562282	1.0305265	2.7624595	3.191117	10	8.1000004	7.1111112	3.4082839	9.1428576	1.9911112	9.0641108	5.5951948	6.368185	2.2441437	8.1070004	1.2599444	5.7721939	1.2556422	2	2	1	1	0	0	2.6059999	1.8789999	-2.3716099	-1.8282	1.6460395	2.0656672	-43733.102	-41061.328	-204047.81	-182549.69	-129.21426	-70.775902	-11.47835	-9.61905	11.47835	9.61905	0.89910001	-0.42188999	4.2099466	3.9064074	0	0.048308071	0.34902626	0.96906394	0.65637058	0	6	0	1	6	1	0	0	0.92064822	0.8926658	-0.92064822	-0.8926658	0.2819618	0.32653949	0.35981977	0.36685961	72.682106	15.004698	0	17.061544	0	0	0	0	10.324173	10.324173	14.708499	14.708499	0	0	8.701313	33.211121	53.552929	36.764713	0	0	0	0	0	13.566921	13.566921	7.7675405	7.7675405	0.74425679	0.68757242	0.46104303	0.6152603	0.11767265	0.14375429	0.25574321	0.31242761	0.538957	0.3847397	0.13807055	0.16867331	134.93634	102.04208	83.588707	91.310295	21.334461	21.334461	46.367134	46.367134	97.714775	57.098915	25.032671	25.032671	0.5	0.40000001	1	0.66666669	1.7841542	1.8891366	-41141.918	-38253.258	-202852.2	-179469.69	-133.39392	-73.368767	-11.35174	-9.7938099	11.35174	9.7938099	0.95958	-0.37024	1710.5793	639.83118	81.923203	222.7169	1643.3862	418.83618	1695.8492	638.10931	1313.8707	279.03186	294.27228	359.04367	102.43633	1.7556747	181.30348	148.40921	181.30348	148.40921	4	3	0	0	3.4440377	2.1678233	0	1	0	0	2.4315	1.69322	0	0	7.7454643	7.7454643	23.862217	0	25.385227	25.385227	0	30.233366	0	0	0	0	0	70.572739	113.21043	0	33.326015	33.326015	4.1011801	3.8138299	23.862217	23.862217	0	0	25.385227	25.385227	0	6.37115	0	0	113.21043	70.572739	7.7454643	7.7454643	33.326015	33.326015	3.3014438	1.8932508	0.89190507	1.6978197	0.64687699	0.29544866	37.299999	37.299999	0.68007702	0.72192812	4.1699252	4.321928	2.8566434	2.1508632	6.2384267	6.3392239	181.30348	148.40921	219.03053	187.42935	162.25	135	203.33252	157.06467	0	0	0	0	124.25941	97.059509	14.708499	14.708499	27.133842	27.133842	6.9871283	5.5805168	0.19570442	0.35614181	2.8077829	2.9065828	1.880867	2.1691134	0.79850078	1.0694467	0.4044978	0.3900691	0.19088958	0.15779102	0.057455249	0.047549129	0.007605408	0.004625205	0	0	475.75	435.875	274.5	246	226.375	183.125	216.875	158.75	193.375	128.25	136.5	100.75	62.75	51.875	10.875	24.625	0.5	6.5954528	0.70710677	1.118034	0.5	6.5	0.86602539	0.5	1.2247449	0.70710677	0.5	0.5	-1.8559061	-2.0997777	-1.8369386	-2.0973504	-1.81178	-2.0967	-5.4741316	-5.3786516	-5.405292	-5.3726673	-5.2808924	-5.1760702	1.2388567	1.1370149	217.75	156.375	239.5	206.625	134.625	118.625	50.375	37.875	20	13.375	5.375	4.125	0.75	0.5	0	0	0.092766427	0.079180889	0.024783861	0.026771653	1.4766946	1.176206	1.652871	1.0688057	2.085839	1.1692849	2.3226569	1.4372983	2.5004926	1.7653873	1.5425847	1.8103273	0.78688467	0.85320377	0.99161464	0.083212785	0.90307957	0.55269569	3.0274031	1.9401083	4.3164988	3.12429	4.6579075	4.0044117	4.9049001	4.4140959	5.3380637	5.0327959	6.6519485	4.9722948	0	0	1.2645897	1.2842474	343.88626	274.18784	434.875	352.125	727.875	636.875	349.625	327.375	148.375	135.25	54.375	41.625	21	14.5	5.375	4.25	0.75	0.5	0	0	510.125	480.5	110.125	120.75	13.75	16.625	4	3.75	1	1.125	0	0.125	0	0	144.21399	136.14999	158	114	7	12	36	46
Capryllic acid	3-methylbenzoic acid	No	OP	O=C(O)CCCCCCC	O=C(O)c1cc(C)ccc1	1.8547434	2.3457303	-43535.641	-40948.426	-206281.64	-180549.94	-143.3098	-75.372688	-11.24267	-9.7344103	11.24267	9.7344103	1.02966	-0.41685	26.352688	21.018345	389.36496	317.61407	389.36496	317.61407	1	1	0	1	0	0	1	0	2	2	0	6	26	18	2	2	4	4	10	10	7	7	32.211433	25.058651	1.2389013	1.3921472	8	8	0	0	0	16	8	0	0	0	2	2	0	0	0	2.7821934	2.3725212	-2.6748424	-2.2788603	-0.33624497	-0.58781713	0.31047317	0.63755804	2.6223962	2.2490211	-2.5192654	-2.1679499	-0.27668977	-0.49177468	0.30315164	0.69904935	2.7806473	2.3768134	-2.4272974	-1.9890242	-0.16735956	-0.41819134	0.42282993	0.77312249	2.8692265	2.5513504	18.449312	9.7036562	6	1	0.66666669	0.1	0	6	25	18	1	1	9	10	8	2	6	1	0.66666669	0.1	24	11	0	0	7.8199911	7.5604777	6.5981026	5.6648631	5.7426405	4.809401	5.8199911	5.5604777	4.7700558	4.6983771	3.9883912	2.9990981	3.5606601	2.5713673	3.615355	3.5436769	0	0	0	0	0.88883817	0.9928897	0.65841961	0.72640705	8	5	-4.9760909	7.792253	7.2025838	3.9879444	-21.738903	-11.523096	-19.700735	-5.6796594	1.24E-14	-1.23E-14	7.63E-06	0	2.51E+10	8.05E+10	-1.4115689	-2.7728186	2.51E+10	8.05E+10	-6.776505	-9.4918451	0.88616526	3.0237281	9.6475105	11.097814	6.6358953	6.4602399	2.0381682	5.8434367	-0.80122006	-0.75899488	-0.3277933	-0.41007844	0.017137067	0.10367339	2.3294387	2.0669293	-0.87253428	-0.85414499	-0.20670028	-0.29831246	0.012818459	0.1732959	2.45678	2.1786354	-0.53177094	-0.47910434	-0.17272645	-0.21368495	0.11750613	0.20724915	2.5407503	2.3551476	0.038391538	0.017204659	2.2712932	2.2947936	4.8531961	4.9187646	2.0458338	2.0916965	2.4496663	1.5755579	2.5292358	1.8365581	-2.13416	-1.85755	0	0	0.95450443	4.2130013	4.1234407	3.881639	-0.99028146	-0.99534577	4.9918432	4.6698728	14	14	1.0562282	1.03008	2.7624595	3.2013936	10	8.1000004	7.1111112	3.4082839	9.1428576	2.2857144	9.0641108	5.5951948	6.368185	2.2441437	8.1070004	1.4463648	5.7721939	1.2556422	2	2	1	1	0	0	2.6059999	1.918	-2.3716099	-1.8282	1.6460395	2.2537937	-43733.102	-41063.898	-204047.81	-179690.89	-129.21426	-73.346039	-11.47835	-9.6451597	11.47835	9.6451597	0.89910001	-0.52237999	4.2099466	3.902669	0	0.048308071	0.26179397	0.96906394	0.74254757	0	6	0	1	6	1	0	0	0.92064822	0.89071107	-0.92064822	-0.89071107	0.2819618	0.32697934	0.35981977	0.36767191	72.682106	15.004698	0	17.061544	0	0	0	0	10.324173	10.324173	14.708499	14.708499	0	0	8.701313	45.466026	53.552929	24.509808	0	0	0	0	0	13.566921	13.566921	7.7675405	7.7675405	0.74425679	0.68757242	0.46104303	0.6152603	0.11767265	0.14375429	0.25574321	0.31242761	0.538957	0.3847397	0.13807055	0.16867331	134.93634	102.04208	83.588707	91.310295	21.334461	21.334461	46.367134	46.367134	97.714775	57.098915	25.032671	25.032671	0.5	0.40000001	1	0.66666669	1.7841542	2.2536807	-41141.918	-38255.441	-202852.2	-176494	-133.39392	-75.553513	-11.35174	-9.8126602	11.35174	9.8126602	0.95958	-0.49136001	1710.5793	729.58112	81.923203	190.58623	1643.3862	540.57526	1695.8492	728.00079	1313.8707	212.19759	294.27228	515.80316	102.43633	1.5804119	181.30348	148.40921	181.30348	148.40921	4	3	0	0	3.4440377	2.3148773	0	1	0	0	2.4315	1.69322	0	0	7.7454643	7.7454643	23.862217	0	25.385227	25.385227	0	30.233366	0	0	0	0	0	70.572739	113.21043	0	33.326015	33.326015	4.1011801	3.8138299	23.862217	23.862217	0	0	25.385227	25.385227	0	6.37115	0	0	113.21043	70.572739	7.7454643	7.7454643	33.326015	33.326015	3.3014438	2.249748	0.89190507	1.4591824	0.64687699	0.29509166	37.299999	37.299999	0.68007702	0.72192812	4.1699252	4.321928	2.8566434	2.2245147	6.2384267	6.3255587	181.30348	148.40921	219.03053	187.42935	162.25	137.125	203.33252	160.46295	0	0	0	0	124.25941	97.059509	14.708499	14.708499	27.133842	27.133842	6.9871283	5.4185605	0.19570442	0.24381192	2.8077829	2.8977411	1.880867	2.0171468	0.79850078	1.1084774	0.4044978	0.46454155	0.19088958	0.19880664	0.057455249	0.048538003	0.007605408	0.005392788	0	0	475.75	426.125	274.5	243.125	226.375	188.125	216.875	166.625	193.375	148	136.5	105.625	62.75	55.625	10.875	28.5	0.5	0.5	0.70710677	6.5	0.5	6.5192022	0.86602539	1.118034	1.2247449	0.5	0.5	0.70710677	-1.8559061	-2.0585947	-1.8369386	-2.0443769	-1.81178	-2.033746	-5.4741316	-5.2037349	-5.405292	-5.1845617	-5.2808924	-5.1748896	1.2388567	1.1645131	217.75	179	239.5	214.125	134.625	140.375	50.375	46.75	20	17.25	5.375	3.875	0.75	0.625	0	0	0.092766427	0.095016614	0.024783861	0.023255814	1.4766946	1.2504904	1.652871	1.1990354	2.085839	1.3696629	2.3226569	1.6648248	2.5004926	1.8764578	1.5425847	1.6103327	0.78688467	0.91204768	0.99161464	0.55457705	0.90307957	0.66302377	3.0274031	2.1146455	4.3164988	3.0531223	4.6579075	3.6885462	4.9049001	4.0723929	5.3380637	5.2195187	6.6519485	5.391602	0	0	1.2645897	1.2614437	343.88626	284.19815	434.875	358.5	727.875	662.5	349.625	344	148.375	155.25	54.375	50.625	21	17.875	5.375	3.875	0.75	0.625	0	0	510.125	483.5	110.125	129.875	13.75	14.875	4	3.875	1	0.625	0	0	0	0	144.21399	136.14999	158	117	7	11	36	46
Capryllic acid	4-methylbenzoic acid	No	OP	O=C(O)CCCCCCC	O=C(O)c1ccc(C)cc1	1.8547434	2.7964301	-43535.641	-40948.895	-206281.64	-179797.78	-143.3098	-75.838829	-11.24267	-9.8258801	11.24267	9.8258801	1.02966	-0.46404999	26.352688	21.018345	389.36496	320.60037	389.36496	320.60037	1	1	0	1	0	0	1	0	2	2	0	6	26	18	2	2	4	4	10	10	7	7	32.211433	25.058651	1.2389013	1.3921472	8	8	0	0	0	16	8	0	0	0	2	2	0	0	0	2.7821934	2.3101141	-2.6748424	-2.27864	-0.33624497	-0.60994148	0.31047317	0.6534192	2.6223962	2.2438807	-2.5192654	-2.1616442	-0.27668977	-0.51458442	0.30315164	0.71033216	2.7806473	2.3764119	-2.4272974	-1.9878585	-0.16735956	-0.42967278	0.42282993	0.79046726	2.8692265	2.5476093	18.449312	9.7036562	6	1	0.66666669	0.1	0	6	25	18	1	1	9	10	8	2	6	1	0.66666669	0.1	24	11	0	0	7.8199911	7.5604777	6.5981026	5.6648631	5.7426405	4.809401	5.8199911	5.5604777	4.7700558	4.6983771	3.9883912	2.9990981	3.5606601	2.5713673	3.615355	3.5436769	0	0	0	0	0.88883817	0.99926603	0.65841961	0.72640705	8	6	-4.9760909	7.6625547	7.2025838	4.0178943	-21.738903	-11.703471	-19.700735	-5.8218293	1.24E-14	4.68E-14	7.63E-06	0	2.51E+10	1.30E+10	-1.4115689	-2.8278949	2.51E+10	1.30E+10	-6.776505	-9.5515213	0.88616526	2.993613	9.6475105	11.088458	6.6358953	6.4728765	2.0381682	5.8816419	-0.80122006	-0.76092237	-0.3277933	-0.42253673	0.017137067	0.10562832	2.3294387	2.061069	-0.87253428	-0.8541218	-0.20670028	-0.30489099	0.012818459	0.17916173	2.45678	2.1751938	-0.53177094	-0.47876453	-0.17272645	-0.22336918	0.11750613	0.21619597	2.5407503	2.349946	0.038391538	0.014920024	2.2712932	2.2947257	4.8531961	4.9204535	2.0458338	2.0932884	2.4496663	1.5752028	2.5292358	1.8361248	-2.13416	-1.8569556	0	0	0.95450443	4.2130013	4.1234407	3.881639	-0.99028146	-0.99534994	4.9918432	4.6694822	14	14	1.0562282	1.030057	2.7624595	3.2019267	10	8.1000004	7.1111112	3.4082839	9.1428576	2.2857144	9.0641108	5.5951948	6.368185	2.2441437	8.1070004	1.4463648	5.7721939	1.2556422	2	2	1	1	0	0	2.6059999	1.881	-2.3716099	-1.8282	1.6460395	2.3255525	-43733.102	-41064.078	-204047.81	-178928.86	-129.21426	-73.524628	-11.47835	-9.7383804	11.47835	9.7383804	0.89910001	-0.59603	4.2099466	3.902669	0	0.048308071	0.17459813	0.96906394	0.8294971	0	6	0	1	6	1	0	0	0.92064822	0.89049762	-0.92064822	-0.89049762	0.2819618	0.32704854	0.35981977	0.36776012	72.682106	15.004698	0	17.061544	0	0	0	0	10.324173	10.324173	14.708499	14.708499	0	0	8.701313	43.257484	53.552929	26.718348	0	0	0	0	0	13.566921	13.566921	7.7675405	7.7675405	0.74425679	0.68757242	0.46104303	0.6152603	0.11767265	0.14375429	0.25574321	0.31242761	0.538957	0.3847397	0.13807055	0.16867331	134.93634	102.04208	83.588707	91.310295	21.334461	21.334461	46.367134	46.367134	97.714775	57.098915	25.032671	25.032671	0.5	0.5	1	1	1.7841542	2.6035209	-41141.918	-38255.641	-202852.2	-175803.05	-133.39392	-75.754318	-11.35174	-9.8654499	11.35174	9.8654499	0.95958	-0.52181	1710.5793	773.37054	81.923203	134.75313	1643.3862	640.19769	1695.8492	771.79022	1313.8707	252.89268	294.27228	518.8974	102.43633	1.5804119	181.30348	148.40921	181.30348	148.40921	4	3	0	0	3.4440377	2.3833344	0	1	0	0	2.4315	1.69322	0	0	7.7454643	7.7454643	23.862217	0	25.385227	25.385227	0	30.233366	0	0	0	0	0	70.572739	113.21043	0	33.326015	33.326015	4.1011801	3.8138299	23.862217	23.862217	0	0	25.385227	25.385227	0	6.37115	0	0	113.21043	70.572739	7.7454643	7.7454643	33.326015	33.326015	3.3014438	2.4158368	0.89190507	1.2841228	0.64687699	0.29508856	37.299999	37.299999	0.68007702	0.72192812	4.1699252	4.321928	2.8566434	2.3442218	6.2384267	6.3056221	181.30348	148.40921	219.03053	187.42935	162.25	136.25	203.33252	159.22061	0	0	0	0	124.25941	97.059509	14.708499	14.708499	27.133842	27.133842	6.9871283	5.8408322	0.19570442	0.2500667	2.8077829	2.9188821	1.880867	2.0845656	0.79850078	1.1145234	0.4044978	0.45748779	0.19088958	0.19994889	0.057455249	0.043704011	0.007605408	0.007484135	0	0	475.75	432.375	274.5	246.25	226.375	187.75	216.875	165.625	193.375	146.875	136.5	107.5	62.75	59.75	10.875	30.25	0.5	0.5	0.70710677	6.5	0.5	6.5192022	0.86602539	1	1.2247449	0.5	0.5	1.118034	-1.8559061	-2.0467517	-1.8369386	-2.0392938	-1.81178	-2.0254707	-5.4741316	-5.25459	-5.405292	-5.2545552	-5.2808924	-5.1517811	1.2388567	1.1657606	217.75	186.75	239.5	220.75	134.625	140.5	50.375	46.625	20	16.875	5.375	3.25	0.75	0.875	0	0	0.092766427	0.095872171	0.024783861	0.020377358	1.4766946	1.2561911	1.652871	1.2327484	2.085839	1.5230179	2.3226569	1.818468	2.5004926	2.0462432	1.5425847	1.5046934	0.78688467	0.83231711	0.99161464	0.59155208	0.90307957	0.71614516	3.0274031	2.1535623	4.3164988	3.2272201	4.6579075	3.9904416	4.9049001	4.3184867	5.3380637	5.2282104	6.6519485	5.6099572	0	0	1.2645897	1.2577461	343.88626	283.44354	434.875	356.5	727.875	671.125	349.625	351.5	148.375	154.625	54.375	50.375	21	18	5.375	3.375	0.75	0.875	0	0	510.125	484.375	110.125	130.75	13.75	14.125	4	3.75	1	1.125	0	0.125	0	0	144.21399	136.14999	158	120	7	11	36	46
Capryllic acid	2-nitrobenzamide	No	OP	O=C(O)CCCCCCC	O=[N+]([O-])c1c(C(=O)N)cccc1	1.8547434	6.6256027	-43535.641	-54203.668	-206281.64	-251577.67	-143.3098	-6.9549298	-11.24267	-10.74602	11.24267	10.74602	1.02966	-1.1318901	26.352688	20.926758	389.36496	322.53464	389.36496	322.53464	1	1	0	1	0	0	1	0	2	1	0	6	26	18	2	1	4	2	10	12	7	7	32.211433	33.142502	1.2389013	1.8412502	8	7	0	0	0	16	6	0	0	2	2	3	0	0	0	2.7821934	2.5854459	-2.6748424	-2.1676178	-0.33624497	-0.58470666	0.31047317	0.64413494	2.6223962	2.2776952	-2.5192654	-2.4576108	-0.27668977	-0.50321871	0.30315164	0.70968896	2.7806473	2.3234222	-2.4272974	-1.8986244	-0.16735956	-0.43669635	0.42282993	0.78885633	2.8692265	2.5275078	18.449312	8.1132421	6	2	0.66666669	0.16666667	0	6	25	18	1	2	9	12	8	2	6	2	0.66666669	0.16666667	24	10	0	0	7.8199911	9.1378279	6.5981026	6.0587096	5.7426405	3.809401	5.8199911	4.5604777	4.7700558	5.6258979	3.9883912	3.1589048	3.5606601	2.0773504	3.615355	2.9831634	0	0	0	0	0.88883817	1.1898729	0.65841961	0.86057937	8	5	-4.9760909	14.293278	7.2025838	5.4124789	-21.738903	-16.835554	-19.700735	-5.8081474	1.24E-14	0.000129204	7.63E-06	0	2.51E+10	2.29E+09	-1.4115689	-3.4751968	2.51E+10	2.29E+09	-6.776505	-17.98315	0.88616526	3.9738874	9.6475105	12.146917	6.6358953	10.71493	2.0381682	11.027407	-0.80122006	-0.8160646	-0.3277933	-0.44559866	0.017137067	0.090237387	2.3294387	2.1032467	-0.87253428	-1.3703469	-0.20670028	-0.27061343	0.012818459	0.16303998	2.45678	2.1583867	-0.53177094	-0.49122706	-0.17272645	-0.20506467	0.11750613	0.22058716	2.5407503	2.3523178	0.038391538	0.044073656	2.2712932	4.7687407	4.8531961	7.1835566	2.0458338	2.3787475	2.4496663	1.1213793	2.5292358	1.1213793	-2.13416	-1.890115	0	0	0.95450443	5.4585238	4.1234407	4.2686186	-0.99028146	0	4.9918432	14	14	14	1.0562282	1	2.7624595	0	10	10.083333	7.1111112	4.296875	9.1428576	2.4930749	9.0641108	6.4012899	6.368185	2.5998101	8.1070004	1.4517874	5.7721939	1.3868449	2	5	1	2	0	0	2.6059999	0.78200001	-2.3716099	-2.4272299	1.6460395	6.4592452	-43733.102	-54342.645	-204047.81	-249873.31	-129.21426	3.5044701	-11.47835	-10.57882	11.47835	10.57882	0.89910001	-1.26643	4.2099466	4.1123996	1	0.048308071	0.49915338	0.96906394	0.57900065	0	6	0	1	6	2	0	0	0.92064822	1.308681	-0.92064822	-1.308681	0.2819618	0.21652886	0.35981977	0.27942193	72.682106	12.254904	0	21.089579	0	2.2085397	0	17.238026	10.324173	0	14.708499	19.649082	0	0	8.701313	12.254904	53.552929	24.509808	0	0	0	0	0	13.566921	47.497971	7.7675405	6.6511192	0.74425679	0.54823142	0.46104303	0.5565449	0.11767265	0.33148324	0.25574321	0.45176858	0.538957	0.44345507	0.13807055	0.12028533	134.93634	89.555756	83.588707	90.913803	21.334461	54.14909	46.367134	73.798172	97.714775	72.440132	25.032671	19.649082	0.5	0.40000001	1	0.66666669	1.7841542	6.2563767	-41141.918	-48984.035	-202852.2	-243008.92	-133.39392	-19.508221	-11.35174	-10.04003	11.35174	10.04003	0.95958	-1.21279	1710.5793	851.1109	81.923203	408.85794	1643.3862	474.26108	1695.8492	819.10278	1313.8707	407.45297	294.27228	407.30618	102.43633	36.351753	181.30348	163.35393	181.30348	163.35393	4	3	0	1	3.4440377	2.2633994	0	1	0	0.083333336	2.4315	0.69370002	0	32.897186	7.7454643	12.344399	23.862217	0	25.385227	50.935009	0	27.047791	0	0	0	0	0	70.572739	113.21043	0	33.326015	2.7567475	4.1011801	4.1614299	23.862217	30.947832	0	0	25.385227	50.935009	0	3.185575	0	35.653934	113.21043	70.572739	7.7454643	5.2587838	33.326015	0	3.3014438	1.9847109	0.89190507	1.6159436	0.64687699	0.41666481	37.299999	88.910004	0.68007702	0.65002245	4.1699252	4.5849624	2.8566434	2.2819316	6.2384267	6.8899331	181.30348	163.35393	219.03053	193.05133	162.25	139.625	203.33252	166.9099	0	13.566921	0	17.742489	124.25941	76.170105	14.708499	46.880581	27.133842	31.30941	6.9871283	5.0558538	0.19570442	0.123343	2.8077829	2.9921572	1.880867	2.4681861	0.79850078	1.6658821	0.4044978	0.87965935	0.19088958	0.38592207	0.057455249	0.1280261	0.007605408	0.044424273	0	0.010351541	475.75	428.5	274.5	229.875	226.375	165.25	216.875	140	193.375	117.25	136.5	91.75	62.75	54	10.875	27.625	0.5	1.8708287	0.70710677	0.5	0.5	1.5	0.86602539	0.70710677	1.2247449	0.5	0.5	0.5	-1.8559061	-2.2940843	-1.8369386	-2.2879503	-1.81178	-2.2837274	-5.4741316	-6.5603542	-5.405292	-6.4750438	-5.2808924	-6.4028258	1.2388567	1.168588	217.75	160.875	239.5	221.625	134.625	192.75	50.375	84.375	20	29.5	5.375	10.25	0.75	3.75	0	0.875	0.092766427	0.22163388	0.024783861	0.08392857	1.4766946	1.5142655	1.652871	1.5502462	2.085839	1.7583662	2.3226569	2.0697594	2.5004926	2.3855202	1.5425847	2.4948964	0.78688467	1.5629469	0.99161464	0.85627556	0.90307957	0.60167998	3.0274031	1.5141116	4.3164988	2.1461599	4.6579075	2.6936998	4.9049001	3.3766644	5.3380637	4.0972476	6.6519485	5.150949	0	4.9618278	1.2645897	1.2784475	343.88626	294.98669	434.875	377.125	727.875	801.875	349.625	509.625	148.375	278	54.375	108.25	21	36.625	5.375	11.75	0.75	3.75	0	0.875	510.125	641	110.125	288	13.75	85.25	4	23.875	1	7.125	0	1.5	0	0	144.21399	166.136	158	188	7	16	36	56
Capryllic acid	3-nitrobenzamide	No	OP	O=C(O)CCCCCCC	O=[N+]([O-])c1cc(C(=O)N)ccc1	1.8547434	1.6988782	-43535.641	-54207.766	-206281.64	-243884.5	-143.3098	-11.21342	-11.24267	-10.84908	11.24267	10.84908	1.02966	-1.3331	26.352688	20.926758	389.36496	323.77954	389.36496	323.77954	1	1	0	1	0	0	1	0	2	1	0	6	26	18	2	1	4	2	10	12	7	7	32.211433	33.142502	1.2389013	1.8412502	8	7	0	0	0	16	6	0	0	2	2	3	0	0	0	2.7821934	2.4419808	-2.6748424	-2.173847	-0.33624497	-0.62150639	0.31047317	0.67570043	2.6223962	2.25317	-2.5192654	-2.4579301	-0.27668977	-0.55475259	0.30315164	0.71831417	2.7806473	2.3223822	-2.4272974	-1.8940754	-0.16735956	-0.46047983	0.42282993	0.82815611	2.8692265	2.5200059	18.449312	8.1132421	6	2	0.66666669	0.16666667	0	6	25	18	1	2	9	12	8	2	6	2	0.66666669	0.16666667	24	10	0	0	7.8199911	9.1378279	6.5981026	6.0587096	5.7426405	3.809401	5.8199911	4.5604777	4.7700558	5.6090608	3.9883912	3.1529217	3.5606601	2.0713673	3.615355	2.9663265	0	0	0	0	0.88883817	1.1782695	0.65841961	0.86057937	8	6	-4.9760909	24.679375	7.2025838	5.3885832	-21.738903	-0.70969123	-19.700735	8.9730453	1.24E-14	4.72E-14	7.63E-06	0	2.51E+10	2.36E+12	-1.4115689	-2.6661816	2.51E+10	2.36E+12	-6.776505	-14.872872	0.88616526	3.9061027	9.6475105	7.9298868	6.6358953	6.411644	2.0381682	9.6827364	-0.80122006	-0.81673664	-0.3277933	-0.45229775	0.017137067	0.10782415	2.3294387	2.0880406	-0.87253428	-1.3703321	-0.20670028	-0.30003044	0.012818459	0.17246847	2.45678	2.1528516	-0.53177094	-0.49124217	-0.17272645	-0.21768905	0.11750613	0.22797954	2.5407503	2.3436308	0.038391538	0	2.2712932	4.8324347	4.8531961	7.4588933	2.0458338	2.7959349	2.4496663	1.0204688	2.5292358	1.0204688	-2.13416	-1.8200525	0	0	0.95450443	5.452817	4.1234407	4.2678523	-0.99028146	0	4.9918432	14	14	14	1.0562282	1	2.7624595	0	10	10.083333	7.1111112	4.296875	9.1428576	2.7777777	9.0641108	6.4012899	6.368185	2.5998101	8.1070004	1.6175778	5.7721939	1.3868449	2	5	1	2	0	0	2.6059999	0.82099998	-2.3716099	-2.4272299	1.6460395	4.3118911	-43733.102	-54342.438	-204047.81	-242604.73	-129.21426	3.4693201	-11.47835	-10.63514	11.47835	10.63514	0.89910001	-1.46163	4.2099466	4.1086617	1	0.048308071	0.24669982	0.96906394	0.75330019	0	6	0	1	6	2	0	0	0.92064822	1.2539902	-0.92064822	-1.2539902	0.2819618	0.21679081	0.35981977	0.2917538	72.682106	26.718348	0	21.089579	0	0	0	17.238026	10.324173	12.949531	14.708499	6.6995511	0	0	8.701313	12.254904	53.552929	12.254904	0	0	0	0	0	13.566921	47.497971	7.7675405	6.6511192	0.74425679	0.54823142	0.46104303	0.48152435	0.11767265	0.33148324	0.25574321	0.45176858	0.538957	0.51847565	0.13807055	0.12028533	134.93634	89.555756	83.588707	78.658897	21.334461	54.14909	46.367134	73.798172	97.714775	84.69503	25.032671	19.649082	0.5	0.5	1	1	1.7841542	1.7068863	-41141.918	-48986.438	-202852.2	-236079.95	-133.39392	-22.33033	-11.35174	-10.13313	11.35174	10.13313	0.95958	-1.4018	1710.5793	1092.3618	81.923203	269.48547	1643.3862	822.8764	1695.8492	1092.3618	1313.8707	646.61633	294.27228	445.74557	102.43633	0	181.30348	163.35393	181.30348	163.35393	4	3	0	1	3.4440377	2.5641971	0	1	0	0.83333331	2.4315	0.69370002	0	32.897186	7.7454643	12.344399	23.862217	0	25.385227	50.935009	0	27.047791	0	0	0	0	0	70.572739	113.21043	0	33.326015	2.7567475	4.1011801	4.1614299	23.862217	30.947832	0	0	25.385227	50.935009	0	3.185575	0	35.653934	113.21043	70.572739	7.7454643	5.2587838	33.326015	0	3.3014438	2.1412246	0.89190507	1.5986793	0.64687699	0	37.299999	88.910004	0.68007702	0.65002245	4.1699252	4.5849624	2.8566434	2.4735358	6.2384267	6.8644905	181.30348	163.35393	219.03053	193.05133	162.25	141	203.33252	166.01479	0	13.566921	0	17.742489	124.25941	76.170105	14.708499	46.880581	27.133842	31.30941	6.9871283	3.694813	0.19570442	0.1511718	2.8077829	3.0448763	1.880867	2.6669593	0.79850078	1.9885854	0.4044978	0.75326246	0.19088958	0.33807263	0.057455249	0.13816914	0.007605408	0.053839933	0	0.010915558	475.75	475.625	274.5	274.75	226.375	193.25	216.875	153	193.375	122.875	136.5	99.375	62.75	74.375	10.875	50.125	0.5	0.5	0.70710677	0.5	0.5	0.70710677	0.86602539	0.5	1.2247449	0.70710677	0.5	0.5	-1.8559061	-2.3575728	-1.8369386	-2.3566287	-1.81178	-2.3411868	-5.4741316	-6.4468808	-5.405292	-6.4282165	-5.2808924	-6.37819	1.2388567	1.1805631	217.75	194.25	239.5	262.125	134.625	204.875	50.375	71.375	20	27.5	5.375	10.875	0.75	4.125	0	0.875	0.092766427	0.17464425	0.024783861	0.080065362	1.4766946	0.57567871	1.652871	0.5267629	2.085839	0.5408482	2.3226569	0.61664093	2.5004926	0.73467475	1.5425847	0.62274456	0.78688467	0.22062442	0.99161464	0.32326806	0.90307957	0.50560689	3.0274031	0.78861183	4.3164988	1.1112779	4.6579075	2.2359369	4.9049001	3.1721296	5.3380637	4.4620953	6.6519485	4.9775376	0	5.9688025	1.2645897	1.2664576	343.88626	298.47034	434.875	378	727.875	851.875	349.625	552.25	148.375	288	54.375	93.125	21	33.75	5.375	12.25	0.75	4.125	0	0.875	510.125	657.625	110.125	290.125	13.75	83.125	4	21.75	1	6.25	0	1.375	0	0	144.21399	166.136	158	197	7	15	36	56
Capryllic acid	4-nitrobenzamide	No	OP	O=C(O)CCCCCCC	O=[N+]([O-])c1ccc(C(=O)N)cc1	1.8547434	4.8000274	-43535.641	-54207.488	-206281.64	-241813.5	-143.3098	-10.93392	-11.24267	-10.79514	11.24267	10.79514	1.02966	-1.4876699	26.352688	20.926758	389.36496	324.35437	389.36496	324.35437	1	1	0	1	0	0	1	0	2	1	0	6	26	18	2	1	4	2	10	12	7	7	32.211433	33.142502	1.2389013	1.8412502	8	7	0	0	0	16	6	0	0	2	2	3	0	0	0	2.7821934	2.3313606	-2.6748424	-2.1757815	-0.33624497	-0.64740723	0.31047317	0.69959992	2.6223962	2.2460606	-2.5192654	-2.4579799	-0.27668977	-0.56862271	0.30315164	0.73025155	2.7806473	2.3220718	-2.4272974	-1.8926876	-0.16735956	-0.48018011	0.42282993	0.85949534	2.8692265	2.5178497	18.449312	8.1132421	6	2	0.66666669	0.16666667	0	6	25	18	1	2	9	12	8	2	6	2	0.66666669	0.16666667	24	10	0	0	7.8199911	9.1378279	6.5981026	6.0587096	5.7426405	3.809401	5.8199911	4.5604777	4.7700558	5.6090608	3.9883912	3.1529217	3.5606601	2.0713673	3.615355	2.9663265	0	0	0	0	0.88883817	1.1761841	0.65841961	0.86057937	8	7	-4.9760909	30.504381	7.2025838	5.3559251	-21.738903	5.5444455	-19.700735	15.26415	1.24E-14	9.53E-15	7.63E-06	0	2.51E+10	7.41E+09	-1.4115689	-2.7887733	2.51E+10	7.41E+09	-6.776505	-15.445604	0.88616526	3.9600785	9.6475105	7.9010439	6.6358953	5.9242277	2.0381682	9.7197046	-0.80122006	-0.81670791	-0.3277933	-0.4464919	0.017137067	0.11016829	2.3294387	2.0816998	-0.87253428	-1.37033	-0.20670028	-0.30069253	0.012818459	0.17799145	2.45678	2.1499765	-0.53177094	-0.49113113	-0.17272645	-0.22696163	0.11750613	0.23406	2.5407503	2.3393211	0.038391538	0	2.2712932	4.8434176	4.8531961	7.5103564	2.0458338	2.8808727	2.4496663	1.0043944	2.5292358	1.0043944	-2.13416	-1.8078282	0	0	0.95450443	5.4564285	4.1234407	4.2683372	-0.99028146	0	4.9918432	14	14	14	1.0562282	1	2.7624595	0	10	10.083333	7.1111112	4.296875	9.1428576	2.7777777	9.0641108	6.4012899	6.368185	2.5998101	8.1070004	1.6175778	5.7721939	1.3868449	2	5	1	2	0	0	2.6059999	0.78399998	-2.3716099	-2.4272299	1.6460395	4.4349551	-43733.102	-54344.547	-204047.81	-240511.95	-129.21426	1.3591599	-11.47835	-10.57996	11.47835	10.57996	0.89910001	-1.35111	4.2099466	4.1086617	1	0.048308071	0.13974147	0.96906394	0.86025852	0	6	0	1	6	2	0	0	0.92064822	1.2364148	-0.92064822	-1.2364148	0.2819618	0.21931531	0.35981977	0.29590288	72.682106	26.718348	0	21.089579	0	0	0	17.238026	10.324173	12.949531	14.708499	6.6995511	0	0	8.701313	24.509808	53.552929	0	0	0	0	0	0	13.566921	47.497971	7.7675405	6.6511192	0.74425679	0.54823142	0.46104303	0.48152435	0.11767265	0.33148324	0.25574321	0.45176858	0.538957	0.51847565	0.13807055	0.12028533	134.93634	89.555756	83.588707	78.658897	21.334461	54.14909	46.367134	73.798172	97.714775	84.69503	25.032671	19.649082	0.5	0.42857143	1	0.75	1.7841542	4.4665523	-41141.918	-48985.449	-202852.2	-233897.09	-133.39392	-21.339161	-11.35174	-10.20824	11.35174	10.20824	0.95958	-1.60325	1710.5793	1222.7729	81.923203	170.87209	1643.3862	1051.9009	1695.8492	1222.7729	1313.8707	352.40723	294.27228	870.36572	102.43633	0	181.30348	163.35393	181.30348	163.35393	4	4	0	1	3.4440377	2.7129455	0	1	0	0.083333336	2.4315	0.69370002	0	32.897186	7.7454643	12.344399	23.862217	0	25.385227	50.935009	0	27.047791	0	0	0	0	0	70.572739	113.21043	0	33.326015	2.7567475	4.1011801	4.1614299	23.862217	30.947832	0	0	25.385227	50.935009	0	3.185575	0	35.653934	113.21043	70.572739	7.7454643	5.2587838	33.326015	0	3.3014438	2.401618	0.89190507	1.3493451	0.64687699	0	37.299999	88.910004	0.68007702	0.65002245	4.1699252	4.5849624	2.8566434	2.6133058	6.2384267	6.8320513	181.30348	163.35393	219.03053	193.05133	162.25	141.25	203.33252	164.69667	0	13.566921	0	17.742489	124.25941	76.170105	14.708499	46.880581	27.133842	31.30941	6.9871283	3.5784836	0.19570442	0.16889441	2.8077829	3.1004405	1.880867	2.827431	0.79850078	2.2697856	0.4044978	0.70395321	0.19088958	0.27885354	0.057455249	0.09179344	0.007605408	0.040896963	0	0.007388825	475.75	465.875	274.5	272.5	226.375	188.875	216.875	143.25	193.375	110.375	136.5	86.625	62.75	71.375	10.875	52.5	0.5	0.5	0.70710677	0.5	0.5	1	0.86602539	0.5	1.2247449	0.5	0.5	0.70710677	-1.8559061	-2.3218033	-1.8369386	-2.3133585	-1.81178	-2.3071356	-5.4741316	-6.5177035	-5.405292	-6.3663292	-5.2808924	-6.2670679	1.2388567	1.180208	217.75	196.25	239.5	284.5	134.625	231.75	50.375	61.625	20	22.25	5.375	7	0.75	2.875	0	0.75	0.092766427	0.1482462	0.024783861	0.05322862	1.4766946	0.46934873	1.652871	0.40426195	2.085839	0.34260961	2.3226569	0.26820734	2.5004926	0.24410039	1.5425847	0.33411768	0.78688467	0.30066925	0.99161464	0.34473112	0.90307957	0.38709337	3.0274031	0.38656434	4.3164988	0.47702849	4.6579075	1.8248966	4.9049001	3.3124638	5.3380637	5.7887697	6.6519485	6.4371548	0	6.2822728	1.2645897	1.2640395	343.88626	297.06348	434.875	375.5	727.875	879	349.625	598.375	148.375	310.875	54.375	80.875	21	28	5.375	7.625	0.75	2.875	0	0.75	510.125	682.75	110.125	313.875	13.75	79.125	4	19.25	1	5.75	0	0.625	0	0	144.21399	166.136	158	206	7	15	36	56
Capryllic acid	2-hydroxybenzamide	No	OP	O=C(O)CCCCCCC	O=C(N)c1c(O)cccc1	1.8547434	3.8896804	-43535.641	-42444.27	-206281.64	-186099.22	-143.3098	-62.451	-11.24267	-9.2981997	11.24267	9.2981997	1.02966	-0.26249	26.352688	19.691551	389.36496	304.73099	389.36496	304.73099	1	1	0	1	0	0	1	0	2	2	0	6	26	17	2	2	4	4	10	10	7	6	32.211433	28.183899	1.2389013	1.6578765	8	7	0	0	0	16	7	0	0	1	2	2	0	0	0	2.7821934	2.4522195	-2.6748424	-2.2027767	-0.33624497	-0.65055907	0.31047317	0.69603491	2.6223962	2.2059813	-2.5192654	-2.4557157	-0.27668977	-0.58408511	0.30315164	0.73457515	2.7806473	2.3302615	-2.4272974	-1.8849934	-0.16735956	-0.47917178	0.42282993	0.85186768	2.8692265	2.5167747	18.449312	7.950449	6	1	0.66666669	0.1	0	6	25	17	1	1	9	10	8	2	6	1	0.66666669	0.1	24	10	0	0	7.8199911	7.5604777	6.5981026	5.2422132	5.7426405	3.809401	5.8199911	4.5604777	4.7700558	4.7152143	3.9883912	2.7937562	3.5606601	2.0773504	3.615355	2.9831634	0	0	0	0	0.88883817	1.0745387	0.65841961	0.77186263	8	5	-4.9760909	2.1701744	7.2025838	3.8158994	-21.738903	-18.695351	-19.700735	-14.114732	1.24E-14	-9.68E-08	7.63E-06	0	2.51E+10	6.13E+11	-1.4115689	-1.8096623	2.51E+10	6.13E+11	-6.776505	-14.03807	0.88616526	4.2734489	9.6475105	10.281421	6.6358953	8.1955576	2.0381682	4.5806184	-0.80122006	-0.81692779	-0.3277933	-0.45078516	0.017137067	0.11772886	2.3294387	2.0157318	-0.87253428	-1.3703424	-0.20670028	-0.31586617	0.012818459	0.16726157	2.45678	2.1292465	-0.53177094	-0.43142635	-0.17272645	-0.22720179	0.11750613	0.24721609	2.5407503	2.3062906	0.038391538	0.033031844	2.2712932	2.7533557	4.8531961	8.1365528	2.0458338	1.5079808	2.4496663	0.55775636	2.5292358	0.54074097	-2.13416	-1.0849361	0	0	0.95450443	4.4700727	4.1234407	3.7937014	-0.99028146	-0.17911328	4.9918432	7.6611552	14	14	1.0562282	1.6000682	2.7624595	0.11766513	10	8.1000004	7.1111112	3.4082839	9.1428576	1.9911112	9.0641108	5.2554688	6.368185	2.0894046	8.1070004	1.1643749	5.7721939	1.09808	2	3	1	3	0	0	2.6059999	0.53899997	-2.3716099	-1.27505	1.6460395	3.0096235	-43733.102	-42560.477	-204047.81	-185013.75	-129.21426	-61.48032	-11.47835	-9.22682	11.47835	9.22682	0.89910001	-0.25106999	4.2099466	3.7460229	0	0.048308071	0.34968573	0.96906394	0.70147949	0	6	0	1	6	1	0	0	0.92064822	1.1908956	-0.92064822	-1.1908956	0.2819618	0.21159612	0.35981977	0.3071546	72.682106	0	0	27.728603	0	0	0	17.238026	10.324173	10.324173	14.708499	12.949531	0	0	8.701313	24.509808	53.552929	24.509808	0	0	0	0	0	13.566921	13.566921	7.7675405	14.418659	0.74425679	0.64708531	0.46104303	0.53017259	0.11767265	0.19267774	0.25574321	0.35291472	0.538957	0.46982741	0.13807055	0.16023697	134.93634	93.986244	83.588707	77.005196	21.334461	27.98558	46.367134	51.259285	97.714775	68.240334	25.032671	23.273705	0.5	0.40000001	1	0.66666669	1.7841542	3.7320609	-41141.918	-38898.391	-202852.2	-181160.22	-133.39392	-60.322788	-11.35174	-9.3098297	11.35174	9.3098297	0.95958	-0.30709001	1710.5793	631.0509	81.923203	215.16501	1643.3862	431.62714	1695.8492	615.30969	1313.8707	245.57936	294.27228	367.08542	102.43633	18.386112	181.30348	145.24553	181.30348	145.24553	4	3	0	0	3.4440377	2.1451285	0	1	0	0.80000001	2.4315	0.49110001	0	58.282413	7.7454643	5.2587838	23.862217	0	25.385227	0	0	27.047791	0	0	0	0	0	70.572739	113.21043	0	33.326015	5.2434282	4.1011801	3.6624701	23.862217	23.862217	0	25.385227	25.385227	0	0	8.4290028	0	32.897186	113.21043	70.572739	7.7454643	5.2587838	33.326015	0	3.3014438	2.0326231	0.89190507	1.4519049	0.64687699	0.36942244	37.299999	63.32	0.68007702	0.72192812	4.1699252	4.321928	2.8566434	2.1508632	6.2384267	6.3392239	181.30348	145.24553	219.03053	177.67151	162.25	127.625	203.33252	151.4581	0	13.566921	0	17.742489	124.25941	73.901039	14.708499	12.949531	27.133842	44.876331	6.9871283	4.5806756	0.19570442	0.12456848	2.8077829	3.0559583	1.880867	2.4315512	0.79850078	1.4358132	0.4044978	0.78242755	0.19088958	0.39143828	0.057455249	0.14135075	0.007605408	0.045144577	0	0.010051499	475.75	376.75	274.5	211.125	226.375	154	216.875	135.75	193.375	117.625	136.5	95.25	62.75	53.125	10.875	23.5	0.5	0.5	0.70710677	0.5	0.5	0.70710677	0.86602539	0.5	1.2247449	0.70710677	0.5	0.5	-1.8559061	-2.2211437	-1.8369386	-2.2143619	-1.81178	-2.207124	-5.4741316	-6.5745268	-5.405292	-6.5252652	-5.2808924	-6.4645014	1.2388567	1.1542665	217.75	170.375	239.5	202	134.625	137.5	50.375	64.75	20	27.875	5.375	9.75	0.75	3.375	0	0.875	0.092766427	0.22808442	0.024783861	0.080110498	1.4766946	1.462903	1.652871	1.3723232	2.085839	1.568203	2.3226569	1.8491687	2.5004926	2.0280559	1.5425847	1.9423763	0.78688467	1.0128306	0.99161464	0.58150959	0.90307957	0.67278636	3.0274031	1.6649978	4.3164988	2.3938844	4.6579075	2.7805481	4.9049001	3.0448198	5.3380637	3.8510437	6.6519485	5.2324581	0	5.078651	1.2645897	1.2449766	343.88626	269.58337	434.875	335.625	727.875	728.75	349.625	437.5	148.375	221.375	54.375	91	21	35.125	5.375	10.875	0.75	3.375	0	0.875	510.125	558.375	110.125	235.5	13.75	83.875	4	26.25	1	7.25	0	1.125	0	0	144.21399	137.138	158	114	7	12	36	46
Capryllic acid	4-hydroxybenzamide	No	OP	O=C(O)CCCCCCC	O=C(N)c1ccc(O)cc1	1.8547434	2.4667902	-43535.641	-42442.207	-206281.64	-181896.86	-143.3098	-60.39048	-11.24267	-9.4400101	11.24267	9.4400101	1.02966	-0.2448	26.352688	19.691551	389.36496	304.56046	389.36496	304.56046	1	1	0	1	0	0	1	0	2	2	0	6	26	17	2	2	4	4	10	10	7	6	32.211433	28.183899	1.2389013	1.6578765	8	7	0	0	0	16	7	0	0	1	2	2	0	0	0	2.7821934	2.3101141	-2.6748424	-2.201519	-0.33624497	-0.66262192	0.31047317	0.69965345	2.6223962	2.1946325	-2.5192654	-2.4577262	-0.27668977	-0.59936774	0.30315164	0.76334256	2.7806473	2.3288004	-2.4272974	-1.8815364	-0.16735956	-0.48963791	0.42282993	0.8535735	2.8692265	2.5106704	18.449312	7.950449	6	1	0.66666669	0.1	0	6	25	17	1	1	9	10	8	2	6	1	0.66666669	0.1	24	10	0	0	7.8199911	7.5604777	6.5981026	5.2422132	5.7426405	3.809401	5.8199911	4.5604777	4.7700558	4.6983771	3.9883912	2.7877734	3.5606601	2.0713673	3.615355	2.9663265	0	0	0	0	0.88883817	1.0651495	0.65841961	0.77186263	8	6	-4.9760909	1.1548611	7.2025838	3.8026736	-21.738903	-19.90638	-19.700735	-14.8869	1.24E-14	-9.10E-15	7.63E-06	0	2.51E+10	4.59E+09	-1.4115689	-1.9877877	2.51E+10	4.59E+09	-6.776505	-16.98628	0.88616526	4.3589072	9.6475105	6.0690908	6.6358953	7.8801799	2.0381682	5.0194798	-0.80122006	-0.81690359	-0.3277933	-0.46728563	0.017137067	0.1303679	2.3294387	2.0074322	-0.87253428	-1.3703295	-0.20670028	-0.33330122	0.012818459	0.16353467	2.45678	2.1231315	-0.53177094	-0.4320704	-0.17272645	-0.23780872	0.11750613	0.26457673	2.5407503	2.3000646	0.038391538	0	2.2712932	2.8099585	4.8531961	8.1847572	2.0458338	1.7553785	2.4496663	0.51300567	2.5292358	0.50539142	-2.13416	-1.0513862	0	0	0.95450443	4.4669895	4.1234407	3.7932873	-0.99028146	-0.074717127	4.9918432	8.0928545	14	14	1.0562282	1.3043088	2.7624595	0.046295639	10	8.1000004	7.1111112	3.4082839	9.1428576	2.2857144	9.0641108	5.2554688	6.368185	2.0894046	8.1070004	1.336655	5.7721939	1.09808	2	3	1	3	0	0	2.6059999	0.54100001	-2.3716099	-1.27505	1.6460395	2.6091383	-43733.102	-42557.301	-204047.81	-181207.13	-129.21426	-58.82032	-11.47835	-9.2710896	11.47835	9.2710896	0.89910001	-0.41249999	4.2099466	3.7422845	0	0.048308071	0.17250219	0.96906394	0.82749778	0	6	0	1	6	1	0	0	0.92064822	1.1499745	-0.92064822	-1.1499745	0.2819618	0.21696487	0.35981977	0.31814507	72.682106	2.2085397	0	25.520063	0	0	0	17.238026	10.324173	23.273705	14.708499	0	0	0	8.701313	49.019615	53.552929	0	0	0	0	0	0	13.566921	13.566921	7.7675405	14.418659	0.74425679	0.64708531	0.46104303	0.53017259	0.11767265	0.19267774	0.25574321	0.35291472	0.538957	0.46982741	0.13807055	0.16023697	134.93634	93.986244	83.588707	77.005196	21.334461	27.98558	46.367134	51.259285	97.714775	68.240334	25.032671	23.273705	0.5	0.5	1	1	1.7841542	2.6525288	-41141.918	-38897.949	-202852.2	-176888.45	-133.39392	-59.891529	-11.35174	-9.4503202	11.35174	9.4503202	0.95958	-0.33405	1710.5793	771.78412	81.923203	133.13446	1643.3862	638.64972	1695.8492	771.78412	1313.8707	232.62904	294.27228	539.15509	102.43633	0	181.30348	145.24553	181.30348	145.24553	4	3	0	0	3.4440377	2.3722968	0	1	0	0.80000001	2.4315	0.49110001	0	58.282413	7.7454643	5.2587838	23.862217	0	25.385227	0	0	27.047791	0	0	0	0	0	70.572739	113.21043	0	33.326015	5.2434282	4.1011801	3.6624701	23.862217	23.862217	0	25.385227	25.385227	0	0	8.4290028	0	32.897186	113.21043	70.572739	7.7454643	5.2587838	33.326015	0	3.3014438	2.2811782	0.89190507	1.3244445	0.64687699	0	37.299999	63.32	0.68007702	0.72192812	4.1699252	4.321928	2.8566434	2.3442218	6.2384267	6.3056221	181.30348	145.24553	219.03053	177.67151	162.25	128.75	203.33252	151.72018	0	13.566921	0	17.742489	124.25941	73.901039	14.708499	12.949531	27.133842	44.876331	6.9871283	3.1693769	0.19570442	0.14660178	2.8077829	3.1302712	1.880867	2.7731299	0.79850078	1.6676271	0.4044978	0.70472854	0.19088958	0.31393161	0.057455249	0.10489894	0.007605408	0.042204056	0	0.005407197	475.75	385.875	274.5	224.75	226.375	160.625	216.875	130.75	193.375	107.25	136.5	88.375	62.75	63.875	10.875	36.25	0.5	2.0615528	0.70710677	2.236068	0.5	0.5	0.86602539	0.5	1.2247449	0.5	0.5	0.70710677	-1.8559061	-2.0701549	-1.8369386	-2.0639992	-1.81178	-2.0584099	-5.4741316	-6.2391572	-5.405292	-6.1932583	-5.2808924	-6.0607018	1.2388567	1.1636132	217.75	182.5	239.5	226.5	134.625	145.75	50.375	52	20	23.625	5.375	8.5	0.75	3.375	0	0.625	0.092766427	0.18832685	0.024783861	0.070745699	1.4766946	0.4272157	1.652871	0.44155416	2.085839	0.49758145	2.3226569	0.53041881	2.5004926	0.52117985	1.5425847	0.46271065	0.78688467	0.278988	0.99161464	0.59329468	0.90307957	0.40512177	3.0274031	0.67505395	4.3164988	1.2627724	4.6579075	1.8525373	4.9049001	2.6920204	5.3380637	4.7330136	6.6519485	5.6137309	0	5.6866541	1.2645897	1.2339022	343.88626	271.29379	434.875	334.75	727.875	765.875	349.625	486.625	148.375	226.375	54.375	75	21	30.25	5.375	9.25	0.75	3.375	0	0.625	510.125	583.375	110.125	260.125	13.75	80.625	4	23	1	6.625	0	0.75	0	0	144.21399	137.138	158	120	7	11	36	46
Capryllic acid	3-fluorobenzamide	No	OP	O=C(O)CCCCCCC	Fc1cc(C(=O)N)ccc1	1.8547434	4.4164662	-43535.641	-45919.102	-206281.64	-185219.08	-143.3098	-60.394169	-11.24267	-9.8544302	11.24267	9.8544302	1.02966	-0.41973001	26.352688	18.779758	389.36496	302.57086	389.36496	302.57086	1	1	0	1	0	0	1	0	2	1	0	6	26	16	2	1	4	2	10	10	7	7	32.211433	28.838741	1.2389013	1.8024213	8	7	0	0	1	16	6	0	0	1	2	1	0	0	0	2.7821934	2.3725212	-2.6748424	-2.1795719	-0.33624497	-0.68838459	0.31047317	0.68023324	2.6223962	2.1964631	-2.5192654	-2.4584787	-0.27668977	-0.51509184	0.30315164	0.77546245	2.7806473	2.2551029	-2.4272974	-1.8710064	-0.16735956	-0.49955964	0.42282993	0.85429859	2.8692265	2.4999037	18.449312	8.0602417	6	1	0.66666669	0.1	0	6	25	16	1	1	9	10	8	2	6	1	0.66666669	0.1	24	9	0	0	7.8199911	7.5604777	6.5981026	5.1729641	5.7426405	3.809401	5.8199911	4.5604777	4.7700558	4.6983771	3.9883912	2.7531488	3.5606601	2.0713673	3.615355	2.9663265	0	0	0	0	0.88883817	1.1108104	0.65841961	0.80752075	8	5	-4.9760909	1.4656918	7.2025838	3.8225718	-21.738903	-17.946651	-19.700735	-13.723841	1.24E-14	0.000605328	7.63E-06	0	2.51E+10	1.47E+10	-1.4115689	-1.1501082	2.51E+10	1.47E+10	-6.776505	-11.24796	0.88616526	3.8103621	9.6475105	4.6808038	6.6358953	7.5559936	2.0381682	4.2228112	-0.80122006	-0.81678796	-0.3277933	-0.44621044	0.017137067	0.073166974	2.3294387	1.9877093	-0.87253428	-1.3703325	-0.20670028	-0.25552505	0.012818459	0.21281806	2.45678	2.0563865	-0.53177094	-0.42886415	-0.17272645	-0.21586189	0.11750613	0.19327648	2.5407503	2.2691174	0.038391538	0.013010414	2.2712932	2.3481956	4.8531961	6.7825165	2.0458338	2.1605244	2.4496663	1.0793904	2.5292358	1.0793904	-2.13416	-1.4772167	0	0	0.95450443	4.4066896	4.1234407	3.6452587	-0.99028146	0	4.9918432	14	14	14	1.0562282	1	2.7624595	0	10	8.1000004	7.1111112	3.4082839	9.1428576	2.2857144	9.0641108	5.1411953	6.368185	2.0375628	8.1070004	1.3000227	5.7721939	1.0475509	2	2	1	2	0	0	2.6059999	1.039	-2.3716099	-1.93198	1.6460395	3.6127582	-43733.102	-45854.246	-204047.81	-184585.7	-129.21426	-60.72636	-11.47835	-9.78195	11.47835	9.78195	0.89910001	-0.53845	4.2099466	3.6606224	0	0.048308071	0.25841072	0.96906394	0.75827903	0	6	0	1	6	1	0	0	0.92064822	0.98730266	-0.92064822	-0.98730266	0.2819618	0.25279963	0.35981977	0.37056294	72.682106	2.2085397	0	17.061544	0	9.0208454	0	17.238026	10.324173	12.949531	14.708499	0	0	0	8.701313	36.764713	53.552929	12.254904	0	0	0	0	11.908636	13.566921	13.566921	7.7675405	6.6511192	0.74425679	0.67716181	0.46104303	0.58117402	0.11767265	0.23009294	0.25574321	0.32283816	0.538957	0.41882598	0.13807055	0.092745222	134.93634	94.548569	83.588707	81.146294	21.334461	32.126675	46.367134	45.076206	97.714775	58.478485	25.032671	12.949531	0.5	0.40000001	1	0.66666669	1.7841542	4.1265817	-41141.918	-41918.426	-202852.2	-178435.5	-133.39392	-57.612	-11.35174	-9.90271	11.35174	9.90271	0.95958	-0.47849	1710.5793	742.46002	81.923203	190.27182	1643.3862	558.33264	1695.8492	736.31555	1313.8707	334.21799	294.27228	397.04257	102.43633	11.199457	181.30348	139.62477	181.30348	139.62477	4	3	0	0	3.4440377	2.3100836	0	1	0	0.1	2.4315	0.92460001	0	32.897186	7.7454643	5.2587838	23.862217	9.1210184	25.385227	0	0	27.047791	0	0	0	0	0	70.572739	113.21043	0	33.326015	14.960114	4.1011801	3.4917901	23.862217	23.862217	0	14.960114	25.385227	9.1210184	0	3.185575	0	32.897186	113.21043	70.572739	7.7454643	5.2587838	33.326015	0	3.3014438	2.0998321	0.89190507	1.3622534	0.64687699	0.23951356	37.299999	43.09	0.68007702	0.72192812	4.1699252	4.321928	2.8566434	2.2245147	6.2384267	6.3255587	181.30348	139.62477	219.03053	172.29155	162.25	125.25	203.33252	149.68489	0	13.566921	0	17.742489	124.25941	86.372002	14.708499	12.949531	27.133842	31.30941	6.9871283	4.9249148	0.19570442	0.14684255	2.8077829	3.0816863	1.880867	2.5808988	0.79850078	1.7375124	0.4044978	0.71154869	0.19088958	0.27687454	0.057455249	0.11850154	0.007605408	0.04018487	0	0.00894129	475.75	349.125	274.5	195.875	226.375	139.125	216.875	116.375	193.375	95.625	136.5	76.125	62.75	45.625	10.875	25.625	0.5	0.5	0.70710677	0.5	0.5	0.70710677	0.86602539	0.5	1.2247449	0.70710677	0.5	0.5	-1.8559061	-2.1330264	-1.8369386	-2.1328228	-1.81178	-2.1126509	-5.4741316	-6.7033072	-5.405292	-6.5436726	-5.2808924	-6.3851299	1.2388567	1.1535875	217.75	182.5	239.5	240.875	134.625	171.875	50.375	54	20	19.375	5.375	8.5	0.75	3.125	0	0.75	0.092766427	0.1868823	0.024783861	0.081632651	1.4766946	1.1817287	1.652871	1.1879597	2.085839	1.3527604	2.3226569	1.6029252	2.5004926	1.7755625	1.5425847	1.6766498	0.78688467	1.1896778	0.99161464	1.0805539	0.90307957	0.77492368	3.0274031	1.2737231	4.3164988	1.7210966	4.6579075	2.9694695	4.9049001	4.2259054	5.3380637	4.9202313	6.6519485	5.6075969	0	5.4369473	1.2645897	1.2415198	343.88626	267.61554	434.875	332.25	727.875	726.875	349.625	466	148.375	238.875	54.375	75.375	21	26	5.375	9.5	0.75	3.125	0	0.75	510.125	544.375	110.125	225.125	13.75	67	4	21.375	1	6.625	0	1	0	0	144.21399	139.129	158	117	7	11	36	46
Capryllic acid	4-fluorobenzamide	No	OP	O=C(O)CCCCCCC	Fc1ccc(C(=O)N)cc1	1.8547434	3.203939	-43535.641	-45919.805	-206281.64	-184524.64	-143.3098	-61.094421	-11.24267	-9.86199	11.24267	9.86199	1.02966	-0.46634001	26.352688	18.779758	389.36496	303.58441	389.36496	303.58441	1	1	0	1	0	0	1	0	2	1	0	6	26	16	2	1	4	2	10	10	7	7	32.211433	28.838741	1.2389013	1.8024213	8	7	0	0	1	16	6	0	0	1	2	1	0	0	0	2.7821934	2.3101141	-2.6748424	-2.1809549	-0.33624497	-0.64028955	0.31047317	0.70537823	2.6223962	2.1939373	-2.5192654	-2.4582746	-0.27668977	-0.53807992	0.30315164	0.80591482	2.7806473	2.2552028	-2.4272974	-1.870954	-0.16735956	-0.49986199	0.42282993	0.85431087	2.8692265	2.4999866	18.449312	8.0602417	6	1	0.66666669	0.1	0	6	25	16	1	1	9	10	8	2	6	1	0.66666669	0.1	24	9	0	0	7.8199911	7.5604777	6.5981026	5.1729641	5.7426405	3.809401	5.8199911	4.5604777	4.7700558	4.6983771	3.9883912	2.7531488	3.5606601	2.0713673	3.615355	2.9663265	0	0	0	0	0.88883817	1.118625	0.65841961	0.80752075	8	6	-4.9760909	7.1345716	7.2025838	3.7964928	-21.738903	-12.210882	-19.700735	-7.9921207	1.24E-14	0.000320187	7.63E-06	0	2.51E+10	1.98E+09	-1.4115689	-1.1568439	2.51E+10	1.98E+09	-6.776505	-11.132439	0.88616526	3.8902905	9.6475105	4.6158848	6.6358953	7.439589	2.0381682	4.2187614	-0.80122006	-0.81678236	-0.3277933	-0.42274049	0.017137067	0.083852582	2.3294387	1.9866716	-0.87253428	-1.370327	-0.20670028	-0.26386139	0.012818459	0.19742072	2.45678	2.0564928	-0.53177094	-0.42888248	-0.17272645	-0.21605732	0.11750613	0.19305076	2.5407503	2.2691667	0.038391538	0.012737607	2.2712932	2.3620028	4.8531961	6.818965	2.0458338	2.2499313	2.4496663	1.068455	2.5292358	1.068455	-2.13416	-1.4678738	0	0	0.95450443	4.4143071	4.1234407	3.6462815	-0.99028146	0	4.9918432	14	14	14	1.0562282	1	2.7624595	0	10	8.1000004	7.1111112	3.4082839	9.1428576	2.2857144	9.0641108	5.1411953	6.368185	2.0375628	8.1070004	1.3000227	5.7721939	1.0475509	2	2	1	2	0	0	2.6059999	1.002	-2.3716099	-1.93198	1.6460395	2.9925811	-43733.102	-45854.699	-204047.81	-183894.05	-129.21426	-61.112549	-11.47835	-9.8385401	11.47835	9.8385401	0.89910001	-0.58873999	4.2099466	3.6606224	0	0.048308071	0.16856758	0.96906394	0.84480917	0	6	0	1	6	1	0	0	0.92064822	0.98409289	-0.92064822	-0.98409289	0.2819618	0.25353727	0.35981977	0.37177253	72.682106	2.2085397	0	17.061544	0	9.0208454	0	17.238026	10.324173	12.949531	14.708499	0	0	0	8.701313	49.019615	53.552929	0	0	0	0	0	11.908636	13.566921	13.566921	7.7675405	6.6511192	0.74425679	0.67716181	0.46104303	0.58117402	0.11767265	0.23009294	0.25574321	0.32283816	0.538957	0.41882598	0.13807055	0.092745222	134.93634	94.548569	83.588707	81.146294	21.334461	32.126675	46.367134	45.076206	97.714775	58.478485	25.032671	12.949531	0.5	0.5	1	1	1.7841542	3.1406932	-41141.918	-41918.805	-202852.2	-177800.31	-133.39392	-57.989578	-11.35174	-9.8834496	11.35174	9.8834496	0.95958	-0.49904999	1710.5793	792.63965	81.923203	132.72563	1643.3862	665.1803	1695.8492	787.37335	1313.8707	650.1153	294.27228	111.38602	102.43633	31.1383	181.30348	139.62477	181.30348	139.62477	4	3	0	0	3.4440377	2.3868716	0	1	0	0.80000001	2.4315	0.92460001	0	32.897186	7.7454643	5.2587838	23.862217	9.1210184	25.385227	0	0	27.047791	0	0	0	0	0	70.572739	113.21043	0	33.326015	14.960114	4.1011801	3.4917901	23.862217	23.862217	0	14.960114	25.385227	9.1210184	0	3.185575	0	32.897186	113.21043	70.572739	7.7454643	5.2587838	33.326015	0	3.3014438	2.1110718	0.89190507	1.3484192	0.64687699	0.23825771	37.299999	43.09	0.68007702	0.72192812	4.1699252	4.321928	2.8566434	2.3442218	6.2384267	6.3056221	181.30348	139.62477	219.03053	172.29155	162.25	124.375	203.33252	149.40187	0	13.566921	0	17.742489	124.25941	86.372002	14.708499	12.949531	27.133842	31.30941	6.9871283	4.568294	0.19570442	0.16484201	2.8077829	3.0992005	1.880867	2.7293446	0.79850078	1.7850584	0.4044978	0.6602568	0.19088958	0.25925651	0.057455249	0.11003666	0.007605408	0.044519778	0	0.010078293	475.75	348.875	274.5	197.5	226.375	142.25	216.875	114	193.375	95.875	136.5	76.75	62.75	51.75	10.875	27.625	0.5	2.6925824	0.70710677	2.9154758	0.5	0.5	0.86602539	0.5	1.2247449	0.70710677	0.5	0.5	-1.8559061	-1.9891332	-1.8369386	-1.9867303	-1.81178	-1.985678	-5.4741316	-6.658145	-5.405292	-6.6081691	-5.2808924	-6.4288044	1.2388567	1.1579359	217.75	189	239.5	262	134.625	166.5	50.375	46.875	20	17	5.375	7.875	0.75	3.375	0	0.75	0.092766427	0.17135325	0.024783861	0.077850878	1.4766946	0.29789823	1.652871	0.31162587	2.085839	0.27473885	2.3226569	0.30035618	2.5004926	0.31552923	1.5425847	0.36928648	0.78688467	0.85033143	0.99161464	0.94210261	0.90307957	0.73290032	3.0274031	0.84890312	4.3164988	1.2187068	4.6579075	3.1337507	4.9049001	4.5908208	5.3380637	5.2666216	6.6519485	5.7461066	0	5.5868449	1.2645897	1.2334358	343.88626	267.13998	434.875	329.5	727.875	735	349.625	483.875	148.375	234	54.375	68.125	21	24.375	5.375	8.875	0.75	3.375	0	0.75	510.125	546	110.125	221.875	13.75	67.5	4	21.25	1	7.375	0	1	0	0	144.21399	139.129	158	120	7	11	36	46
Capryllic acid	2-aminobenzamide	No	OP	O=C(O)CCCCCCC	O=C(N)c1c(N)cccc1	1.8547434	2.2189722	-43535.641	-40148.902	-206281.64	-183499.97	-143.3098	-20.53467	-11.24267	-8.63622	11.24267	8.63622	1.02966	0.053100001	26.352688	20.656343	389.36496	308.10962	389.36496	308.10962	1	1	0	1	0	0	1	0	2	1	0	6	26	18	2	2	4	3	10	10	7	6	32.211433	29.407166	1.2389013	1.6337314	8	7	0	0	0	16	8	0	0	2	2	1	0	0	0	2.7821934	2.4522195	-2.6748424	-2.2480648	-0.33624497	-0.58885878	0.31047317	0.64241576	2.6223962	2.2159851	-2.5192654	-2.4759295	-0.27668977	-0.50403792	0.30315164	0.71410692	2.7806473	2.3075993	-2.4272974	-1.9053283	-0.16735956	-0.43794417	0.42282993	0.78835034	2.8692265	2.5501466	18.449312	8.3836555	6	1	0.66666669	0.1	0	6	25	18	1	1	9	10	8	2	6	1	0.66666669	0.1	24	11	0	0	7.8199911	7.5604777	6.5981026	5.3723497	5.7426405	3.809401	5.8199911	4.5604777	4.7700558	4.7152143	3.9883912	2.8588247	3.5606601	2.0773504	3.615355	2.9831634	0	0	0	0	0.88883817	1.0295198	0.65841961	0.7406894	8	5	-4.9760909	6.3706112	7.2025838	3.4829121	-21.738903	-16.029202	-19.700735	-11.524814	1.24E-14	-1.05E-05	7.63E-06	0	2.51E+10	1.60E+10	-1.4115689	-1.43739	2.51E+10	1.60E+10	-6.776505	-15.792413	0.88616526	4.9415522	9.6475105	8.9780388	6.6358953	9.4709711	2.0381682	4.5043888	-0.80122006	-0.81865031	-0.3277933	-0.39763567	0.017137067	0.088898718	2.3294387	2.0497088	-0.87253428	-1.3712355	-0.20670028	-0.27037066	0.012818459	0.16414806	2.45678	2.1414514	-0.53177094	-0.42923671	-0.17272645	-0.20552336	0.11750613	0.20823753	2.5407503	2.3566337	0.038391538	0.032059215	2.2712932	2.8666456	4.8531961	8.6487761	2.0458338	1.0265099	2.4496663	0.30501065	2.5292358	0.30501065	-2.13416	-1.0237041	0	0	0.95450443	4.5330167	4.1234407	3.9539866	-0.99028146	0	4.9918432	14	14	14	1.0562282	1	2.7624595	0	10	8.1000004	7.1111112	3.4082839	9.1428576	1.9911112	9.0641108	4.929759	6.368185	1.9419332	8.1070004	1.0737507	5.7721939	0.95732629	2	3	1	4	0	0	2.6059999	0.175	-2.3716099	-1.35788	1.6460395	2.6798637	-43733.102	-40233.883	-204047.81	-182483.59	-129.21426	-14.18499	-11.47835	-9.05373	11.47835	9.05373	0.89910001	-0.13756	4.2099466	3.8726499	1	0.048308071	0.35404745	0.96906394	0.69511789	0	6	0	1	6	1	0	0	0.92064822	1.147725	-0.92064822	-1.147725	0.2819618	0.21869878	0.35981977	0.31873158	72.682106	6.6995511	0	19.270084	0	17.238026	0	17.238026	10.324173	0	14.708499	12.949531	0	0	8.701313	24.509808	53.552929	24.509808	0	0	0	0	0	13.566921	13.566921	7.7675405	13.302238	0.74425679	0.73326886	0.46104303	0.50835174	0.11767265	0.17998688	0.25574321	0.26673114	0.538957	0.49164829	0.13807055	0.086744271	134.93634	109.4653	83.588707	75.888779	21.334461	26.86916	46.367134	39.818691	97.714775	73.395218	25.032671	12.949531	0.5	0.40000001	1	0.66666669	1.7841542	2.4189439	-41141.918	-36224.391	-202852.2	-177306	-133.39392	-17.047489	-11.35174	-8.7795601	11.35174	8.7795601	0.95958	-0.05291	1710.5793	637.98816	81.923203	220.45862	1643.3862	432.83667	1695.8492	622.68097	1313.8707	254.52158	294.27228	365.53561	102.43633	17.930964	181.30348	149.284	181.30348	149.284	4	3	0	0	3.4440377	2.1646671	0	1	0	0.80000001	2.4315	0.36770001	0	65.794373	7.7454643	5.2587838	23.862217	0	25.385227	0	0	27.047791	0	0	0	0	0	70.572739	113.21043	0	33.326015	2.7567475	4.1011801	3.9372301	23.862217	23.862217	0	0	25.385227	0	0	3.185575	0	35.653934	113.21043	103.46992	7.7454643	5.2587838	33.326015	0	3.3014438	1.984935	0.89190507	1.6106752	0.64687699	0.35540438	37.299999	69.110001	0.68007702	0.72192812	4.1699252	4.321928	2.8566434	2.1508632	6.2384267	6.3392239	181.30348	149.284	219.03053	183.82065	162.25	132.25	203.33252	157.31451	0	13.566921	0	35.484978	124.25941	72.142067	14.708499	12.949531	27.133842	49.051899	6.9871283	4.9430699	0.19570442	0.12181619	2.8077829	3.0457585	1.880867	2.4584846	0.79850078	1.4624206	0.4044978	0.74552757	0.19088958	0.40909031	0.057455249	0.16227962	0.007605408	0.046907317	0	0.009688074	475.75	391.75	274.5	223.125	226.375	161.125	216.875	141.75	193.375	121.875	136.5	99.5	62.75	58.5	10.875	26.625	0.5	1.5	0.70710677	1.8708287	0.5	0.5	0.86602539	0.5	1.2247449	0.5	0.5	0.70710677	-1.8559061	-2.289876	-1.8369386	-2.2656791	-1.81178	-2.2632754	-5.4741316	-6.5443988	-5.405292	-6.4676003	-5.2808924	-6.3844833	1.2388567	1.1543583	217.75	107.75	239.5	119.75	134.625	86.75	50.375	46.625	20	26.375	5.375	11.375	0.75	3.375	0	0.75	0.092766427	0.2412723	0.024783861	0.093474425	1.4766946	1.3850446	1.652871	1.2607645	2.085839	1.4270899	2.3226569	1.713975	2.5004926	1.9282697	1.5425847	1.8566084	0.78688467	0.81833237	0.99161464	0.40691942	0.90307957	0.70068598	3.0274031	1.6926985	4.3164988	2.4731805	4.6579075	3.0386999	4.9049001	3.532249	5.3380637	4.1434016	6.6519485	5.2007809	0	5.1734214	1.2645897	1.2566659	343.88626	274.73492	434.875	345.25	727.875	744.5	349.625	452.375	148.375	225.125	54.375	88.25	21	38.875	5.375	13.25	0.75	3.375	0	0.75	510.125	636.75	110.125	332.625	13.75	138.375	4	41.625	1	12.5	0	1.875	0	0	144.21399	136.15399	158	114	7	12	36	46
Capryllic acid	3-aminobenzamide	No	OP	O=C(O)CCCCCCC	O=C(N)c1cc(N)ccc1	1.8547434	2.9128702	-43535.641	-40146.035	-206281.64	-180242.09	-143.3098	-17.667191	-11.24267	-8.7824402	11.24267	8.7824402	1.02966	-0.016759999	26.352688	20.656343	389.36496	309.42484	389.36496	309.42484	1	1	0	1	0	0	1	0	2	1	0	6	26	18	2	2	4	3	10	10	7	6	32.211433	29.407166	1.2389013	1.6337314	8	7	0	0	0	16	8	0	0	2	2	1	0	0	0	2.7821934	2.3725212	-2.6748424	-2.2426498	-0.33624497	-0.62760341	0.31047317	0.67294776	2.6223962	2.2047243	-2.5192654	-2.4631865	-0.27668977	-0.55508518	0.30315164	0.72158754	2.7806473	2.3067453	-2.4272974	-1.9001088	-0.16735956	-0.46194521	0.42282993	0.82784945	2.8692265	2.5379484	18.449312	8.3836555	6	1	0.66666669	0.1	0	6	25	18	1	1	9	10	8	2	6	1	0.66666669	0.1	24	11	0	0	7.8199911	7.5604777	6.5981026	5.3723497	5.7426405	3.809401	5.8199911	4.5604777	4.7700558	4.6983771	3.9883912	2.8528416	3.5606601	2.0713673	3.615355	2.9663265	0	0	0	0	0.88883817	1.0246773	0.65841961	0.7406894	8	5	-4.9760909	-8.358572	7.2025838	3.4305058	-21.738903	-28.715572	-19.700735	-23.698578	1.24E-14	1.13E-14	7.63E-06	0	2.51E+10	3.17E+09	-1.4115689	-3.3980589	2.51E+10	3.17E+09	-6.776505	-16.74366	0.88616526	4.786902	9.6475105	7.1527019	6.6358953	7.1225986	2.0381682	5.0169935	-0.80122006	-0.81848097	-0.3277933	-0.41643015	0.017137067	0.10439644	2.3294387	2.0406981	-0.87253428	-1.3703313	-0.20670028	-0.29977974	0.012818459	0.17295158	2.45678	2.1367977	-0.53177094	-0.42874932	-0.17272645	-0.21806337	0.11750613	0.22748029	2.5407503	2.3474839	0.038391538	0	2.2712932	2.9605122	4.8531961	8.4000216	2.0458338	1.1327678	2.4496663	0.3272489	2.5292358	0.3272489	-2.13416	-1.0333688	0	0	0.95450443	4.5120902	4.1234407	3.9511769	-0.99028146	0	4.9918432	14	14	14	1.0562282	1	2.7624595	0	10	8.1000004	7.1111112	3.4082839	9.1428576	2.2857144	9.0641108	4.929759	6.368185	1.9419332	8.1070004	1.232622	5.7721939	0.95732629	2	3	1	4	0	0	2.6059999	0.214	-2.3716099	-1.35788	1.6460395	2.9622891	-43733.102	-40231.828	-204047.81	-179540.73	-129.21426	-12.05693	-11.47835	-9.0565796	11.47835	9.0565796	0.89910001	-0.2687	4.2099466	3.8689115	1	0.048308071	0.2592518	0.96906394	0.74074817	0	6	0	1	6	1	0	0	0.92064822	1.1207165	-0.92064822	-1.1207165	0.2819618	0.22267117	0.35981977	0.32645026	72.682106	8.9080906	0	17.061544	0	17.238026	0	17.238026	10.324173	12.949531	14.708499	0	0	0	8.701313	36.764713	53.552929	12.254904	0	0	0	0	0	13.566921	13.566921	7.7675405	13.302238	0.74425679	0.73326886	0.46104303	0.50835174	0.11767265	0.17998688	0.25574321	0.26673114	0.538957	0.49164829	0.13807055	0.086744271	134.93634	109.4653	83.588707	75.888779	21.334461	26.86916	46.367134	39.818691	97.714775	73.395218	25.032671	12.949531	0.5	0.40000001	1	0.66666669	1.7841542	3.3761637	-41141.918	-36223.77	-202852.2	-174455.06	-133.39392	-16.428181	-11.35174	-8.8336496	11.35174	8.8336496	0.95958	-0.29469001	1710.5793	726.82916	81.923203	188.43179	1643.3862	538.3974	1695.8492	726.82916	1313.8707	201.24573	294.27228	525.58344	102.43633	0	181.30348	149.284	181.30348	149.284	4	3	0	0	3.4440377	2.3104734	0	1	0	0.1	2.4315	0.36770001	0	65.794373	7.7454643	5.2587838	23.862217	0	25.385227	0	0	27.047791	0	0	0	0	0	70.572739	113.21043	0	33.326015	2.7567475	4.1011801	3.9372301	23.862217	23.862217	0	0	25.385227	0	0	3.185575	0	35.653934	113.21043	103.46992	7.7454643	5.2587838	33.326015	0	3.3014438	2.2819862	0.89190507	1.4450009	0.64687699	0	37.299999	69.110001	0.68007702	0.72192812	4.1699252	4.321928	2.8566434	2.2245147	6.2384267	6.3255587	181.30348	149.284	219.03053	183.82065	162.25	132.875	203.33252	157.33577	0	13.566921	0	35.484978	124.25941	72.142067	14.708499	12.949531	27.133842	49.051899	6.9871283	3.8083701	0.19570442	0.12455545	2.8077829	3.1180155	1.880867	2.6794379	0.79850078	1.6518432	0.4044978	0.74670166	0.19088958	0.36872867	0.057455249	0.1253714	0.007605408	0.040583614	0	0.007031963	475.75	402.75	274.5	235.125	226.375	166	216.875	137	193.375	116	136.5	97.125	62.75	68	10.875	40	0.5	0.5	0.70710677	6.5192022	0.5	6.5	0.86602539	0.5	1.2247449	0.5	0.5	1	-1.8559061	-2.130549	-1.8369386	-2.1158719	-1.81178	-2.086416	-5.4741316	-6.4716015	-5.405292	-6.3655396	-5.2808924	-6.1932883	1.2388567	1.1638968	217.75	115.25	239.5	127.75	134.625	99.375	50.375	43.375	20	21.5	5.375	9.5	0.75	3	0	0.625	0.092766427	0.20557229	0.024783861	0.077554747	1.4766946	0.99976277	1.652871	0.91752177	2.085839	0.9850108	2.3226569	1.1728066	2.5004926	1.2709842	1.5425847	1.2141224	0.78688467	0.62740135	0.99161464	0.53619069	0.90307957	0.48903179	3.0274031	1.0544099	4.3164988	1.7602912	4.6579075	2.3844273	4.9049001	2.8466473	5.3380637	4.1100221	6.6519485	5.5357985	0	5.4688854	1.2645897	1.2454638	343.88626	276.60376	434.875	344.5	727.875	790.75	349.625	490.75	148.375	237.75	54.375	86.875	21	34.125	5.375	10.625	0.75	3	0	0.625	510.125	675.5	110.125	363	13.75	138.375	4	43.5	1	12.625	0	1.125	0	0	144.21399	136.15399	158	117	7	11	36	46
Capryllic acid	4-aminobenzamide	No	OP	O=C(O)CCCCCCC	O=C(N)c1ccc(N)cc1	1.8547434	4.4805217	-43535.641	-40146.586	-206281.64	-179483.05	-143.3098	-10.32704	-11.24267	-8.7868795	11.24267	8.7868795	1.02966	-0.032740001	26.352688	20.656343	389.36496	312.63528	389.36496	312.63528	1	1	0	1	0	0	1	0	2	1	0	6	26	18	2	2	4	3	10	10	7	6	32.211433	29.407166	1.2389013	1.6337314	8	7	0	0	0	16	8	0	0	2	2	1	0	0	0	2.7821934	2.3101141	-2.6748424	-2.2409937	-0.33624497	-0.65709436	0.31047317	0.6985597	2.6223962	2.2014573	-2.5192654	-2.4608822	-0.27668977	-0.56988186	0.30315164	0.73287308	2.7806473	2.3064835	-2.4272974	-1.8985142	-0.16735956	-0.48230898	0.42282993	0.85955071	2.8692265	2.5343852	18.449312	8.3836555	6	1	0.66666669	0.1	0	6	25	18	1	1	9	10	8	2	6	1	0.66666669	0.1	24	11	0	0	7.8199911	7.5604777	6.5981026	5.3723497	5.7426405	3.809401	5.8199911	4.5604777	4.7700558	4.6983771	3.9883912	2.8528416	3.5606601	2.0713673	3.615355	2.9663265	0	0	0	0	0.88883817	1.0217936	0.65841961	0.7406894	8	6	-4.9760909	-5.0843997	7.2025838	3.3151786	-21.738903	-25.536432	-19.700735	-20.521086	1.24E-14	7.51E-14	7.63E-06	0	2.51E+10	7.04E+09	-1.4115689	-1.4797304	2.51E+10	7.04E+09	-6.776505	-16.780739	0.88616526	4.7982702	9.6475105	6.7852702	6.6358953	7.3232369	2.0381682	5.0153461	-0.80122006	-0.81820464	-0.3277933	-0.42756274	0.017137067	0.1055593	2.3294387	2.0364206	-0.87253428	-1.3704008	-0.20670028	-0.30048057	0.012818459	0.17859694	2.45678	2.1343236	-0.53177094	-0.42876142	-0.17272645	-0.22719409	0.11750613	0.23269668	2.5407503	2.3429961	0.038391538	0	2.2712932	2.9153798	4.8531961	8.605938	2.0458338	1.2316905	2.4496663	0.29679665	2.5292358	0.29679665	-2.13416	-1.0096807	0	0	0.95450443	4.5291176	4.1234407	3.9534633	-0.99028146	0	4.9918432	14	14	14	1.0562282	1	2.7624595	0	10	8.1000004	7.1111112	3.4082839	9.1428576	2.2857144	9.0641108	4.929759	6.368185	1.9419332	8.1070004	1.232622	5.7721939	0.95732629	2	3	1	4	0	0	2.6059999	0.177	-2.3716099	-1.35788	1.6460395	2.9372461	-43733.102	-40234.129	-204047.81	-178776.42	-129.21426	-14.45479	-11.47835	-9.0775003	11.47835	9.0775003	0.89910001	-0.19419999	4.2099466	3.8689115	1	0.048308071	0.17424335	0.96906394	0.82575667	0	6	0	1	6	1	0	0	0.92064822	1.1186724	-0.92064822	-1.1186724	0.2819618	0.22303516	0.35981977	0.32704726	72.682106	8.9080906	0	17.061544	0	17.238026	0	17.238026	10.324173	12.949531	14.708499	0	0	0	8.701313	49.019615	53.552929	0	0	0	0	0	0	13.566921	13.566921	7.7675405	13.302238	0.74425679	0.73326886	0.46104303	0.50835174	0.11767265	0.17998688	0.25574321	0.26673114	0.538957	0.49164829	0.13807055	0.086744271	134.93634	109.4653	83.588707	75.888779	21.334461	26.86916	46.367134	39.818691	97.714775	73.395218	25.032671	12.949531	0.5	0.5	1	1	1.7841542	4.1594172	-41141.918	-36224.359	-202852.2	-173775.84	-133.39392	-17.015091	-11.35174	-8.8759699	11.35174	8.8759699	0.95958	-0.28913999	1710.5793	770.76691	81.923203	134.30101	1643.3862	636.46588	1695.8492	770.76691	1313.8707	235.88615	294.27228	534.88074	102.43633	0	181.30348	149.284	181.30348	149.284	4	3	0	0	3.4440377	2.3792841	0	1	0	0.80000001	2.4315	0.36770001	0	65.794373	7.7454643	5.2587838	23.862217	0	25.385227	0	0	27.047791	0	0	0	0	0	70.572739	113.21043	0	33.326015	2.7567475	4.1011801	3.9372301	23.862217	23.862217	0	0	25.385227	0	0	3.185575	0	35.653934	113.21043	103.46992	7.7454643	5.2587838	33.326015	0	3.3014438	2.3901646	0.89190507	1.3323669	0.64687699	0	37.299999	69.110001	0.68007702	0.72192812	4.1699252	4.321928	2.8566434	2.3442218	6.2384267	6.3056221	181.30348	149.284	219.03053	183.82065	162.25	133.25	203.33252	157.70715	0	13.566921	0	35.484978	124.25941	72.142067	14.708499	12.949531	27.133842	49.051899	6.9871283	3.2090032	0.19570442	0.14659829	2.8077829	3.1553359	1.880867	2.8464582	0.79850078	1.7411575	0.4044978	0.72103351	0.19088958	0.32198253	0.057455249	0.10467169	0.007605408	0.037697069	0	0.011020286	475.75	401.625	274.5	235.625	226.375	167.375	216.875	135.25	193.375	111	136.5	89.875	62.75	68.5	10.875	42.25	0.5	0.5	0.70710677	0.5	0.5	0.70710677	0.86602539	0.5	1.2247449	0.5	0.5	0.70710677	-1.8559061	-2.1138227	-1.8369386	-2.0892086	-1.81178	-2.088433	-5.4741316	-6.6319566	-5.405292	-6.5329041	-5.2808924	-6.4730902	1.2388567	1.168901	217.75	126.25	239.5	151.375	134.625	103.875	50.375	37.25	20	16.625	5.375	8	0.75	2.75	0	0.875	0.092766427	0.17176998	0.024783861	0.071164511	1.4766946	0.61077356	1.652871	0.60461211	2.085839	0.65250081	2.3226569	0.68821162	2.5004926	0.66166556	1.5425847	0.66872382	0.78688467	0.54130256	0.99161464	0.57792807	0.90307957	0.089084595	3.0274031	0.31494364	4.3164988	0.89099669	4.6579075	1.6247994	4.9049001	2.5816176	5.3380637	4.516726	6.6519485	5.7285838	0	5.6036353	1.2645897	1.2357669	343.88626	275.84085	434.875	340.875	727.875	805.625	349.625	518.75	148.375	238.125	54.375	79.625	21	28.75	5.375	9.625	0.75	2.75	0	0.875	510.125	679.375	110.125	367.375	13.75	134.25	4	42.375	1	12.125	0	1.625	0	0	144.21399	136.15399	158	120	7	11	36	46
Capryllic acid	2-methoxybenzamide	No	OP	O=C(O)CCCCCCC	O=C(N)c1c(OC)cccc1	1.8547434	2.995384	-43535.641	-46021.211	-206281.64	-220117.41	-143.3098	-52.575859	-11.24267	-9.8292398	11.24267	9.8292398	1.02966	-0.22973999	26.352688	22.785137	389.36496	331.2854	389.36496	331.2854	1	1	0	1	0	0	1	0	2	2	0	6	26	20	2	1	4	3	10	11	7	7	32.211433	31.909237	1.2389013	1.5954618	8	8	0	0	0	16	9	0	0	1	2	2	0	0	0	2.7821934	2.4881821	-2.6748424	-2.2654669	-0.33624497	-0.60670066	0.31047317	0.59648627	2.6223962	2.243989	-2.5192654	-2.4597352	-0.27668977	-0.52045107	0.30315164	0.70086473	2.7806473	2.3465519	-2.4272974	-1.9759095	-0.16735956	-0.42278418	0.42282993	0.77380407	2.8692265	2.5452759	18.449312	12.052863	6	2	0.66666669	0.18181819	0	6	25	20	1	1	9	11	8	2	6	2	0.66666669	0.18181819	24	13	0	0	7.8199911	8.2675848	6.5981026	6.203248	5.7426405	4.809401	5.8199911	5.5604777	4.7700558	5.2532187	3.9883912	3.1825221	3.5606601	2.0773504	3.615355	2.9831634	0	0	0	0	0.88883817	1.0205232	0.65841961	0.7401346	8	5	-4.9760909	9.1858606	7.2025838	3.6539509	-21.738903	-17.504257	-19.700735	-12.714058	1.24E-14	7.42E-05	7.63E-06	0	2.51E+10	2.90E+11	-1.4115689	-5.1534839	2.51E+10	2.90E+11	-6.776505	-10.024281	0.88616526	4.1390438	9.6475105	9.4207306	6.6358953	14.10685	2.0381682	4.7901993	-0.80122006	-0.81727076	-0.3277933	-0.41602466	0.017137067	0.041961316	2.3294387	2.090493	-0.87253428	-1.3703688	-0.20670028	-0.30818439	0.012818459	0.14831755	2.45678	2.1930437	-0.53177094	-0.48356402	-0.17272645	-0.20568039	0.11750613	0.16514039	2.5407503	2.3768101	0.038391538	0.11476196	2.2712932	2.8410974	4.8531961	7.4527621	2.0458338	2.8699589	2.4496663	0.96922112	2.5292358	0.96922112	-2.13416	-1.462338	0	0	0.95450443	4.470387	4.1234407	4.2481294	-0.99028146	0	4.9918432	14	14	14	1.0562282	1	2.7624595	0	10	9.090909	7.1111112	4.1326532	9.1428576	2.2145329	9.0641108	6.1692924	6.368185	2.6813617	8.1070004	1.3794875	5.7721939	1.5038276	2	3	1	2	0	0	2.6059999	0.80299997	-2.3716099	-1.68738	1.6460395	3.8320785	-43733.102	-46155.191	-204047.81	-217576.3	-129.21426	-52.745579	-11.47835	-9.2454205	11.47835	9.2454205	0.89910001	-0.1874	4.2099466	4.2549458	0	0.048308071	0.4524762	0.96906394	0.65973771	0	6	0	1	6	2	0	0	0.92064822	1.178712	-0.92064822	-1.178712	0.2819618	0.2137899	0.35981977	0.31032941	72.682106	24.997658	0	40.524761	0	0	0	17.238026	10.324173	0	14.708499	12.949531	0	0	8.701313	24.509808	53.552929	24.509808	0	0	0	0	0	13.566921	13.566921	7.7675405	9.1548758	0.74425679	0.78697503	0.46104303	0.42843127	0.11767265	0.1356919	0.25574321	0.21302497	0.538957	0.57156873	0.13807055	0.077333078	134.93634	131.78006	83.588707	71.741409	21.334461	22.721796	46.367134	35.671326	97.714775	95.709976	25.032671	12.949531	0.5	0.40000001	1	0.66666669	1.7841542	3.1997139	-41141.918	-42331.336	-202852.2	-213919.22	-133.39392	-46.415001	-11.35174	-9.5819902	11.35174	9.5819902	0.95958	-0.27965	1710.5793	748.55542	81.923203	320.70947	1643.3862	467.61383	1695.8492	708.78748	1313.8707	284.96066	294.27228	415.4754	102.43633	48.119312	181.30348	167.45139	181.30348	167.45139	4	3	0	0	3.4440377	2.2252886	0	1	0	0.81818181	2.4315	0.79409999	0	43.897076	7.7454643	5.2587838	23.862217	0	25.385227	0	0	27.047791	0	35.383869	0	0	0	70.572739	113.21043	0	33.326015	5.2434282	4.1011801	4.1511898	23.862217	23.862217	0	10.999887	25.385227	0	0	8.4290028	0	32.897186	113.21043	70.572739	7.7454643	5.2587838	33.326015	35.383869	3.3014438	2.0149269	0.89190507	1.5749452	0.64687699	0.68258744	37.299999	52.32	0.68007702	0.68403846	4.1699252	4.4594316	2.8566434	2.2482128	6.2384267	6.6247077	181.30348	167.45139	219.03053	204.23987	162.25	148.125	203.33252	175.71942	0	16.070677	0	17.742489	124.25941	109.55946	14.708499	12.949531	27.133842	33.813168	6.9871283	4.0601296	0.19570442	0.15315774	2.8077829	2.8882437	1.880867	2.047636	0.79850078	1.1467565	0.4044978	0.61992443	0.19088958	0.33780265	0.057455249	0.17412442	0.007605408	0.06564714	0	0.014935332	475.75	429.625	274.5	243.625	226.375	187.125	216.875	170.625	193.375	153.375	136.5	119.25	62.75	54.875	10.875	21.125	0.5	6.9462218	0.70710677	0.5	0.5	6.9641943	0.86602539	0.5	1.2247449	5.6789083	0.5	5.8736701	-1.8559061	-2.1979072	-1.8369386	-2.1844244	-1.81178	-2.1637459	-5.4741316	-6.5606351	-5.405292	-6.5491452	-5.2808924	-6.4149785	1.2388567	1.1639451	217.75	158.875	239.5	169.75	134.625	120.625	50.375	58.25	20	28	5.375	14.625	0.75	5.625	0	1.25	0.092766427	0.18704075	0.024783861	0.090842493	1.4766946	1.1345094	1.652871	1.0050646	2.085839	1.1391844	2.3226569	1.3472755	2.5004926	1.5076864	1.5425847	1.6306984	0.78688467	0.93731308	0.99161464	0.82503015	0.90307957	0.69701868	3.0274031	1.8703523	4.3164988	2.5844564	4.6579075	2.8060052	4.9049001	2.9317362	5.3380637	3.2543135	6.6519485	3.5785017	0	3.3773339	1.2645897	1.290599	343.88626	297.052	434.875	383.375	727.875	716	349.625	387.75	148.375	194.875	54.375	81.125	21	35	5.375	15.5	0.75	5.625	0	1.25	510.125	557.125	110.125	218	13.75	74.25	4	22.875	1	7	0	0.875	0	0	144.21399	151.16499	158	150	7	14	36	50
Capryllic acid	3-methoxybenzamide	No	OP	O=C(O)CCCCCCC	O=C(N)c1cc(OC)ccc1	1.8547434	2.4372683	-43535.641	-46021.992	-206281.64	-214664.83	-143.3098	-53.3853	-11.24267	-9.2864799	11.24267	9.2864799	1.02966	-0.23553	26.352688	22.785137	389.36496	336.28265	389.36496	336.28265	1	1	0	1	0	0	1	0	2	2	0	6	26	20	2	1	4	3	10	11	7	7	32.211433	31.909237	1.2389013	1.5954618	8	8	0	0	0	16	9	0	0	1	2	2	0	0	0	2.7821934	2.3716021	-2.6748424	-2.2609313	-0.33624497	-0.6138984	0.31047317	0.58952153	2.6223962	2.2287364	-2.5192654	-2.4584732	-0.27668977	-0.53748995	0.30315164	0.68307871	2.7806473	2.3453846	-2.4272974	-1.9707453	-0.16735956	-0.42037818	0.42282993	0.77024698	2.8692265	2.5346987	18.449312	12.052863	6	2	0.66666669	0.18181819	0	6	25	20	1	1	9	11	8	2	6	2	0.66666669	0.18181819	24	13	0	0	7.8199911	8.2675848	6.5981026	6.203248	5.7426405	4.809401	5.8199911	5.5604777	4.7700558	5.236382	3.9883912	3.1765389	3.5606601	2.0713673	3.615355	2.9663265	0	0	0	0	0.88883817	1.0222485	0.65841961	0.7401346	8	6	-4.9760909	6.3951464	7.2025838	3.5340168	-21.738903	-19.41781	-19.700735	-7.9871197	1.24E-14	9.01E-05	7.63E-06	0	2.51E+10	4.57E+10	-1.4115689	-5.2762184	2.51E+10	4.57E+10	-6.776505	-12.224558	0.88616526	4.1874585	9.6475105	10.522232	6.6358953	6.6607008	2.0381682	11.43069	-0.80122006	-0.81699502	-0.3277933	-0.43150508	0.017137067	0.04745524	2.3294387	2.0783234	-0.87253428	-1.3703276	-0.20670028	-0.34432814	0.012818459	0.14298879	2.45678	2.1860728	-0.53177094	-0.48338237	-0.17272645	-0.20834	0.11750613	0.16043587	2.5407503	2.3665345	0.038391538	0.014320168	2.2712932	2.9072011	4.8531961	7.5155182	2.0458338	2.940567	2.4496663	0.92007327	2.5292358	0.92007327	-2.13416	-1.4282674	0	0	0.95450443	4.4551148	4.1234407	4.2460785	-0.99028146	0	4.9918432	14	14	14	1.0562282	1	2.7624595	0	10	9.090909	7.1111112	4.1326532	9.1428576	2.5	9.0641108	6.1692924	6.368185	2.6813617	8.1070004	1.557312	5.7721939	1.5038276	2	3	1	2	0	0	2.6059999	0.84200001	-2.3716099	-1.68738	1.6460395	2.4007616	-43733.102	-46150.121	-204047.81	-213193.36	-129.21426	-47.803028	-11.47835	-9.1571102	11.47835	9.1571102	0.89910001	-0.40705001	4.2099466	4.2512074	0	0.048308071	0.29971701	0.96906394	0.70388353	0	6	0	1	6	2	0	0	0.92064822	1.1404934	-0.92064822	-1.1404934	0.2819618	0.21883751	0.35981977	0.3207891	72.682106	27.206198	0	38.316223	0	0	0	17.238026	10.324173	12.949531	14.708499	0	0	0	8.701313	36.764713	53.552929	12.254904	0	0	0	0	0	13.566921	13.566921	7.7675405	9.1548758	0.74425679	0.78697503	0.46104303	0.42843127	0.11767265	0.1356919	0.25574321	0.21302497	0.538957	0.57156873	0.13807055	0.077333078	134.93634	131.78006	83.588707	71.741409	21.334461	22.721796	46.367134	35.671326	97.714775	95.709976	25.032671	12.949531	0.5	0.5	1	1	1.7841542	2.4602141	-41141.918	-42333.41	-202852.2	-209065.2	-133.39392	-52.27676	-11.35174	-9.3828201	11.35174	9.3828201	0.95958	-0.35644999	1710.5793	902.12683	81.923203	269.89685	1643.3862	633.85114	1695.8492	900.50568	1313.8707	277.06885	294.27228	623.40216	102.43633	1.6558236	181.30348	167.45139	181.30348	167.45139	4	3	0	0	3.4440377	2.442914	0	1	0	0.18181819	2.4315	0.79409999	0	43.897076	7.7454643	5.2587838	23.862217	0	25.385227	0	0	27.047791	0	35.383869	0	0	0	70.572739	113.21043	0	33.326015	5.2434282	4.1011801	4.1511898	23.862217	23.862217	0	10.999887	25.385227	0	0	8.4290028	0	32.897186	113.21043	70.572739	7.7454643	5.2587838	33.326015	35.383869	3.3014438	2.3334084	0.89190507	1.5964022	0.64687699	0.27923176	37.299999	52.32	0.68007702	0.68403846	4.1699252	4.4594316	2.8566434	2.4086046	6.2384267	6.6027679	181.30348	167.45139	219.03053	204.23987	162.25	147.875	203.33252	170.41339	0	16.070677	0	17.742489	124.25941	109.55946	14.708499	12.949531	27.133842	33.813168	6.9871283	5.0051484	0.19570442	0.19775978	2.8077829	2.941407	1.880867	2.2728724	0.79850078	1.3862908	0.4044978	0.56084126	0.19088958	0.23217136	0.057455249	0.092002586	0.007605408	0.033553623	0	0.005790888	475.75	439	274.5	256.125	226.375	193.125	216.875	163	193.375	131.375	136.5	98.25	62.75	57.875	10.875	33	0.5	6.5	0.70710677	6.5192022	0.5	0.5	0.86602539	0.5	1.2247449	0.5	0.5	0.70710677	-1.8559061	-2.1421161	-1.8369386	-2.1287825	-1.81178	-2.1233294	-5.4741316	-6.4073396	-5.405292	-6.3706994	-5.2808924	-6.1575761	1.2388567	1.1720406	217.75	153.5	239.5	192.25	134.625	135.25	50.375	47.125	20	17.75	5.375	7.125	0.75	2.875	0	0.625	0.092766427	0.1223301	0.024783861	0.048312884	1.4766946	0.6557731	1.652871	0.57908589	2.085839	0.65317345	2.3226569	0.77698535	2.5004926	0.94503182	1.5425847	0.96026289	0.78688467	0.76151299	0.99161464	0.48754361	0.90307957	0.68025154	3.0274031	1.3320113	4.3164988	2.0154154	4.6579075	2.9007404	4.9049001	4.3531113	5.3380637	5.1898084	6.6519485	5.6365938	0	5.6027002	1.2645897	1.2812666	343.88626	298.92297	434.875	383	727.875	743.25	349.625	430.375	148.375	202.875	54.375	67	21	23.625	5.375	7.875	0.75	2.875	0	0.625	510.125	589.75	110.125	238.125	13.75	67.625	4	19.875	1	5.875	0	0.75	0	0	144.21399	151.16499	158	156	7	13	36	50
Capryllic acid	4-methoxybenzamide	Yes	OP	O=C(O)CCCCCCC	O=C(N)c1ccc(OC)cc1	1.8547434	2.7908022	-43535.641	-46022.719	-206281.64	-212638.92	-143.3098	-54.113819	-11.24267	-9.3162498	11.24267	9.3162498	1.02966	-0.16508999	26.352688	22.785137	389.36496	335.47723	389.36496	335.47723	1	1	0	1	0	0	1	0	2	2	0	6	26	20	2	1	4	3	10	11	7	7	32.211433	31.909237	1.2389013	1.5954618	8	8	0	0	0	16	9	0	0	1	2	2	0	0	0	2.7821934	2.2813592	-2.6748424	-2.259567	-0.33624497	-0.60869431	0.31047317	0.61790943	2.6223962	2.2241788	-2.5192654	-2.4582722	-0.27668977	-0.52005011	0.30315164	0.67466301	2.7806473	2.3450496	-2.4272974	-1.9693396	-0.16735956	-0.4403376	0.42282993	0.78541851	2.8692265	2.5315619	18.449312	12.052863	6	2	0.66666669	0.18181819	0	6	25	20	1	1	9	11	8	2	6	2	0.66666669	0.18181819	24	13	0	0	7.8199911	8.2675848	6.5981026	6.203248	5.7426405	4.809401	5.8199911	5.5604777	4.7700558	5.236382	3.9883912	3.1765389	3.5606601	2.0713673	3.615355	2.9663265	0	0	0	0	0.88883817	1.0443177	0.65841961	0.7401346	8	7	-4.9760909	11.421377	7.2025838	3.6022806	-21.738903	-15.469931	-19.700735	-4.0764575	1.24E-14	3.76E-14	7.63E-06	0	2.51E+10	3.32E+09	-1.4115689	-5.5599508	2.51E+10	3.32E+09	-6.776505	-11.852871	0.88616526	4.2032394	9.6475105	10.610707	6.6358953	7.6923141	2.0381682	11.393473	-0.80122006	-0.81698471	-0.3277933	-0.42801765	0.017137067	0.055204235	2.3294387	2.0724409	-0.87253428	-1.3703341	-0.20670028	-0.3240791	0.012818459	0.14551947	2.45678	2.1824493	-0.53177094	-0.48338148	-0.17272645	-0.20907372	0.11750613	0.16667524	2.5407503	2.3612549	0.038391538	0.010801971	2.2712932	2.8965302	4.8531961	7.5536389	2.0458338	3.0559096	2.4496663	0.91999841	2.5292358	0.91999841	-2.13416	-1.4228939	0	0	0.95450443	4.4672742	4.1234407	4.2477112	-0.99028146	0	4.9918432	14	14	14	1.0562282	1	2.7624595	0	10	9.090909	7.1111112	4.1326532	9.1428576	2.5	9.0641108	6.1692924	6.368185	2.6813617	8.1070004	1.557312	5.7721939	1.5038276	2	3	1	2	0	0	2.6059999	0.80500001	-2.3716099	-1.68738	1.6460395	2.9642148	-43733.102	-46151.426	-204047.81	-211369.16	-129.21426	-49.903641	-11.47835	-9.2033005	11.47835	9.2033005	0.89910001	-0.37575999	4.2099466	4.2512074	0	0.048308071	0.14604449	0.96906394	0.85708708	0	6	0	1	6	2	0	0	0.92064822	1.1375433	-0.92064822	-1.1375433	0.2819618	0.21933587	0.35981977	0.32162181	72.682106	27.206198	0	38.316223	0	0	0	17.238026	10.324173	12.949531	14.708499	0	0	0	8.701313	49.019615	53.552929	0	0	0	0	0	0	13.566921	13.566921	7.7675405	9.1548758	0.74425679	0.78697503	0.46104303	0.42843127	0.11767265	0.1356919	0.25574321	0.21302497	0.538957	0.57156873	0.13807055	0.077333078	134.93634	131.78006	83.588707	71.741409	21.334461	22.721796	46.367134	35.671326	97.714775	95.709976	25.032671	12.949531	0.5	0.42857143	1	0.75	1.7841542	2.9696717	-41141.918	-42333.941	-202852.2	-207259.55	-133.39392	-52.806019	-11.35174	-9.3819904	11.35174	9.3819904	0.95958	-0.28814	1710.5793	1021.5976	81.923203	148.96545	1643.3862	874.22925	1695.8492	1020.0005	1313.8707	240.87384	294.27228	779.1087	102.43633	1.6150984	181.30348	167.45139	181.30348	167.45139	4	4	0	0	3.4440377	2.5996466	0	1	0	0.81818181	2.4315	0.79409999	0	43.897076	7.7454643	5.2587838	23.862217	0	25.385227	0	0	27.047791	0	35.383869	0	0	0	70.572739	113.21043	0	33.326015	5.2434282	4.1011801	4.1511898	23.862217	23.862217	0	10.999887	25.385227	0	0	8.4290028	0	32.897186	113.21043	70.572739	7.7454643	5.2587838	33.326015	35.383869	3.3014438	2.6823459	0.89190507	1.248961	0.64687699	0.27878299	37.299999	52.32	0.68007702	0.68403846	4.1699252	4.4594316	2.8566434	2.5410447	6.2384267	6.5738969	181.30348	167.45139	219.03053	204.23987	162.25	144.75	203.33252	171.24382	0	16.070677	0	17.742489	124.25941	109.55946	14.708499	12.949531	27.133842	33.813168	6.9871283	5.7777185	0.19570442	0.19744363	2.8077829	2.9825158	1.880867	2.3541722	0.79850078	1.4364007	0.4044978	0.55877298	0.19088958	0.23032868	0.057455249	0.086978264	0.007605408	0.033950612	0	0.004726995	475.75	443.375	274.5	259.25	226.375	192.75	216.875	160.75	193.375	135.75	136.5	101.875	62.75	65.5	10.875	39.625	0.5	0.5	0.70710677	0.5	0.5	0.70710677	0.86602539	0.5	1.2247449	0.5	0.5	0.70710677	-1.8559061	-2.1104138	-1.8369386	-2.1099284	-1.81178	-2.0933106	-5.4741316	-6.4074283	-5.405292	-6.3240848	-5.2808924	-6.3221684	1.2388567	1.1757103	217.75	168.875	239.5	204.875	134.625	141	50.375	45.5	20	17.125	5.375	7.875	0.75	2.5	0	0.5	0.092766427	0.11997406	0.024783861	0.052099533	1.4766946	0.69625354	1.652871	0.69731128	2.085839	0.99574584	2.3226569	1.2582181	2.5004926	1.4440287	1.5425847	0.87712914	0.78688467	0.088403128	0.99161464	0.41167235	0.90307957	0.82210129	3.0274031	1.6333593	4.3164988	2.3517029	4.6579075	3.4187515	4.9049001	4.7999978	5.3380637	5.8536463	6.6519485	6.1035085	0	6.0469999	1.2645897	1.2733648	343.88626	298.0293	434.875	379.5	727.875	765.625	349.625	449.875	148.375	206.625	54.375	65.5	21	23.125	5.375	8.375	0.75	2.5	0	0.5	510.125	596.75	110.125	245	13.75	65.625	4	20	1	6	0	0.5	0	0	144.21399	151.16499	158	162	7	13	36	50
Capryllic acid	2-methylbenzamide	No	OP	O=C(O)CCCCCCC	O=C(N)c1c(C)cccc1	1.8547434	3.3556333	-43535.641	-38641.793	-206281.64	-181376.33	-143.3098	-22.184971	-11.24267	-9.5841103	11.24267	9.5841103	1.02966	-0.076520003	26.352688	21.983137	389.36496	316.92264	389.36496	316.92264	1	1	0	1	0	0	1	0	2	1	0	6	26	19	2	1	4	2	10	10	7	7	32.211433	28.181297	1.2389013	1.4832262	8	8	0	0	0	16	9	0	0	1	2	1	0	0	0	2.7821934	2.4522195	-2.6748424	-2.2949464	-0.33624497	-0.52643955	0.31047317	0.58827847	2.6223962	2.2725887	-2.5192654	-2.4642794	-0.27668977	-0.42567736	0.30315164	0.6819995	2.7806473	2.3768928	-2.4272974	-2.0001154	-0.16735956	-0.3971394	0.42282993	0.72206765	2.8692265	2.5794847	18.449312	10.136863	6	1	0.66666669	0.1	0	6	25	19	1	1	9	10	8	2	6	1	0.66666669	0.1	24	12	0	0	7.8199911	7.5604777	6.5981026	5.7949996	5.7426405	4.809401	5.8199911	5.5604777	4.7700558	4.7152143	3.9883912	3.0701497	3.5606601	2.5773504	3.615355	3.5605135	0	0	0	0	0.88883817	0.98571372	0.65841961	0.6982491	8	5	-4.9760909	9.7442207	7.2025838	2.2760367	-21.738903	-11.468521	-19.700735	-3.2829742	1.24E-14	0.000135167	7.63E-06	0	2.51E+10	2.68E+11	-1.4115689	-2.0331864	2.51E+10	2.68E+11	-6.776505	-11.72131	0.88616526	4.0835924	9.6475105	6.7316403	6.6358953	6.6674309	2.0381682	8.1855469	-0.80122006	-0.81704086	-0.3277933	-0.34146017	0.017137067	0.060865533	2.3294387	2.103482	-0.87253428	-1.3703308	-0.20670028	-0.22331063	0.012818459	0.1405925	2.45678	2.1954825	-0.53177094	-0.4791854	-0.17272645	-0.18358403	0.11750613	0.16048983	2.5407503	2.3959639	0.038391538	0.041193821	2.2712932	1.9822016	4.8531961	6.4323268	2.0458338	1.8845091	2.4496663	1.4805064	2.5292358	1.4805064	-2.13416	-1.6933185	0	0	0.95450443	4.2678919	4.1234407	4.040843	-0.99028146	0	4.9918432	14	14	14	1.0562282	1	2.7624595	0	10	8.1000004	7.1111112	3.4082839	9.1428576	1.9911112	9.0641108	5.2554688	6.368185	2.0894046	8.1070004	1.1643749	5.7721939	1.09808	2	2	1	2	0	0	2.6059999	1.145	-2.3716099	-2.11092	1.6460395	3.5351949	-43733.102	-38732.316	-204047.81	-180127.56	-129.21426	-20.58934	-11.47835	-9.59478	11.47835	9.59478	0.89910001	-0.18227001	4.2099466	4.0626645	0	0.048308071	0.35455284	0.96906394	0.68002295	0	6	0	1	6	1	0	0	0.92064822	0.94060105	-0.92064822	-0.94060105	0.2819618	0.26552799	0.35981977	0.38895503	72.682106	15.004698	0	17.061544	0	0	0	17.238026	10.324173	12.949531	14.708499	0	0	0	8.701313	33.211121	53.552929	36.764713	0	0	0	0	0	13.566921	13.566921	7.7675405	6.6511192	0.74425679	0.78243309	0.46104303	0.59163827	0.11767265	0.13262282	0.25574321	0.21756692	0.538957	0.40836176	0.13807055	0.084944107	134.93634	119.2801	83.588707	90.193871	21.334461	20.21804	46.367134	33.167572	97.714775	62.253799	25.032671	12.949531	0.5	0.40000001	1	0.66666669	1.7841542	3.375421	-41141.918	-35571.645	-202852.2	-176212.33	-133.39392	-22.473249	-11.35174	-9.6924801	11.35174	9.6924801	0.95958	-0.080159999	1710.5793	640.38373	81.923203	223.19135	1643.3862	428.07513	1695.8492	629.50098	1313.8707	270.05072	294.27228	357.47525	102.43633	12.857742	181.30348	152.44768	181.30348	152.44768	4	3	0	0	3.4440377	2.1766391	0	1	0	0.1	2.4315	1.09392	0	32.897186	7.7454643	5.2587838	23.862217	0	25.385227	0	0	30.233366	0	0	0	0	0	70.572739	113.21043	0	33.326015	33.326015	4.1011801	3.9696901	23.862217	23.862217	0	0	25.385227	0	0	6.37115	0	32.897186	113.21043	70.572739	7.7454643	5.2587838	33.326015	33.326015	3.3014438	1.934359	0.89190507	1.6966461	0.64687699	0.39260253	37.299999	43.09	0.68007702	0.72192812	4.1699252	4.321928	2.8566434	2.1508632	6.2384267	6.3392239	181.30348	152.44768	219.03053	193.57848	162.25	137.125	203.33252	161.5265	0	13.566921	0	17.742489	124.25941	97.059509	14.708499	12.949531	27.133842	31.30941	6.9871283	5.5076456	0.19570442	0.24896024	2.8077829	2.9334712	1.880867	2.1369221	0.79850078	1.086759	0.4044978	0.48707041	0.19088958	0.22500554	0.057455249	0.093774132	0.007605408	0.036886763	0	0.007750335	475.75	443.75	274.5	248.5	226.375	188.625	216.875	166.875	193.375	143.125	136.5	116.875	62.75	61.25	10.875	27.125	0.5	0.5	0.70710677	0.5	0.5	0.70710677	0.86602539	0.70710677	1.2247449	0.5	0.5	0.5	-1.8559061	-2.1767681	-1.8369386	-2.1647606	-1.81178	-2.1616585	-5.4741316	-6.4895892	-5.405292	-6.4377151	-5.2808924	-6.4141817	1.2388567	1.1453627	217.75	130.75	239.5	146.5	134.625	86.625	50.375	33.875	20	14.375	5.375	6.375	0.75	2.75	0	0.5	0.092766427	0.11398277	0.024783861	0.046441946	1.4766946	1.0956171	1.652871	0.9639799	2.085839	1.0772038	2.3226569	1.3586004	2.5004926	1.5964013	1.5425847	1.5651569	0.78688467	0.63523316	0.99161464	0.51671469	0.90307957	0.77928686	3.0274031	2.1253989	4.3164988	3.1520483	4.6579075	3.8580523	4.9049001	4.4489665	5.3380637	5.0633683	6.6519485	5.224546	0	5.0328765	1.2645897	1.2822367	343.88626	279.39459	434.875	358.25	727.875	679.625	349.625	359.25	148.375	157.5	54.375	56	21	21.5	5.375	7.75	0.75	2.75	0	0.5	510.125	548.875	110.125	212.75	13.75	70.875	4	22.125	1	7.125	0	1.375	0	0	144.21399	135.166	158	114	7	12	36	46
Capryllic acid	3-methylbenzamide	No	OP	O=C(O)CCCCCCC	O=C(N)c1cc(C)ccc1	1.8547434	3.3975573	-43535.641	-38642.844	-206281.64	-178162.97	-143.3098	-23.237789	-11.24267	-9.6496096	11.24267	9.6496096	1.02966	-0.17439	26.352688	21.983137	389.36496	320.50458	389.36496	320.50458	1	1	0	1	0	0	1	0	2	1	0	6	26	19	2	1	4	2	10	10	7	7	32.211433	28.181297	1.2389013	1.4832262	8	8	0	0	0	16	9	0	0	1	2	1	0	0	0	2.7821934	2.3725212	-2.6748424	-2.2890062	-0.33624497	-0.57894164	0.31047317	0.6277042	2.6223962	2.2538128	-2.5192654	-2.459646	-0.27668977	-0.47437739	0.30315164	0.69100052	2.7806473	2.3759024	-2.4272974	-1.992982	-0.16735956	-0.43203786	0.42282993	0.77357233	2.8692265	2.564034	18.449312	10.136863	6	1	0.66666669	0.1	0	6	25	19	1	1	9	10	8	2	6	1	0.66666669	0.1	24	12	0	0	7.8199911	7.5604777	6.5981026	5.7949996	5.7426405	4.809401	5.8199911	5.5604777	4.7700558	4.6983771	3.9883912	3.0641665	3.5606601	2.5713673	3.615355	3.5436769	0	0	0	0	0.88883817	0.96289223	0.65841961	0.6982491	8	5	-4.9760909	1.9848717	7.2025838	2.1835983	-21.738903	-15.04337	-19.700735	-9.5909004	1.24E-14	6.37E-15	7.63E-06	0	2.51E+10	6.33E+11	-1.4115689	-3.3202224	2.51E+10	6.33E+11	-6.776505	-12.476346	0.88616526	3.9855051	9.6475105	5.2123423	6.6358953	5.4066691	2.0381682	5.4524698	-0.80122006	-0.81707257	-0.3277933	-0.36714935	0.017137067	0.069303557	2.3294387	2.090143	-0.87253428	-1.3703432	-0.20670028	-0.24521233	0.012818459	0.1510638	2.45678	2.1883729	-0.53177094	-0.47907156	-0.17272645	-0.20004645	0.11750613	0.17579947	2.5407503	2.3837216	0.038391538	0.015019448	2.2712932	1.9816669	4.8531961	6.4235063	2.0458338	1.8736858	2.4496663	1.4830941	2.5292358	1.4830941	-2.13416	-1.6928421	0	0	0.95450443	4.2678924	4.1234407	4.040843	-0.99028146	0	4.9918432	14	14	14	1.0562282	1	2.7624595	0	10	8.1000004	7.1111112	3.4082839	9.1428576	2.2857144	9.0641108	5.2554688	6.368185	2.0894046	8.1070004	1.336655	5.7721939	1.09808	2	2	1	2	0	0	2.6059999	1.184	-2.3716099	-2.11092	1.6460395	3.4425669	-43733.102	-38729.516	-204047.81	-177262.45	-129.21426	-17.79425	-11.47835	-9.6228704	11.47835	9.6228704	0.89910001	-0.39816001	4.2099466	4.0589261	0	0.048308071	0.26342458	0.96906394	0.74091768	0	6	0	1	6	1	0	0	0.92064822	0.93862975	-0.92064822	-0.93862975	0.2819618	0.26582408	0.35981977	0.38977951	72.682106	15.004698	0	17.061544	0	0	0	17.238026	10.324173	12.949531	14.708499	0	0	0	8.701313	45.466026	53.552929	24.509808	0	0	0	0	0	13.566921	13.566921	7.7675405	6.6511192	0.74425679	0.78243309	0.46104303	0.59163827	0.11767265	0.13262282	0.25574321	0.21756692	0.538957	0.40836176	0.13807055	0.084944107	134.93634	119.2801	83.588707	90.193871	21.334461	20.21804	46.367134	33.167572	97.714775	62.253799	25.032671	12.949531	0.5	0.40000001	1	0.66666669	1.7841542	3.3851993	-41141.918	-35572.828	-202852.2	-173424.64	-133.39392	-23.6556	-11.35174	-9.6903696	11.35174	9.6903696	0.95958	-0.31608999	1710.5793	729.42969	81.923203	191.73344	1643.3862	539.27649	1695.8492	727.84949	1313.8707	213.15866	294.27228	514.69073	102.43633	1.5803201	181.30348	152.44768	181.30348	152.44768	4	3	0	0	3.4440377	2.3230469	0	1	0	0.1	2.4315	1.09392	0	32.897186	7.7454643	5.2587838	23.862217	0	25.385227	0	0	30.233366	0	0	0	0	0	70.572739	113.21043	0	33.326015	33.326015	4.1011801	3.9696901	23.862217	23.862217	0	0	25.385227	0	0	6.37115	0	32.897186	113.21043	70.572739	7.7454643	5.2587838	33.326015	33.326015	3.3014438	2.343612	0.89190507	1.432463	0.64687699	0.28721869	37.299999	43.09	0.68007702	0.72192812	4.1699252	4.321928	2.8566434	2.2245147	6.2384267	6.3255587	181.30348	152.44768	219.03053	193.57848	162.25	140.375	203.33252	162.81767	0	13.566921	0	17.742489	124.25941	97.059509	14.708499	12.949531	27.133842	31.30941	6.9871283	5.8931985	0.19570442	0.22512236	2.8077829	2.9285431	1.880867	2.0772357	0.79850078	1.1664014	0.4044978	0.48307699	0.19088958	0.22631633	0.057455249	0.091122448	0.007605408	0.037723511	0	0.002318737	475.75	439.625	274.5	255.25	226.375	194	216.875	170.875	193.375	147	136.5	104	62.75	58.375	10.875	31.875	0.5	6.5	0.70710677	0.5	0.5	6.5192022	0.86602539	0.5	1.2247449	0.5	0.5	1	-1.8559061	-2.0950401	-1.8369386	-2.0781298	-1.81178	-2.0758641	-5.4741316	-6.4584117	-5.405292	-6.4049492	-5.2808924	-5.9722304	1.2388567	1.1572834	217.75	135.125	239.5	145.375	134.625	101.75	50.375	38.5	20	16.25	5.375	7.25	0.75	3	0	0.25	0.092766427	0.11340206	0.024783861	0.045354791	1.4766946	1.1332322	1.652871	1.0308877	2.085839	1.256081	2.3226569	1.5414611	2.5004926	1.802081	1.5425847	1.5866282	0.78688467	0.74815756	0.99161464	0.46073383	0.90307957	0.91160041	3.0274031	2.3083344	4.3164988	3.3034763	4.6579075	4.1188235	4.9049001	4.6437812	5.3380637	5.2100401	6.6519485	5.532908	0	5.4720721	1.2645897	1.2791324	343.88626	286.81549	434.875	366.875	727.875	691.75	349.625	368.375	148.375	167.5	54.375	57.375	21	22	5.375	7.75	0.75	3	0	0.25	510.125	556.625	110.125	223	13.75	65.75	4	18.875	1	5.75	0	0.5	0	0	144.21399	135.166	158	117	7	11	36	46
Capryllic acid	4-methylbenzamide	Yes	OP	O=C(O)CCCCCCC	O=C(N)c1ccc(C)cc1	1.8547434	3.805017	-43535.641	-38643.016	-206281.64	-177404.09	-143.3098	-23.245331	-11.24267	-9.65347	11.24267	9.65347	1.02966	-0.21768001	26.352688	21.983137	389.36496	321.11249	389.36496	321.11249	1	1	0	1	0	0	1	0	2	1	0	6	26	19	2	1	4	2	10	10	7	7	32.211433	28.181297	1.2389013	1.4832262	8	8	0	0	0	16	9	0	0	1	2	1	0	0	0	2.7821934	2.3101141	-2.6748424	-2.2873402	-0.33624497	-0.64700824	0.31047317	0.69764048	2.6223962	2.2483799	-2.5192654	-2.4589057	-0.27668977	-0.53807992	0.30315164	0.69487619	2.7806473	2.3756328	-2.4272974	-1.9910978	-0.16735956	-0.47558349	0.42282993	0.85431087	2.8692265	2.5595021	18.449312	10.136863	6	1	0.66666669	0.1	0	6	25	19	1	1	9	10	8	2	6	1	0.66666669	0.1	24	12	0	0	7.8199911	7.5604777	6.5981026	5.7949996	5.7426405	4.809401	5.8199911	5.5604777	4.7700558	4.6983771	3.9883912	3.0641665	3.5606601	2.5713673	3.615355	3.5436769	0	0	0	0	0.88883817	0.96289223	0.65841961	0.6982491	8	6	-4.9760909	1.7620943	7.2025838	2.2089384	-21.738903	-15.279956	-19.700735	-9.8216419	1.24E-14	4.26E-14	7.63E-06	0	2.51E+10	3.92E+09	-1.4115689	-1.7270333	2.51E+10	3.92E+09	-6.776505	-12.511865	0.88616526	3.9617312	9.6475105	5.1879759	6.6358953	5.4130669	2.0381682	5.4583135	-0.80122006	-0.8170014	-0.3277933	-0.38691753	0.017137067	0.080421023	2.3294387	2.0835216	-0.87253428	-1.3703294	-0.20670028	-0.26386139	0.012818459	0.16445385	2.45678	2.1845284	-0.53177094	-0.47882202	-0.17272645	-0.21605732	0.11750613	0.19305076	2.5407503	2.3775785	0.038391538	0.013499177	2.2712932	1.9816463	4.8531961	6.4246197	2.0458338	1.8747274	2.4496663	1.4827996	2.5292358	1.4827996	-2.13416	-1.6924021	0	0	0.95450443	4.2678924	4.1234407	4.040843	-0.99028146	0	4.9918432	14	14	14	1.0562282	1	2.7624595	0	10	8.1000004	7.1111112	3.4082839	9.1428576	2.2857144	9.0641108	5.2554688	6.368185	2.0894046	8.1070004	1.336655	5.7721939	1.09808	2	2	1	2	0	0	2.6059999	1.147	-2.3716099	-2.11092	1.6460395	3.4966872	-43733.102	-38729.77	-204047.81	-176482.55	-129.21426	-18.04668	-11.47835	-9.6500702	11.47835	9.6500702	0.89910001	-0.46908	4.2099466	4.0589261	0	0.048308071	0.17617375	0.96906394	0.82792163	0	6	0	1	6	1	0	0	0.92064822	0.93841612	-0.92064822	-0.93841612	0.2819618	0.26587591	0.35981977	0.38986835	72.682106	15.004698	0	17.061544	0	0	0	17.238026	10.324173	12.949531	14.708499	0	0	0	8.701313	43.257484	53.552929	26.718348	0	0	0	0	0	13.566921	13.566921	7.7675405	6.6511192	0.74425679	0.78243309	0.46104303	0.59163827	0.11767265	0.13262282	0.25574321	0.21756692	0.538957	0.40836176	0.13807055	0.084944107	134.93634	119.2801	83.588707	90.193871	21.334461	20.21804	46.367134	33.167572	97.714775	62.253799	25.032671	12.949531	0.5	0.5	1	1	1.7841542	3.7616386	-41141.918	-35572.949	-202852.2	-172734.45	-133.39392	-23.77895	-11.35174	-9.6449203	11.35174	9.6449203	0.95958	-0.34959999	1710.5793	773.29382	81.923203	135.95567	1643.3862	638.9184	1695.8492	771.71356	1313.8707	253.41277	294.27228	518.30072	102.43633	1.5803201	181.30348	152.44768	181.30348	152.44768	4	3	0	0	3.4440377	2.3918753	0	1	0	0.1	2.4315	1.09392	0	32.897186	7.7454643	5.2587838	23.862217	0	25.385227	0	0	30.233366	0	0	0	0	0	70.572739	113.21043	0	33.326015	33.326015	4.1011801	3.9696901	23.862217	23.862217	0	0	25.385227	0	0	6.37115	0	32.897186	113.21043	70.572739	7.7454643	5.2587838	33.326015	33.326015	3.3014438	2.4720409	0.89190507	1.3010706	0.64687699	0.28721645	37.299999	43.09	0.68007702	0.72192812	4.1699252	4.321928	2.8566434	2.3442218	6.2384267	6.3056221	181.30348	152.44768	219.03053	193.57848	162.25	140.375	203.33252	162.1768	0	13.566921	0	17.742489	124.25941	97.059509	14.708499	12.949531	27.133842	31.30941	6.9871283	6.2479401	0.19570442	0.23329835	2.8077829	2.9396281	1.880867	2.1289504	0.79850078	1.164983	0.4044978	0.48218927	0.19088958	0.22758242	0.057455249	0.094376348	0.007605408	0.038869463	0	0.003747573	475.75	446.5	274.5	259.75	226.375	195.75	216.875	173.25	193.375	152.875	136.5	114.625	62.75	67.75	10.875	36	0.5	2.0615528	0.70710677	0.5	0.5	1.5811388	0.86602539	0.5	1.2247449	0.5	0.5	0.70710677	-1.8559061	-2.0697124	-1.8369386	-2.0691376	-1.81178	-2.0578001	-5.4741316	-6.3207417	-5.405292	-6.2385993	-5.2808924	-5.9944386	1.2388567	1.162964	217.75	143.25	239.5	150.625	134.625	99.875	50.375	36.75	20	16.125	5.375	8	0.75	3.25	0	0.25	0.092766427	0.11302682	0.024783861	0.05050505	1.4766946	1.1418591	1.652871	1.1099908	2.085839	1.4421363	2.3226569	1.7202605	2.5004926	1.9524918	1.5425847	1.4032946	0.78688467	0.52573556	0.99161464	0.54823792	0.90307957	0.93121225	3.0274031	2.3865438	4.3164988	3.502857	4.6579075	4.3332839	4.9049001	4.8114443	5.3380637	5.4735327	6.6519485	5.5899043	0	5.3257923	1.2645897	1.26926	343.88626	286.58432	434.875	363.75	727.875	701.375	349.625	377.625	148.375	166.125	54.375	56.375	21	22.125	5.375	8.75	0.75	3.25	0	0.25	510.125	558.125	110.125	227	13.75	66.25	4	19.625	1	6	0	0.75	0	0	144.21399	135.166	158	120	7	11	36	46
L-Glutamic acid	2-nitrobenzoic acid	No	OP	O=C(O)C(N)CCC(=O)O	O=[N+]([O-])c1c(C(=O)O)cccc1	3.3428826	6.3540125	-51995.66	-56506.293	-223294.67	-253935.31	-199.96776	-56.293678	-10.38411	-10.89665	10.38411	10.89665	0.78592998	-1.31308	19.109137	19.961966	315.99655	315.18402	315.99655	315.18402	0	1	0	1	2	0	4	0	5	2	0	6	19	17	5	2	10	4	10	12	3	7	32.571659	30.225744	1.7142978	1.7779849	5	7	0	0	0	9	5	0	1	1	4	4	0	0	0	3.3270686	2.5854459	-2.5276494	-2.1301708	-0.51661867	-0.58933073	0.44800958	0.65857124	2.5791686	2.2703171	-2.7298291	-2.1223109	-0.47954121	-0.50704771	0.39326218	0.7210108	2.536978	2.3255181	-2.302597	-1.8805166	-0.30410931	-0.43030608	0.58211863	0.7895571	2.7989013	2.5042048	11.094863	7.6800351	4	2	0.44444445	0.16666667	0	6	18	17	2	2	9	12	5	1	4	2	0.44444445	0.16666667	16	9	0	0	8.1462641	9.1378279	5.2798381	5.9285731	2.9915638	3.809401	3.1462643	4.5604777	4.536581	5.6258979	2.7392721	3.0938363	1.5504768	2.0773504	1.6498299	2.9831634	1	0	1	0	1.1619349	1.2310865	0.86488354	0.89415747	6	5	14.942115	20.702192	4.6472468	7.2294078	-3.9014797	-14.847375	-2.9531686	-1.4736782	0.00023079	0.000189208	0	0	1.91E+10	1.69E+12	-3.7073209	-4.4527168	1.91E+10	1.69E+12	-22.375725	-14.593345	2.1983304	3.2006845	14.938221	18.743385	11.049476	11.745589	0.94831109	13.373696	-0.81171149	-0.72897232	-0.47793251	-0.46389544	0.089774042	0.12072768	2.1380129	2.0788631	-1.3635063	-0.85474324	-0.44385099	-0.31031492	0.054200001	0.18724751	2.0707667	2.1476982	-0.51269746	-0.49113667	-0.23950385	-0.21994182	0.20623049	0.23353656	2.3439405	2.3203974	0.38274732	0.030673778	6.3743968	5.0317793	10.205877	5.4978933	2.7650878	2.5286608	-3.9353192	1.2734691	-1.2645046	1.5423065	0.27830032	-2.0915129	0	0	1.9090978	5.4038501	3.4107523	4.1094437	-0.99667877	-0.99922603	4.8077769	3.8890491	11.788505	14	1.0621699	1.0063382	8.5977154	4.2709265	10	10.083333	4.7603307	4.296875	5.5308642	2.4930749	8.1884441	6.7430162	3.8015206	2.7548637	4.3267159	1.5457405	3.112854	1.5480075	5	5	4	1	0	0	-3.36373	1.516	0.64273	-2.14451	0.97624999	5.8332024	-52217.012	-56673.402	-222191.5	-252318.98	-185.01578	-48.662449	-11.05977	-10.63893	11.05977	10.63893	0.68911999	-1.2446899	3.308836	3.9593544	1	0.36866552	0.50363976	0.88493556	0.56691289	0	6	0	1	4	2	0	0	1.5287807	1.2613411	-1.5287807	-1.2613411	0.18089668	0.23611037	0.21668693	0.25950474	25.762857	12.254904	7.4113464	21.089579	17.238026	2.2085397	0	0	20.648346	10.324173	29.416998	21.408051	0	0	8.701313	12.254904	0	24.509808	0	0	0	0	0	27.133842	47.497971	22.186199	7.7675405	0.37295863	0.4539279	0.3660678	0.57766032	0.31116956	0.34689355	0.6270414	0.54607213	0.63393217	0.42233968	0.3158718	0.19917855	59.113544	72.317734	58.021355	92.03022	49.320042	55.265511	99.385384	86.997734	100.47758	67.285248	50.065342	31.732224	0.5	0.40000001	1	0.66666669	1.1180958	6.0714993	-47726.57	-51663.715	-218537.23	-246172.5	-189.25925	-68.8899	-9.9783897	-10.9046	9.9783897	10.9046	0.722	-1.28169	750.3999	852.42932	245.51512	414.6886	589.32837	466.78662	665.95624	823.38336	260.33844	384.44003	389.70755	436.20477	100.35391	31.784515	158.49893	159.31546	158.49893	159.31546	3	3	0	1	2.2583735	2.2584734	0	1	0	0	-0.73689997	1.293	32.897186	0	15.490929	14.83108	51.706402	0	50.770454	76.320236	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	0	2.7567475	3.2481	4.0055699	47.724434	30.947832	0	0	50.770454	76.320236	3.9819686	3.185575	32.897186	2.7567475	37.736813	70.572739	15.490929	7.7454643	0	0	1.7454439	1.9347379	1.2053995	1.6330873	1.0798464	0.33884865	100.62	83.120003	0.68007702	0.65002245	4.1699252	4.5849624	2.5111432	2.2819316	6.2897353	6.8899331	158.49893	159.31546	170.11539	186.90221	126.625	135.75	161.85645	162.56578	0	0	0	0	38.31654	76.170105	29.416998	48.639549	72.01017	27.133842	1.8778496	4.733634	0.027155692	0.14361867	3.2949085	2.9683447	2.9729669	2.4274874	2.3023713	1.6398383	1.4035535	0.84196991	0.77377725	0.32915705	0.31723797	0.073528334	0.077457294	0.003252617	0.031051176	0	195.5	418.5	103.375	226.25	70.125	163.375	52.375	132.375	39.25	111.625	26.25	85.75	11.25	47.625	2.125	24.125	0.5	7.0887237	7.5828753	6.8738637	7.5	0.70710677	0.70710677	0.5	0.5	0.70710677	1.118034	0.5	-2.0447967	-2.2728889	-1.8003248	-2.2499936	-1.7949545	-2.2314031	-7.8708463	-5.4909844	-7.6972055	-5.2129159	-7.5388541	-4.9392242	1.1712255	1.1661441	291.75	191.625	370	283	284.75	231.875	136.5	91.5	60.75	28.25	24.75	7	6.625	0.25	2.25	0	1.0017825	0.17750573	0.49880669	0.052880075	1.4688252	1.4815019	1.375146	1.5059248	1.2909509	1.6592076	1.7982686	2.1005094	2.2258976	2.3891401	2.6284389	2.4459577	3.246686	1.637305	2.5675299	0.90588033	0.36211377	0.45692596	0.56286919	1.4336166	0.64170009	2.0111544	0.6111635	2.5311062	0.74766243	3.0805688	1.0671606	4.1225567	2.6336448	4.9418616	4.2226515	0	1.212149	1.2744392	266.9845	291.3046	323.625	371.25	852.75	769.375	630.75	482.625	381.75	260	167.75	95.375	70.25	29	26.125	7	6.625	0.25	2.25	0	561	577.75	260.75	199.625	97	28.125	31.25	3.875	9.5	0.75	1.375	0	0	0	147.12999	167.12	136	188	9	16	40	56
L-Glutamic acid	3-nitrobenzoic acid	Yes	OP	O=C(O)C(N)CCC(=O)O	O=[N+]([O-])c1cc(C(=O)O)ccc1	3.3428826	3.3179007	-51995.66	-56512.535	-223294.67	-246337.03	-199.96776	-62.5326	-10.38411	-10.97054	10.38411	10.97054	0.78592998	-1.46244	19.109137	19.961966	315.99655	319.88965	315.99655	319.88965	0	1	0	1	2	0	4	0	5	2	0	6	19	17	5	2	10	4	10	12	3	7	32.571659	30.225744	1.7142978	1.7779849	5	7	0	0	0	9	5	0	1	1	4	4	0	0	0	3.3270686	2.4419808	-2.5276494	-2.1325345	-0.51661867	-0.60297489	0.44800958	0.66774911	2.5791686	2.246711	-2.7298291	-2.1157587	-0.47954121	-0.52026588	0.39326218	0.73094034	2.536978	2.3240469	-2.302597	-1.8773893	-0.30410931	-0.44095275	0.58211863	0.80073094	2.7989013	2.4975996	11.094863	7.6800351	4	2	0.44444445	0.16666667	0	6	18	17	2	2	9	12	5	1	4	2	0.44444445	0.16666667	16	9	0	0	8.1462641	9.1378279	5.2798381	5.9285731	2.9915638	3.809401	3.1462643	4.5604777	4.536581	5.6090608	2.7392721	3.0878534	1.5504768	2.0713673	1.6498299	2.9663265	1	0	1	0	1.1619349	1.2276951	0.86488354	0.89415747	6	6	14.942115	30.820707	4.6472468	7.124001	-3.9014797	2.9053838	-2.9531686	12.996028	0.00023079	-1.11E-14	0	0	1.91E+10	5.45E+11	-3.7073209	-3.4078498	1.91E+10	5.45E+11	-22.375725	-12.262068	2.1983304	3.0656977	14.938221	13.737476	11.049476	7.6349802	0.94831109	10.090644	-0.81171149	-0.71262687	-0.47793251	-0.46935239	0.089774042	0.14153688	2.1380129	2.0649443	-1.3635063	-0.85437024	-0.44385099	-0.35036027	0.054200001	0.19577299	2.0707667	2.1428103	-0.51269746	-0.49121353	-0.23950385	-0.22698547	0.20623049	0.23925696	2.3439405	2.3130014	0.38274732	0	6.3743968	5.1219287	10.205877	5.8744531	2.7650878	2.9842839	-3.9353192	1.1375784	-1.2645046	1.4041466	0.27830032	-2.000941	0	0	1.9090978	5.3978744	3.4107523	4.1086416	-0.99667877	-0.99786597	4.8077769	4.3301258	11.788505	14	1.0621699	1.0153724	8.5977154	3.6662633	10	10.083333	4.7603307	4.296875	5.5308642	2.7777777	8.1884441	6.7430162	3.8015206	2.7548637	4.3267159	1.7222602	3.112854	1.5480075	5	5	4	1	0	0	-3.36373	1.5549999	0.64273	-2.14451	0.97624999	4.4463406	-52217.012	-56674.18	-222191.5	-244828.23	-185.01578	-49.441441	-11.05977	-10.68432	11.05977	10.68432	0.68911999	-1.50894	3.308836	3.955616	1	0.36866552	0.24543263	0.88493556	0.75456738	0	6	0	1	4	2	0	0	1.5287807	1.2066463	-1.5287807	-1.2066463	0.18089668	0.2415372	0.21668693	0.27140298	25.762857	24.509808	7.4113464	23.298119	17.238026	0	0	0	20.648346	10.324173	29.416998	21.408051	0	0	8.701313	12.254904	0	12.254904	0	0	0	0	0	27.133842	47.497971	22.186199	7.7675405	0.37295863	0.4539279	0.3660678	0.50073808	0.31116956	0.34689355	0.6270414	0.54607213	0.63393217	0.49926195	0.3158718	0.19917855	59.113544	72.317734	58.021355	79.775314	49.320042	55.265511	99.385384	86.997734	100.47758	79.540146	50.065342	31.732224	0.5	0.5	1	1	1.1180958	3.3706806	-47726.57	-51668.234	-218537.23	-239102.72	-189.25925	-73.060822	-9.9783897	-10.94373	9.9783897	10.94373	0.722	-1.4852	750.3999	1093.5754	245.51512	268.39908	589.32837	825.17633	665.95624	1093.5754	260.33844	271.76022	389.70755	821.81525	100.35391	0	158.49893	159.31546	158.49893	159.31546	3	3	0	1	2.2583735	2.5580566	0	1	0	0.75	-0.73689997	1.293	32.897186	0	15.490929	14.83108	51.706402	0	50.770454	76.320236	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	0	2.7567475	3.2481	4.0055699	47.724434	30.947832	0	0	50.770454	76.320236	3.9819686	3.185575	32.897186	2.7567475	37.736813	70.572739	15.490929	7.7454643	0	0	1.7454439	2.1152375	1.2053995	1.5793339	1.0798464	0	100.62	83.120003	0.68007702	0.65002245	4.1699252	4.5849624	2.5111432	2.4735358	6.2897353	6.8644905	158.49893	159.31546	170.11539	186.90221	126.625	136.125	161.85645	163.06297	0	0	0	0	38.31654	76.170105	29.416998	48.639549	72.01017	27.133842	1.8778496	3.2753377	0.027155692	0.15226351	3.2949085	3.0238528	2.9729669	2.639766	2.3023713	1.9439275	1.4035535	0.7341072	0.77377725	0.31604984	0.31723797	0.10906146	0.077457294	0.020932784	0.031051176	0	195.5	460.25	103.375	262.625	70.125	185	52.375	146.25	39.25	118.5	26.25	93.625	11.25	66.875	2.125	44.75	0.5	0.5	7.5828753	0.70710677	7.5	0.5	0.70710677	0.5	0.5	1	1.118034	0.5	-2.0447967	-2.3460646	-1.8003248	-2.3408315	-1.7949545	-2.3273988	-7.8708463	-5.8162389	-7.6972055	-5.7057824	-7.5388541	-5.6180167	1.1712255	1.1805353	291.75	219	370	314.375	284.75	246.375	136.5	82.875	60.75	28.75	24.75	10	6.625	1.875	2.25	0	1.0017825	0.15945946	0.49880669	0.068376072	1.4688252	0.70992792	1.375146	0.65453178	1.2909509	0.68254882	1.7982686	0.78135705	2.2258976	0.88077247	2.6284389	0.78107303	3.246686	0.51429343	2.5675299	0.61047041	0.36211377	0.27809304	0.56286919	0.56661576	0.64170009	0.93701535	0.6111635	1.9095407	0.74766243	2.6019382	1.0671606	3.4157531	2.6336448	3.7768512	4.2226515	0	1.212149	1.2615823	266.9845	296.15588	323.625	373.625	852.75	822.75	630.75	529.125	381.75	276.5	167.75	86.75	70.25	29.5	26.125	10	6.625	1.875	2.25	0	561	603.75	260.75	214.75	97	30.125	31.25	3.875	9.5	0.75	1.375	0	0	0	147.12999	167.12	136	197	9	15	40	56
L-Glutamic acid	4-nitrobenzoic acid	Yes	OP	O=C(O)C(N)CCC(=O)O	O=[N+]([O-])c1ccc(C(=O)O)cc1	3.3428826	3.4239056	-51995.66	-56511.996	-223294.67	-244269.45	-199.96776	-61.994289	-10.38411	-10.89753	10.38411	10.89753	0.78592998	-1.73095	19.109137	19.961966	315.99655	321.18588	315.99655	321.18588	0	1	0	1	2	0	4	0	5	2	0	6	19	17	5	2	10	4	10	12	3	7	32.571659	30.225744	1.7142978	1.7779849	5	7	0	0	0	9	5	0	1	1	4	4	0	0	0	3.3270686	2.3313606	-2.5276494	-2.1332881	-0.51661867	-0.61680239	0.44800958	0.68517178	2.5791686	2.2399044	-2.7298291	-2.1139612	-0.47954121	-0.52472401	0.39326218	0.75765908	2.536978	2.3236077	-2.302597	-1.8764277	-0.30410931	-0.4641057	0.58211863	0.82216877	2.7989013	2.4956498	11.094863	7.6800351	4	2	0.44444445	0.16666667	0	6	18	17	2	2	9	12	5	1	4	2	0.44444445	0.16666667	16	9	0	0	8.1462641	9.1378279	5.2798381	5.9285731	2.9915638	3.809401	3.1462643	4.5604777	4.536581	5.6090608	2.7392721	3.0878534	1.5504768	2.0713673	1.6498299	2.9663265	1	0	1	0	1.1619349	1.2154181	0.86488354	0.89415747	6	7	14.942115	36.625065	4.6472468	7.1043973	-3.9014797	9.0390482	-2.9531686	19.180468	0.00023079	-2.77E-14	0	0	1.91E+10	1.97E+12	-3.7073209	-4.0104113	1.91E+10	1.97E+12	-22.375725	-12.274323	2.1983304	3.1228781	14.938221	13.744118	11.049476	7.2173209	0.94831109	10.14142	-0.81171149	-0.69639415	-0.47793251	-0.46420157	0.089774042	0.13456658	2.1380129	2.0592437	-1.3635063	-0.85413015	-0.44385099	-0.32735738	0.054200001	0.19468829	2.0707667	2.1402073	-0.51269746	-0.49112451	-0.23950385	-0.23003867	0.20623049	0.24034032	2.3439405	2.3093266	0.38274732	0	6.3743968	5.1395617	10.205877	5.9470911	2.7650878	3.0759397	-3.9353192	1.1095557	-1.2645046	1.3800148	0.27830032	-1.9843236	0	0	1.9090978	5.401701	3.4107523	4.1091552	-0.99667877	-0.99738365	4.8077769	4.4188299	11.788505	14	1.0621699	1.0183356	8.5977154	3.5447857	10	10.083333	4.7603307	4.296875	5.5308642	2.7777777	8.1884441	6.7430162	3.8015206	2.7548637	4.3267159	1.7222602	3.112854	1.5480075	5	5	4	1	0	0	-3.36373	1.518	0.64273	-2.14451	0.97624999	3.910464	-52217.012	-56675.496	-222191.5	-242876.14	-185.01578	-50.748821	-11.05977	-10.61972	11.05977	10.61972	0.68911999	-1.43768	3.308836	3.955616	1	0.36866552	0.13843702	0.88493556	0.86156297	0	6	0	1	4	2	0	0	1.5287807	1.1885309	-1.5287807	-1.1885309	0.18089668	0.24504295	0.21668693	0.27554139	25.762857	26.718348	7.4113464	21.089579	17.238026	0	0	0	20.648346	10.324173	29.416998	21.408051	0	0	8.701313	24.509808	0	0	0	0	0	0	0	27.133842	47.497971	22.186199	7.7675405	0.37295863	0.4539279	0.3660678	0.50073808	0.31116956	0.34689355	0.6270414	0.54607213	0.63393217	0.49926195	0.3158718	0.19917855	59.113544	72.317734	58.021355	79.775314	49.320042	55.265511	99.385384	86.997734	100.47758	79.540146	50.065342	31.732224	0.5	0.42857143	1	0.75	1.1180958	3.7504435	-47726.57	-51667.707	-218537.23	-236947.09	-189.25925	-72.882149	-9.9783897	-10.89008	9.9783897	10.89008	0.722	-1.69427	750.3999	1226.1533	245.51512	169.74501	589.32837	1056.4083	665.95624	1226.1533	260.33844	351.8157	389.70755	874.33759	100.35391	0	158.49893	159.31546	158.49893	159.31546	3	4	0	0	2.2583735	2.708683	0	1	0	0	-0.73689997	1.293	32.897186	0	15.490929	14.83108	51.706402	0	50.770454	76.320236	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	0	2.7567475	3.2481	4.0055699	47.724434	30.947832	0	0	50.770454	76.320236	3.9819686	3.185575	32.897186	2.7567475	37.736813	70.572739	15.490929	7.7454643	0	0	1.7454439	2.3501408	1.2053995	1.33769	1.0798464	0	100.62	83.120003	0.68007702	0.65002245	4.1699252	4.5849624	2.5111432	2.6133058	6.2897353	6.8320513	158.49893	159.31546	170.11539	186.90221	126.625	137.5	161.85645	162.22215	0	0	0	0	38.31654	76.170105	29.416998	48.639549	72.01017	27.133842	1.8778496	2.8021433	0.027155692	0.17614825	3.2949085	3.0802639	2.9729669	2.7987235	2.3023713	2.2440007	1.4035535	0.69288176	0.77377725	0.25789443	0.31723797	0.047577064	0.077457294	0.005552572	0.031051176	0	195.5	448.5	103.375	259.125	70.125	182.75	52.375	138	39.25	103.375	26.25	81.375	11.25	62.375	2.125	46.625	0.5	0.5	7.5828753	0.5	7.5	1	0.70710677	1	0.5	1.118034	1.118034	0.5	-2.0447967	-2.3162749	-1.8003248	-2.3135495	-1.7949545	-2.3052547	-7.8708463	-5.3163619	-7.6972055	-5.2465367	-7.5388541	-5.1376472	1.1712255	1.1819232	291.75	232.875	370	346.875	284.75	270.875	136.5	72.125	60.75	22.5	24.75	3.375	6.625	0.625	2.25	0	1.0017825	0.12859097	0.49880669	0.025362318	1.4688252	0.52892375	1.375146	0.50073993	1.2909509	0.42470616	1.7982686	0.30174422	2.2258976	0.28244919	2.6284389	0.24912761	3.246686	0.41721895	2.5675299	0.64258498	0.36211377	0.1815457	0.56286919	0.15522556	0.64170009	0.24244481	0.6111635	1.3889649	0.74766243	2.397295	1.0671606	4.231811	2.6336448	6.3769078	4.2226515	0	1.212149	1.2547381	266.9845	293.98566	323.625	368.875	852.75	843.625	630.75	569.875	381.75	295.5	167.75	76	70.25	23.5	26.125	3.5	6.625	0.625	2.25	0	561	610.75	260.75	223	97	24.625	31.25	3.875	9.5	1	1.375	0.125	0	0	147.12999	167.12	136	206	9	15	40	56
L-Glutamic acid	2-hydroxybenzoic acid	No	OP	O=C(O)C(N)CCC(=O)O	O=C(O)c1c(O)cccc1	3.3428826	2.2092648	-51995.66	-44749.195	-223294.67	-188477.86	-199.96776	-113.93039	-10.38411	-9.4849396	10.38411	9.4849396	0.78592998	-0.57546002	19.109137	18.726757	315.99655	297.78552	315.99655	297.78552	0	1	0	1	2	0	4	0	5	3	0	6	19	16	5	3	10	6	10	10	3	6	32.571659	24.083853	1.7142978	1.5052408	5	7	0	0	0	9	6	0	1	0	4	3	0	0	0	3.3270686	2.4522195	-2.5276494	-2.1709793	-0.51661867	-0.62934113	0.44800958	0.68945879	2.5791686	2.1936312	-2.7298291	-2.1012006	-0.47954121	-0.55085629	0.39326218	0.7430222	2.536978	2.3323722	-2.302597	-1.8643987	-0.30410931	-0.4516463	0.58211863	0.82462782	2.7989013	2.4917603	11.094863	7.517242	4	1	0.44444445	0.1	0	6	18	16	2	1	9	10	5	1	4	1	0.44444445	0.1	16	9	0	0	8.1462641	7.5604777	5.2798381	5.1120768	2.9915638	3.809401	3.1462643	4.5604777	4.536581	4.7152143	2.7392721	2.728688	1.5504768	2.0773504	1.6498299	2.9831634	1	0	1	0	1.1619349	1.1161374	0.86488354	0.80527097	6	5	14.942115	9.8512259	4.6472468	5.6355033	-3.9014797	-14.146286	-2.9531686	-8.6827421	0.00023079	9.16E-07	0	0	1.91E+10	2.94E+10	-3.7073209	-2.8619123	1.91E+10	2.94E+10	-22.375725	-11.879991	2.1983304	3.4456532	14.938221	17.286829	11.049476	9.4528112	0.94831109	5.4635439	-0.81171149	-0.75821775	-0.47793251	-0.48944166	0.089774042	0.15040919	2.1380129	1.9886007	-1.3635063	-0.85426527	-0.44385099	-0.35058248	0.054200001	0.1821873	2.0707667	2.1185956	-0.51269746	-0.42783704	-0.23950385	-0.23844305	0.20623049	0.25775439	2.3439405	2.2727766	0.38274732	0.017509794	6.3743968	3.0430934	10.205877	6.6146646	2.7650878	1.6588919	-3.9353192	0.64015943	-1.2645046	0.90837193	0.27830032	-1.2585945	0	0	1.9090978	4.4170513	3.4107523	3.6347482	-0.99667877	-1.0069259	4.8077769	4.9767804	11.788505	14	1.0621699	1.1925596	8.5977154	2.792654	10	8.1000004	4.7603307	3.4082839	5.5308642	1.9911112	8.1884441	5.5951948	3.8015206	2.2441437	4.3267159	1.2599444	3.112854	1.2556422	5	3	4	2	0	0	-3.36373	1.273	0.64273	-0.99233001	0.97624999	1.5429585	-52217.012	-44891.316	-222191.5	-187387.88	-185.01578	-114.00329	-11.05977	-9.2571297	11.05977	9.2571297	0.68911999	-0.34658	3.308836	3.5745182	0	0.36866552	0.34659702	0.88493556	0.69053531	0	6	0	1	4	1	0	0	1.5287807	1.1435173	-1.5287807	-1.1435173	0.18089668	0.25686762	0.21668693	0.31399009	25.762857	0	7.4113464	27.728603	17.238026	0	0	0	20.648346	20.648346	29.416998	14.708499	0	0	8.701313	24.509808	0	24.509808	0	0	0	0	0	27.133842	13.566921	22.186199	15.535081	0.37295863	0.54351544	0.3660678	0.55324155	0.31116956	0.20609452	0.6270414	0.45648456	0.63393217	0.44675845	0.3158718	0.25039005	59.113544	76.748222	58.021355	78.12162	49.320042	29.102001	99.385384	64.458847	100.47758	63.085449	50.065342	35.356846	0.5	0.40000001	1	0.66666669	1.1180958	2.0402913	-47726.57	-41581.129	-218537.23	-184630.39	-189.25925	-112.35474	-9.9783897	-9.3831501	9.9783897	9.3831501	0.722	-0.57612002	750.3999	630.51788	245.51512	214.55222	589.32837	427.45859	665.95624	619.02496	260.33844	249.78767	389.70755	367.12866	100.35391	13.601581	158.49893	141.20706	158.49893	141.20706	3	3	0	0	2.2583735	2.1365707	0	1	0	0.69999999	-0.73689997	1.0904	32.897186	25.385227	15.490929	7.7454643	51.706402	0	50.770454	25.385227	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	0	5.2434282	3.2481	3.5066099	47.724434	23.862217	0	25.385227	50.770454	25.385227	3.9819686	8.4290028	32.897186	0	37.736813	70.572739	15.490929	7.7454643	0	0	1.7454439	1.9955703	1.2053995	1.4570894	1.0798464	0.264063	100.62	57.529999	0.68007702	0.72192812	4.1699252	4.321928	2.5111432	2.1508632	6.2897353	6.3392239	158.49893	141.20706	170.11539	171.52238	126.625	123.75	161.85645	146.84282	0	0	0	0	38.31654	73.901039	29.416998	14.708499	72.01017	40.700764	1.8778496	4.1316624	0.027155692	0.12891091	3.2949085	3.0399685	2.9729669	2.3863378	2.3023713	1.3811328	1.4035535	0.76460892	0.77377725	0.37496516	0.31723797	0.10444269	0.077457294	0.003713427	0.031051176	0	195.5	369.625	103.375	202.75	70.125	151.75	52.375	131.625	39.25	114	26.25	93.375	11.25	50.625	2.125	21	0.5	0.5	7.5828753	0.5	7.5	0.70710677	0.70710677	0.5	0.5	0.5	1.118034	0.70710677	-2.0447967	-2.1349969	-1.8003248	-2.1030979	-1.7949545	-2.0548558	-7.8708463	-5.5056005	-7.6972055	-5.1245027	-7.5388541	-5.0873437	1.1712255	1.1524351	291.75	216.375	370	266	284.75	181.875	136.5	79.125	60.75	29	24.75	7.75	6.625	0.375	2.25	0	1.0017825	0.19686985	0.49880669	0.05887939	1.4688252	1.4700758	1.375146	1.4189216	1.2909509	1.5765135	1.7982686	1.8721858	2.2258976	2.0826175	2.6284389	1.9935706	3.246686	1.0258491	2.5675299	0.1923407	0.36211377	0.5624491	0.56286919	1.5517383	0.64170009	2.2290576	0.6111635	2.5174792	0.74766243	2.5570891	1.0671606	3.3663187	2.6336448	4.9499621	4.2226515	0	1.212149	1.2391664	266.9845	265.80368	323.625	329.375	852.75	701.75	630.75	412.75	381.75	210.5	167.75	85.375	70.25	29.875	26.125	7.75	6.625	0.375	2.25	0	561	485.375	260.75	146.75	97	28.625	31.25	6.25	9.5	0.875	1.375	0	0	0	147.12999	138.12199	136	114	9	12	40	46
L-Glutamic acid	3-hydroxybenzoic acid	Yes	OP	O=C(O)C(N)CCC(=O)O	O=C(O)c1cc(O)ccc1	3.3428826	2.8390241	-51995.66	-44746.445	-223294.67	-185038.89	-199.96776	-111.17833	-10.38411	-9.5076303	10.38411	9.5076303	0.78592998	-0.58082002	19.109137	18.726757	315.99655	299.6662	315.99655	299.6662	0	1	0	1	2	0	4	0	5	3	0	6	19	16	5	3	10	6	10	10	3	6	32.571659	24.083853	1.7142978	1.5052408	5	7	0	0	0	9	6	0	1	0	4	3	0	0	0	3.3270686	2.3725212	-2.5276494	-2.1706212	-0.51661867	-0.63017851	0.44800958	0.6902262	2.5791686	2.1850998	-2.7298291	-2.1028779	-0.47954121	-0.55156702	0.39326218	0.75999343	2.536978	2.3307672	-2.302597	-1.8625317	-0.30410931	-0.46554083	0.58211863	0.82842892	2.7989013	2.4875474	11.094863	7.517242	4	1	0.44444445	0.1	0	6	18	16	2	1	9	10	5	1	4	1	0.44444445	0.1	16	9	0	0	8.1462641	7.5604777	5.2798381	5.1120768	2.9915638	3.809401	3.1462643	4.5604777	4.536581	4.6983771	2.7392721	2.7227049	1.5504768	2.0713673	1.6498299	2.9663265	1	0	1	0	1.1619349	1.0994786	0.86488354	0.80527097	6	5	14.942115	2.8016026	4.6472468	5.4474435	-3.9014797	-19.48101	-2.9531686	-14.115073	0.00023079	5.48E-15	0	0	1.91E+10	9.16E+09	-3.7073209	-3.4495621	1.91E+10	9.16E+09	-22.375725	-14.33236	2.1983304	3.3937416	14.938221	11.861645	11.049476	8.075491	0.94831109	5.3659377	-0.81171149	-0.76410663	-0.47793251	-0.49608746	0.089774042	0.1732516	2.1380129	1.9832846	-1.3635063	-0.85417759	-0.44385099	-0.40398043	0.054200001	0.19417298	2.0707667	2.1149628	-0.51269746	-0.4296048	-0.23950385	-0.24104726	0.20623049	0.27034467	2.3439405	2.269201	0.38274732	0	6.3743968	3.1215293	10.205877	6.6013584	2.7650878	1.8601425	-3.9353192	0.6070686	-1.2645046	0.87450016	0.27830032	-1.2297851	0	0	1.9090978	4.4001555	3.4107523	3.6324797	-0.99667877	-0.99912733	4.8077769	4.6395445	11.788505	14	1.0621699	1.0527486	8.5977154	3.2449009	10	8.1000004	4.7603307	3.4082839	5.5308642	2.2857144	8.1884441	5.5951948	3.8015206	2.2441437	4.3267159	1.4463648	3.112854	1.2556422	5	3	4	2	0	0	-3.36373	1.312	0.64273	-0.99233001	0.97624999	2.723069	-52217.012	-44890.02	-222191.5	-184430.08	-185.01578	-112.70806	-11.05977	-9.2323599	11.05977	9.2323599	0.68911999	-0.60861999	3.308836	3.5707798	0	0.36866552	0.26277322	0.88493556	0.73722678	0	6	0	1	4	1	0	0	1.5287807	1.1050156	-1.5287807	-1.1050156	0.18089668	0.26363117	0.21668693	0.32561678	25.762857	2.2085397	7.4113464	25.520063	17.238026	0	0	0	20.648346	20.648346	29.416998	14.708499	0	0	8.701313	36.764713	0	12.254904	0	0	0	0	0	27.133842	13.566921	22.186199	15.535081	0.37295863	0.54351544	0.3660678	0.55324155	0.31116956	0.20609452	0.6270414	0.45648456	0.63393217	0.44675845	0.3158718	0.25039005	59.113544	76.748222	58.021355	78.12162	49.320042	29.102001	99.385384	64.458847	100.47758	63.085449	50.065342	35.356846	0.5	0.40000001	1	0.66666669	1.1180958	2.7731206	-47726.57	-41579.406	-218537.23	-180683.84	-189.25925	-110.63077	-9.9783897	-9.5241804	9.9783897	9.5241804	0.722	-0.59915	750.3999	723.80609	245.51512	190.19685	589.32837	533.60925	665.95624	723.80609	260.33844	208.28195	389.70755	515.52417	100.35391	0	158.49893	141.20706	158.49893	141.20706	3	3	0	0	2.2583735	2.2891786	0	1	0	0	-0.73689997	1.0904	32.897186	25.385227	15.490929	7.7454643	51.706402	0	50.770454	25.385227	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	0	5.2434282	3.2481	3.5066099	47.724434	23.862217	0	25.385227	50.770454	25.385227	3.9819686	8.4290028	32.897186	0	37.736813	70.572739	15.490929	7.7454643	0	0	1.7454439	2.1080084	1.2053995	1.4566977	1.0798464	0	100.62	57.529999	0.68007702	0.72192812	4.1699252	4.321928	2.5111432	2.2245147	6.2897353	6.3255587	158.49893	141.20706	170.11539	171.52238	126.625	125.625	161.85645	149.19888	0	0	0	0	38.31654	73.901039	29.416998	14.708499	72.01017	40.700764	1.8778496	3.5663154	0.027155692	0.13785452	3.2949085	3.062412	2.9729669	2.5383334	2.3023713	1.494061	1.4035535	0.70181119	0.77377725	0.34213299	0.31723797	0.10855518	0.077457294	0.005017896	0.031051176	0	195.5	377.75	103.375	215	70.125	155	52.375	130.5	39.25	110.5	26.25	90.875	11.25	56.125	2.125	29.125	0.5	0.5	7.5828753	6.5	7.5	6.5192022	0.70710677	0.5	0.5	0.5	1.118034	0.70710677	-2.0447967	-2.0596762	-1.8003248	-2.0423212	-1.7949545	-2.0259612	-7.8708463	-5.46488	-7.6972055	-5.2530823	-7.5388541	-5.2429376	1.1712255	1.1661102	291.75	213	370	269.25	284.75	182.5	136.5	68.875	60.75	28	24.75	7.875	6.625	0.5	2.25	0	1.0017825	0.1967742	0.49880669	0.062260535	1.4688252	1.049677	1.375146	0.97983366	1.2909509	1.0842074	1.7982686	1.2758275	2.2258976	1.4623747	2.6284389	1.4710184	3.246686	0.8534463	2.5675299	0.56801653	0.36211377	0.44627661	0.56286919	1.108584	0.64170009	1.7599983	0.6111635	2.2664952	0.74766243	2.4883437	1.0671606	3.1609869	2.6336448	5.3158832	4.2226515	0	1.212149	1.2267995	266.9845	269.90964	323.625	331.125	852.75	721.125	630.75	435.125	381.75	210.125	167.75	76.5	70.25	30.5	26.125	8.125	6.625	0.5	2.25	0	561	508.125	260.75	165.875	97	27.625	31.25	7.625	9.5	2.5	1.375	0.25	0	0	147.12999	138.12199	136	117	9	11	40	46
L-Glutamic acid	4-hydroxybenzoic acid	No	OP	O=C(O)C(N)CCC(=O)O	O=C(O)c1ccc(O)cc1	3.3428826	1.9462641	-51995.66	-44748.18	-223294.67	-184306.38	-199.96776	-112.91412	-10.38411	-9.60781	10.38411	9.60781	0.78592998	-0.48146999	19.109137	18.726757	315.99655	301.81879	315.99655	301.81879	0	1	0	1	2	0	4	0	5	3	0	6	19	16	5	3	10	6	10	10	3	6	32.571659	24.083853	1.7142978	1.5052408	5	7	0	0	0	9	6	0	1	0	4	3	0	0	0	3.3270686	2.3101141	-2.5276494	-2.1704814	-0.51661867	-0.64125836	0.44800958	0.70453465	2.5791686	2.1825616	-2.7298291	-2.103312	-0.47954121	-0.53807992	0.39326218	0.80591482	2.536978	2.3302937	-2.302597	-1.8619499	-0.30410931	-0.49986199	0.58211863	0.85431087	2.7989013	2.4863067	11.094863	7.517242	4	1	0.44444445	0.1	0	6	18	16	2	1	9	10	5	1	4	1	0.44444445	0.1	16	9	0	0	8.1462641	7.5604777	5.2798381	5.1120768	2.9915638	3.809401	3.1462643	4.5604777	4.536581	4.6983771	2.7392721	2.7227049	1.5504768	2.0713673	1.6498299	2.9663265	1	0	1	0	1.1619349	1.0983857	0.86488354	0.80527097	6	6	14.942115	6.2560349	4.6472468	5.5695858	-3.9014797	-16.003515	-2.9531686	-10.624135	0.00023079	7.13E-14	0	0	1.91E+10	1.45E+09	-3.7073209	-2.6427453	1.91E+10	1.45E+09	-22.375725	-14.307468	2.1983304	3.3848412	14.938221	11.998507	11.049476	7.9257431	0.94831109	5.3793807	-0.81171149	-0.76520085	-0.47793251	-0.49077448	0.089774042	0.15806064	2.1380129	1.9810377	-1.3635063	-0.85407144	-0.44385099	-0.3547875	0.054200001	0.16445385	2.0707667	2.1131144	-0.51269746	-0.4296844	-0.23950385	-0.23703328	0.20623049	0.25962123	2.3439405	2.2674515	0.38274732	0	6.3743968	3.1222901	10.205877	6.7117357	2.7650878	1.9519131	-3.9353192	0.58162862	-1.2645046	0.85147381	0.27830032	-1.2127537	0	0	1.9090978	4.4138756	3.4107523	3.6343219	-0.99667877	-0.99062496	4.8077769	5.2714386	11.788505	14	1.0621699	1.1828648	8.5977154	2.3891377	10	8.1000004	4.7603307	3.4082839	5.5308642	2.2857144	8.1884441	5.5951948	3.8015206	2.2441437	4.3267159	1.4463648	3.112854	1.2556422	5	3	4	2	0	0	-3.36373	1.275	0.64273	-0.99233001	0.97624999	1.9109356	-52217.012	-44891.781	-222191.5	-183665.55	-185.01578	-114.46594	-11.05977	-9.3487902	11.05977	9.3487902	0.68911999	-0.53271002	3.308836	3.5707798	0	0.36866552	0.17094104	0.88493556	0.82905895	0	6	0	1	4	1	0	0	1.5287807	1.1020565	-1.5287807	-1.1020565	0.18089668	0.26426756	0.21668693	0.32650965	25.762857	2.2085397	7.4113464	25.520063	17.238026	0	0	0	20.648346	20.648346	29.416998	14.708499	0	0	8.701313	49.019615	0	0	0	0	0	0	0	27.133842	13.566921	22.186199	15.535081	0.37295863	0.54351544	0.3660678	0.55324155	0.31116956	0.20609452	0.6270414	0.45648456	0.63393217	0.44675845	0.3158718	0.25039005	59.113544	76.748222	58.021355	78.12162	49.320042	29.102001	99.385384	64.458847	100.47758	63.085449	50.065342	35.356846	0.5	0.5	1	1	1.1180958	1.9509354	-47726.57	-41580.711	-218537.23	-179973.73	-189.25925	-111.9367	-9.9783897	-9.5935497	9.9783897	9.5935497	0.722	-0.49816	750.3999	772.58942	245.51512	132.06725	589.32837	640.52216	665.95624	772.58942	260.33844	231.91406	389.70755	540.67535	100.35391	0	158.49893	141.20706	158.49893	141.20706	3	3	0	0	2.2583735	2.3650644	0	1	0	0.69999999	-0.73689997	1.0904	32.897186	25.385227	15.490929	7.7454643	51.706402	0	50.770454	25.385227	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	0	5.2434282	3.2481	3.5066099	47.724434	23.862217	0	25.385227	50.770454	25.385227	3.9819686	8.4290028	32.897186	0	37.736813	70.572739	15.490929	7.7454643	0	0	1.7454439	2.2261798	1.2053995	1.3198532	1.0798464	0	100.62	57.529999	0.68007702	0.72192812	4.1699252	4.321928	2.5111432	2.3442218	6.2897353	6.3056221	158.49893	141.20706	170.11539	171.52238	126.625	125.75	161.85645	149.03252	0	0	0	0	38.31654	73.901039	29.416998	14.708499	72.01017	40.700764	1.8778496	2.4117165	0.027155692	0.15394704	3.2949085	3.1048694	2.9729669	2.7387249	2.3023713	1.6164911	1.4035535	0.68607146	0.77377725	0.28325644	0.31723797	0.068641849	0.077457294	0.004217042	0.031051176	0	195.5	368.75	103.375	213.5	70.125	153.625	52.375	125.25	39.25	101.625	26.25	81.25	11.25	55.25	2.125	31	0.5	0.5	7.5828753	6.5	7.5	6.5192022	0.70710677	1.118034	0.5	1	1.118034	0.5	-2.0447967	-2.0457997	-1.8003248	-2.0325243	-1.7949545	-2.0230308	-7.8708463	-5.2618818	-7.6972055	-5.1788659	-7.5388541	-5.0612154	1.1712255	1.1655921	291.75	221.625	370	297.75	284.75	186	136.5	62.625	60.75	23	24.75	5.125	6.625	0.5	2.25	0	1.0017825	0.15947925	0.49880669	0.041916169	1.4688252	0.52295333	1.375146	0.56555277	1.2909509	0.60903949	1.7982686	0.61203992	2.2258976	0.68574673	2.6284389	0.67236489	3.246686	0.55517715	2.5675299	0.67586619	0.36211377	0.17141619	0.56286919	0.43332669	0.64170009	0.93094522	0.6111635	1.3895357	0.74766243	1.8079216	1.0671606	2.7622209	2.6336448	5.6503105	4.2226515	0	1.212149	1.2242482	266.9845	268.43005	323.625	328.625	852.75	732.625	630.75	462.625	381.75	214.125	167.75	70	70.25	24.5	26.125	5.25	6.625	0.5	2.25	0	561	511	260.75	164.875	97	28.125	31.25	7.375	9.5	1.5	1.375	0.125	0	0	147.12999	138.12199	136	120	9	11	40	46
L-Glutamic acid	2-fluorobenzoic acid	Yes	OP	O=C(O)C(N)CCC(=O)O	Fc1c(C(=O)O)cccc1	3.3428826	3.5717735	-51995.66	-48221.813	-223294.67	-191094.77	-199.96776	-109.65884	-10.38411	-9.9384804	10.38411	9.9384804	0.78592998	-0.72428	19.109137	17.814964	315.99655	292.99442	315.99655	292.99442	0	1	0	1	2	0	4	0	5	2	0	6	19	15	5	2	10	4	10	10	3	7	32.571659	25.342234	1.7142978	1.6894822	5	7	0	0	1	9	5	0	1	0	4	2	0	0	0	3.3270686	2.4522195	-2.5276494	-2.1363075	-0.51661867	-0.64855653	0.44800958	0.67737442	2.5791686	2.1923816	-2.7298291	-2.115344	-0.47954121	-0.52190381	0.39326218	0.78134865	2.536978	2.2570982	-2.302597	-1.8477132	-0.30410931	-0.46572989	0.58211863	0.83215553	2.7989013	2.4719689	11.094863	7.6270351	4	1	0.44444445	0.1	0	6	18	15	2	1	9	10	5	1	4	1	0.44444445	0.1	16	8	0	0	8.1462641	7.5604777	5.2798381	5.0428276	2.9915638	3.809401	3.1462643	4.5604777	4.536581	4.7152143	2.7392721	2.6940634	1.5504768	2.0773504	1.6498299	2.9831634	1	0	1	0	1.1619349	1.1449479	0.86488354	0.84333068	6	5	14.942115	9.7888842	4.6472468	5.6225281	-3.9014797	-13.546141	-2.9531686	-5.9350109	0.00023079	0.000302362	0	0	1.91E+10	1.16E+12	-3.7073209	-2.1986952	1.91E+10	1.16E+12	-22.375725	-9.9654894	2.1983304	3.0358975	14.938221	13.035922	11.049476	7.0651665	0.94831109	7.6111298	-0.81171149	-0.73418385	-0.47793251	-0.45513391	0.089774042	0.098670796	2.1380129	1.9634243	-1.3635063	-0.85425341	-0.44385099	-0.30614787	0.054200001	0.22882183	2.0707667	2.0450544	-0.51269746	-0.40479973	-0.23950385	-0.22427261	0.20623049	0.21918669	2.3439405	2.2342744	0.38274732	4.38E-08	6.3743968	2.5859711	10.205877	4.9909692	2.7650878	2.0728431	-3.9353192	1.258094	-1.2645046	1.5438982	0.27830032	-1.7199037	0	0	1.9090978	4.3627906	3.4107523	3.4875305	-0.99667877	-0.99850035	4.8077769	4.1766448	11.788505	14	1.0621699	1.0113137	8.5977154	3.8765707	10	8.1000004	4.7603307	3.4082839	5.5308642	1.9911112	8.1884441	5.4760385	3.8015206	2.1897676	4.3267159	1.2263077	3.112854	1.1991251	5	2	4	1	0	0	-3.36373	1.734	0.64273	-1.64926	0.97624999	3.7041655	-52217.012	-48182.938	-222191.5	-190225.47	-185.01578	-110.5838	-11.05977	-9.8157701	11.05977	9.8157701	0.68911999	-0.76341999	3.308836	3.5022712	0	0.36866552	0.35098252	0.88493556	0.64901757	0	6	0	1	4	1	0	0	1.5287807	0.98304206	-1.5287807	-0.98304206	0.18089668	0.29909348	0.21668693	0.33306968	25.762857	0	7.4113464	19.270084	17.238026	9.0208454	0	0	20.648346	10.324173	29.416998	14.708499	0	0	8.701313	24.509808	0	24.509808	0	0	0	0	11.908636	27.133842	13.566921	22.186199	7.7675405	0.37295863	0.5701943	0.3660678	0.60671842	0.31116956	0.24518032	0.6270414	0.4298057	0.63393217	0.39328158	0.3158718	0.18462536	59.113544	77.310547	58.021355	82.262711	49.320042	33.243095	99.385384	58.275768	100.47758	53.323601	50.065342	25.032671	0.5	0.40000001	1	0.66666669	1.1180958	3.5102615	-47726.57	-44598.461	-218537.23	-184929.5	-189.25925	-106.93041	-9.9783897	-10.14955	9.9783897	10.14955	0.722	-0.79751003	750.3999	639.79236	245.51512	224.55592	589.32837	415.23648	665.95624	639.79236	260.33844	248.80649	389.70755	388.52008	100.35391	2.4658139	158.49893	135.58632	158.49893	135.58632	3	3	0	0	2.2583735	2.1368809	0	1	0	0.69999999	-0.73689997	1.5239	32.897186	0	15.490929	7.7454643	51.706402	9.1210184	50.770454	25.385227	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	0	14.960114	3.2481	3.3359301	47.724434	23.862217	0	14.960114	50.770454	34.506245	3.9819686	3.185575	32.897186	0	37.736813	70.572739	15.490929	7.7454643	0	0	1.7454439	2.0368905	1.2053995	1.3882616	1.0798464	0.000426387	100.62	37.299999	0.68007702	0.72192812	4.1699252	4.321928	2.5111432	2.1508632	6.2897353	6.3392239	158.49893	135.58632	170.11539	166.14241	126.625	122.375	161.85645	145.16074	0	0	0	0	38.31654	86.372002	29.416998	14.708499	72.01017	27.133842	1.8778496	5.1482549	0.027155692	0.18801424	3.2949085	3.005841	2.9729669	2.3081424	2.3023713	1.4474674	1.4035535	0.71343935	0.77377725	0.24446034	0.31723797	0.061988842	0.077457294	0.00883751	0.031051176	0	195.5	364.125	103.375	197.875	70.125	147.5	52.375	127.75	39.25	110.625	26.25	87.5	11.25	43.875	2.125	21.75	0.5	0.5	7.5828753	6.5192022	7.5	6.5383482	0.70710677	1.118034	0.5	0.70710677	1.118034	0.5	-2.0447967	-2.025424	-1.8003248	-2.0213542	-1.7949545	-2.0208437	-7.8708463	-5.3025527	-7.6972055	-5.250453	-7.5388541	-5.1961884	1.1712255	1.1511935	291.75	192.75	370	256.875	284.75	178.25	136.5	66	60.75	19.5	24.75	4.625	6.625	0.75	2.25	0	1.0017825	0.13559322	0.49880669	0.036203522	1.4688252	1.5293995	1.375146	1.4493333	1.2909509	1.6374543	1.7982686	1.9597934	2.2258976	2.1422534	2.6284389	2.0369756	3.246686	0.94104624	2.5675299	0.77318722	0.36211377	0.54732639	0.56286919	1.6216826	0.64170009	2.2356074	0.6111635	2.8066139	0.74766243	3.5671251	1.0671606	4.6777091	2.6336448	5.0500412	4.2226515	0	1.212149	1.2318112	266.9845	261.80963	323.625	322.5	852.75	662.25	630.75	380.875	381.75	194.125	167.75	69.625	70.25	20	26.125	4.625	6.625	0.75	2.25	0	561	469.5	260.75	124	97	15.875	31.25	3.625	9.5	0.5	1.375	0	0	0	147.12999	140.11299	136	114	9	12	40	46
L-Glutamic acid	3-fluorobenzoic acid	No	OP	O=C(O)C(N)CCC(=O)O	Fc1cc(C(=O)O)ccc1	3.3428826	2.7588096	-51995.66	-48224.105	-223294.67	-187610.88	-199.96776	-111.95262	-10.38411	-9.9506302	10.38411	9.9506302	0.78592998	-0.75435001	19.109137	17.814964	315.99655	296.91403	315.99655	296.91403	0	1	0	1	2	0	4	0	5	2	0	6	19	15	5	2	10	4	10	10	3	7	32.571659	25.342234	1.7142978	1.6894822	5	7	0	0	1	9	5	0	1	0	4	2	0	0	0	3.3270686	2.3725212	-2.5276494	-2.1381588	-0.51661867	-0.65131921	0.44800958	0.67745996	2.5791686	2.1840715	-2.7298291	-2.1111095	-0.47954121	-0.52545899	0.39326218	0.79445976	2.536978	2.2575018	-2.302597	-1.8475949	-0.30410931	-0.4656294	0.58211863	0.83216125	2.7989013	2.4722297	11.094863	7.6270351	4	1	0.44444445	0.1	0	6	18	15	2	1	9	10	5	1	4	1	0.44444445	0.1	16	8	0	0	8.1462641	7.5604777	5.2798381	5.0428276	2.9915638	3.809401	3.1462643	4.5604777	4.536581	4.6983771	2.7392721	2.6880803	1.5504768	2.0713673	1.6498299	2.9663265	1	0	1	0	1.1619349	1.1472917	0.86488354	0.84333068	6	5	14.942115	7.71557	4.6472468	5.5147858	-3.9014797	-14.059291	-2.9531686	-8.6335773	0.00023079	0.000625788	0	0	1.91E+10	7.35E+09	-3.7073209	-2.6109505	1.91E+10	7.35E+09	-22.375725	-8.1731081	2.1983304	2.8957577	14.938221	10.782965	11.049476	7.9379778	0.94831109	5.4257135	-0.81171149	-0.72163403	-0.47793251	-0.46268457	0.089774042	0.10673767	2.1380129	1.9602948	-1.3635063	-0.85412097	-0.44385099	-0.30538699	0.054200001	0.24338162	2.0707667	2.0452645	-0.51269746	-0.40541816	-0.23950385	-0.22428694	0.20623049	0.21918418	2.3439405	2.2343802	0.38274732	1.13E-07	6.3743968	2.6463332	10.205877	5.2190413	2.7650878	2.3515117	-3.9353192	1.1821883	-1.2645046	1.4543204	0.27830032	-1.6537409	0	0	1.9090978	4.3519249	3.4107523	3.4860716	-0.99667877	-0.99716264	4.8077769	4.4541459	11.788505	14	1.0621699	1.0196649	8.5977154	3.4964387	10	8.1000004	4.7603307	3.4082839	5.5308642	2.2857144	8.1884441	5.4760385	3.8015206	2.1897676	4.3267159	1.4077512	3.112854	1.1991251	5	2	4	1	0	0	-3.36373	1.773	0.64273	-1.64926	0.97624999	2.5570166	-52217.012	-48185.258	-222191.5	-186910.69	-185.01578	-112.90647	-11.05977	-9.8275404	11.05977	9.8275404	0.68911999	-0.65065002	3.308836	3.4985328	0	0.36866552	0.25354403	0.88493556	0.74645615	0	6	0	1	4	1	0	0	1.5287807	0.93940121	-1.5287807	-0.93940121	0.18089668	0.31011641	0.21668693	0.34861428	25.762857	2.2085397	7.4113464	17.061544	17.238026	9.0208454	0	0	20.648346	10.324173	29.416998	14.708499	0	0	8.701313	36.764713	0	12.254904	0	0	0	0	11.908636	27.133842	13.566921	22.186199	7.7675405	0.37295863	0.5701943	0.3660678	0.60671842	0.31116956	0.24518032	0.6270414	0.4298057	0.63393217	0.39328158	0.3158718	0.18462536	59.113544	77.310547	58.021355	82.262711	49.320042	33.243095	99.385384	58.275768	100.47758	53.323601	50.065342	25.032671	0.5	0.40000001	1	0.66666669	1.1180958	2.734513	-47726.57	-44600.344	-218537.23	-181687.03	-189.25925	-108.81251	-9.9783897	-10.16468	9.9783897	10.16468	0.722	-0.82251	750.3999	743.23785	245.51512	188.4435	589.32837	554.79443	665.95624	743.23779	260.33844	343.15234	389.70755	398.17014	100.35391	1.9153807	158.49893	135.58632	158.49893	135.58632	3	3	0	0	2.2583735	2.3031631	0	1	0	0	-0.73689997	1.5239	32.897186	0	15.490929	7.7454643	51.706402	9.1210184	50.770454	25.385227	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	0	14.960114	3.2481	3.3359301	47.724434	23.862217	0	14.960114	50.770454	34.506245	3.9819686	3.185575	32.897186	0	37.736813	70.572739	15.490929	7.7454643	0	0	1.7454439	2.0484056	1.2053995	1.3794743	1.0798464	0.000688231	100.62	37.299999	0.68007702	0.72192812	4.1699252	4.321928	2.5111432	2.2245147	6.2897353	6.3255587	158.49893	135.58632	170.11539	166.14241	126.625	122.125	161.85645	146.39922	0	0	0	0	38.31654	86.372002	29.416998	14.708499	72.01017	27.133842	1.8778496	4.8538713	0.027155692	0.17197098	3.2949085	3.0586987	2.9729669	2.540555	2.3023713	1.7358768	1.4035535	0.68097872	0.77377725	0.22886795	0.31723797	0.065369934	0.077457294	0.000932172	0.031051176	0	195.5	337.125	103.375	185	70.125	133.125	52.375	111.875	39.25	92	26.25	73.5	11.25	41.125	2.125	23.625	0.5	0.5	7.5828753	6.5	7.5	6.5192022	0.70710677	0.5	0.5	1	1.118034	1.118034	-2.0447967	-2.0117712	-1.8003248	-2.0055261	-1.7949545	-2.0019245	-7.8708463	-5.2233052	-7.6972055	-4.9830217	-7.5388541	-4.9325185	1.1712255	1.1562792	291.75	221.625	370	309.375	284.75	207.75	136.5	63.625	60.75	17.75	24.75	5.125	6.625	0.125	2.25	0	1.0017825	0.14178404	0.49880669	0.046927374	1.4688252	1.2022094	1.375146	1.1247599	1.2909509	1.3050123	1.7982686	1.5460664	2.2258976	1.6596867	2.6284389	1.5717483	3.246686	0.84843987	2.5675299	0.82332677	0.36211377	0.56060904	0.56286919	1.1239061	0.64170009	1.5259557	0.6111635	2.6362422	0.74766243	4.0091686	1.0671606	4.8239865	2.6336448	5.6107435	4.2226515	0	1.212149	1.2286075	266.9845	263.91666	323.625	324.25	852.75	693	630.75	436.25	381.75	221.625	167.75	67.625	70.25	18.875	26.125	5.25	6.625	0.125	2.25	0	561	471.375	260.75	126.875	97	13.875	31.25	4	9.5	1.125	1.375	0.125	0	0	147.12999	140.11299	136	117	9	11	40	46
L-Glutamic acid	4-fluorobenzoic acid	Yes	OP	O=C(O)C(N)CCC(=O)O	Fc1ccc(C(=O)O)cc1	3.3428826	1.2798125	-51995.66	-48225.148	-223294.67	-186939	-199.96776	-112.99735	-10.38411	-10.03742	10.38411	10.03742	0.78592998	-0.77661997	19.109137	17.814964	315.99655	296.60992	315.99655	296.60992	0	1	0	1	2	0	4	0	5	2	0	6	19	15	5	2	10	4	10	10	3	7	32.571659	25.342234	1.7142978	1.6894822	5	7	0	0	1	9	5	0	1	0	4	2	0	0	0	3.3270686	2.3101141	-2.5276494	-2.1387479	-0.51661867	-0.64731956	0.44800958	0.68122798	2.5791686	2.1815917	-2.7298291	-2.1100173	-0.47954121	-0.53844631	0.39326218	0.8084963	2.536978	2.2576365	-2.302597	-1.8475577	-0.30410931	-0.46555173	0.58211863	0.83218861	2.7989013	2.472306	11.094863	7.6270351	4	1	0.44444445	0.1	0	6	18	15	2	1	9	10	5	1	4	1	0.44444445	0.1	16	8	0	0	8.1462641	7.5604777	5.2798381	5.0428276	2.9915638	3.809401	3.1462643	4.5604777	4.536581	4.6983771	2.7392721	2.6880803	1.5504768	2.0713673	1.6498299	2.9663265	1	0	1	0	1.1619349	1.154381	0.86488354	0.84333068	6	6	14.942115	13.501907	4.6472468	5.5992026	-3.9014797	-8.1875992	-2.9531686	-2.7631946	0.00023079	7.51E-05	0	0	1.91E+10	1.95E+10	-3.7073209	-2.413111	1.91E+10	1.95E+10	-22.375725	-8.1007566	2.1983304	2.9608829	14.938221	10.824347	11.049476	7.7049408	0.94831109	5.4244051	-0.81171149	-0.70597446	-0.47793251	-0.44709918	0.089774042	0.11224816	2.1380129	1.959313	-1.3635063	-0.85415035	-0.44385099	-0.31214628	0.054200001	0.22895479	2.0707667	2.0453751	-0.51269746	-0.40573141	-0.23950385	-0.22442247	0.20623049	0.21901943	2.3439405	2.2344239	0.38274732	1.48E-08	6.3743968	2.6693251	10.205877	5.285675	2.7650878	2.4476423	-3.9353192	1.151463	-1.2645046	1.4324014	0.27830032	-1.6386769	0	0	1.9090978	4.3606024	3.4107523	3.4872365	-0.99667877	-0.9959709	4.8077769	4.6069608	11.788505	14	1.0621699	1.0265855	8.5977154	3.2873797	10	8.1000004	4.7603307	3.4082839	5.5308642	2.2857144	8.1884441	5.4760385	3.8015206	2.1897676	4.3267159	1.4077512	3.112854	1.1991251	5	2	4	1	0	0	-3.36373	1.7359999	0.64273	-1.64926	0.97624999	1.2538329	-52217.012	-48184.191	-222191.5	-186299.98	-185.01578	-111.83905	-11.05977	-9.9239998	11.05977	9.9239998	0.68911999	-0.90851998	3.308836	3.4985328	0	0.36866552	0.16581666	0.88493556	0.83418334	0	6	0	1	4	1	0	0	1.5287807	0.93617487	-1.5287807	-0.93617487	0.18089668	0.31109351	0.21668693	0.34981659	25.762857	2.2085397	7.4113464	17.061544	17.238026	9.0208454	0	0	20.648346	10.324173	29.416998	14.708499	0	0	8.701313	49.019615	0	0	0	0	0	0	11.908636	27.133842	13.566921	22.186199	7.7675405	0.37295863	0.5701943	0.3660678	0.60671842	0.31116956	0.24518032	0.6270414	0.4298057	0.63393217	0.39328158	0.3158718	0.18462536	59.113544	77.310547	58.021355	82.262711	49.320042	33.243095	99.385384	58.275768	100.47758	53.323601	50.065342	25.032671	0.5	0.5	1	1	1.1180958	1.2300187	-47726.57	-44600.992	-218537.23	-181037.22	-189.25925	-109.4613	-9.9783897	-10.21745	9.9783897	10.21745	0.722	-0.82739002	750.3999	793.34906	245.51512	131.55049	589.32837	661.79858	665.95624	793.34906	260.33844	654.57642	389.70755	137.09248	100.35391	1.6801511	158.49893	135.58632	158.49893	135.58632	3	3	0	0	2.2583735	2.3795397	0	1	0	0.69999999	-0.73689997	1.5239	32.897186	0	15.490929	7.7454643	51.706402	9.1210184	50.770454	25.385227	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	0	14.960114	3.2481	3.3359301	47.724434	23.862217	0	14.960114	50.770454	34.506245	3.9819686	3.185575	32.897186	0	37.736813	70.572739	15.490929	7.7454643	0	0	1.7454439	2.062712	1.2053995	1.3615068	1.0798464	0.000251138	100.62	37.299999	0.68007702	0.72192812	4.1699252	4.321928	2.5111432	2.3442218	6.2897353	6.3056221	158.49893	135.58632	170.11539	166.14241	126.625	121.375	161.85645	146.41153	0	0	0	0	38.31654	86.372002	29.416998	14.708499	72.01017	27.133842	1.8778496	4.5199099	0.027155692	0.18479002	3.2949085	3.0801761	2.9729669	2.6882861	2.3023713	1.8111663	1.4035535	0.62099952	0.77377725	0.21466331	0.31723797	0.059320621	0.077457294	0.002844139	0.031051176	0	195.5	333.5	103.375	187.875	70.125	133.125	52.375	108	39.25	86	26.25	66.25	11.25	42.375	2.125	23.875	0.5	0.5	7.5828753	6.5	7.5	6.5192022	0.70710677	1.118034	0.5	0.70710677	1.118034	0.5	-2.0447967	-2.0114191	-1.8003248	-2.0016785	-1.7949545	-1.9963641	-7.8708463	-5.1852365	-7.6972055	-5.075253	-7.5388541	-5.0715823	1.1712255	1.1588001	291.75	226.875	370	324.625	284.75	209.125	136.5	54.625	60.75	15.875	24.75	4.375	6.625	0.375	2.25	0	1.0017825	0.12769952	0.49880669	0.041666668	1.4688252	0.1317993	1.375146	0.10576729	1.2909509	0.16802034	1.7982686	0.12198638	2.2258976	0.1343191	2.6284389	0.21387638	3.246686	0.53024578	2.5675299	0.9152056	0.36211377	0.52898407	0.56286919	0.60130906	0.64170009	0.93889904	0.6111635	2.8003414	0.74766243	4.4373584	1.0671606	5.1800461	2.6336448	5.7185602	4.2226515	0	1.212149	1.2230924	266.9845	263.26709	323.625	322	852.75	701.25	630.75	453.625	381.75	223	167.75	58.375	70.25	17	26.125	4.5	6.625	0.375	2.25	0	561	474.375	260.75	129	97	13.875	31.25	3.75	9.5	1.125	1.375	0.125	0	0	147.12999	140.11299	136	120	9	11	40	46
L-Glutamic acid	2-aminobenzoic acid	No	OP	O=C(O)C(N)CCC(=O)O	O=C(O)c1c(N)cccc1	3.3428826	1.8702676	-51995.66	-42454.48	-223294.67	-185919.45	-199.96776	-72.664513	-10.38411	-8.6809797	10.38411	8.6809797	0.78592998	-0.24627	19.109137	19.691551	315.99655	305.10773	315.99655	305.10773	0	1	0	1	2	0	4	0	5	2	0	6	19	17	5	3	10	5	10	10	3	6	32.571659	28.183899	1.7142978	1.6578765	5	7	0	0	0	9	7	0	1	1	4	2	0	0	0	3.3270686	2.4522195	-2.5276494	-2.2257819	-0.51661867	-0.59424585	0.44800958	0.65435815	2.5791686	2.2051375	-2.7298291	-2.3451076	-0.47954121	-0.50715613	0.39326218	0.72391689	2.536978	2.3097734	-2.302597	-1.8886629	-0.30410931	-0.43132955	0.58211863	0.78920317	2.7989013	2.5302718	11.094863	7.950449	4	1	0.44444445	0.1	0	6	18	17	2	1	9	10	5	2	4	1	0.44444445	0.1	16	10	0	0	8.1462641	7.5604777	5.2798381	5.2422132	2.9915638	3.809401	3.1462643	4.5604777	4.536581	4.7152143	2.7392721	2.7937562	1.5504768	2.0773504	1.6498299	2.9831634	1	0	1	0	1.1619349	1.0713906	0.86488354	0.77186263	6	5	14.942115	11.882461	4.6472468	5.2541871	-3.9014797	-12.142561	-2.9531686	-7.1354923	0.00023079	7.66E-05	0	0	1.91E+10	1.76E+12	-3.7073209	-1.5653607	1.91E+10	1.76E+12	-22.375725	-13.181899	2.1983304	4.1367579	14.938221	15.999376	11.049476	9.6269312	0.94831109	5.0070691	-0.81171149	-0.80815661	-0.47793251	-0.44099873	0.089774042	0.11981144	2.1380129	2.0233982	-1.3635063	-1.3344121	-0.44385099	-0.31003183	0.054200001	0.18864295	2.0707667	2.1306241	-0.51269746	-0.40645686	-0.23950385	-0.22021709	0.20623049	0.22727992	2.3439405	2.3249345	0.38274732	0.018886067	6.3743968	3.1770711	10.205877	7.2799649	2.7650878	1.1760571	-3.9353192	0.36359277	-1.2645046	0.62380129	0.27830032	-1.1724628	0	0	1.9090978	4.4804263	3.4107523	3.7950916	-0.99667877	-0.98924792	4.8077769	5.0361872	11.788505	14	1.0621699	1.061231	8.5977154	2.7022099	10	8.1000004	4.7603307	3.4082839	5.5308642	1.9911112	8.1884441	5.2554688	3.8015206	2.0894046	4.3267159	1.1643749	3.112854	1.09808	5	3	4	3	0	0	-3.36373	0.90899998	0.64273	-1.07516	0.97624999	1.8446927	-52217.012	-42564.742	-222191.5	-184861.63	-185.01578	-66.260918	-11.05977	-9.1402903	11.05977	9.1402903	0.68911999	-0.21468	3.308836	3.7460229	0	0.36866552	0.35185105	0.88493556	0.68967968	0	6	0	1	4	1	0	0	1.5287807	1.1003499	-1.5287807	-1.1003499	0.18089668	0.26604795	0.21668693	0.29758841	25.762857	6.6995511	7.4113464	19.270084	17.238026	17.238026	0	0	20.648346	10.324173	29.416998	14.708499	0	0	8.701313	24.509808	0	24.509808	0	0	0	0	0	27.133842	13.566921	22.186199	14.418659	0.37295863	0.63497496	0.3660678	0.53017259	0.31116956	0.19267774	0.6270414	0.36502501	0.63393217	0.46982741	0.3158718	0.17234728	59.113544	92.22728	58.021355	77.005196	49.320042	27.98558	99.385384	53.018253	100.47758	68.240334	50.065342	25.032671	0.5	0.40000001	1	0.66666669	1.1180958	1.567044	-47726.57	-38905.734	-218537.23	-180499.42	-189.25925	-67.67437	-9.9783897	-8.8607302	9.9783897	8.8607302	0.722	-0.31031001	750.3999	637.51495	245.51512	219.74718	589.32837	430.73666	665.95624	624.54602	260.33844	270.51535	389.70755	351.68195	100.35391	15.31763	158.49893	145.24553	158.49893	145.24553	3	3	0	0	2.2583735	2.1560869	0	1	0	0.69999999	-0.73689997	0.96700001	32.897186	32.897186	15.490929	7.7454643	51.706402	0	50.770454	25.385227	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	0	2.7567475	3.2481	3.7813699	47.724434	23.862217	0	0	50.770454	25.385227	3.9819686	3.185575	32.897186	2.7567475	37.736813	103.46992	15.490929	7.7454643	0	0	1.7454439	1.9412261	1.2053995	1.6122683	1.0798464	0.26677608	100.62	63.32	0.68007702	0.72192812	4.1699252	4.321928	2.5111432	2.1508632	6.2897353	6.3392239	158.49893	145.24553	170.11539	177.67151	126.625	128	161.85645	152.8701	0	0	0	17.742489	38.31654	72.142067	29.416998	14.708499	72.01017	44.876331	1.8778496	4.5642428	0.027155692	0.1270265	3.2949085	3.0349832	2.9729669	2.4157138	2.3023713	1.4106352	1.4035535	0.73106235	0.77377725	0.38597935	0.31723797	0.11208623	0.077457294	0.003856244	0.031051176	0	195.5	381.5	103.375	213.125	70.125	156.25	52.375	133.625	39.25	114.875	26.25	93	11.25	49.5	2.125	21.625	0.5	0.5	7.5828753	1.8708287	7.5	1.6583124	0.70710677	0.5	0.5	0.5	1.118034	0.70710677	-2.0447967	-2.1963334	-1.8003248	-2.1713998	-1.7949545	-2.1259847	-7.8708463	-5.2711887	-7.6972055	-5.0976734	-7.5388541	-5.0094485	1.1712255	1.1555315	291.75	150	370	182.75	284.75	131.5	136.5	60.5	60.75	25.75	24.75	7.375	6.625	0.375	2.25	0	1.0017825	0.2032	0.49880669	0.061739944	1.4688252	1.4094908	1.375146	1.2912601	1.2909509	1.4732922	1.7982686	1.7919354	2.2258976	2.0148771	2.6284389	1.9865204	3.246686	1.0077485	2.5675299	0.26915452	0.36211377	0.61110789	0.56286919	1.5868884	0.64170009	2.2980375	0.6111635	2.7796276	0.74766243	3.0924757	1.0671606	3.7266517	2.6336448	4.9489498	4.2226515	0	1.212149	1.2451557	266.9845	270.54849	323.625	336.875	852.75	713.125	630.75	425.5	381.75	210.625	167.75	82.625	70.25	31.75	26.125	8.25	6.625	0.375	2.25	0	561	563.125	260.75	242.75	97	79.125	31.25	22.125	9.5	6	1.375	0.875	0	0	147.12999	137.138	136	114	9	12	40	46
L-Glutamic acid	3-aminobenzoic acid	No	OP	O=C(O)C(N)CCC(=O)O	O=C(O)c1cc(N)ccc1	3.3428826	2.8235953	-51995.66	-42450.945	-223294.67	-182610.55	-199.96776	-69.129768	-10.38411	-8.8744297	10.38411	8.8744297	0.78592998	-0.37266001	19.109137	19.691551	315.99655	307.95233	315.99655	307.95233	0	1	0	1	2	0	4	0	5	2	0	6	19	17	5	3	10	5	10	10	3	6	32.571659	28.183899	1.7142978	1.6578765	5	7	0	0	0	9	7	0	1	1	4	2	0	0	0	3.3270686	2.3725212	-2.5276494	-2.2243841	-0.51661867	-0.60842574	0.44800958	0.6635344	2.5791686	2.194077	-2.7298291	-2.3323245	-0.47954121	-0.52041966	0.39326218	0.7329824	2.536978	2.3085787	-2.302597	-1.8851075	-0.30410931	-0.44178835	0.58211863	0.80050927	2.7989013	2.5197377	11.094863	7.950449	4	1	0.44444445	0.1	0	6	18	17	2	1	9	10	5	2	4	1	0.44444445	0.1	16	10	0	0	8.1462641	7.5604777	5.2798381	5.2422132	2.9915638	3.809401	3.1462643	4.5604777	4.536581	4.6983771	2.7392721	2.7877734	1.5504768	2.0713673	1.6498299	2.9663265	1	0	1	0	1.1619349	1.0630852	0.86488354	0.77186263	6	5	14.942115	-3.5188699	4.6472468	5.1283588	-3.9014797	-25.130825	-2.9531686	-19.734068	0.00023079	-1.07E-14	0	0	1.91E+10	3.93E+11	-3.7073209	-2.1319139	1.91E+10	3.93E+11	-22.375725	-13.772816	2.1983304	3.9759228	14.938221	13.154058	11.049476	7.1109176	0.94831109	5.3967566	-0.81171149	-0.81248587	-0.47793251	-0.45185375	0.089774042	0.13860972	2.1380129	2.0153043	-1.3635063	-1.334286	-0.44385099	-0.35029814	0.054200001	0.19603482	2.0707667	2.1265452	-0.51269746	-0.40850979	-0.23950385	-0.2271615	0.20623049	0.23892207	2.3439405	2.3171277	0.38274732	0	6.3743968	3.269845	10.205877	6.923811	2.7650878	1.3208628	-3.9353192	0.40784252	-1.2645046	0.67444617	0.27830032	-1.1955163	0	0	1.9090978	4.4573636	3.4107523	3.7919948	-0.99667877	-0.99421871	4.8077769	4.7645416	11.788505	14	1.0621699	1.0361959	8.5977154	3.0721152	10	8.1000004	4.7603307	3.4082839	5.5308642	2.2857144	8.1884441	5.2554688	3.8015206	2.0894046	4.3267159	1.336655	3.112854	1.09808	5	3	4	3	0	0	-3.36373	0.94800001	0.64273	-1.07516	0.97624999	1.6595087	-52217.012	-42565.363	-222191.5	-181809.77	-185.01578	-66.88147	-11.05977	-9.0825996	11.05977	9.0825996	0.68911999	-0.25091001	3.308836	3.7422845	0	0.36866552	0.25764006	0.88493556	0.74235994	0	6	0	1	4	1	0	0	1.5287807	1.0728149	-1.5287807	-1.0728149	0.18089668	0.27151474	0.21668693	0.30526143	25.762857	8.9080906	7.4113464	17.061544	17.238026	17.238026	0	0	20.648346	10.324173	29.416998	14.708499	0	0	8.701313	36.764713	0	12.254904	0	0	0	0	0	27.133842	13.566921	22.186199	14.418659	0.37295863	0.63497496	0.3660678	0.53017259	0.31116956	0.19267774	0.6270414	0.36502501	0.63393217	0.46982741	0.3158718	0.17234728	59.113544	92.22728	58.021355	77.005196	49.320042	27.98558	99.385384	53.018253	100.47758	68.240334	50.065342	25.032671	0.5	0.40000001	1	0.66666669	1.1180958	2.4577556	-47726.57	-38906.242	-218537.23	-177505.06	-189.25925	-68.182098	-9.9783897	-8.90376	9.9783897	8.90376	0.722	-0.47222999	750.3999	726.69794	245.51512	187.2265	589.32837	539.47144	665.95624	726.69794	260.33844	211.38631	389.70755	515.31165	100.35391	0	158.49893	145.24553	158.49893	145.24553	3	3	0	0	2.2583735	2.3019617	0	1	0	0	-0.73689997	0.96700001	32.897186	32.897186	15.490929	7.7454643	51.706402	0	50.770454	25.385227	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	0	2.7567475	3.2481	3.7813699	47.724434	23.862217	0	0	50.770454	25.385227	3.9819686	3.185575	32.897186	2.7567475	37.736813	103.46992	15.490929	7.7454643	0	0	1.7454439	2.1958089	1.2053995	1.4683417	1.0798464	0	100.62	63.32	0.68007702	0.72192812	4.1699252	4.321928	2.5111432	2.2245147	6.2897353	6.3255587	158.49893	145.24553	170.11539	177.67151	126.625	129	161.85645	156.02254	0	0	0	17.742489	38.31654	72.142067	29.416998	14.708499	72.01017	44.876331	1.8778496	3.5392623	0.027155692	0.1304931	3.2949085	3.0948782	2.9729669	2.6385663	2.3023713	1.6105855	1.4035535	0.72747195	0.77377725	0.33414441	0.31723797	0.088530593	0.077457294	0.007518175	0.031051176	0	195.5	387.375	103.375	222	70.125	156.75	52.375	130.75	39.25	111.5	26.25	90.375	11.25	60.875	2.125	34.5	0.5	0.5	7.5828753	6.5	7.5	6.5192022	0.70710677	1.118034	0.5	0.5	1.118034	1.2247449	-2.0447967	-2.1110818	-1.8003248	-2.084789	-1.7949545	-2.0673547	-7.8708463	-5.3455315	-7.6972055	-5.1439247	-7.5388541	-5.1188793	1.1712255	1.1644319	291.75	161.375	370	195.375	284.75	140.375	136.5	53	60.75	20.375	24.75	6	6.625	0.625	2.25	0	1.0017825	0.18181819	0.49880669	0.052581262	1.4688252	1.0307541	1.375146	0.97279978	1.2909509	1.031307	1.7982686	1.2106674	2.2258976	1.3224846	2.6284389	1.2855564	3.246686	0.8422876	2.5675299	0.79268152	0.36211377	0.50145614	0.56286919	1.0152763	0.64170009	1.606954	0.6111635	2.1374953	0.74766243	2.5181036	1.0671606	3.5447412	2.6336448	5.3354154	4.2226515	0	1.212149	1.2380788	266.9845	273.71036	323.625	338.875	852.75	758.625	630.75	464.875	381.75	224.125	167.75	79.875	70.25	28.5	26.125	6.875	6.625	0.625	2.25	0	561	597.25	260.75	269.5	97	83.75	31.25	26.875	9.5	8.125	1.375	0.875	0	0	147.12999	137.138	136	117	9	11	40	46
L-Glutamic acid	4-aminobenzoic acid	No	OP	O=C(O)C(N)CCC(=O)O	O=C(O)c1ccc(N)cc1	3.3428826	4.0504847	-51995.66	-42452.867	-223294.67	-181920.14	-199.96776	-70.638008	-10.38411	-8.9059801	10.38411	8.9059801	0.78592998	-0.25279999	19.109137	19.691551	315.99655	308.88821	315.99655	308.88821	0	1	0	1	2	0	4	0	5	2	0	6	19	17	5	3	10	5	10	10	3	6	32.571659	28.183899	1.7142978	1.6578765	5	7	0	0	0	9	7	0	1	1	4	2	0	0	0	3.3270686	2.3101141	-2.5276494	-2.223964	-0.51661867	-0.62573951	0.44800958	0.67825997	2.5791686	2.1908302	-2.7298291	-2.3297117	-0.47954121	-0.52494848	0.39326218	0.75860375	2.536978	2.308213	-2.302597	-1.8840221	-0.30410931	-0.46451047	0.58211863	0.82201415	2.7989013	2.5166364	11.094863	7.950449	4	1	0.44444445	0.1	0	6	18	17	2	1	9	10	5	2	4	1	0.44444445	0.1	16	10	0	0	8.1462641	7.5604777	5.2798381	5.2422132	2.9915638	3.809401	3.1462643	4.5604777	4.536581	4.6983771	2.7392721	2.7877734	1.5504768	2.0713673	1.6498299	2.9663265	1	0	1	0	1.1619349	1.045857	0.86488354	0.77186263	6	6	14.942115	0.019747263	4.6472468	5.1323423	-3.9014797	-21.753401	-2.9531686	-16.358482	0.00023079	-1.91E-14	0	0	1.91E+10	2.09E+12	-3.7073209	-2.5087388	1.91E+10	2.09E+12	-22.375725	-13.870193	2.1983304	3.9932096	14.938221	12.997119	11.049476	7.2526774	0.94831109	5.3949175	-0.81171149	-0.81289911	-0.47793251	-0.45636684	0.089774042	0.13205342	2.1380129	2.0114808	-1.3635063	-1.3342681	-0.44385099	-0.32696947	0.054200001	0.19589595	2.0707667	2.1242905	-0.51269746	-0.40779942	-0.23950385	-0.23028746	0.20623049	0.2393512	2.3439405	2.3133037	0.38274732	0	6.3743968	3.2420282	10.205877	7.2391391	2.7650878	1.4276567	-3.9353192	0.33934745	-1.2645046	0.60905409	0.27830032	-1.1538885	0	0	1.9090978	4.4764018	3.4107523	3.7945511	-0.99667877	-0.98533946	4.8077769	5.172564	11.788505	14	1.0621699	1.0794569	8.5977154	2.5173626	10	8.1000004	4.7603307	3.4082839	5.5308642	2.2857144	8.1884441	5.2554688	3.8015206	2.0894046	4.3267159	1.336655	3.112854	1.09808	5	3	4	3	0	0	-3.36373	0.91100001	0.64273	-1.07516	0.97624999	3.0173845	-52217.012	-42564.711	-222191.5	-181238.53	-185.01578	-66.230087	-11.05977	-9.1469202	11.05977	9.1469202	0.68911999	-0.47637001	3.308836	3.7422845	1	0.36866552	0.17291833	0.88493556	0.82708168	0	6	0	1	4	1	0	0	1.5287807	1.0707543	-1.5287807	-1.0707543	0.18089668	0.27199236	0.21668693	0.30584934	25.762857	8.9080906	7.4113464	17.061544	17.238026	17.238026	0	0	20.648346	10.324173	29.416998	14.708499	0	0	8.701313	49.019615	0	0	0	0	0	0	0	27.133842	13.566921	22.186199	14.418659	0.37295863	0.63497496	0.3660678	0.53017259	0.31116956	0.19267774	0.6270414	0.36502501	0.63393217	0.46982741	0.3158718	0.17234728	59.113544	92.22728	58.021355	77.005196	49.320042	27.98558	99.385384	53.018253	100.47758	68.240334	50.065342	25.032671	0.5	0.5	1	1	1.1180958	3.2461085	-47726.57	-38907.234	-218537.23	-176835.44	-189.25925	-69.177269	-9.9783897	-8.9711599	9.9783897	8.9711599	0.722	-0.45027	750.3999	770.69543	245.51512	133.26738	589.32837	637.42804	665.95624	770.69543	260.33844	234.86349	389.70755	535.83197	100.35391	0	158.49893	145.24553	158.49893	145.24553	3	3	0	0	2.2583735	2.3706229	0	1	0	0.69999999	-0.73689997	0.96700001	32.897186	32.897186	15.490929	7.7454643	51.706402	0	50.770454	25.385227	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	0	2.7567475	3.2481	3.7813699	47.724434	23.862217	0	0	50.770454	25.385227	3.9819686	3.185575	32.897186	2.7567475	37.736813	103.46992	15.490929	7.7454643	0	0	1.7454439	2.3353014	1.2053995	1.3196912	1.0798464	0	100.62	63.32	0.68007702	0.72192812	4.1699252	4.321928	2.5111432	2.3442218	6.2897353	6.3056221	158.49893	145.24553	170.11539	177.67151	126.625	131.125	161.85645	155.002	0	0	0	17.742489	38.31654	72.142067	29.416998	14.708499	72.01017	44.876331	1.8778496	2.3384914	0.027155692	0.150443	3.2949085	3.1309018	2.9729669	2.8100748	2.3023713	1.6948563	1.4035535	0.69907188	0.77377725	0.2994253	0.31723797	0.047826093	0.077457294	0.005983073	0.031051176	0	195.5	383.625	103.375	223	70.125	158.25	52.375	128.125	39.25	103.25	26.25	85.625	11.25	60.75	2.125	36.5	0.5	0.5	7.5828753	6.5192022	7.5	6.5	0.70710677	1	0.5	1.118034	1.118034	0.5	-2.0447967	-2.0921612	-1.8003248	-2.0799642	-1.7949545	-2.0517123	-7.8708463	-5.3155527	-7.6972055	-5.2474322	-7.5388541	-5.1388597	1.1712255	1.1727194	291.75	165.875	370	216.5	284.75	146.125	136.5	46.875	60.75	17	24.75	2.25	6.625	0.625	2.25	0	1.0017825	0.16192733	0.49880669	0.027317073	1.4688252	0.69692993	1.375146	0.73060381	1.2909509	0.748124	1.7982686	0.79286695	2.2258976	0.80904996	2.6284389	0.83284754	3.246686	0.77597016	2.5675299	0.7875818	0.36211377	0.17122865	0.56286919	0.14983687	0.64170009	0.59652144	0.6111635	1.2198519	0.74766243	1.5963459	1.0671606	3.8181264	2.6336448	5.6351671	4.2226515	0	1.212149	1.2235585	266.9845	273.07642	323.625	334.125	852.75	771.875	630.75	490.125	381.75	226.875	167.75	73.25	70.25	25.625	26.125	3.5	6.625	0.625	2.25	0	561	606	260.75	273.625	97	80.75	31.25	26.375	9.5	8.625	1.375	1.25	0	0	147.12999	137.138	136	120	9	11	40	46
L-Glutamic acid	2-methoxybenzoic acid	Yes	OP	O=C(O)C(N)CCC(=O)O	O=C(O)c1c(OC)cccc1	3.3428826	3.1574333	-51995.66	-48324.402	-223294.67	-221177.33	-199.96776	-102.34621	-10.38411	-9.3670101	10.38411	9.3670101	0.78592998	-0.38256001	19.109137	21.820345	315.99655	327.28217	315.99655	327.28217	0	1	0	1	2	0	4	0	5	3	0	6	19	19	5	2	10	5	10	11	3	7	32.571659	27.955736	1.7142978	1.4713545	5	8	0	0	0	9	8	0	1	0	4	3	0	0	0	3.3270686	2.4881821	-2.5276494	-2.2511232	-0.51661867	-0.62891197	0.44800958	0.63345999	2.5791686	2.2366581	-2.7298291	-2.2597575	-0.47954121	-0.55017483	0.39326218	0.73633301	2.536978	2.3484578	-2.302597	-1.9703829	-0.30410931	-0.44316489	0.58211863	0.81056511	2.7989013	2.5265718	11.094863	11.619656	4	2	0.44444445	0.18181819	0	6	18	19	2	1	9	11	5	2	4	2	0.44444445	0.18181819	16	12	0	0	8.1462641	8.2675848	5.2798381	6.0731111	2.9915638	4.809401	3.1462643	5.5604777	4.536581	5.2532187	2.7392721	3.1174536	1.5504768	2.0773504	1.6498299	2.9831634	1	0	1	0	1.1619349	1.063979	0.86488354	0.76807731	6	5	14.942115	23.69462	4.6472468	5.4289856	-3.9014797	-6.9940023	-2.9531686	7.835784	0.00023079	3.23E-14	0	0	1.91E+10	3.05E+09	-3.7073209	-4.1448755	1.91E+10	3.05E+09	-22.375725	-12.710287	2.1983304	3.426358	14.938221	20.13913	11.049476	7.0034924	0.94831109	14.829786	-0.81171149	-0.78573012	-0.47793251	-0.45487303	0.089774042	0.062414531	2.1380129	2.0656576	-1.3635063	-0.88776058	-0.44385099	-0.34250471	0.054200001	0.15613264	2.0707667	2.1825528	-0.51269746	-0.48360059	-0.23950385	-0.21768676	0.20623049	0.17267431	2.3439405	2.3459651	0.38274732	0.019303005	6.3743968	3.1315875	10.205877	5.8998499	2.7650878	3.0536287	-3.9353192	1.0414505	-1.2645046	1.3450027	0.27830032	-1.6396352	0	0	1.9090978	4.4173875	3.4107523	4.089179	-0.99667877	-0.99641997	4.8077769	4.5554442	11.788505	14	1.0621699	1.0240217	8.5977154	3.3578286	10	9.090909	4.7603307	4.1326532	5.5308642	2.2145329	8.1884441	6.5231295	3.8015206	2.8546913	4.3267159	1.4780163	3.112854	1.6928656	5	3	4	1	0	0	-3.36373	1.5369999	0.64273	-1.40466	0.97624999	2.7926965	-52217.012	-48481.934	-222191.5	-220130.25	-185.01578	-101.58044	-11.05977	-9.2286301	11.05977	9.2286301	0.68911999	-0.48047	3.308836	4.0857267	0	0.36866552	0.44416329	0.88493556	0.56017053	0	6	0	1	4	2	0	0	1.5287807	1.1313336	-1.5287807	-1.1313336	0.18089668	0.25964084	0.21668693	0.30683586	25.762857	24.997658	7.4113464	40.524761	17.238026	0	0	0	20.648346	10.324173	29.416998	14.708499	0	0	8.701313	24.509808	0	24.509808	0	0	0	0	0	27.133842	13.566921	22.186199	10.271297	0.37295863	0.7009362	0.3660678	0.44585112	0.31116956	0.14587718	0.6270414	0.2990638	0.63393217	0.55414891	0.3158718	0.1531866	59.113544	114.54204	58.021355	72.857834	49.320042	23.838217	99.385384	48.870888	100.47758	90.555092	50.065342	25.032671	0.5	0.40000001	1	0.66666669	1.1180958	2.856827	-47726.57	-45012.008	-218537.23	-216300.42	-189.25925	-100.15726	-9.9783897	-9.4291296	9.9783897	9.4291296	0.722	-0.45504001	750.3999	791.20441	245.51512	350.66409	589.32837	442.25107	665.95624	789.49365	260.33844	415.52991	389.70755	373.84937	100.35391	1.8251319	158.49893	163.41292	158.49893	163.41292	3	3	0	0	2.2583735	2.2803936	0	1	0	0.72727275	-0.73689997	1.3934	32.897186	10.999887	15.490929	7.7454643	51.706402	0	50.770454	25.385227	0	27.047791	0	35.383869	0	0	0	70.572739	37.736813	0	0	5.2434282	3.2481	3.9953301	47.724434	23.862217	0	10.999887	50.770454	25.385227	3.9819686	8.4290028	32.897186	0	37.736813	70.572739	15.490929	7.7454643	0	35.383869	1.7454439	2.0663366	1.2053995	1.7645204	1.0798464	0.28708699	100.62	46.529999	0.68007702	0.68403846	4.1699252	4.4594316	2.5111432	2.2482128	6.2897353	6.6247077	158.49893	163.41292	170.11539	198.09073	126.625	143	161.85645	167.94308	0	2.503756	0	0	38.31654	109.55946	29.416998	14.708499	72.01017	29.637598	1.8778496	5.1111073	0.027155692	0.23003766	3.2949085	2.86061	2.9729669	2.0033534	2.3023713	1.1049311	1.4035535	0.47816193	0.77377725	0.23604259	0.31723797	0.089371555	0.077457294	0.009937301	0.031051176	0	195.5	464.25	103.375	261.25	70.125	199.75	52.375	179.25	39.25	160.375	26.25	122	11.25	64.25	2.125	31.75	0.5	0.5	7.5828753	2	7.5	1.5	0.70710677	0.5	0.5	0.70710677	1.118034	1.118034	-2.0447967	-2.1626208	-1.8003248	-2.1466377	-1.7949545	-2.1210837	-7.8708463	-5.4193163	-7.6972055	-5.3647571	-7.5388541	-5.3303561	1.1712255	1.1698717	291.75	170.875	370	198.875	284.75	141.75	136.5	54.875	60.75	21.375	24.75	7.75	6.625	0.75	2.25	0	1.0017825	0.11138923	0.49880669	0.043235704	1.4688252	1.1539232	1.375146	1.1115481	1.2909509	1.2038478	1.7982686	1.4218197	2.2258976	1.6339142	2.6284389	1.7205881	3.246686	1.1415124	2.5675299	0.51193792	0.36211377	0.57301962	0.56286919	1.9471911	0.64170009	3.0087571	0.6111635	3.6416967	0.74766243	3.9495811	1.0671606	4.3131318	2.6336448	5.1684556	4.2226515	0	1.212149	1.2708062	266.9845	292.4325	323.625	371.625	852.75	679.375	630.75	343.25	381.75	160.625	167.75	58.375	70.25	22.25	26.125	7.75	6.625	0.75	2.25	0	561	508.5	260.75	144.375	97	18.875	31.25	3.5	9.5	0.875	1.375	0	0	0	147.12999	152.149	136	150	9	14	40	50
L-Glutamic acid	3-methoxybenzoic acid	No	OP	O=C(O)C(N)CCC(=O)O	O=C(O)c1cc(OC)ccc1	3.3428826	2.1607454	-51995.66	-48327.379	-223294.67	-217159.03	-199.96776	-105.00012	-10.38411	-9.3951397	10.38411	9.3951397	0.78592998	-0.50316	19.109137	21.820345	315.99655	332.83936	315.99655	332.83936	0	1	0	1	2	0	4	0	5	3	0	6	19	19	5	2	10	5	10	11	3	7	32.571659	27.955736	1.7142978	1.4713545	5	8	0	0	0	9	8	0	1	0	4	3	0	0	0	3.3270686	2.3716021	-2.5276494	-2.2502959	-0.51661867	-0.62943429	0.44800958	0.64335066	2.5791686	2.2220354	-2.7298291	-2.2509913	-0.47954121	-0.55103028	0.39326218	0.71053165	2.536978	2.3467748	-2.302597	-1.9672123	-0.30410931	-0.42657	0.58211863	0.80596524	2.7989013	2.5173752	11.094863	11.619656	4	2	0.44444445	0.18181819	0	6	18	19	2	1	9	11	5	2	4	2	0.44444445	0.18181819	16	12	0	0	8.1462641	8.2675848	5.2798381	6.0731111	2.9915638	4.809401	3.1462643	5.5604777	4.536581	5.236382	2.7392721	3.1114707	1.5504768	2.0713673	1.6498299	2.9663265	1	0	1	0	1.1619349	1.0630498	0.86488354	0.76807731	6	6	14.942115	12.824686	4.6472468	5.3133817	-3.9014797	-15.592318	-2.9531686	-3.8112648	0.00023079	0.000249591	0	0	1.91E+10	5.04E+11	-3.7073209	-4.885263	1.91E+10	5.04E+11	-22.375725	-9.6909275	2.1983304	3.3902967	14.938221	16.627472	11.049476	7.932023	0.94831109	11.781053	-0.81171149	-0.78871047	-0.47793251	-0.46836436	0.089774042	0.071942084	2.1380129	2.054704	-1.3635063	-0.88700759	-0.44385099	-0.39612186	0.054200001	0.15877338	2.0707667	2.1763473	-0.51269746	-0.48330703	-0.23950385	-0.21785948	0.20623049	0.18108861	2.3439405	2.3372076	0.38274732	0.019178271	6.3743968	3.2094586	10.205877	5.9829812	2.7650878	3.1417384	-3.9353192	1.0063033	-1.2645046	1.2851322	0.27830032	-1.5992471	0	0	1.9090978	4.400394	3.4107523	4.0868974	-0.99667877	-0.99604809	4.8077769	4.5985265	11.788505	14	1.0621699	1.0261482	8.5977154	3.2989113	10	9.090909	4.7603307	4.1326532	5.5308642	2.5	8.1884441	6.5231295	3.8015206	2.8546913	4.3267159	1.6685418	3.112854	1.6928656	5	3	4	1	0	0	-3.36373	1.576	0.64273	-1.40466	0.97624999	2.1354787	-52217.012	-48484.105	-222191.5	-215672.8	-185.01578	-103.76401	-11.05977	-9.2091799	11.05977	9.2091799	0.68911999	-0.56172001	3.308836	4.0819883	0	0.36866552	0.31464759	0.88493556	0.68898523	0	6	0	1	4	2	0	0	1.5287807	1.0925919	-1.5287807	-1.0925919	0.18089668	0.26662898	0.21668693	0.31840932	25.762857	27.206198	7.4113464	38.316223	17.238026	0	0	0	20.648346	10.324173	29.416998	14.708499	0	0	8.701313	36.764713	0	12.254904	0	0	0	0	0	27.133842	13.566921	22.186199	10.271297	0.37295863	0.7009362	0.3660678	0.44585112	0.31116956	0.14587718	0.6270414	0.2990638	0.63393217	0.55414891	0.3158718	0.1531866	59.113544	114.54204	58.021355	72.857834	49.320042	23.838217	99.385384	48.870888	100.47758	90.555092	50.065342	25.032671	0.5	0.5	1	1	1.1180958	2.1592958	-47726.57	-45015.559	-218537.23	-212287.98	-189.25925	-103.70963	-9.9783897	-9.4424	9.9783897	9.4424	0.722	-0.53454	750.3999	893.9718	245.51512	280.77606	589.32837	614.81659	665.95624	892.35095	260.33844	292.03146	389.70755	600.23785	100.35391	1.7024596	158.49893	163.41292	158.49893	163.41292	3	3	0	0	2.2583735	2.4239707	0	1	0	0.090909094	-0.73689997	1.3934	32.897186	10.999887	15.490929	7.7454643	51.706402	0	50.770454	25.385227	0	27.047791	0	35.383869	0	0	0	70.572739	37.736813	0	0	5.2434282	3.2481	3.9953301	47.724434	23.862217	0	10.999887	50.770454	25.385227	3.9819686	8.4290028	32.897186	0	37.736813	70.572739	15.490929	7.7454643	0	35.383869	1.7454439	2.067975	1.2053995	1.7646123	1.0798464	0.28638485	100.62	46.529999	0.68007702	0.68403846	4.1699252	4.4594316	2.5111432	2.4086046	6.2897353	6.6027679	158.49893	163.41292	170.11539	198.09073	126.625	143.125	161.85645	169.26813	0	2.503756	0	0	38.31654	109.55946	29.416998	14.708499	72.01017	29.637598	1.8778496	4.6526527	0.027155692	0.24250837	3.2949085	2.9091244	2.9729669	2.2161102	2.3023713	1.3343885	1.4035535	0.53487939	0.77377725	0.20117687	0.31723797	0.053149614	0.077457294	0.002084447	0.031051176	0	195.5	423.875	103.375	243.25	70.125	182.875	52.375	156.125	39.25	125.75	26.25	93	11.25	51.5	2.125	28.5	0.5	6.5192022	7.5828753	0.5	7.5	6.5	0.70710677	0.5	0.5	0.70710677	1.118034	0.86602539	-2.0447967	-2.1148362	-1.8003248	-2.1107414	-1.7949545	-2.1074567	-7.8708463	-5.2262897	-7.6972055	-5.2119718	-7.5388541	-4.9579058	1.1712255	1.1783911	291.75	196.75	370	261.125	284.75	170.75	136.5	56.25	60.75	17.25	24.75	4.5	6.625	0.25	2.25	0	1.0017825	0.099111415	0.49880669	0.028823059	1.4688252	0.71256977	1.375146	0.6711812	1.2909509	0.85984683	1.7982686	0.99331605	2.2258976	1.0828745	2.6284389	0.97747338	3.246686	0.56085849	2.5675299	0.28942308	0.36211377	0.50524002	0.56286919	1.1552228	0.64170009	1.7107339	0.6111635	2.5303166	0.74766243	3.8264737	1.0671606	5.054924	2.6336448	5.6704912	4.2226515	0	1.212149	1.2664098	266.9845	296.80362	323.625	375.875	852.75	713	630.75	403.375	381.75	187.375	167.75	59.875	70.25	18.125	26.125	4.5	6.625	0.25	2.25	0	561	516.25	260.75	142.25	97	16.625	31.25	3.625	9.5	0.875	1.375	0	0	0	147.12999	152.149	136	156	9	13	40	50
L-Glutamic acid	4-methoxybenzoic acid	No	OP	O=C(O)C(N)CCC(=O)O	O=C(O)c1ccc(OC)cc1	3.3428826	3.5508871	-51995.66	-48328.68	-223294.67	-215069.89	-199.96776	-106.62489	-10.38411	-9.4773397	10.38411	9.4773397	0.78592998	-0.40463999	19.109137	21.820345	315.99655	333.41901	315.99655	333.41901	0	1	0	1	2	0	4	0	5	3	0	6	19	19	5	2	10	5	10	11	3	7	32.571659	27.955736	1.7142978	1.4713545	5	8	0	0	0	9	8	0	1	0	4	3	0	0	0	3.3270686	2.2813592	-2.5276494	-2.2500479	-0.51661867	-0.63945007	0.44800958	0.65272903	2.5791686	2.2176831	-2.7298291	-2.2489605	-0.47954121	-0.53807992	0.39326218	0.69683492	2.536978	2.3462913	-2.302597	-1.9663763	-0.30410931	-0.41864678	0.58211863	0.80024457	2.7989013	2.5146284	11.094863	11.619656	4	2	0.44444445	0.18181819	0	6	18	19	2	1	9	11	5	2	4	2	0.44444445	0.18181819	16	12	0	0	8.1462641	8.2675848	5.2798381	6.0731111	2.9915638	4.809401	3.1462643	5.5604777	4.536581	5.236382	2.7392721	3.1114707	1.5504768	2.0713673	1.6498299	2.9663265	1	0	1	0	1.1619349	1.0584278	0.86488354	0.76807731	6	7	14.942115	16.575975	4.6472468	5.4562054	-3.9014797	-11.712344	-2.9531686	0.070090547	0.00023079	0.000192666	0	0	1.91E+10	1.32E+09	-3.7073209	-6.1862235	1.91E+10	1.32E+09	-22.375725	-9.4307775	2.1983304	3.3286722	14.938221	16.637571	11.049476	7.7208147	0.94831109	11.782434	-0.81171149	-0.78913039	-0.47793251	-0.45096987	0.089774042	0.083411135	2.1380129	2.0495265	-1.3635063	-0.88680965	-0.44385099	-0.34336516	0.054200001	0.16445385	2.0707667	2.1731272	-0.51269746	-0.48339725	-0.23950385	-0.21605732	0.20623049	0.19305076	2.3439405	2.3327622	0.38274732	0.012564219	6.3743968	3.2090039	10.205877	6.0659175	2.7650878	3.267777	-3.9353192	0.97750384	-1.2645046	1.2700218	0.27830032	-1.586045	0	0	1.9090978	4.4141722	3.4107523	4.0887475	-0.99667877	-0.99350101	4.8077769	4.8156781	11.788505	14	1.0621699	1.0399863	8.5977154	3.0023496	10	9.090909	4.7603307	4.1326532	5.5308642	2.5	8.1884441	6.5231295	3.8015206	2.8546913	4.3267159	1.6685418	3.112854	1.6928656	5	3	4	1	0	0	-3.36373	1.539	0.64273	-1.40466	0.97624999	3.3272574	-52217.012	-48485.883	-222191.5	-213863.75	-185.01578	-105.30401	-11.05977	-9.2849903	11.05977	9.2849903	0.68911999	-0.49022999	3.308836	4.0819883	0	0.36866552	0.14800239	0.88493556	0.85513669	0	6	0	1	4	2	0	0	1.5287807	1.0896252	-1.5287807	-1.0896252	0.18089668	0.26728249	0.21668693	0.31929502	25.762857	27.206198	7.4113464	38.316223	17.238026	0	0	0	20.648346	10.324173	29.416998	14.708499	0	0	8.701313	49.019615	0	0	0	0	0	0	0	27.133842	13.566921	22.186199	10.271297	0.37295863	0.7009362	0.3660678	0.44585112	0.31116956	0.14587718	0.6270414	0.2990638	0.63393217	0.55414891	0.3158718	0.1531866	59.113544	114.54204	58.021355	72.857834	49.320042	23.838217	99.385384	48.870888	100.47758	90.555092	50.065342	25.032671	0.5	0.42857143	1	0.75	1.1180958	3.3044326	-47726.57	-45016.66	-218537.23	-210358.31	-189.25925	-104.63957	-9.9783897	-9.5180998	9.9783897	9.5180998	0.722	-0.45664001	750.3999	1021.3279	245.51512	150.92209	589.32837	872.00629	665.95624	1019.7274	260.33844	251.43427	389.70755	768.27417	100.35391	1.6194813	158.49893	163.41292	158.49893	163.41292	3	4	0	0	2.2583735	2.5908844	0	1	0	0.72727275	-0.73689997	1.3934	32.897186	10.999887	15.490929	7.7454643	51.706402	0	50.770454	25.385227	0	27.047791	0	35.383869	0	0	0	70.572739	37.736813	0	0	5.2434282	3.2481	3.9953301	47.724434	23.862217	0	10.999887	50.770454	25.385227	3.9819686	8.4290028	32.897186	0	37.736813	70.572739	15.490929	7.7454643	0	35.383869	1.7454439	2.554352	1.2053995	1.3203362	1.0798464	0.28631788	100.62	46.529999	0.68007702	0.68403846	4.1699252	4.4594316	2.5111432	2.5410447	6.2897353	6.5738969	158.49893	163.41292	170.11539	198.09073	126.625	143.75	161.85645	168.82259	0	2.503756	0	0	38.31654	109.55946	29.416998	14.708499	72.01017	29.637598	1.8778496	5.2732921	0.027155692	0.23011217	3.2949085	2.9489603	2.9729669	2.304764	2.3023713	1.3859372	1.4035535	0.54140872	0.77377725	0.19918504	0.31723797	0.055058561	0.077457294	0.002110697	0.031051176	0	195.5	426.75	103.375	246.25	70.125	185.25	52.375	157.5	39.25	131	26.25	95	11.25	59.75	2.125	34.375	0.5	6.5	7.5828753	0.5	7.5	6.5192022	0.70710677	0.5	0.5	1.118034	1.118034	1.2247449	-2.0447967	-2.1016572	-1.8003248	-2.0780852	-1.7949545	-2.0722976	-7.8708463	-5.3577099	-7.6972055	-5.27703	-7.5388541	-4.9581866	1.1712255	1.1770983	291.75	212.125	370	273.875	284.75	179.5	136.5	55.375	60.75	16.875	24.75	4.875	6.625	0.25	2.25	0	1.0017825	0.096491225	0.49880669	0.031746034	1.4688252	0.92673951	1.375146	0.93176979	1.2909509	1.1992441	1.7982686	1.4596764	2.2258976	1.7185616	2.6284389	1.2064549	3.246686	0.53066885	2.5675299	0.41722259	0.36211377	0.61663437	0.56286919	1.4657971	0.64170009	2.1147196	0.6111635	3.1490932	0.74766243	4.119379	1.0671606	5.5440536	2.6336448	5.786396	4.2226515	0	1.212149	1.265407	266.9845	295.35953	323.625	373.75	852.75	733	630.75	425.375	381.75	194.5	167.75	59.5	70.25	17.875	26.125	5	6.625	0.25	2.25	0	561	520.875	260.75	151.5	97	15	31.25	4.125	9.5	1	1.375	0.125	0	0	147.12999	152.149	136	162	9	13	40	50
L-Glutamic acid	2-methylbenzoic acid	Yes	OP	O=C(O)C(N)CCC(=O)O	O=C(O)c1c(C)cccc1	3.3428826	2.0754995	-51995.66	-40947.34	-223294.67	-183842.44	-199.96776	-74.286819	-10.38411	-9.7182503	10.38411	9.7182503	0.78592998	-0.42807001	19.109137	21.018345	315.99655	310.29349	315.99655	310.29349	0	1	0	1	2	0	4	0	5	2	0	6	19	18	5	2	10	4	10	10	3	7	32.571659	25.058651	1.7142978	1.3921472	5	8	0	0	0	9	8	0	1	0	4	2	0	0	0	3.3270686	2.4522195	-2.5276494	-2.2797725	-0.51661867	-0.56033242	0.44800958	0.61995232	2.5791686	2.2670164	-2.7298291	-2.1894598	-0.47954121	-0.46596941	0.39326218	0.70075631	2.536978	2.3782842	-2.302597	-1.9935818	-0.30410931	-0.41206786	0.58211863	0.75466013	2.7989013	2.5643148	11.094863	9.7036562	4	1	0.44444445	0.1	0	6	18	18	2	1	9	10	5	2	4	1	0.44444445	0.1	16	11	0	0	8.1462641	7.5604777	5.2798381	5.6648631	2.9915638	4.809401	3.1462643	5.5604777	4.536581	4.7152143	2.7392721	3.0050812	1.5504768	2.5773504	1.6498299	3.5605135	1	0	1	0	1.1619349	1.0085185	0.86488354	0.72640705	6	5	14.942115	19.987438	4.6472468	4.0141187	-3.9014797	-7.3988876	-2.9531686	6.5214858	0.00023079	2.79E-05	0	0	1.91E+10	3.45E+11	-3.7073209	-2.6635847	1.91E+10	3.45E+11	-22.375725	-8.4712286	2.1983304	3.1056345	14.938221	16.3368	11.049476	6.3461704	0.94831109	13.920373	-0.81171149	-0.75107515	-0.47793251	-0.3916522	0.089774042	0.089873739	2.1380129	2.0788174	-1.3635063	-0.85420024	-0.44385099	-0.27715388	0.054200001	0.16344237	2.0707667	2.1849043	-0.51269746	-0.47890645	-0.23950385	-0.20201433	0.20623049	0.19390401	2.3439405	2.3655367	0.38274732	0.024352735	6.3743968	2.2959795	10.205877	4.9241247	2.7650878	2.0987177	-3.9353192	1.5691592	-1.2645046	1.8346711	0.27830032	-1.8587286	0	0	1.9090978	4.2130008	3.4107523	3.881639	-0.99667877	-0.99526489	4.8077769	4.6773944	11.788505	14	1.0621699	1.0305265	8.5977154	3.191117	10	8.1000004	4.7603307	3.4082839	5.5308642	1.9911112	8.1884441	5.5951948	3.8015206	2.2441437	4.3267159	1.2599444	3.112854	1.2556422	5	2	4	1	0	0	-3.36373	1.8789999	0.64273	-1.8282	0.97624999	2.0656672	-52217.012	-41061.328	-222191.5	-182549.69	-185.01578	-70.775902	-11.05977	-9.61905	11.05977	9.61905	0.68911999	-0.42188999	3.308836	3.9064074	0	0.36866552	0.34902626	0.88493556	0.65637058	0	6	0	1	4	1	0	0	1.5287807	0.8926658	-1.5287807	-0.8926658	0.18089668	0.32653949	0.21668693	0.36685961	25.762857	15.004698	7.4113464	17.061544	17.238026	0	0	0	20.648346	10.324173	29.416998	14.708499	0	0	8.701313	33.211121	0	36.764713	0	0	0	0	0	27.133842	13.566921	22.186199	7.7675405	0.37295863	0.68757242	0.3660678	0.6152603	0.31116956	0.14375429	0.6270414	0.31242761	0.63393217	0.3847397	0.3158718	0.16867331	59.113544	102.04208	58.021355	91.310295	49.320042	21.334461	99.385384	46.367134	100.47758	57.098915	50.065342	25.032671	0.5	0.40000001	1	0.66666669	1.1180958	1.8891366	-47726.57	-38253.258	-218537.23	-179469.69	-189.25925	-73.368767	-9.9783897	-9.7938099	9.9783897	9.7938099	0.722	-0.37024	750.3999	639.83118	245.51512	222.7169	589.32837	418.83618	665.95624	638.10931	260.33844	279.03186	389.70755	359.04367	100.35391	1.7556747	158.49893	148.40921	158.49893	148.40921	3	3	0	0	2.2583735	2.1678233	0	1	0	0	-0.73689997	1.69322	32.897186	0	15.490929	7.7454643	51.706402	0	50.770454	25.385227	0	30.233366	0	0	0	0	0	70.572739	37.736813	0	0	33.326015	3.2481	3.8138299	47.724434	23.862217	0	0	50.770454	25.385227	3.9819686	6.37115	32.897186	0	37.736813	70.572739	15.490929	7.7454643	0	33.326015	1.7454439	1.8932508	1.2053995	1.6978197	1.0798464	0.29544866	100.62	37.299999	0.68007702	0.72192812	4.1699252	4.321928	2.5111432	2.1508632	6.2897353	6.3392239	158.49893	148.40921	170.11539	187.42935	126.625	135	161.85645	157.06467	0	0	0	0	38.31654	97.059509	29.416998	14.708499	72.01017	27.133842	1.8778496	5.5805168	0.027155692	0.35614181	3.2949085	2.9065828	2.9729669	2.1691134	2.3023713	1.0694467	1.4035535	0.3900691	0.77377725	0.15779102	0.31723797	0.047549129	0.077457294	0.004625205	0.031051176	0	195.5	435.875	103.375	246	70.125	183.125	52.375	158.75	39.25	128.25	26.25	100.75	11.25	51.875	2.125	24.625	0.5	6.5954528	7.5828753	1.118034	7.5	6.5	0.70710677	0.5	0.5	0.70710677	1.118034	0.5	-2.0447967	-2.0997777	-1.8003248	-2.0973504	-1.7949545	-2.0967	-7.8708463	-5.3786516	-7.6972055	-5.3726673	-7.5388541	-5.1760702	1.1712255	1.1370149	291.75	156.375	370	206.625	284.75	118.625	136.5	37.875	60.75	13.375	24.75	4.125	6.625	0.5	2.25	0	1.0017825	0.079180889	0.49880669	0.026771653	1.4688252	1.176206	1.375146	1.0688057	1.2909509	1.1692849	1.7982686	1.4372983	2.2258976	1.7653873	2.6284389	1.8103273	3.246686	0.85320377	2.5675299	0.083212785	0.36211377	0.55269569	0.56286919	1.9401083	0.64170009	3.12429	0.6111635	4.0044117	0.74766243	4.4140959	1.0671606	5.0327959	2.6336448	4.9722948	4.2226515	0	1.212149	1.2842474	266.9845	274.18784	323.625	352.125	852.75	636.875	630.75	327.375	381.75	135.25	167.75	41.625	70.25	14.5	26.125	4.25	6.625	0.5	2.25	0	561	480.5	260.75	120.75	97	16.625	31.25	3.75	9.5	1.125	1.375	0.125	0	0	147.12999	136.14999	136	114	9	12	40	46
L-Glutamic acid	3-methylbenzoic acid	No	OP	O=C(O)C(N)CCC(=O)O	O=C(O)c1cc(C)ccc1	3.3428826	2.3457303	-51995.66	-40948.426	-223294.67	-180549.94	-199.96776	-75.372688	-10.38411	-9.7344103	10.38411	9.7344103	0.78592998	-0.41685	19.109137	21.018345	315.99655	317.61407	315.99655	317.61407	0	1	0	1	2	0	4	0	5	2	0	6	19	18	5	2	10	4	10	10	3	7	32.571659	25.058651	1.7142978	1.3921472	5	8	0	0	0	9	8	0	1	0	4	2	0	0	0	3.3270686	2.3725212	-2.5276494	-2.2788603	-0.51661867	-0.58781713	0.44800958	0.63755804	2.5791686	2.2490211	-2.7298291	-2.1679499	-0.47954121	-0.49177468	0.39326218	0.69904935	2.536978	2.3768134	-2.302597	-1.9890242	-0.30410931	-0.41819134	0.58211863	0.77312249	2.7989013	2.5513504	11.094863	9.7036562	4	1	0.44444445	0.1	0	6	18	18	2	1	9	10	5	2	4	1	0.44444445	0.1	16	11	0	0	8.1462641	7.5604777	5.2798381	5.6648631	2.9915638	4.809401	3.1462643	5.5604777	4.536581	4.6983771	2.7392721	2.9990981	1.5504768	2.5713673	1.6498299	3.5436769	1	0	1	0	1.1619349	0.9928897	0.86488354	0.72640705	6	5	14.942115	7.792253	4.6472468	3.9879444	-3.9014797	-11.523096	-2.9531686	-5.6796594	0.00023079	-1.23E-14	0	0	1.91E+10	8.05E+10	-3.7073209	-2.7728186	1.91E+10	8.05E+10	-22.375725	-9.4918451	2.1983304	3.0237281	14.938221	11.097814	11.049476	6.4602399	0.94831109	5.8434367	-0.81171149	-0.75899488	-0.47793251	-0.41007844	0.089774042	0.10367339	2.1380129	2.0669293	-1.3635063	-0.85414499	-0.44385099	-0.29831246	0.054200001	0.1732959	2.0707667	2.1786354	-0.51269746	-0.47910434	-0.23950385	-0.21368495	0.20623049	0.20724915	2.3439405	2.3551476	0.38274732	0.017204659	6.3743968	2.2947936	10.205877	4.9187646	2.7650878	2.0916965	-3.9353192	1.5755579	-1.2645046	1.8365581	0.27830032	-1.85755	0	0	1.9090978	4.2130013	3.4107523	3.881639	-0.99667877	-0.99534577	4.8077769	4.6698728	11.788505	14	1.0621699	1.03008	8.5977154	3.2013936	10	8.1000004	4.7603307	3.4082839	5.5308642	2.2857144	8.1884441	5.5951948	3.8015206	2.2441437	4.3267159	1.4463648	3.112854	1.2556422	5	2	4	1	0	0	-3.36373	1.918	0.64273	-1.8282	0.97624999	2.2537937	-52217.012	-41063.898	-222191.5	-179690.89	-185.01578	-73.346039	-11.05977	-9.6451597	11.05977	9.6451597	0.68911999	-0.52237999	3.308836	3.902669	0	0.36866552	0.26179397	0.88493556	0.74254757	0	6	0	1	4	1	0	0	1.5287807	0.89071107	-1.5287807	-0.89071107	0.18089668	0.32697934	0.21668693	0.36767191	25.762857	15.004698	7.4113464	17.061544	17.238026	0	0	0	20.648346	10.324173	29.416998	14.708499	0	0	8.701313	45.466026	0	24.509808	0	0	0	0	0	27.133842	13.566921	22.186199	7.7675405	0.37295863	0.68757242	0.3660678	0.6152603	0.31116956	0.14375429	0.6270414	0.31242761	0.63393217	0.3847397	0.3158718	0.16867331	59.113544	102.04208	58.021355	91.310295	49.320042	21.334461	99.385384	46.367134	100.47758	57.098915	50.065342	25.032671	0.5	0.40000001	1	0.66666669	1.1180958	2.2536807	-47726.57	-38255.441	-218537.23	-176494	-189.25925	-75.553513	-9.9783897	-9.8126602	9.9783897	9.8126602	0.722	-0.49136001	750.3999	729.58112	245.51512	190.58623	589.32837	540.57526	665.95624	728.00079	260.33844	212.19759	389.70755	515.80316	100.35391	1.5804119	158.49893	148.40921	158.49893	148.40921	3	3	0	0	2.2583735	2.3148773	0	1	0	0	-0.73689997	1.69322	32.897186	0	15.490929	7.7454643	51.706402	0	50.770454	25.385227	0	30.233366	0	0	0	0	0	70.572739	37.736813	0	0	33.326015	3.2481	3.8138299	47.724434	23.862217	0	0	50.770454	25.385227	3.9819686	6.37115	32.897186	0	37.736813	70.572739	15.490929	7.7454643	0	33.326015	1.7454439	2.249748	1.2053995	1.4591824	1.0798464	0.29509166	100.62	37.299999	0.68007702	0.72192812	4.1699252	4.321928	2.5111432	2.2245147	6.2897353	6.3255587	158.49893	148.40921	170.11539	187.42935	126.625	137.125	161.85645	160.46295	0	0	0	0	38.31654	97.059509	29.416998	14.708499	72.01017	27.133842	1.8778496	5.4185605	0.027155692	0.24381192	3.2949085	2.8977411	2.9729669	2.0171468	2.3023713	1.1084774	1.4035535	0.46454155	0.77377725	0.19880664	0.31723797	0.048538003	0.077457294	0.005392788	0.031051176	0	195.5	426.125	103.375	243.125	70.125	188.125	52.375	166.625	39.25	148	26.25	105.625	11.25	55.625	2.125	28.5	0.5	0.5	7.5828753	6.5	7.5	6.5192022	0.70710677	1.118034	0.5	0.5	1.118034	0.70710677	-2.0447967	-2.0585947	-1.8003248	-2.0443769	-1.7949545	-2.033746	-7.8708463	-5.2037349	-7.6972055	-5.1845617	-7.5388541	-5.1748896	1.1712255	1.1645131	291.75	179	370	214.125	284.75	140.375	136.5	46.75	60.75	17.25	24.75	3.875	6.625	0.625	2.25	0	1.0017825	0.095016614	0.49880669	0.023255814	1.4688252	1.2504904	1.375146	1.1990354	1.2909509	1.3696629	1.7982686	1.6648248	2.2258976	1.8764578	2.6284389	1.6103327	3.246686	0.91204768	2.5675299	0.55457705	0.36211377	0.66302377	0.56286919	2.1146455	0.64170009	3.0531223	0.6111635	3.6885462	0.74766243	4.0723929	1.0671606	5.2195187	2.6336448	5.391602	4.2226515	0	1.212149	1.2614437	266.9845	284.19815	323.625	358.5	852.75	662.5	630.75	344	381.75	155.25	167.75	50.625	70.25	17.875	26.125	3.875	6.625	0.625	2.25	0	561	483.5	260.75	129.875	97	14.875	31.25	3.875	9.5	0.625	1.375	0	0	0	147.12999	136.14999	136	117	9	11	40	46
L-Glutamic acid	4-methylbenzoic acid	No	OP	O=C(O)C(N)CCC(=O)O	O=C(O)c1ccc(C)cc1	3.3428826	2.7964301	-51995.66	-40948.895	-223294.67	-179797.78	-199.96776	-75.838829	-10.38411	-9.8258801	10.38411	9.8258801	0.78592998	-0.46404999	19.109137	21.018345	315.99655	320.60037	315.99655	320.60037	0	1	0	1	2	0	4	0	5	2	0	6	19	18	5	2	10	4	10	10	3	7	32.571659	25.058651	1.7142978	1.3921472	5	8	0	0	0	9	8	0	1	0	4	2	0	0	0	3.3270686	2.3101141	-2.5276494	-2.27864	-0.51661867	-0.60994148	0.44800958	0.6534192	2.5791686	2.2438807	-2.7298291	-2.1616442	-0.47954121	-0.51458442	0.39326218	0.71033216	2.536978	2.3764119	-2.302597	-1.9878585	-0.30410931	-0.42967278	0.58211863	0.79046726	2.7989013	2.5476093	11.094863	9.7036562	4	1	0.44444445	0.1	0	6	18	18	2	1	9	10	5	2	4	1	0.44444445	0.1	16	11	0	0	8.1462641	7.5604777	5.2798381	5.6648631	2.9915638	4.809401	3.1462643	5.5604777	4.536581	4.6983771	2.7392721	2.9990981	1.5504768	2.5713673	1.6498299	3.5436769	1	0	1	0	1.1619349	0.99926603	0.86488354	0.72640705	6	6	14.942115	7.6625547	4.6472468	4.0178943	-3.9014797	-11.703471	-2.9531686	-5.8218293	0.00023079	4.68E-14	0	0	1.91E+10	1.30E+10	-3.7073209	-2.8278949	1.91E+10	1.30E+10	-22.375725	-9.5515213	2.1983304	2.993613	14.938221	11.088458	11.049476	6.4728765	0.94831109	5.8816419	-0.81171149	-0.76092237	-0.47793251	-0.42253673	0.089774042	0.10562832	2.1380129	2.061069	-1.3635063	-0.8541218	-0.44385099	-0.30489099	0.054200001	0.17916173	2.0707667	2.1751938	-0.51269746	-0.47876453	-0.23950385	-0.22336918	0.20623049	0.21619597	2.3439405	2.349946	0.38274732	0.014920024	6.3743968	2.2947257	10.205877	4.9204535	2.7650878	2.0932884	-3.9353192	1.5752028	-1.2645046	1.8361248	0.27830032	-1.8569556	0	0	1.9090978	4.2130013	3.4107523	3.881639	-0.99667877	-0.99534994	4.8077769	4.6694822	11.788505	14	1.0621699	1.030057	8.5977154	3.2019267	10	8.1000004	4.7603307	3.4082839	5.5308642	2.2857144	8.1884441	5.5951948	3.8015206	2.2441437	4.3267159	1.4463648	3.112854	1.2556422	5	2	4	1	0	0	-3.36373	1.881	0.64273	-1.8282	0.97624999	2.3255525	-52217.012	-41064.078	-222191.5	-178928.86	-185.01578	-73.524628	-11.05977	-9.7383804	11.05977	9.7383804	0.68911999	-0.59603	3.308836	3.902669	0	0.36866552	0.17459813	0.88493556	0.8294971	0	6	0	1	4	1	0	0	1.5287807	0.89049762	-1.5287807	-0.89049762	0.18089668	0.32704854	0.21668693	0.36776012	25.762857	15.004698	7.4113464	17.061544	17.238026	0	0	0	20.648346	10.324173	29.416998	14.708499	0	0	8.701313	43.257484	0	26.718348	0	0	0	0	0	27.133842	13.566921	22.186199	7.7675405	0.37295863	0.68757242	0.3660678	0.6152603	0.31116956	0.14375429	0.6270414	0.31242761	0.63393217	0.3847397	0.3158718	0.16867331	59.113544	102.04208	58.021355	91.310295	49.320042	21.334461	99.385384	46.367134	100.47758	57.098915	50.065342	25.032671	0.5	0.5	1	1	1.1180958	2.6035209	-47726.57	-38255.641	-218537.23	-175803.05	-189.25925	-75.754318	-9.9783897	-9.8654499	9.9783897	9.8654499	0.722	-0.52181	750.3999	773.37054	245.51512	134.75313	589.32837	640.19769	665.95624	771.79022	260.33844	252.89268	389.70755	518.8974	100.35391	1.5804119	158.49893	148.40921	158.49893	148.40921	3	3	0	0	2.2583735	2.3833344	0	1	0	0	-0.73689997	1.69322	32.897186	0	15.490929	7.7454643	51.706402	0	50.770454	25.385227	0	30.233366	0	0	0	0	0	70.572739	37.736813	0	0	33.326015	3.2481	3.8138299	47.724434	23.862217	0	0	50.770454	25.385227	3.9819686	6.37115	32.897186	0	37.736813	70.572739	15.490929	7.7454643	0	33.326015	1.7454439	2.4158368	1.2053995	1.2841228	1.0798464	0.29508856	100.62	37.299999	0.68007702	0.72192812	4.1699252	4.321928	2.5111432	2.3442218	6.2897353	6.3056221	158.49893	148.40921	170.11539	187.42935	126.625	136.25	161.85645	159.22061	0	0	0	0	38.31654	97.059509	29.416998	14.708499	72.01017	27.133842	1.8778496	5.8408322	0.027155692	0.2500667	3.2949085	2.9188821	2.9729669	2.0845656	2.3023713	1.1145234	1.4035535	0.45748779	0.77377725	0.19994889	0.31723797	0.043704011	0.077457294	0.007484135	0.031051176	0	195.5	432.375	103.375	246.25	70.125	187.75	52.375	165.625	39.25	146.875	26.25	107.5	11.25	59.75	2.125	30.25	0.5	0.5	7.5828753	6.5	7.5	6.5192022	0.70710677	1	0.5	0.5	1.118034	1.118034	-2.0447967	-2.0467517	-1.8003248	-2.0392938	-1.7949545	-2.0254707	-7.8708463	-5.25459	-7.6972055	-5.2545552	-7.5388541	-5.1517811	1.1712255	1.1657606	291.75	186.75	370	220.75	284.75	140.5	136.5	46.625	60.75	16.875	24.75	3.25	6.625	0.875	2.25	0	1.0017825	0.095872171	0.49880669	0.020377358	1.4688252	1.2561911	1.375146	1.2327484	1.2909509	1.5230179	1.7982686	1.818468	2.2258976	2.0462432	2.6284389	1.5046934	3.246686	0.83231711	2.5675299	0.59155208	0.36211377	0.71614516	0.56286919	2.1535623	0.64170009	3.2272201	0.6111635	3.9904416	0.74766243	4.3184867	1.0671606	5.2282104	2.6336448	5.6099572	4.2226515	0	1.212149	1.2577461	266.9845	283.44354	323.625	356.5	852.75	671.125	630.75	351.5	381.75	154.625	167.75	50.375	70.25	18	26.125	3.375	6.625	0.875	2.25	0	561	484.375	260.75	130.75	97	14.125	31.25	3.75	9.5	1.125	1.375	0.125	0	0	147.12999	136.14999	136	120	9	11	40	46
L-Glutamic acid	2-nitrobenzamide	No	OP	O=C(O)C(N)CCC(=O)O	O=[N+]([O-])c1c(C(=O)N)cccc1	3.3428826	6.6256027	-51995.66	-54203.668	-223294.67	-251577.67	-199.96776	-6.9549298	-10.38411	-10.74602	10.38411	10.74602	0.78592998	-1.1318901	19.109137	20.926758	315.99655	322.53464	315.99655	322.53464	0	1	0	1	2	0	4	0	5	1	0	6	19	18	5	1	10	2	10	12	3	7	32.571659	33.142502	1.7142978	1.8412502	5	7	0	0	0	9	6	0	1	2	4	3	0	0	0	3.3270686	2.5854459	-2.5276494	-2.1676178	-0.51661867	-0.58470666	0.44800958	0.64413494	2.5791686	2.2776952	-2.7298291	-2.4576108	-0.47954121	-0.50321871	0.39326218	0.70968896	2.536978	2.3234222	-2.302597	-1.8986244	-0.30410931	-0.43669635	0.58211863	0.78885633	2.7989013	2.5275078	11.094863	8.1132421	4	2	0.44444445	0.16666667	0	6	18	18	2	2	9	12	5	2	4	2	0.44444445	0.16666667	16	10	0	0	8.1462641	9.1378279	5.2798381	6.0587096	2.9915638	3.809401	3.1462643	4.5604777	4.536581	5.6258979	2.7392721	3.1589048	1.5504768	2.0773504	1.6498299	2.9831634	1	0	1	0	1.1619349	1.1898729	0.86488354	0.86057937	6	5	14.942115	14.293278	4.6472468	5.4124789	-3.9014797	-16.835554	-2.9531686	-5.8081474	0.00023079	0.000129204	0	0	1.91E+10	2.29E+09	-3.7073209	-3.4751968	1.91E+10	2.29E+09	-22.375725	-17.98315	2.1983304	3.9738874	14.938221	12.146917	11.049476	10.71493	0.94831109	11.027407	-0.81171149	-0.8160646	-0.47793251	-0.44559866	0.089774042	0.090237387	2.1380129	2.1032467	-1.3635063	-1.3703469	-0.44385099	-0.27061343	0.054200001	0.16303998	2.0707667	2.1583867	-0.51269746	-0.49122706	-0.23950385	-0.20506467	0.20623049	0.22058716	2.3439405	2.3523178	0.38274732	0.044073656	6.3743968	4.7687407	10.205877	7.1835566	2.7650878	2.3787475	-3.9353192	1.1213793	-1.2645046	1.1213793	0.27830032	-1.890115	0	0	1.9090978	5.4585238	3.4107523	4.2686186	-0.99667877	0	4.8077769	14	11.788505	14	1.0621699	1	8.5977154	0	10	10.083333	4.7603307	4.296875	5.5308642	2.4930749	8.1884441	6.4012899	3.8015206	2.5998101	4.3267159	1.4517874	3.112854	1.3868449	5	5	4	2	0	0	-3.36373	0.78200001	0.64273	-2.4272299	0.97624999	6.4592452	-52217.012	-54342.645	-222191.5	-249873.31	-185.01578	3.5044701	-11.05977	-10.57882	11.05977	10.57882	0.68911999	-1.26643	3.308836	4.1123996	1	0.36866552	0.49915338	0.88493556	0.57900065	0	6	0	1	4	2	0	0	1.5287807	1.308681	-1.5287807	-1.308681	0.18089668	0.21652886	0.21668693	0.27942193	25.762857	12.254904	7.4113464	21.089579	17.238026	2.2085397	0	17.238026	20.648346	0	29.416998	19.649082	0	0	8.701313	12.254904	0	24.509808	0	0	0	0	0	27.133842	47.497971	22.186199	6.6511192	0.37295863	0.54823142	0.3660678	0.5565449	0.31116956	0.33148324	0.6270414	0.45176858	0.63393217	0.44345507	0.3158718	0.12028533	59.113544	89.555756	58.021355	90.913803	49.320042	54.14909	99.385384	73.798172	100.47758	72.440132	50.065342	19.649082	0.5	0.40000001	1	0.66666669	1.1180958	6.2563767	-47726.57	-48984.035	-218537.23	-243008.92	-189.25925	-19.508221	-9.9783897	-10.04003	9.9783897	10.04003	0.722	-1.21279	750.3999	851.1109	245.51512	408.85794	589.32837	474.26108	665.95624	819.10278	260.33844	407.45297	389.70755	407.30618	100.35391	36.351753	158.49893	163.35393	158.49893	163.35393	3	3	0	1	2.2583735	2.2633994	0	1	0	0.083333336	-0.73689997	0.69370002	32.897186	32.897186	15.490929	12.344399	51.706402	0	50.770454	50.935009	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	0	2.7567475	3.2481	4.1614299	47.724434	30.947832	0	0	50.770454	50.935009	3.9819686	3.185575	32.897186	35.653934	37.736813	70.572739	15.490929	5.2587838	0	0	1.7454439	1.9847109	1.2053995	1.6159436	1.0798464	0.41666481	100.62	88.910004	0.68007702	0.65002245	4.1699252	4.5849624	2.5111432	2.2819316	6.2897353	6.8899331	158.49893	163.35393	170.11539	193.05133	126.625	139.625	161.85645	166.9099	0	13.566921	0	17.742489	38.31654	76.170105	29.416998	46.880581	72.01017	31.30941	1.8778496	5.0558538	0.027155692	0.123343	3.2949085	2.9921572	2.9729669	2.4681861	2.3023713	1.6658821	1.4035535	0.87965935	0.77377725	0.38592207	0.31723797	0.1280261	0.077457294	0.044424273	0.031051176	0.010351541	195.5	428.5	103.375	229.875	70.125	165.25	52.375	140	39.25	117.25	26.25	91.75	11.25	54	2.125	27.625	0.5	1.8708287	7.5828753	0.5	7.5	1.5	0.70710677	0.70710677	0.5	0.5	1.118034	0.5	-2.0447967	-2.2940843	-1.8003248	-2.2879503	-1.7949545	-2.2837274	-7.8708463	-6.5603542	-7.6972055	-6.4750438	-7.5388541	-6.4028258	1.1712255	1.168588	291.75	160.875	370	221.625	284.75	192.75	136.5	84.375	60.75	29.5	24.75	10.25	6.625	3.75	2.25	0.875	1.0017825	0.22163388	0.49880669	0.08392857	1.4688252	1.5142655	1.375146	1.5502462	1.2909509	1.7583662	1.7982686	2.0697594	2.2258976	2.3855202	2.6284389	2.4948964	3.246686	1.5629469	2.5675299	0.85627556	0.36211377	0.60167998	0.56286919	1.5141116	0.64170009	2.1461599	0.6111635	2.6936998	0.74766243	3.3766644	1.0671606	4.0972476	2.6336448	5.150949	4.2226515	4.9618278	1.212149	1.2784475	266.9845	294.98669	323.625	377.125	852.75	801.875	630.75	509.625	381.75	278	167.75	108.25	70.25	36.625	26.125	11.75	6.625	3.75	2.25	0.875	561	641	260.75	288	97	85.25	31.25	23.875	9.5	7.125	1.375	1.5	0	0	147.12999	166.136	136	188	9	16	40	56
L-Glutamic acid	3-nitrobenzamide	No	OP	O=C(O)C(N)CCC(=O)O	O=[N+]([O-])c1cc(C(=O)N)ccc1	3.3428826	1.6988782	-51995.66	-54207.766	-223294.67	-243884.5	-199.96776	-11.21342	-10.38411	-10.84908	10.38411	10.84908	0.78592998	-1.3331	19.109137	20.926758	315.99655	323.77954	315.99655	323.77954	0	1	0	1	2	0	4	0	5	1	0	6	19	18	5	1	10	2	10	12	3	7	32.571659	33.142502	1.7142978	1.8412502	5	7	0	0	0	9	6	0	1	2	4	3	0	0	0	3.3270686	2.4419808	-2.5276494	-2.173847	-0.51661867	-0.62150639	0.44800958	0.67570043	2.5791686	2.25317	-2.7298291	-2.4579301	-0.47954121	-0.55475259	0.39326218	0.71831417	2.536978	2.3223822	-2.302597	-1.8940754	-0.30410931	-0.46047983	0.58211863	0.82815611	2.7989013	2.5200059	11.094863	8.1132421	4	2	0.44444445	0.16666667	0	6	18	18	2	2	9	12	5	2	4	2	0.44444445	0.16666667	16	10	0	0	8.1462641	9.1378279	5.2798381	6.0587096	2.9915638	3.809401	3.1462643	4.5604777	4.536581	5.6090608	2.7392721	3.1529217	1.5504768	2.0713673	1.6498299	2.9663265	1	0	1	0	1.1619349	1.1782695	0.86488354	0.86057937	6	6	14.942115	24.679375	4.6472468	5.3885832	-3.9014797	-0.70969123	-2.9531686	8.9730453	0.00023079	4.72E-14	0	0	1.91E+10	2.36E+12	-3.7073209	-2.6661816	1.91E+10	2.36E+12	-22.375725	-14.872872	2.1983304	3.9061027	14.938221	7.9298868	11.049476	6.411644	0.94831109	9.6827364	-0.81171149	-0.81673664	-0.47793251	-0.45229775	0.089774042	0.10782415	2.1380129	2.0880406	-1.3635063	-1.3703321	-0.44385099	-0.30003044	0.054200001	0.17246847	2.0707667	2.1528516	-0.51269746	-0.49124217	-0.23950385	-0.21768905	0.20623049	0.22797954	2.3439405	2.3436308	0.38274732	0	6.3743968	4.8324347	10.205877	7.4588933	2.7650878	2.7959349	-3.9353192	1.0204688	-1.2645046	1.0204688	0.27830032	-1.8200525	0	0	1.9090978	5.452817	3.4107523	4.2678523	-0.99667877	0	4.8077769	14	11.788505	14	1.0621699	1	8.5977154	0	10	10.083333	4.7603307	4.296875	5.5308642	2.7777777	8.1884441	6.4012899	3.8015206	2.5998101	4.3267159	1.6175778	3.112854	1.3868449	5	5	4	2	0	0	-3.36373	0.82099998	0.64273	-2.4272299	0.97624999	4.3118911	-52217.012	-54342.438	-222191.5	-242604.73	-185.01578	3.4693201	-11.05977	-10.63514	11.05977	10.63514	0.68911999	-1.46163	3.308836	4.1086617	1	0.36866552	0.24669982	0.88493556	0.75330019	0	6	0	1	4	2	0	0	1.5287807	1.2539902	-1.5287807	-1.2539902	0.18089668	0.21679081	0.21668693	0.2917538	25.762857	26.718348	7.4113464	21.089579	17.238026	0	0	17.238026	20.648346	12.949531	29.416998	6.6995511	0	0	8.701313	12.254904	0	12.254904	0	0	0	0	0	27.133842	47.497971	22.186199	6.6511192	0.37295863	0.54823142	0.3660678	0.48152435	0.31116956	0.33148324	0.6270414	0.45176858	0.63393217	0.51847565	0.3158718	0.12028533	59.113544	89.555756	58.021355	78.658897	49.320042	54.14909	99.385384	73.798172	100.47758	84.69503	50.065342	19.649082	0.5	0.5	1	1	1.1180958	1.7068863	-47726.57	-48986.438	-218537.23	-236079.95	-189.25925	-22.33033	-9.9783897	-10.13313	9.9783897	10.13313	0.722	-1.4018	750.3999	1092.3618	245.51512	269.48547	589.32837	822.8764	665.95624	1092.3618	260.33844	646.61633	389.70755	445.74557	100.35391	0	158.49893	163.35393	158.49893	163.35393	3	3	0	1	2.2583735	2.5641971	0	1	0	0.83333331	-0.73689997	0.69370002	32.897186	32.897186	15.490929	12.344399	51.706402	0	50.770454	50.935009	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	0	2.7567475	3.2481	4.1614299	47.724434	30.947832	0	0	50.770454	50.935009	3.9819686	3.185575	32.897186	35.653934	37.736813	70.572739	15.490929	5.2587838	0	0	1.7454439	2.1412246	1.2053995	1.5986793	1.0798464	0	100.62	88.910004	0.68007702	0.65002245	4.1699252	4.5849624	2.5111432	2.4735358	6.2897353	6.8644905	158.49893	163.35393	170.11539	193.05133	126.625	141	161.85645	166.01479	0	13.566921	0	17.742489	38.31654	76.170105	29.416998	46.880581	72.01017	31.30941	1.8778496	3.694813	0.027155692	0.1511718	3.2949085	3.0448763	2.9729669	2.6669593	2.3023713	1.9885854	1.4035535	0.75326246	0.77377725	0.33807263	0.31723797	0.13816914	0.077457294	0.053839933	0.031051176	0.010915558	195.5	475.625	103.375	274.75	70.125	193.25	52.375	153	39.25	122.875	26.25	99.375	11.25	74.375	2.125	50.125	0.5	0.5	7.5828753	0.5	7.5	0.70710677	0.70710677	0.5	0.5	0.70710677	1.118034	0.5	-2.0447967	-2.3575728	-1.8003248	-2.3566287	-1.7949545	-2.3411868	-7.8708463	-6.4468808	-7.6972055	-6.4282165	-7.5388541	-6.37819	1.1712255	1.1805631	291.75	194.25	370	262.125	284.75	204.875	136.5	71.375	60.75	27.5	24.75	10.875	6.625	4.125	2.25	0.875	1.0017825	0.17464425	0.49880669	0.080065362	1.4688252	0.57567871	1.375146	0.5267629	1.2909509	0.5408482	1.7982686	0.61664093	2.2258976	0.73467475	2.6284389	0.62274456	3.246686	0.22062442	2.5675299	0.32326806	0.36211377	0.50560689	0.56286919	0.78861183	0.64170009	1.1112779	0.6111635	2.2359369	0.74766243	3.1721296	1.0671606	4.4620953	2.6336448	4.9775376	4.2226515	5.9688025	1.212149	1.2664576	266.9845	298.47034	323.625	378	852.75	851.875	630.75	552.25	381.75	288	167.75	93.125	70.25	33.75	26.125	12.25	6.625	4.125	2.25	0.875	561	657.625	260.75	290.125	97	83.125	31.25	21.75	9.5	6.25	1.375	1.375	0	0	147.12999	166.136	136	197	9	15	40	56
L-Glutamic acid	4-nitrobenzamide	No	OP	O=C(O)C(N)CCC(=O)O	O=[N+]([O-])c1ccc(C(=O)N)cc1	3.3428826	4.8000274	-51995.66	-54207.488	-223294.67	-241813.5	-199.96776	-10.93392	-10.38411	-10.79514	10.38411	10.79514	0.78592998	-1.4876699	19.109137	20.926758	315.99655	324.35437	315.99655	324.35437	0	1	0	1	2	0	4	0	5	1	0	6	19	18	5	1	10	2	10	12	3	7	32.571659	33.142502	1.7142978	1.8412502	5	7	0	0	0	9	6	0	1	2	4	3	0	0	0	3.3270686	2.3313606	-2.5276494	-2.1757815	-0.51661867	-0.64740723	0.44800958	0.69959992	2.5791686	2.2460606	-2.7298291	-2.4579799	-0.47954121	-0.56862271	0.39326218	0.73025155	2.536978	2.3220718	-2.302597	-1.8926876	-0.30410931	-0.48018011	0.58211863	0.85949534	2.7989013	2.5178497	11.094863	8.1132421	4	2	0.44444445	0.16666667	0	6	18	18	2	2	9	12	5	2	4	2	0.44444445	0.16666667	16	10	0	0	8.1462641	9.1378279	5.2798381	6.0587096	2.9915638	3.809401	3.1462643	4.5604777	4.536581	5.6090608	2.7392721	3.1529217	1.5504768	2.0713673	1.6498299	2.9663265	1	0	1	0	1.1619349	1.1761841	0.86488354	0.86057937	6	7	14.942115	30.504381	4.6472468	5.3559251	-3.9014797	5.5444455	-2.9531686	15.26415	0.00023079	9.53E-15	0	0	1.91E+10	7.41E+09	-3.7073209	-2.7887733	1.91E+10	7.41E+09	-22.375725	-15.445604	2.1983304	3.9600785	14.938221	7.9010439	11.049476	5.9242277	0.94831109	9.7197046	-0.81171149	-0.81670791	-0.47793251	-0.4464919	0.089774042	0.11016829	2.1380129	2.0816998	-1.3635063	-1.37033	-0.44385099	-0.30069253	0.054200001	0.17799145	2.0707667	2.1499765	-0.51269746	-0.49113113	-0.23950385	-0.22696163	0.20623049	0.23406	2.3439405	2.3393211	0.38274732	0	6.3743968	4.8434176	10.205877	7.5103564	2.7650878	2.8808727	-3.9353192	1.0043944	-1.2645046	1.0043944	0.27830032	-1.8078282	0	0	1.9090978	5.4564285	3.4107523	4.2683372	-0.99667877	0	4.8077769	14	11.788505	14	1.0621699	1	8.5977154	0	10	10.083333	4.7603307	4.296875	5.5308642	2.7777777	8.1884441	6.4012899	3.8015206	2.5998101	4.3267159	1.6175778	3.112854	1.3868449	5	5	4	2	0	0	-3.36373	0.78399998	0.64273	-2.4272299	0.97624999	4.4349551	-52217.012	-54344.547	-222191.5	-240511.95	-185.01578	1.3591599	-11.05977	-10.57996	11.05977	10.57996	0.68911999	-1.35111	3.308836	4.1086617	1	0.36866552	0.13974147	0.88493556	0.86025852	0	6	0	1	4	2	0	0	1.5287807	1.2364148	-1.5287807	-1.2364148	0.18089668	0.21931531	0.21668693	0.29590288	25.762857	26.718348	7.4113464	21.089579	17.238026	0	0	17.238026	20.648346	12.949531	29.416998	6.6995511	0	0	8.701313	24.509808	0	0	0	0	0	0	0	27.133842	47.497971	22.186199	6.6511192	0.37295863	0.54823142	0.3660678	0.48152435	0.31116956	0.33148324	0.6270414	0.45176858	0.63393217	0.51847565	0.3158718	0.12028533	59.113544	89.555756	58.021355	78.658897	49.320042	54.14909	99.385384	73.798172	100.47758	84.69503	50.065342	19.649082	0.5	0.42857143	1	0.75	1.1180958	4.4665523	-47726.57	-48985.449	-218537.23	-233897.09	-189.25925	-21.339161	-9.9783897	-10.20824	9.9783897	10.20824	0.722	-1.60325	750.3999	1222.7729	245.51512	170.87209	589.32837	1051.9009	665.95624	1222.7729	260.33844	352.40723	389.70755	870.36572	100.35391	0	158.49893	163.35393	158.49893	163.35393	3	4	0	1	2.2583735	2.7129455	0	1	0	0.083333336	-0.73689997	0.69370002	32.897186	32.897186	15.490929	12.344399	51.706402	0	50.770454	50.935009	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	0	2.7567475	3.2481	4.1614299	47.724434	30.947832	0	0	50.770454	50.935009	3.9819686	3.185575	32.897186	35.653934	37.736813	70.572739	15.490929	5.2587838	0	0	1.7454439	2.401618	1.2053995	1.3493451	1.0798464	0	100.62	88.910004	0.68007702	0.65002245	4.1699252	4.5849624	2.5111432	2.6133058	6.2897353	6.8320513	158.49893	163.35393	170.11539	193.05133	126.625	141.25	161.85645	164.69667	0	13.566921	0	17.742489	38.31654	76.170105	29.416998	46.880581	72.01017	31.30941	1.8778496	3.5784836	0.027155692	0.16889441	3.2949085	3.1004405	2.9729669	2.827431	2.3023713	2.2697856	1.4035535	0.70395321	0.77377725	0.27885354	0.31723797	0.09179344	0.077457294	0.040896963	0.031051176	0.007388825	195.5	465.875	103.375	272.5	70.125	188.875	52.375	143.25	39.25	110.375	26.25	86.625	11.25	71.375	2.125	52.5	0.5	0.5	7.5828753	0.5	7.5	1	0.70710677	0.5	0.5	0.5	1.118034	0.70710677	-2.0447967	-2.3218033	-1.8003248	-2.3133585	-1.7949545	-2.3071356	-7.8708463	-6.5177035	-7.6972055	-6.3663292	-7.5388541	-6.2670679	1.1712255	1.180208	291.75	196.25	370	284.5	284.75	231.75	136.5	61.625	60.75	22.25	24.75	7	6.625	2.875	2.25	0.75	1.0017825	0.1482462	0.49880669	0.05322862	1.4688252	0.46934873	1.375146	0.40426195	1.2909509	0.34260961	1.7982686	0.26820734	2.2258976	0.24410039	2.6284389	0.33411768	3.246686	0.30066925	2.5675299	0.34473112	0.36211377	0.38709337	0.56286919	0.38656434	0.64170009	0.47702849	0.6111635	1.8248966	0.74766243	3.3124638	1.0671606	5.7887697	2.6336448	6.4371548	4.2226515	6.2822728	1.212149	1.2640395	266.9845	297.06348	323.625	375.5	852.75	879	630.75	598.375	381.75	310.875	167.75	80.875	70.25	28	26.125	7.625	6.625	2.875	2.25	0.75	561	682.75	260.75	313.875	97	79.125	31.25	19.25	9.5	5.75	1.375	0.625	0	0	147.12999	166.136	136	206	9	15	40	56
L-Glutamic acid	2-hydroxybenzamide	No	OP	O=C(O)C(N)CCC(=O)O	O=C(N)c1c(O)cccc1	3.3428826	3.8896804	-51995.66	-42444.27	-223294.67	-186099.22	-199.96776	-62.451	-10.38411	-9.2981997	10.38411	9.2981997	0.78592998	-0.26249	19.109137	19.691551	315.99655	304.73099	315.99655	304.73099	0	1	0	1	2	0	4	0	5	2	0	6	19	17	5	2	10	4	10	10	3	6	32.571659	28.183899	1.7142978	1.6578765	5	7	0	0	0	9	7	0	1	1	4	2	0	0	0	3.3270686	2.4522195	-2.5276494	-2.2027767	-0.51661867	-0.65055907	0.44800958	0.69603491	2.5791686	2.2059813	-2.7298291	-2.4557157	-0.47954121	-0.58408511	0.39326218	0.73457515	2.536978	2.3302615	-2.302597	-1.8849934	-0.30410931	-0.47917178	0.58211863	0.85186768	2.7989013	2.5167747	11.094863	7.950449	4	1	0.44444445	0.1	0	6	18	17	2	1	9	10	5	2	4	1	0.44444445	0.1	16	10	0	0	8.1462641	7.5604777	5.2798381	5.2422132	2.9915638	3.809401	3.1462643	4.5604777	4.536581	4.7152143	2.7392721	2.7937562	1.5504768	2.0773504	1.6498299	2.9831634	1	0	1	0	1.1619349	1.0745387	0.86488354	0.77186263	6	5	14.942115	2.1701744	4.6472468	3.8158994	-3.9014797	-18.695351	-2.9531686	-14.114732	0.00023079	-9.68E-08	0	0	1.91E+10	6.13E+11	-3.7073209	-1.8096623	1.91E+10	6.13E+11	-22.375725	-14.03807	2.1983304	4.2734489	14.938221	10.281421	11.049476	8.1955576	0.94831109	4.5806184	-0.81171149	-0.81692779	-0.47793251	-0.45078516	0.089774042	0.11772886	2.1380129	2.0157318	-1.3635063	-1.3703424	-0.44385099	-0.31586617	0.054200001	0.16726157	2.0707667	2.1292465	-0.51269746	-0.43142635	-0.23950385	-0.22720179	0.20623049	0.24721609	2.3439405	2.3062906	0.38274732	0.033031844	6.3743968	2.7533557	10.205877	8.1365528	2.7650878	1.5079808	-3.9353192	0.55775636	-1.2645046	0.54074097	0.27830032	-1.0849361	0	0	1.9090978	4.4700727	3.4107523	3.7937014	-0.99667877	-0.17911328	4.8077769	7.6611552	11.788505	14	1.0621699	1.6000682	8.5977154	0.11766513	10	8.1000004	4.7603307	3.4082839	5.5308642	1.9911112	8.1884441	5.2554688	3.8015206	2.0894046	4.3267159	1.1643749	3.112854	1.09808	5	3	4	3	0	0	-3.36373	0.53899997	0.64273	-1.27505	0.97624999	3.0096235	-52217.012	-42560.477	-222191.5	-185013.75	-185.01578	-61.48032	-11.05977	-9.22682	11.05977	9.22682	0.68911999	-0.25106999	3.308836	3.7460229	0	0.36866552	0.34968573	0.88493556	0.70147949	0	6	0	1	4	1	0	0	1.5287807	1.1908956	-1.5287807	-1.1908956	0.18089668	0.21159612	0.21668693	0.3071546	25.762857	0	7.4113464	27.728603	17.238026	0	0	17.238026	20.648346	10.324173	29.416998	12.949531	0	0	8.701313	24.509808	0	24.509808	0	0	0	0	0	27.133842	13.566921	22.186199	14.418659	0.37295863	0.64708531	0.3660678	0.53017259	0.31116956	0.19267774	0.6270414	0.35291472	0.63393217	0.46982741	0.3158718	0.16023697	59.113544	93.986244	58.021355	77.005196	49.320042	27.98558	99.385384	51.259285	100.47758	68.240334	50.065342	23.273705	0.5	0.40000001	1	0.66666669	1.1180958	3.7320609	-47726.57	-38898.391	-218537.23	-181160.22	-189.25925	-60.322788	-9.9783897	-9.3098297	9.9783897	9.3098297	0.722	-0.30709001	750.3999	631.0509	245.51512	215.16501	589.32837	431.62714	665.95624	615.30969	260.33844	245.57936	389.70755	367.08542	100.35391	18.386112	158.49893	145.24553	158.49893	145.24553	3	3	0	0	2.2583735	2.1451285	0	1	0	0.80000001	-0.73689997	0.49110001	32.897186	58.282413	15.490929	5.2587838	51.706402	0	50.770454	0	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	0	5.2434282	3.2481	3.6624701	47.724434	23.862217	0	25.385227	50.770454	0	3.9819686	8.4290028	32.897186	32.897186	37.736813	70.572739	15.490929	5.2587838	0	0	1.7454439	2.0326231	1.2053995	1.4519049	1.0798464	0.36942244	100.62	63.32	0.68007702	0.72192812	4.1699252	4.321928	2.5111432	2.1508632	6.2897353	6.3392239	158.49893	145.24553	170.11539	177.67151	126.625	127.625	161.85645	151.4581	0	13.566921	0	17.742489	38.31654	73.901039	29.416998	12.949531	72.01017	44.876331	1.8778496	4.5806756	0.027155692	0.12456848	3.2949085	3.0559583	2.9729669	2.4315512	2.3023713	1.4358132	1.4035535	0.78242755	0.77377725	0.39143828	0.31723797	0.14135075	0.077457294	0.045144577	0.031051176	0.010051499	195.5	376.75	103.375	211.125	70.125	154	52.375	135.75	39.25	117.625	26.25	95.25	11.25	53.125	2.125	23.5	0.5	0.5	7.5828753	0.5	7.5	0.70710677	0.70710677	0.5	0.5	0.70710677	1.118034	0.5	-2.0447967	-2.2211437	-1.8003248	-2.2143619	-1.7949545	-2.207124	-7.8708463	-6.5745268	-7.6972055	-6.5252652	-7.5388541	-6.4645014	1.1712255	1.1542665	291.75	170.375	370	202	284.75	137.5	136.5	64.75	60.75	27.875	24.75	9.75	6.625	3.375	2.25	0.875	1.0017825	0.22808442	0.49880669	0.080110498	1.4688252	1.462903	1.375146	1.3723232	1.2909509	1.568203	1.7982686	1.8491687	2.2258976	2.0280559	2.6284389	1.9423763	3.246686	1.0128306	2.5675299	0.58150959	0.36211377	0.67278636	0.56286919	1.6649978	0.64170009	2.3938844	0.6111635	2.7805481	0.74766243	3.0448198	1.0671606	3.8510437	2.6336448	5.2324581	4.2226515	5.078651	1.212149	1.2449766	266.9845	269.58337	323.625	335.625	852.75	728.75	630.75	437.5	381.75	221.375	167.75	91	70.25	35.125	26.125	10.875	6.625	3.375	2.25	0.875	561	558.375	260.75	235.5	97	83.875	31.25	26.25	9.5	7.25	1.375	1.125	0	0	147.12999	137.138	136	114	9	12	40	46
L-Glutamic acid	4-hydroxybenzamide	No	OP	O=C(O)C(N)CCC(=O)O	O=C(N)c1ccc(O)cc1	3.3428826	2.4667902	-51995.66	-42442.207	-223294.67	-181896.86	-199.96776	-60.39048	-10.38411	-9.4400101	10.38411	9.4400101	0.78592998	-0.2448	19.109137	19.691551	315.99655	304.56046	315.99655	304.56046	0	1	0	1	2	0	4	0	5	2	0	6	19	17	5	2	10	4	10	10	3	6	32.571659	28.183899	1.7142978	1.6578765	5	7	0	0	0	9	7	0	1	1	4	2	0	0	0	3.3270686	2.3101141	-2.5276494	-2.201519	-0.51661867	-0.66262192	0.44800958	0.69965345	2.5791686	2.1946325	-2.7298291	-2.4577262	-0.47954121	-0.59936774	0.39326218	0.76334256	2.536978	2.3288004	-2.302597	-1.8815364	-0.30410931	-0.48963791	0.58211863	0.8535735	2.7989013	2.5106704	11.094863	7.950449	4	1	0.44444445	0.1	0	6	18	17	2	1	9	10	5	2	4	1	0.44444445	0.1	16	10	0	0	8.1462641	7.5604777	5.2798381	5.2422132	2.9915638	3.809401	3.1462643	4.5604777	4.536581	4.6983771	2.7392721	2.7877734	1.5504768	2.0713673	1.6498299	2.9663265	1	0	1	0	1.1619349	1.0651495	0.86488354	0.77186263	6	6	14.942115	1.1548611	4.6472468	3.8026736	-3.9014797	-19.90638	-2.9531686	-14.8869	0.00023079	-9.10E-15	0	0	1.91E+10	4.59E+09	-3.7073209	-1.9877877	1.91E+10	4.59E+09	-22.375725	-16.98628	2.1983304	4.3589072	14.938221	6.0690908	11.049476	7.8801799	0.94831109	5.0194798	-0.81171149	-0.81690359	-0.47793251	-0.46728563	0.089774042	0.1303679	2.1380129	2.0074322	-1.3635063	-1.3703295	-0.44385099	-0.33330122	0.054200001	0.16353467	2.0707667	2.1231315	-0.51269746	-0.4320704	-0.23950385	-0.23780872	0.20623049	0.26457673	2.3439405	2.3000646	0.38274732	0	6.3743968	2.8099585	10.205877	8.1847572	2.7650878	1.7553785	-3.9353192	0.51300567	-1.2645046	0.50539142	0.27830032	-1.0513862	0	0	1.9090978	4.4669895	3.4107523	3.7932873	-0.99667877	-0.074717127	4.8077769	8.0928545	11.788505	14	1.0621699	1.3043088	8.5977154	0.046295639	10	8.1000004	4.7603307	3.4082839	5.5308642	2.2857144	8.1884441	5.2554688	3.8015206	2.0894046	4.3267159	1.336655	3.112854	1.09808	5	3	4	3	0	0	-3.36373	0.54100001	0.64273	-1.27505	0.97624999	2.6091383	-52217.012	-42557.301	-222191.5	-181207.13	-185.01578	-58.82032	-11.05977	-9.2710896	11.05977	9.2710896	0.68911999	-0.41249999	3.308836	3.7422845	0	0.36866552	0.17250219	0.88493556	0.82749778	0	6	0	1	4	1	0	0	1.5287807	1.1499745	-1.5287807	-1.1499745	0.18089668	0.21696487	0.21668693	0.31814507	25.762857	2.2085397	7.4113464	25.520063	17.238026	0	0	17.238026	20.648346	23.273705	29.416998	0	0	0	8.701313	49.019615	0	0	0	0	0	0	0	27.133842	13.566921	22.186199	14.418659	0.37295863	0.64708531	0.3660678	0.53017259	0.31116956	0.19267774	0.6270414	0.35291472	0.63393217	0.46982741	0.3158718	0.16023697	59.113544	93.986244	58.021355	77.005196	49.320042	27.98558	99.385384	51.259285	100.47758	68.240334	50.065342	23.273705	0.5	0.5	1	1	1.1180958	2.6525288	-47726.57	-38897.949	-218537.23	-176888.45	-189.25925	-59.891529	-9.9783897	-9.4503202	9.9783897	9.4503202	0.722	-0.33405	750.3999	771.78412	245.51512	133.13446	589.32837	638.64972	665.95624	771.78412	260.33844	232.62904	389.70755	539.15509	100.35391	0	158.49893	145.24553	158.49893	145.24553	3	3	0	0	2.2583735	2.3722968	0	1	0	0.80000001	-0.73689997	0.49110001	32.897186	58.282413	15.490929	5.2587838	51.706402	0	50.770454	0	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	0	5.2434282	3.2481	3.6624701	47.724434	23.862217	0	25.385227	50.770454	0	3.9819686	8.4290028	32.897186	32.897186	37.736813	70.572739	15.490929	5.2587838	0	0	1.7454439	2.2811782	1.2053995	1.3244445	1.0798464	0	100.62	63.32	0.68007702	0.72192812	4.1699252	4.321928	2.5111432	2.3442218	6.2897353	6.3056221	158.49893	145.24553	170.11539	177.67151	126.625	128.75	161.85645	151.72018	0	13.566921	0	17.742489	38.31654	73.901039	29.416998	12.949531	72.01017	44.876331	1.8778496	3.1693769	0.027155692	0.14660178	3.2949085	3.1302712	2.9729669	2.7731299	2.3023713	1.6676271	1.4035535	0.70472854	0.77377725	0.31393161	0.31723797	0.10489894	0.077457294	0.042204056	0.031051176	0.005407197	195.5	385.875	103.375	224.75	70.125	160.625	52.375	130.75	39.25	107.25	26.25	88.375	11.25	63.875	2.125	36.25	0.5	2.0615528	7.5828753	2.236068	7.5	0.5	0.70710677	0.5	0.5	0.5	1.118034	0.70710677	-2.0447967	-2.0701549	-1.8003248	-2.0639992	-1.7949545	-2.0584099	-7.8708463	-6.2391572	-7.6972055	-6.1932583	-7.5388541	-6.0607018	1.1712255	1.1636132	291.75	182.5	370	226.5	284.75	145.75	136.5	52	60.75	23.625	24.75	8.5	6.625	3.375	2.25	0.625	1.0017825	0.18832685	0.49880669	0.070745699	1.4688252	0.4272157	1.375146	0.44155416	1.2909509	0.49758145	1.7982686	0.53041881	2.2258976	0.52117985	2.6284389	0.46271065	3.246686	0.278988	2.5675299	0.59329468	0.36211377	0.40512177	0.56286919	0.67505395	0.64170009	1.2627724	0.6111635	1.8525373	0.74766243	2.6920204	1.0671606	4.7330136	2.6336448	5.6137309	4.2226515	5.6866541	1.212149	1.2339022	266.9845	271.29379	323.625	334.75	852.75	765.875	630.75	486.625	381.75	226.375	167.75	75	70.25	30.25	26.125	9.25	6.625	3.375	2.25	0.625	561	583.375	260.75	260.125	97	80.625	31.25	23	9.5	6.625	1.375	0.75	0	0	147.12999	137.138	136	120	9	11	40	46
L-Glutamic acid	3-fluorobenzamide	No	OP	O=C(O)C(N)CCC(=O)O	Fc1cc(C(=O)N)ccc1	3.3428826	4.4164662	-51995.66	-45919.102	-223294.67	-185219.08	-199.96776	-60.394169	-10.38411	-9.8544302	10.38411	9.8544302	0.78592998	-0.41973001	19.109137	18.779758	315.99655	302.57086	315.99655	302.57086	0	1	0	1	2	0	4	0	5	1	0	6	19	16	5	1	10	2	10	10	3	7	32.571659	28.838741	1.7142978	1.8024213	5	7	0	0	1	9	6	0	1	1	4	1	0	0	0	3.3270686	2.3725212	-2.5276494	-2.1795719	-0.51661867	-0.68838459	0.44800958	0.68023324	2.5791686	2.1964631	-2.7298291	-2.4584787	-0.47954121	-0.51509184	0.39326218	0.77546245	2.536978	2.2551029	-2.302597	-1.8710064	-0.30410931	-0.49955964	0.58211863	0.85429859	2.7989013	2.4999037	11.094863	8.0602417	4	1	0.44444445	0.1	0	6	18	16	2	1	9	10	5	2	4	1	0.44444445	0.1	16	9	0	0	8.1462641	7.5604777	5.2798381	5.1729641	2.9915638	3.809401	3.1462643	4.5604777	4.536581	4.6983771	2.7392721	2.7531488	1.5504768	2.0713673	1.6498299	2.9663265	1	0	1	0	1.1619349	1.1108104	0.86488354	0.80752075	6	5	14.942115	1.4656918	4.6472468	3.8225718	-3.9014797	-17.946651	-2.9531686	-13.723841	0.00023079	0.000605328	0	0	1.91E+10	1.47E+10	-3.7073209	-1.1501082	1.91E+10	1.47E+10	-22.375725	-11.24796	2.1983304	3.8103621	14.938221	4.6808038	11.049476	7.5559936	0.94831109	4.2228112	-0.81171149	-0.81678796	-0.47793251	-0.44621044	0.089774042	0.073166974	2.1380129	1.9877093	-1.3635063	-1.3703325	-0.44385099	-0.25552505	0.054200001	0.21281806	2.0707667	2.0563865	-0.51269746	-0.42886415	-0.23950385	-0.21586189	0.20623049	0.19327648	2.3439405	2.2691174	0.38274732	0.013010414	6.3743968	2.3481956	10.205877	6.7825165	2.7650878	2.1605244	-3.9353192	1.0793904	-1.2645046	1.0793904	0.27830032	-1.4772167	0	0	1.9090978	4.4066896	3.4107523	3.6452587	-0.99667877	0	4.8077769	14	11.788505	14	1.0621699	1	8.5977154	0	10	8.1000004	4.7603307	3.4082839	5.5308642	2.2857144	8.1884441	5.1411953	3.8015206	2.0375628	4.3267159	1.3000227	3.112854	1.0475509	5	2	4	2	0	0	-3.36373	1.039	0.64273	-1.93198	0.97624999	3.6127582	-52217.012	-45854.246	-222191.5	-184585.7	-185.01578	-60.72636	-11.05977	-9.78195	11.05977	9.78195	0.68911999	-0.53845	3.308836	3.6606224	0	0.36866552	0.25841072	0.88493556	0.75827903	0	6	0	1	4	1	0	0	1.5287807	0.98730266	-1.5287807	-0.98730266	0.18089668	0.25279963	0.21668693	0.37056294	25.762857	2.2085397	7.4113464	17.061544	17.238026	9.0208454	0	17.238026	20.648346	12.949531	29.416998	0	0	0	8.701313	36.764713	0	12.254904	0	0	0	0	11.908636	27.133842	13.566921	22.186199	6.6511192	0.37295863	0.67716181	0.3660678	0.58117402	0.31116956	0.23009294	0.6270414	0.32283816	0.63393217	0.41882598	0.3158718	0.092745222	59.113544	94.548569	58.021355	81.146294	49.320042	32.126675	99.385384	45.076206	100.47758	58.478485	50.065342	12.949531	0.5	0.40000001	1	0.66666669	1.1180958	4.1265817	-47726.57	-41918.426	-218537.23	-178435.5	-189.25925	-57.612	-9.9783897	-9.90271	9.9783897	9.90271	0.722	-0.47849	750.3999	742.46002	245.51512	190.27182	589.32837	558.33264	665.95624	736.31555	260.33844	334.21799	389.70755	397.04257	100.35391	11.199457	158.49893	139.62477	158.49893	139.62477	3	3	0	0	2.2583735	2.3100836	0	1	0	0.1	-0.73689997	0.92460001	32.897186	32.897186	15.490929	5.2587838	51.706402	9.1210184	50.770454	0	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	0	14.960114	3.2481	3.4917901	47.724434	23.862217	0	14.960114	50.770454	9.1210184	3.9819686	3.185575	32.897186	32.897186	37.736813	70.572739	15.490929	5.2587838	0	0	1.7454439	2.0998321	1.2053995	1.3622534	1.0798464	0.23951356	100.62	43.09	0.68007702	0.72192812	4.1699252	4.321928	2.5111432	2.2245147	6.2897353	6.3255587	158.49893	139.62477	170.11539	172.29155	126.625	125.25	161.85645	149.68489	0	13.566921	0	17.742489	38.31654	86.372002	29.416998	12.949531	72.01017	31.30941	1.8778496	4.9249148	0.027155692	0.14684255	3.2949085	3.0816863	2.9729669	2.5808988	2.3023713	1.7375124	1.4035535	0.71154869	0.77377725	0.27687454	0.31723797	0.11850154	0.077457294	0.04018487	0.031051176	0.00894129	195.5	349.125	103.375	195.875	70.125	139.125	52.375	116.375	39.25	95.625	26.25	76.125	11.25	45.625	2.125	25.625	0.5	0.5	7.5828753	0.5	7.5	0.70710677	0.70710677	0.5	0.5	0.70710677	1.118034	0.5	-2.0447967	-2.1330264	-1.8003248	-2.1328228	-1.7949545	-2.1126509	-7.8708463	-6.7033072	-7.6972055	-6.5436726	-7.5388541	-6.3851299	1.1712255	1.1535875	291.75	182.5	370	240.875	284.75	171.875	136.5	54	60.75	19.375	24.75	8.5	6.625	3.125	2.25	0.75	1.0017825	0.1868823	0.49880669	0.081632651	1.4688252	1.1817287	1.375146	1.1879597	1.2909509	1.3527604	1.7982686	1.6029252	2.2258976	1.7755625	2.6284389	1.6766498	3.246686	1.1896778	2.5675299	1.0805539	0.36211377	0.77492368	0.56286919	1.2737231	0.64170009	1.7210966	0.6111635	2.9694695	0.74766243	4.2259054	1.0671606	4.9202313	2.6336448	5.6075969	4.2226515	5.4369473	1.212149	1.2415198	266.9845	267.61554	323.625	332.25	852.75	726.875	630.75	466	381.75	238.875	167.75	75.375	70.25	26	26.125	9.5	6.625	3.125	2.25	0.75	561	544.375	260.75	225.125	97	67	31.25	21.375	9.5	6.625	1.375	1	0	0	147.12999	139.129	136	117	9	11	40	46
L-Glutamic acid	4-fluorobenzamide	No	OP	O=C(O)C(N)CCC(=O)O	Fc1ccc(C(=O)N)cc1	3.3428826	3.203939	-51995.66	-45919.805	-223294.67	-184524.64	-199.96776	-61.094421	-10.38411	-9.86199	10.38411	9.86199	0.78592998	-0.46634001	19.109137	18.779758	315.99655	303.58441	315.99655	303.58441	0	1	0	1	2	0	4	0	5	1	0	6	19	16	5	1	10	2	10	10	3	7	32.571659	28.838741	1.7142978	1.8024213	5	7	0	0	1	9	6	0	1	1	4	1	0	0	0	3.3270686	2.3101141	-2.5276494	-2.1809549	-0.51661867	-0.64028955	0.44800958	0.70537823	2.5791686	2.1939373	-2.7298291	-2.4582746	-0.47954121	-0.53807992	0.39326218	0.80591482	2.536978	2.2552028	-2.302597	-1.870954	-0.30410931	-0.49986199	0.58211863	0.85431087	2.7989013	2.4999866	11.094863	8.0602417	4	1	0.44444445	0.1	0	6	18	16	2	1	9	10	5	2	4	1	0.44444445	0.1	16	9	0	0	8.1462641	7.5604777	5.2798381	5.1729641	2.9915638	3.809401	3.1462643	4.5604777	4.536581	4.6983771	2.7392721	2.7531488	1.5504768	2.0713673	1.6498299	2.9663265	1	0	1	0	1.1619349	1.118625	0.86488354	0.80752075	6	6	14.942115	7.1345716	4.6472468	3.7964928	-3.9014797	-12.210882	-2.9531686	-7.9921207	0.00023079	0.000320187	0	0	1.91E+10	1.98E+09	-3.7073209	-1.1568439	1.91E+10	1.98E+09	-22.375725	-11.132439	2.1983304	3.8902905	14.938221	4.6158848	11.049476	7.439589	0.94831109	4.2187614	-0.81171149	-0.81678236	-0.47793251	-0.42274049	0.089774042	0.083852582	2.1380129	1.9866716	-1.3635063	-1.370327	-0.44385099	-0.26386139	0.054200001	0.19742072	2.0707667	2.0564928	-0.51269746	-0.42888248	-0.23950385	-0.21605732	0.20623049	0.19305076	2.3439405	2.2691667	0.38274732	0.012737607	6.3743968	2.3620028	10.205877	6.818965	2.7650878	2.2499313	-3.9353192	1.068455	-1.2645046	1.068455	0.27830032	-1.4678738	0	0	1.9090978	4.4143071	3.4107523	3.6462815	-0.99667877	0	4.8077769	14	11.788505	14	1.0621699	1	8.5977154	0	10	8.1000004	4.7603307	3.4082839	5.5308642	2.2857144	8.1884441	5.1411953	3.8015206	2.0375628	4.3267159	1.3000227	3.112854	1.0475509	5	2	4	2	0	0	-3.36373	1.002	0.64273	-1.93198	0.97624999	2.9925811	-52217.012	-45854.699	-222191.5	-183894.05	-185.01578	-61.112549	-11.05977	-9.8385401	11.05977	9.8385401	0.68911999	-0.58873999	3.308836	3.6606224	0	0.36866552	0.16856758	0.88493556	0.84480917	0	6	0	1	4	1	0	0	1.5287807	0.98409289	-1.5287807	-0.98409289	0.18089668	0.25353727	0.21668693	0.37177253	25.762857	2.2085397	7.4113464	17.061544	17.238026	9.0208454	0	17.238026	20.648346	12.949531	29.416998	0	0	0	8.701313	49.019615	0	0	0	0	0	0	11.908636	27.133842	13.566921	22.186199	6.6511192	0.37295863	0.67716181	0.3660678	0.58117402	0.31116956	0.23009294	0.6270414	0.32283816	0.63393217	0.41882598	0.3158718	0.092745222	59.113544	94.548569	58.021355	81.146294	49.320042	32.126675	99.385384	45.076206	100.47758	58.478485	50.065342	12.949531	0.5	0.5	1	1	1.1180958	3.1406932	-47726.57	-41918.805	-218537.23	-177800.31	-189.25925	-57.989578	-9.9783897	-9.8834496	9.9783897	9.8834496	0.722	-0.49904999	750.3999	792.63965	245.51512	132.72563	589.32837	665.1803	665.95624	787.37335	260.33844	650.1153	389.70755	111.38602	100.35391	31.1383	158.49893	139.62477	158.49893	139.62477	3	3	0	0	2.2583735	2.3868716	0	1	0	0.80000001	-0.73689997	0.92460001	32.897186	32.897186	15.490929	5.2587838	51.706402	9.1210184	50.770454	0	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	0	14.960114	3.2481	3.4917901	47.724434	23.862217	0	14.960114	50.770454	9.1210184	3.9819686	3.185575	32.897186	32.897186	37.736813	70.572739	15.490929	5.2587838	0	0	1.7454439	2.1110718	1.2053995	1.3484192	1.0798464	0.23825771	100.62	43.09	0.68007702	0.72192812	4.1699252	4.321928	2.5111432	2.3442218	6.2897353	6.3056221	158.49893	139.62477	170.11539	172.29155	126.625	124.375	161.85645	149.40187	0	13.566921	0	17.742489	38.31654	86.372002	29.416998	12.949531	72.01017	31.30941	1.8778496	4.568294	0.027155692	0.16484201	3.2949085	3.0992005	2.9729669	2.7293446	2.3023713	1.7850584	1.4035535	0.6602568	0.77377725	0.25925651	0.31723797	0.11003666	0.077457294	0.044519778	0.031051176	0.010078293	195.5	348.875	103.375	197.5	70.125	142.25	52.375	114	39.25	95.875	26.25	76.75	11.25	51.75	2.125	27.625	0.5	2.6925824	7.5828753	2.9154758	7.5	0.5	0.70710677	0.5	0.5	0.70710677	1.118034	0.5	-2.0447967	-1.9891332	-1.8003248	-1.9867303	-1.7949545	-1.985678	-7.8708463	-6.658145	-7.6972055	-6.6081691	-7.5388541	-6.4288044	1.1712255	1.1579359	291.75	189	370	262	284.75	166.5	136.5	46.875	60.75	17	24.75	7.875	6.625	3.375	2.25	0.75	1.0017825	0.17135325	0.49880669	0.077850878	1.4688252	0.29789823	1.375146	0.31162587	1.2909509	0.27473885	1.7982686	0.30035618	2.2258976	0.31552923	2.6284389	0.36928648	3.246686	0.85033143	2.5675299	0.94210261	0.36211377	0.73290032	0.56286919	0.84890312	0.64170009	1.2187068	0.6111635	3.1337507	0.74766243	4.5908208	1.0671606	5.2666216	2.6336448	5.7461066	4.2226515	5.5868449	1.212149	1.2334358	266.9845	267.13998	323.625	329.5	852.75	735	630.75	483.875	381.75	234	167.75	68.125	70.25	24.375	26.125	8.875	6.625	3.375	2.25	0.75	561	546	260.75	221.875	97	67.5	31.25	21.25	9.5	7.375	1.375	1	0	0	147.12999	139.129	136	120	9	11	40	46
L-Glutamic acid	2-aminobenzamide	No	OP	O=C(O)C(N)CCC(=O)O	O=C(N)c1c(N)cccc1	3.3428826	2.2189722	-51995.66	-40148.902	-223294.67	-183499.97	-199.96776	-20.53467	-10.38411	-8.63622	10.38411	8.63622	0.78592998	0.053100001	19.109137	20.656343	315.99655	308.10962	315.99655	308.10962	0	1	0	1	2	0	4	0	5	1	0	6	19	18	5	2	10	3	10	10	3	6	32.571659	29.407166	1.7142978	1.6337314	5	7	0	0	0	9	8	0	1	2	4	1	0	0	0	3.3270686	2.4522195	-2.5276494	-2.2480648	-0.51661867	-0.58885878	0.44800958	0.64241576	2.5791686	2.2159851	-2.7298291	-2.4759295	-0.47954121	-0.50403792	0.39326218	0.71410692	2.536978	2.3075993	-2.302597	-1.9053283	-0.30410931	-0.43794417	0.58211863	0.78835034	2.7989013	2.5501466	11.094863	8.3836555	4	1	0.44444445	0.1	0	6	18	18	2	1	9	10	5	2	4	1	0.44444445	0.1	16	11	0	0	8.1462641	7.5604777	5.2798381	5.3723497	2.9915638	3.809401	3.1462643	4.5604777	4.536581	4.7152143	2.7392721	2.8588247	1.5504768	2.0773504	1.6498299	2.9831634	1	0	1	0	1.1619349	1.0295198	0.86488354	0.7406894	6	5	14.942115	6.3706112	4.6472468	3.4829121	-3.9014797	-16.029202	-2.9531686	-11.524814	0.00023079	-1.05E-05	0	0	1.91E+10	1.60E+10	-3.7073209	-1.43739	1.91E+10	1.60E+10	-22.375725	-15.792413	2.1983304	4.9415522	14.938221	8.9780388	11.049476	9.4709711	0.94831109	4.5043888	-0.81171149	-0.81865031	-0.47793251	-0.39763567	0.089774042	0.088898718	2.1380129	2.0497088	-1.3635063	-1.3712355	-0.44385099	-0.27037066	0.054200001	0.16414806	2.0707667	2.1414514	-0.51269746	-0.42923671	-0.23950385	-0.20552336	0.20623049	0.20823753	2.3439405	2.3566337	0.38274732	0.032059215	6.3743968	2.8666456	10.205877	8.6487761	2.7650878	1.0265099	-3.9353192	0.30501065	-1.2645046	0.30501065	0.27830032	-1.0237041	0	0	1.9090978	4.5330167	3.4107523	3.9539866	-0.99667877	0	4.8077769	14	11.788505	14	1.0621699	1	8.5977154	0	10	8.1000004	4.7603307	3.4082839	5.5308642	1.9911112	8.1884441	4.929759	3.8015206	1.9419332	4.3267159	1.0737507	3.112854	0.95732629	5	3	4	4	0	0	-3.36373	0.175	0.64273	-1.35788	0.97624999	2.6798637	-52217.012	-40233.883	-222191.5	-182483.59	-185.01578	-14.18499	-11.05977	-9.05373	11.05977	9.05373	0.68911999	-0.13756	3.308836	3.8726499	1	0.36866552	0.35404745	0.88493556	0.69511789	0	6	0	1	4	1	0	0	1.5287807	1.147725	-1.5287807	-1.147725	0.18089668	0.21869878	0.21668693	0.31873158	25.762857	6.6995511	7.4113464	19.270084	17.238026	17.238026	0	17.238026	20.648346	0	29.416998	12.949531	0	0	8.701313	24.509808	0	24.509808	0	0	0	0	0	27.133842	13.566921	22.186199	13.302238	0.37295863	0.73326886	0.3660678	0.50835174	0.31116956	0.17998688	0.6270414	0.26673114	0.63393217	0.49164829	0.3158718	0.086744271	59.113544	109.4653	58.021355	75.888779	49.320042	26.86916	99.385384	39.818691	100.47758	73.395218	50.065342	12.949531	0.5	0.40000001	1	0.66666669	1.1180958	2.4189439	-47726.57	-36224.391	-218537.23	-177306	-189.25925	-17.047489	-9.9783897	-8.7795601	9.9783897	8.7795601	0.722	-0.05291	750.3999	637.98816	245.51512	220.45862	589.32837	432.83667	665.95624	622.68097	260.33844	254.52158	389.70755	365.53561	100.35391	17.930964	158.49893	149.284	158.49893	149.284	3	3	0	0	2.2583735	2.1646671	0	1	0	0.80000001	-0.73689997	0.36770001	32.897186	65.794373	15.490929	5.2587838	51.706402	0	50.770454	0	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	0	2.7567475	3.2481	3.9372301	47.724434	23.862217	0	0	50.770454	0	3.9819686	3.185575	32.897186	35.653934	37.736813	103.46992	15.490929	5.2587838	0	0	1.7454439	1.984935	1.2053995	1.6106752	1.0798464	0.35540438	100.62	69.110001	0.68007702	0.72192812	4.1699252	4.321928	2.5111432	2.1508632	6.2897353	6.3392239	158.49893	149.284	170.11539	183.82065	126.625	132.25	161.85645	157.31451	0	13.566921	0	35.484978	38.31654	72.142067	29.416998	12.949531	72.01017	49.051899	1.8778496	4.9430699	0.027155692	0.12181619	3.2949085	3.0457585	2.9729669	2.4584846	2.3023713	1.4624206	1.4035535	0.74552757	0.77377725	0.40909031	0.31723797	0.16227962	0.077457294	0.046907317	0.031051176	0.009688074	195.5	391.75	103.375	223.125	70.125	161.125	52.375	141.75	39.25	121.875	26.25	99.5	11.25	58.5	2.125	26.625	0.5	1.5	7.5828753	1.8708287	7.5	0.5	0.70710677	0.5	0.5	0.5	1.118034	0.70710677	-2.0447967	-2.289876	-1.8003248	-2.2656791	-1.7949545	-2.2632754	-7.8708463	-6.5443988	-7.6972055	-6.4676003	-7.5388541	-6.3844833	1.1712255	1.1543583	291.75	107.75	370	119.75	284.75	86.75	136.5	46.625	60.75	26.375	24.75	11.375	6.625	3.375	2.25	0.75	1.0017825	0.2412723	0.49880669	0.093474425	1.4688252	1.3850446	1.375146	1.2607645	1.2909509	1.4270899	1.7982686	1.713975	2.2258976	1.9282697	2.6284389	1.8566084	3.246686	0.81833237	2.5675299	0.40691942	0.36211377	0.70068598	0.56286919	1.6926985	0.64170009	2.4731805	0.6111635	3.0386999	0.74766243	3.532249	1.0671606	4.1434016	2.6336448	5.2007809	4.2226515	5.1734214	1.212149	1.2566659	266.9845	274.73492	323.625	345.25	852.75	744.5	630.75	452.375	381.75	225.125	167.75	88.25	70.25	38.875	26.125	13.25	6.625	3.375	2.25	0.75	561	636.75	260.75	332.625	97	138.375	31.25	41.625	9.5	12.5	1.375	1.875	0	0	147.12999	136.15399	136	114	9	12	40	46
L-Glutamic acid	3-aminobenzamide	No	OP	O=C(O)C(N)CCC(=O)O	O=C(N)c1cc(N)ccc1	3.3428826	2.9128702	-51995.66	-40146.035	-223294.67	-180242.09	-199.96776	-17.667191	-10.38411	-8.7824402	10.38411	8.7824402	0.78592998	-0.016759999	19.109137	20.656343	315.99655	309.42484	315.99655	309.42484	0	1	0	1	2	0	4	0	5	1	0	6	19	18	5	2	10	3	10	10	3	6	32.571659	29.407166	1.7142978	1.6337314	5	7	0	0	0	9	8	0	1	2	4	1	0	0	0	3.3270686	2.3725212	-2.5276494	-2.2426498	-0.51661867	-0.62760341	0.44800958	0.67294776	2.5791686	2.2047243	-2.7298291	-2.4631865	-0.47954121	-0.55508518	0.39326218	0.72158754	2.536978	2.3067453	-2.302597	-1.9001088	-0.30410931	-0.46194521	0.58211863	0.82784945	2.7989013	2.5379484	11.094863	8.3836555	4	1	0.44444445	0.1	0	6	18	18	2	1	9	10	5	2	4	1	0.44444445	0.1	16	11	0	0	8.1462641	7.5604777	5.2798381	5.3723497	2.9915638	3.809401	3.1462643	4.5604777	4.536581	4.6983771	2.7392721	2.8528416	1.5504768	2.0713673	1.6498299	2.9663265	1	0	1	0	1.1619349	1.0246773	0.86488354	0.7406894	6	5	14.942115	-8.358572	4.6472468	3.4305058	-3.9014797	-28.715572	-2.9531686	-23.698578	0.00023079	1.13E-14	0	0	1.91E+10	3.17E+09	-3.7073209	-3.3980589	1.91E+10	3.17E+09	-22.375725	-16.74366	2.1983304	4.786902	14.938221	7.1527019	11.049476	7.1225986	0.94831109	5.0169935	-0.81171149	-0.81848097	-0.47793251	-0.41643015	0.089774042	0.10439644	2.1380129	2.0406981	-1.3635063	-1.3703313	-0.44385099	-0.29977974	0.054200001	0.17295158	2.0707667	2.1367977	-0.51269746	-0.42874932	-0.23950385	-0.21806337	0.20623049	0.22748029	2.3439405	2.3474839	0.38274732	0	6.3743968	2.9605122	10.205877	8.4000216	2.7650878	1.1327678	-3.9353192	0.3272489	-1.2645046	0.3272489	0.27830032	-1.0333688	0	0	1.9090978	4.5120902	3.4107523	3.9511769	-0.99667877	0	4.8077769	14	11.788505	14	1.0621699	1	8.5977154	0	10	8.1000004	4.7603307	3.4082839	5.5308642	2.2857144	8.1884441	4.929759	3.8015206	1.9419332	4.3267159	1.232622	3.112854	0.95732629	5	3	4	4	0	0	-3.36373	0.214	0.64273	-1.35788	0.97624999	2.9622891	-52217.012	-40231.828	-222191.5	-179540.73	-185.01578	-12.05693	-11.05977	-9.0565796	11.05977	9.0565796	0.68911999	-0.2687	3.308836	3.8689115	1	0.36866552	0.2592518	0.88493556	0.74074817	0	6	0	1	4	1	0	0	1.5287807	1.1207165	-1.5287807	-1.1207165	0.18089668	0.22267117	0.21668693	0.32645026	25.762857	8.9080906	7.4113464	17.061544	17.238026	17.238026	0	17.238026	20.648346	12.949531	29.416998	0	0	0	8.701313	36.764713	0	12.254904	0	0	0	0	0	27.133842	13.566921	22.186199	13.302238	0.37295863	0.73326886	0.3660678	0.50835174	0.31116956	0.17998688	0.6270414	0.26673114	0.63393217	0.49164829	0.3158718	0.086744271	59.113544	109.4653	58.021355	75.888779	49.320042	26.86916	99.385384	39.818691	100.47758	73.395218	50.065342	12.949531	0.5	0.40000001	1	0.66666669	1.1180958	3.3761637	-47726.57	-36223.77	-218537.23	-174455.06	-189.25925	-16.428181	-9.9783897	-8.8336496	9.9783897	8.8336496	0.722	-0.29469001	750.3999	726.82916	245.51512	188.43179	589.32837	538.3974	665.95624	726.82916	260.33844	201.24573	389.70755	525.58344	100.35391	0	158.49893	149.284	158.49893	149.284	3	3	0	0	2.2583735	2.3104734	0	1	0	0.1	-0.73689997	0.36770001	32.897186	65.794373	15.490929	5.2587838	51.706402	0	50.770454	0	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	0	2.7567475	3.2481	3.9372301	47.724434	23.862217	0	0	50.770454	0	3.9819686	3.185575	32.897186	35.653934	37.736813	103.46992	15.490929	5.2587838	0	0	1.7454439	2.2819862	1.2053995	1.4450009	1.0798464	0	100.62	69.110001	0.68007702	0.72192812	4.1699252	4.321928	2.5111432	2.2245147	6.2897353	6.3255587	158.49893	149.284	170.11539	183.82065	126.625	132.875	161.85645	157.33577	0	13.566921	0	35.484978	38.31654	72.142067	29.416998	12.949531	72.01017	49.051899	1.8778496	3.8083701	0.027155692	0.12455545	3.2949085	3.1180155	2.9729669	2.6794379	2.3023713	1.6518432	1.4035535	0.74670166	0.77377725	0.36872867	0.31723797	0.1253714	0.077457294	0.040583614	0.031051176	0.007031963	195.5	402.75	103.375	235.125	70.125	166	52.375	137	39.25	116	26.25	97.125	11.25	68	2.125	40	0.5	0.5	7.5828753	6.5192022	7.5	6.5	0.70710677	0.5	0.5	0.5	1.118034	1	-2.0447967	-2.130549	-1.8003248	-2.1158719	-1.7949545	-2.086416	-7.8708463	-6.4716015	-7.6972055	-6.3655396	-7.5388541	-6.1932883	1.1712255	1.1638968	291.75	115.25	370	127.75	284.75	99.375	136.5	43.375	60.75	21.5	24.75	9.5	6.625	3	2.25	0.625	1.0017825	0.20557229	0.49880669	0.077554747	1.4688252	0.99976277	1.375146	0.91752177	1.2909509	0.9850108	1.7982686	1.1728066	2.2258976	1.2709842	2.6284389	1.2141224	3.246686	0.62740135	2.5675299	0.53619069	0.36211377	0.48903179	0.56286919	1.0544099	0.64170009	1.7602912	0.6111635	2.3844273	0.74766243	2.8466473	1.0671606	4.1100221	2.6336448	5.5357985	4.2226515	5.4688854	1.212149	1.2454638	266.9845	276.60376	323.625	344.5	852.75	790.75	630.75	490.75	381.75	237.75	167.75	86.875	70.25	34.125	26.125	10.625	6.625	3	2.25	0.625	561	675.5	260.75	363	97	138.375	31.25	43.5	9.5	12.625	1.375	1.125	0	0	147.12999	136.15399	136	117	9	11	40	46
L-Glutamic acid	4-aminobenzamide	No	OP	O=C(O)C(N)CCC(=O)O	O=C(N)c1ccc(N)cc1	3.3428826	4.4805217	-51995.66	-40146.586	-223294.67	-179483.05	-199.96776	-10.32704	-10.38411	-8.7868795	10.38411	8.7868795	0.78592998	-0.032740001	19.109137	20.656343	315.99655	312.63528	315.99655	312.63528	0	1	0	1	2	0	4	0	5	1	0	6	19	18	5	2	10	3	10	10	3	6	32.571659	29.407166	1.7142978	1.6337314	5	7	0	0	0	9	8	0	1	2	4	1	0	0	0	3.3270686	2.3101141	-2.5276494	-2.2409937	-0.51661867	-0.65709436	0.44800958	0.6985597	2.5791686	2.2014573	-2.7298291	-2.4608822	-0.47954121	-0.56988186	0.39326218	0.73287308	2.536978	2.3064835	-2.302597	-1.8985142	-0.30410931	-0.48230898	0.58211863	0.85955071	2.7989013	2.5343852	11.094863	8.3836555	4	1	0.44444445	0.1	0	6	18	18	2	1	9	10	5	2	4	1	0.44444445	0.1	16	11	0	0	8.1462641	7.5604777	5.2798381	5.3723497	2.9915638	3.809401	3.1462643	4.5604777	4.536581	4.6983771	2.7392721	2.8528416	1.5504768	2.0713673	1.6498299	2.9663265	1	0	1	0	1.1619349	1.0217936	0.86488354	0.7406894	6	6	14.942115	-5.0843997	4.6472468	3.3151786	-3.9014797	-25.536432	-2.9531686	-20.521086	0.00023079	7.51E-14	0	0	1.91E+10	7.04E+09	-3.7073209	-1.4797304	1.91E+10	7.04E+09	-22.375725	-16.780739	2.1983304	4.7982702	14.938221	6.7852702	11.049476	7.3232369	0.94831109	5.0153461	-0.81171149	-0.81820464	-0.47793251	-0.42756274	0.089774042	0.1055593	2.1380129	2.0364206	-1.3635063	-1.3704008	-0.44385099	-0.30048057	0.054200001	0.17859694	2.0707667	2.1343236	-0.51269746	-0.42876142	-0.23950385	-0.22719409	0.20623049	0.23269668	2.3439405	2.3429961	0.38274732	0	6.3743968	2.9153798	10.205877	8.605938	2.7650878	1.2316905	-3.9353192	0.29679665	-1.2645046	0.29679665	0.27830032	-1.0096807	0	0	1.9090978	4.5291176	3.4107523	3.9534633	-0.99667877	0	4.8077769	14	11.788505	14	1.0621699	1	8.5977154	0	10	8.1000004	4.7603307	3.4082839	5.5308642	2.2857144	8.1884441	4.929759	3.8015206	1.9419332	4.3267159	1.232622	3.112854	0.95732629	5	3	4	4	0	0	-3.36373	0.177	0.64273	-1.35788	0.97624999	2.9372461	-52217.012	-40234.129	-222191.5	-178776.42	-185.01578	-14.45479	-11.05977	-9.0775003	11.05977	9.0775003	0.68911999	-0.19419999	3.308836	3.8689115	1	0.36866552	0.17424335	0.88493556	0.82575667	0	6	0	1	4	1	0	0	1.5287807	1.1186724	-1.5287807	-1.1186724	0.18089668	0.22303516	0.21668693	0.32704726	25.762857	8.9080906	7.4113464	17.061544	17.238026	17.238026	0	17.238026	20.648346	12.949531	29.416998	0	0	0	8.701313	49.019615	0	0	0	0	0	0	0	27.133842	13.566921	22.186199	13.302238	0.37295863	0.73326886	0.3660678	0.50835174	0.31116956	0.17998688	0.6270414	0.26673114	0.63393217	0.49164829	0.3158718	0.086744271	59.113544	109.4653	58.021355	75.888779	49.320042	26.86916	99.385384	39.818691	100.47758	73.395218	50.065342	12.949531	0.5	0.5	1	1	1.1180958	4.1594172	-47726.57	-36224.359	-218537.23	-173775.84	-189.25925	-17.015091	-9.9783897	-8.8759699	9.9783897	8.8759699	0.722	-0.28913999	750.3999	770.76691	245.51512	134.30101	589.32837	636.46588	665.95624	770.76691	260.33844	235.88615	389.70755	534.88074	100.35391	0	158.49893	149.284	158.49893	149.284	3	3	0	0	2.2583735	2.3792841	0	1	0	0.80000001	-0.73689997	0.36770001	32.897186	65.794373	15.490929	5.2587838	51.706402	0	50.770454	0	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	0	2.7567475	3.2481	3.9372301	47.724434	23.862217	0	0	50.770454	0	3.9819686	3.185575	32.897186	35.653934	37.736813	103.46992	15.490929	5.2587838	0	0	1.7454439	2.3901646	1.2053995	1.3323669	1.0798464	0	100.62	69.110001	0.68007702	0.72192812	4.1699252	4.321928	2.5111432	2.3442218	6.2897353	6.3056221	158.49893	149.284	170.11539	183.82065	126.625	133.25	161.85645	157.70715	0	13.566921	0	35.484978	38.31654	72.142067	29.416998	12.949531	72.01017	49.051899	1.8778496	3.2090032	0.027155692	0.14659829	3.2949085	3.1553359	2.9729669	2.8464582	2.3023713	1.7411575	1.4035535	0.72103351	0.77377725	0.32198253	0.31723797	0.10467169	0.077457294	0.037697069	0.031051176	0.011020286	195.5	401.625	103.375	235.625	70.125	167.375	52.375	135.25	39.25	111	26.25	89.875	11.25	68.5	2.125	42.25	0.5	0.5	7.5828753	0.5	7.5	0.70710677	0.70710677	0.5	0.5	0.5	1.118034	0.70710677	-2.0447967	-2.1138227	-1.8003248	-2.0892086	-1.7949545	-2.088433	-7.8708463	-6.6319566	-7.6972055	-6.5329041	-7.5388541	-6.4730902	1.1712255	1.168901	291.75	126.25	370	151.375	284.75	103.875	136.5	37.25	60.75	16.625	24.75	8	6.625	2.75	2.25	0.875	1.0017825	0.17176998	0.49880669	0.071164511	1.4688252	0.61077356	1.375146	0.60461211	1.2909509	0.65250081	1.7982686	0.68821162	2.2258976	0.66166556	2.6284389	0.66872382	3.246686	0.54130256	2.5675299	0.57792807	0.36211377	0.089084595	0.56286919	0.31494364	0.64170009	0.89099669	0.6111635	1.6247994	0.74766243	2.5816176	1.0671606	4.516726	2.6336448	5.7285838	4.2226515	5.6036353	1.212149	1.2357669	266.9845	275.84085	323.625	340.875	852.75	805.625	630.75	518.75	381.75	238.125	167.75	79.625	70.25	28.75	26.125	9.625	6.625	2.75	2.25	0.875	561	679.375	260.75	367.375	97	134.25	31.25	42.375	9.5	12.125	1.375	1.625	0	0	147.12999	136.15399	136	120	9	11	40	46
L-Glutamic acid	2-methoxybenzamide	No	OP	O=C(O)C(N)CCC(=O)O	O=C(N)c1c(OC)cccc1	3.3428826	2.995384	-51995.66	-46021.211	-223294.67	-220117.41	-199.96776	-52.575859	-10.38411	-9.8292398	10.38411	9.8292398	0.78592998	-0.22973999	19.109137	22.785137	315.99655	331.2854	315.99655	331.2854	0	1	0	1	2	0	4	0	5	2	0	6	19	20	5	1	10	3	10	11	3	7	32.571659	31.909237	1.7142978	1.5954618	5	8	0	0	0	9	9	0	1	1	4	2	0	0	0	3.3270686	2.4881821	-2.5276494	-2.2654669	-0.51661867	-0.60670066	0.44800958	0.59648627	2.5791686	2.243989	-2.7298291	-2.4597352	-0.47954121	-0.52045107	0.39326218	0.70086473	2.536978	2.3465519	-2.302597	-1.9759095	-0.30410931	-0.42278418	0.58211863	0.77380407	2.7989013	2.5452759	11.094863	12.052863	4	2	0.44444445	0.18181819	0	6	18	20	2	1	9	11	5	2	4	2	0.44444445	0.18181819	16	13	0	0	8.1462641	8.2675848	5.2798381	6.203248	2.9915638	4.809401	3.1462643	5.5604777	4.536581	5.2532187	2.7392721	3.1825221	1.5504768	2.0773504	1.6498299	2.9831634	1	0	1	0	1.1619349	1.0205232	0.86488354	0.7401346	6	5	14.942115	9.1858606	4.6472468	3.6539509	-3.9014797	-17.504257	-2.9531686	-12.714058	0.00023079	7.42E-05	0	0	1.91E+10	2.90E+11	-3.7073209	-5.1534839	1.91E+10	2.90E+11	-22.375725	-10.024281	2.1983304	4.1390438	14.938221	9.4207306	11.049476	14.10685	0.94831109	4.7901993	-0.81171149	-0.81727076	-0.47793251	-0.41602466	0.089774042	0.041961316	2.1380129	2.090493	-1.3635063	-1.3703688	-0.44385099	-0.30818439	0.054200001	0.14831755	2.0707667	2.1930437	-0.51269746	-0.48356402	-0.23950385	-0.20568039	0.20623049	0.16514039	2.3439405	2.3768101	0.38274732	0.11476196	6.3743968	2.8410974	10.205877	7.4527621	2.7650878	2.8699589	-3.9353192	0.96922112	-1.2645046	0.96922112	0.27830032	-1.462338	0	0	1.9090978	4.470387	3.4107523	4.2481294	-0.99667877	0	4.8077769	14	11.788505	14	1.0621699	1	8.5977154	0	10	9.090909	4.7603307	4.1326532	5.5308642	2.2145329	8.1884441	6.1692924	3.8015206	2.6813617	4.3267159	1.3794875	3.112854	1.5038276	5	3	4	2	0	0	-3.36373	0.80299997	0.64273	-1.68738	0.97624999	3.8320785	-52217.012	-46155.191	-222191.5	-217576.3	-185.01578	-52.745579	-11.05977	-9.2454205	11.05977	9.2454205	0.68911999	-0.1874	3.308836	4.2549458	0	0.36866552	0.4524762	0.88493556	0.65973771	0	6	0	1	4	2	0	0	1.5287807	1.178712	-1.5287807	-1.178712	0.18089668	0.2137899	0.21668693	0.31032941	25.762857	24.997658	7.4113464	40.524761	17.238026	0	0	17.238026	20.648346	0	29.416998	12.949531	0	0	8.701313	24.509808	0	24.509808	0	0	0	0	0	27.133842	13.566921	22.186199	9.1548758	0.37295863	0.78697503	0.3660678	0.42843127	0.31116956	0.1356919	0.6270414	0.21302497	0.63393217	0.57156873	0.3158718	0.077333078	59.113544	131.78006	58.021355	71.741409	49.320042	22.721796	99.385384	35.671326	100.47758	95.709976	50.065342	12.949531	0.5	0.40000001	1	0.66666669	1.1180958	3.1997139	-47726.57	-42331.336	-218537.23	-213919.22	-189.25925	-46.415001	-9.9783897	-9.5819902	9.9783897	9.5819902	0.722	-0.27965	750.3999	748.55542	245.51512	320.70947	589.32837	467.61383	665.95624	708.78748	260.33844	284.96066	389.70755	415.4754	100.35391	48.119312	158.49893	167.45139	158.49893	167.45139	3	3	0	0	2.2583735	2.2252886	0	1	0	0.81818181	-0.73689997	0.79409999	32.897186	43.897076	15.490929	5.2587838	51.706402	0	50.770454	0	0	27.047791	0	35.383869	0	0	0	70.572739	37.736813	0	0	5.2434282	3.2481	4.1511898	47.724434	23.862217	0	10.999887	50.770454	0	3.9819686	8.4290028	32.897186	32.897186	37.736813	70.572739	15.490929	5.2587838	0	35.383869	1.7454439	2.0149269	1.2053995	1.5749452	1.0798464	0.68258744	100.62	52.32	0.68007702	0.68403846	4.1699252	4.4594316	2.5111432	2.2482128	6.2897353	6.6247077	158.49893	167.45139	170.11539	204.23987	126.625	148.125	161.85645	175.71942	0	16.070677	0	17.742489	38.31654	109.55946	29.416998	12.949531	72.01017	33.813168	1.8778496	4.0601296	0.027155692	0.15315774	3.2949085	2.8882437	2.9729669	2.047636	2.3023713	1.1467565	1.4035535	0.61992443	0.77377725	0.33780265	0.31723797	0.17412442	0.077457294	0.06564714	0.031051176	0.014935332	195.5	429.625	103.375	243.625	70.125	187.125	52.375	170.625	39.25	153.375	26.25	119.25	11.25	54.875	2.125	21.125	0.5	6.9462218	7.5828753	0.5	7.5	6.9641943	0.70710677	0.5	0.5	5.6789083	1.118034	5.8736701	-2.0447967	-2.1979072	-1.8003248	-2.1844244	-1.7949545	-2.1637459	-7.8708463	-6.5606351	-7.6972055	-6.5491452	-7.5388541	-6.4149785	1.1712255	1.1639451	291.75	158.875	370	169.75	284.75	120.625	136.5	58.25	60.75	28	24.75	14.625	6.625	5.625	2.25	1.25	1.0017825	0.18704075	0.49880669	0.090842493	1.4688252	1.1345094	1.375146	1.0050646	1.2909509	1.1391844	1.7982686	1.3472755	2.2258976	1.5076864	2.6284389	1.6306984	3.246686	0.93731308	2.5675299	0.82503015	0.36211377	0.69701868	0.56286919	1.8703523	0.64170009	2.5844564	0.6111635	2.8060052	0.74766243	2.9317362	1.0671606	3.2543135	2.6336448	3.5785017	4.2226515	3.3773339	1.212149	1.290599	266.9845	297.052	323.625	383.375	852.75	716	630.75	387.75	381.75	194.875	167.75	81.125	70.25	35	26.125	15.5	6.625	5.625	2.25	1.25	561	557.125	260.75	218	97	74.25	31.25	22.875	9.5	7	1.375	0.875	0	0	147.12999	151.16499	136	150	9	14	40	50
L-Glutamic acid	3-methoxybenzamide	No	OP	O=C(O)C(N)CCC(=O)O	O=C(N)c1cc(OC)ccc1	3.3428826	2.4372683	-51995.66	-46021.992	-223294.67	-214664.83	-199.96776	-53.3853	-10.38411	-9.2864799	10.38411	9.2864799	0.78592998	-0.23553	19.109137	22.785137	315.99655	336.28265	315.99655	336.28265	0	1	0	1	2	0	4	0	5	2	0	6	19	20	5	1	10	3	10	11	3	7	32.571659	31.909237	1.7142978	1.5954618	5	8	0	0	0	9	9	0	1	1	4	2	0	0	0	3.3270686	2.3716021	-2.5276494	-2.2609313	-0.51661867	-0.6138984	0.44800958	0.58952153	2.5791686	2.2287364	-2.7298291	-2.4584732	-0.47954121	-0.53748995	0.39326218	0.68307871	2.536978	2.3453846	-2.302597	-1.9707453	-0.30410931	-0.42037818	0.58211863	0.77024698	2.7989013	2.5346987	11.094863	12.052863	4	2	0.44444445	0.18181819	0	6	18	20	2	1	9	11	5	2	4	2	0.44444445	0.18181819	16	13	0	0	8.1462641	8.2675848	5.2798381	6.203248	2.9915638	4.809401	3.1462643	5.5604777	4.536581	5.236382	2.7392721	3.1765389	1.5504768	2.0713673	1.6498299	2.9663265	1	0	1	0	1.1619349	1.0222485	0.86488354	0.7401346	6	6	14.942115	6.3951464	4.6472468	3.5340168	-3.9014797	-19.41781	-2.9531686	-7.9871197	0.00023079	9.01E-05	0	0	1.91E+10	4.57E+10	-3.7073209	-5.2762184	1.91E+10	4.57E+10	-22.375725	-12.224558	2.1983304	4.1874585	14.938221	10.522232	11.049476	6.6607008	0.94831109	11.43069	-0.81171149	-0.81699502	-0.47793251	-0.43150508	0.089774042	0.04745524	2.1380129	2.0783234	-1.3635063	-1.3703276	-0.44385099	-0.34432814	0.054200001	0.14298879	2.0707667	2.1860728	-0.51269746	-0.48338237	-0.23950385	-0.20834	0.20623049	0.16043587	2.3439405	2.3665345	0.38274732	0.014320168	6.3743968	2.9072011	10.205877	7.5155182	2.7650878	2.940567	-3.9353192	0.92007327	-1.2645046	0.92007327	0.27830032	-1.4282674	0	0	1.9090978	4.4551148	3.4107523	4.2460785	-0.99667877	0	4.8077769	14	11.788505	14	1.0621699	1	8.5977154	0	10	9.090909	4.7603307	4.1326532	5.5308642	2.5	8.1884441	6.1692924	3.8015206	2.6813617	4.3267159	1.557312	3.112854	1.5038276	5	3	4	2	0	0	-3.36373	0.84200001	0.64273	-1.68738	0.97624999	2.4007616	-52217.012	-46150.121	-222191.5	-213193.36	-185.01578	-47.803028	-11.05977	-9.1571102	11.05977	9.1571102	0.68911999	-0.40705001	3.308836	4.2512074	0	0.36866552	0.29971701	0.88493556	0.70388353	0	6	0	1	4	2	0	0	1.5287807	1.1404934	-1.5287807	-1.1404934	0.18089668	0.21883751	0.21668693	0.3207891	25.762857	27.206198	7.4113464	38.316223	17.238026	0	0	17.238026	20.648346	12.949531	29.416998	0	0	0	8.701313	36.764713	0	12.254904	0	0	0	0	0	27.133842	13.566921	22.186199	9.1548758	0.37295863	0.78697503	0.3660678	0.42843127	0.31116956	0.1356919	0.6270414	0.21302497	0.63393217	0.57156873	0.3158718	0.077333078	59.113544	131.78006	58.021355	71.741409	49.320042	22.721796	99.385384	35.671326	100.47758	95.709976	50.065342	12.949531	0.5	0.5	1	1	1.1180958	2.4602141	-47726.57	-42333.41	-218537.23	-209065.2	-189.25925	-52.27676	-9.9783897	-9.3828201	9.9783897	9.3828201	0.722	-0.35644999	750.3999	902.12683	245.51512	269.89685	589.32837	633.85114	665.95624	900.50568	260.33844	277.06885	389.70755	623.40216	100.35391	1.6558236	158.49893	167.45139	158.49893	167.45139	3	3	0	0	2.2583735	2.442914	0	1	0	0.18181819	-0.73689997	0.79409999	32.897186	43.897076	15.490929	5.2587838	51.706402	0	50.770454	0	0	27.047791	0	35.383869	0	0	0	70.572739	37.736813	0	0	5.2434282	3.2481	4.1511898	47.724434	23.862217	0	10.999887	50.770454	0	3.9819686	8.4290028	32.897186	32.897186	37.736813	70.572739	15.490929	5.2587838	0	35.383869	1.7454439	2.3334084	1.2053995	1.5964022	1.0798464	0.27923176	100.62	52.32	0.68007702	0.68403846	4.1699252	4.4594316	2.5111432	2.4086046	6.2897353	6.6027679	158.49893	167.45139	170.11539	204.23987	126.625	147.875	161.85645	170.41339	0	16.070677	0	17.742489	38.31654	109.55946	29.416998	12.949531	72.01017	33.813168	1.8778496	5.0051484	0.027155692	0.19775978	3.2949085	2.941407	2.9729669	2.2728724	2.3023713	1.3862908	1.4035535	0.56084126	0.77377725	0.23217136	0.31723797	0.092002586	0.077457294	0.033553623	0.031051176	0.005790888	195.5	439	103.375	256.125	70.125	193.125	52.375	163	39.25	131.375	26.25	98.25	11.25	57.875	2.125	33	0.5	6.5	7.5828753	6.5192022	7.5	0.5	0.70710677	0.5	0.5	0.5	1.118034	0.70710677	-2.0447967	-2.1421161	-1.8003248	-2.1287825	-1.7949545	-2.1233294	-7.8708463	-6.4073396	-7.6972055	-6.3706994	-7.5388541	-6.1575761	1.1712255	1.1720406	291.75	153.5	370	192.25	284.75	135.25	136.5	47.125	60.75	17.75	24.75	7.125	6.625	2.875	2.25	0.625	1.0017825	0.1223301	0.49880669	0.048312884	1.4688252	0.6557731	1.375146	0.57908589	1.2909509	0.65317345	1.7982686	0.77698535	2.2258976	0.94503182	2.6284389	0.96026289	3.246686	0.76151299	2.5675299	0.48754361	0.36211377	0.68025154	0.56286919	1.3320113	0.64170009	2.0154154	0.6111635	2.9007404	0.74766243	4.3531113	1.0671606	5.1898084	2.6336448	5.6365938	4.2226515	5.6027002	1.212149	1.2812666	266.9845	298.92297	323.625	383	852.75	743.25	630.75	430.375	381.75	202.875	167.75	67	70.25	23.625	26.125	7.875	6.625	2.875	2.25	0.625	561	589.75	260.75	238.125	97	67.625	31.25	19.875	9.5	5.875	1.375	0.75	0	0	147.12999	151.16499	136	156	9	13	40	50
L-Glutamic acid	4-methoxybenzamide	Yes	OP	O=C(O)C(N)CCC(=O)O	O=C(N)c1ccc(OC)cc1	3.3428826	2.7908022	-51995.66	-46022.719	-223294.67	-212638.92	-199.96776	-54.113819	-10.38411	-9.3162498	10.38411	9.3162498	0.78592998	-0.16508999	19.109137	22.785137	315.99655	335.47723	315.99655	335.47723	0	1	0	1	2	0	4	0	5	2	0	6	19	20	5	1	10	3	10	11	3	7	32.571659	31.909237	1.7142978	1.5954618	5	8	0	0	0	9	9	0	1	1	4	2	0	0	0	3.3270686	2.2813592	-2.5276494	-2.259567	-0.51661867	-0.60869431	0.44800958	0.61790943	2.5791686	2.2241788	-2.7298291	-2.4582722	-0.47954121	-0.52005011	0.39326218	0.67466301	2.536978	2.3450496	-2.302597	-1.9693396	-0.30410931	-0.4403376	0.58211863	0.78541851	2.7989013	2.5315619	11.094863	12.052863	4	2	0.44444445	0.18181819	0	6	18	20	2	1	9	11	5	2	4	2	0.44444445	0.18181819	16	13	0	0	8.1462641	8.2675848	5.2798381	6.203248	2.9915638	4.809401	3.1462643	5.5604777	4.536581	5.236382	2.7392721	3.1765389	1.5504768	2.0713673	1.6498299	2.9663265	1	0	1	0	1.1619349	1.0443177	0.86488354	0.7401346	6	7	14.942115	11.421377	4.6472468	3.6022806	-3.9014797	-15.469931	-2.9531686	-4.0764575	0.00023079	3.76E-14	0	0	1.91E+10	3.32E+09	-3.7073209	-5.5599508	1.91E+10	3.32E+09	-22.375725	-11.852871	2.1983304	4.2032394	14.938221	10.610707	11.049476	7.6923141	0.94831109	11.393473	-0.81171149	-0.81698471	-0.47793251	-0.42801765	0.089774042	0.055204235	2.1380129	2.0724409	-1.3635063	-1.3703341	-0.44385099	-0.3240791	0.054200001	0.14551947	2.0707667	2.1824493	-0.51269746	-0.48338148	-0.23950385	-0.20907372	0.20623049	0.16667524	2.3439405	2.3612549	0.38274732	0.010801971	6.3743968	2.8965302	10.205877	7.5536389	2.7650878	3.0559096	-3.9353192	0.91999841	-1.2645046	0.91999841	0.27830032	-1.4228939	0	0	1.9090978	4.4672742	3.4107523	4.2477112	-0.99667877	0	4.8077769	14	11.788505	14	1.0621699	1	8.5977154	0	10	9.090909	4.7603307	4.1326532	5.5308642	2.5	8.1884441	6.1692924	3.8015206	2.6813617	4.3267159	1.557312	3.112854	1.5038276	5	3	4	2	0	0	-3.36373	0.80500001	0.64273	-1.68738	0.97624999	2.9642148	-52217.012	-46151.426	-222191.5	-211369.16	-185.01578	-49.903641	-11.05977	-9.2033005	11.05977	9.2033005	0.68911999	-0.37575999	3.308836	4.2512074	0	0.36866552	0.14604449	0.88493556	0.85708708	0	6	0	1	4	2	0	0	1.5287807	1.1375433	-1.5287807	-1.1375433	0.18089668	0.21933587	0.21668693	0.32162181	25.762857	27.206198	7.4113464	38.316223	17.238026	0	0	17.238026	20.648346	12.949531	29.416998	0	0	0	8.701313	49.019615	0	0	0	0	0	0	0	27.133842	13.566921	22.186199	9.1548758	0.37295863	0.78697503	0.3660678	0.42843127	0.31116956	0.1356919	0.6270414	0.21302497	0.63393217	0.57156873	0.3158718	0.077333078	59.113544	131.78006	58.021355	71.741409	49.320042	22.721796	99.385384	35.671326	100.47758	95.709976	50.065342	12.949531	0.5	0.42857143	1	0.75	1.1180958	2.9696717	-47726.57	-42333.941	-218537.23	-207259.55	-189.25925	-52.806019	-9.9783897	-9.3819904	9.9783897	9.3819904	0.722	-0.28814	750.3999	1021.5976	245.51512	148.96545	589.32837	874.22925	665.95624	1020.0005	260.33844	240.87384	389.70755	779.1087	100.35391	1.6150984	158.49893	167.45139	158.49893	167.45139	3	4	0	0	2.2583735	2.5996466	0	1	0	0.81818181	-0.73689997	0.79409999	32.897186	43.897076	15.490929	5.2587838	51.706402	0	50.770454	0	0	27.047791	0	35.383869	0	0	0	70.572739	37.736813	0	0	5.2434282	3.2481	4.1511898	47.724434	23.862217	0	10.999887	50.770454	0	3.9819686	8.4290028	32.897186	32.897186	37.736813	70.572739	15.490929	5.2587838	0	35.383869	1.7454439	2.6823459	1.2053995	1.248961	1.0798464	0.27878299	100.62	52.32	0.68007702	0.68403846	4.1699252	4.4594316	2.5111432	2.5410447	6.2897353	6.5738969	158.49893	167.45139	170.11539	204.23987	126.625	144.75	161.85645	171.24382	0	16.070677	0	17.742489	38.31654	109.55946	29.416998	12.949531	72.01017	33.813168	1.8778496	5.7777185	0.027155692	0.19744363	3.2949085	2.9825158	2.9729669	2.3541722	2.3023713	1.4364007	1.4035535	0.55877298	0.77377725	0.23032868	0.31723797	0.086978264	0.077457294	0.033950612	0.031051176	0.004726995	195.5	443.375	103.375	259.25	70.125	192.75	52.375	160.75	39.25	135.75	26.25	101.875	11.25	65.5	2.125	39.625	0.5	0.5	7.5828753	0.5	7.5	0.70710677	0.70710677	0.5	0.5	0.5	1.118034	0.70710677	-2.0447967	-2.1104138	-1.8003248	-2.1099284	-1.7949545	-2.0933106	-7.8708463	-6.4074283	-7.6972055	-6.3240848	-7.5388541	-6.3221684	1.1712255	1.1757103	291.75	168.875	370	204.875	284.75	141	136.5	45.5	60.75	17.125	24.75	7.875	6.625	2.5	2.25	0.5	1.0017825	0.11997406	0.49880669	0.052099533	1.4688252	0.69625354	1.375146	0.69731128	1.2909509	0.99574584	1.7982686	1.2582181	2.2258976	1.4440287	2.6284389	0.87712914	3.246686	0.088403128	2.5675299	0.41167235	0.36211377	0.82210129	0.56286919	1.6333593	0.64170009	2.3517029	0.6111635	3.4187515	0.74766243	4.7999978	1.0671606	5.8536463	2.6336448	6.1035085	4.2226515	6.0469999	1.212149	1.2733648	266.9845	298.0293	323.625	379.5	852.75	765.625	630.75	449.875	381.75	206.625	167.75	65.5	70.25	23.125	26.125	8.375	6.625	2.5	2.25	0.5	561	596.75	260.75	245	97	65.625	31.25	20	9.5	6	1.375	0.5	0	0	147.12999	151.16499	136	162	9	13	40	50
L-Glutamic acid	2-methylbenzamide	No	OP	O=C(O)C(N)CCC(=O)O	O=C(N)c1c(C)cccc1	3.3428826	3.3556333	-51995.66	-38641.793	-223294.67	-181376.33	-199.96776	-22.184971	-10.38411	-9.5841103	10.38411	9.5841103	0.78592998	-0.076520003	19.109137	21.983137	315.99655	316.92264	315.99655	316.92264	0	1	0	1	2	0	4	0	5	1	0	6	19	19	5	1	10	2	10	10	3	7	32.571659	28.181297	1.7142978	1.4832262	5	8	0	0	0	9	9	0	1	1	4	1	0	0	0	3.3270686	2.4522195	-2.5276494	-2.2949464	-0.51661867	-0.52643955	0.44800958	0.58827847	2.5791686	2.2725887	-2.7298291	-2.4642794	-0.47954121	-0.42567736	0.39326218	0.6819995	2.536978	2.3768928	-2.302597	-2.0001154	-0.30410931	-0.3971394	0.58211863	0.72206765	2.7989013	2.5794847	11.094863	10.136863	4	1	0.44444445	0.1	0	6	18	19	2	1	9	10	5	2	4	1	0.44444445	0.1	16	12	0	0	8.1462641	7.5604777	5.2798381	5.7949996	2.9915638	4.809401	3.1462643	5.5604777	4.536581	4.7152143	2.7392721	3.0701497	1.5504768	2.5773504	1.6498299	3.5605135	1	0	1	0	1.1619349	0.98571372	0.86488354	0.6982491	6	5	14.942115	9.7442207	4.6472468	2.2760367	-3.9014797	-11.468521	-2.9531686	-3.2829742	0.00023079	0.000135167	0	0	1.91E+10	2.68E+11	-3.7073209	-2.0331864	1.91E+10	2.68E+11	-22.375725	-11.72131	2.1983304	4.0835924	14.938221	6.7316403	11.049476	6.6674309	0.94831109	8.1855469	-0.81171149	-0.81704086	-0.47793251	-0.34146017	0.089774042	0.060865533	2.1380129	2.103482	-1.3635063	-1.3703308	-0.44385099	-0.22331063	0.054200001	0.1405925	2.0707667	2.1954825	-0.51269746	-0.4791854	-0.23950385	-0.18358403	0.20623049	0.16048983	2.3439405	2.3959639	0.38274732	0.041193821	6.3743968	1.9822016	10.205877	6.4323268	2.7650878	1.8845091	-3.9353192	1.4805064	-1.2645046	1.4805064	0.27830032	-1.6933185	0	0	1.9090978	4.2678919	3.4107523	4.040843	-0.99667877	0	4.8077769	14	11.788505	14	1.0621699	1	8.5977154	0	10	8.1000004	4.7603307	3.4082839	5.5308642	1.9911112	8.1884441	5.2554688	3.8015206	2.0894046	4.3267159	1.1643749	3.112854	1.09808	5	2	4	2	0	0	-3.36373	1.145	0.64273	-2.11092	0.97624999	3.5351949	-52217.012	-38732.316	-222191.5	-180127.56	-185.01578	-20.58934	-11.05977	-9.59478	11.05977	9.59478	0.68911999	-0.18227001	3.308836	4.0626645	0	0.36866552	0.35455284	0.88493556	0.68002295	0	6	0	1	4	1	0	0	1.5287807	0.94060105	-1.5287807	-0.94060105	0.18089668	0.26552799	0.21668693	0.38895503	25.762857	15.004698	7.4113464	17.061544	17.238026	0	0	17.238026	20.648346	12.949531	29.416998	0	0	0	8.701313	33.211121	0	36.764713	0	0	0	0	0	27.133842	13.566921	22.186199	6.6511192	0.37295863	0.78243309	0.3660678	0.59163827	0.31116956	0.13262282	0.6270414	0.21756692	0.63393217	0.40836176	0.3158718	0.084944107	59.113544	119.2801	58.021355	90.193871	49.320042	20.21804	99.385384	33.167572	100.47758	62.253799	50.065342	12.949531	0.5	0.40000001	1	0.66666669	1.1180958	3.375421	-47726.57	-35571.645	-218537.23	-176212.33	-189.25925	-22.473249	-9.9783897	-9.6924801	9.9783897	9.6924801	0.722	-0.080159999	750.3999	640.38373	245.51512	223.19135	589.32837	428.07513	665.95624	629.50098	260.33844	270.05072	389.70755	357.47525	100.35391	12.857742	158.49893	152.44768	158.49893	152.44768	3	3	0	0	2.2583735	2.1766391	0	1	0	0.1	-0.73689997	1.09392	32.897186	32.897186	15.490929	5.2587838	51.706402	0	50.770454	0	0	30.233366	0	0	0	0	0	70.572739	37.736813	0	0	33.326015	3.2481	3.9696901	47.724434	23.862217	0	0	50.770454	0	3.9819686	6.37115	32.897186	32.897186	37.736813	70.572739	15.490929	5.2587838	0	33.326015	1.7454439	1.934359	1.2053995	1.6966461	1.0798464	0.39260253	100.62	43.09	0.68007702	0.72192812	4.1699252	4.321928	2.5111432	2.1508632	6.2897353	6.3392239	158.49893	152.44768	170.11539	193.57848	126.625	137.125	161.85645	161.5265	0	13.566921	0	17.742489	38.31654	97.059509	29.416998	12.949531	72.01017	31.30941	1.8778496	5.5076456	0.027155692	0.24896024	3.2949085	2.9334712	2.9729669	2.1369221	2.3023713	1.086759	1.4035535	0.48707041	0.77377725	0.22500554	0.31723797	0.093774132	0.077457294	0.036886763	0.031051176	0.007750335	195.5	443.75	103.375	248.5	70.125	188.625	52.375	166.875	39.25	143.125	26.25	116.875	11.25	61.25	2.125	27.125	0.5	0.5	7.5828753	0.5	7.5	0.70710677	0.70710677	0.70710677	0.5	0.5	1.118034	0.5	-2.0447967	-2.1767681	-1.8003248	-2.1647606	-1.7949545	-2.1616585	-7.8708463	-6.4895892	-7.6972055	-6.4377151	-7.5388541	-6.4141817	1.1712255	1.1453627	291.75	130.75	370	146.5	284.75	86.625	136.5	33.875	60.75	14.375	24.75	6.375	6.625	2.75	2.25	0.5	1.0017825	0.11398277	0.49880669	0.046441946	1.4688252	1.0956171	1.375146	0.9639799	1.2909509	1.0772038	1.7982686	1.3586004	2.2258976	1.5964013	2.6284389	1.5651569	3.246686	0.63523316	2.5675299	0.51671469	0.36211377	0.77928686	0.56286919	2.1253989	0.64170009	3.1520483	0.6111635	3.8580523	0.74766243	4.4489665	1.0671606	5.0633683	2.6336448	5.224546	4.2226515	5.0328765	1.212149	1.2822367	266.9845	279.39459	323.625	358.25	852.75	679.625	630.75	359.25	381.75	157.5	167.75	56	70.25	21.5	26.125	7.75	6.625	2.75	2.25	0.5	561	548.875	260.75	212.75	97	70.875	31.25	22.125	9.5	7.125	1.375	1.375	0	0	147.12999	135.166	136	114	9	12	40	46
L-Glutamic acid	3-methylbenzamide	No	OP	O=C(O)C(N)CCC(=O)O	O=C(N)c1cc(C)ccc1	3.3428826	3.3975573	-51995.66	-38642.844	-223294.67	-178162.97	-199.96776	-23.237789	-10.38411	-9.6496096	10.38411	9.6496096	0.78592998	-0.17439	19.109137	21.983137	315.99655	320.50458	315.99655	320.50458	0	1	0	1	2	0	4	0	5	1	0	6	19	19	5	1	10	2	10	10	3	7	32.571659	28.181297	1.7142978	1.4832262	5	8	0	0	0	9	9	0	1	1	4	1	0	0	0	3.3270686	2.3725212	-2.5276494	-2.2890062	-0.51661867	-0.57894164	0.44800958	0.6277042	2.5791686	2.2538128	-2.7298291	-2.459646	-0.47954121	-0.47437739	0.39326218	0.69100052	2.536978	2.3759024	-2.302597	-1.992982	-0.30410931	-0.43203786	0.58211863	0.77357233	2.7989013	2.564034	11.094863	10.136863	4	1	0.44444445	0.1	0	6	18	19	2	1	9	10	5	2	4	1	0.44444445	0.1	16	12	0	0	8.1462641	7.5604777	5.2798381	5.7949996	2.9915638	4.809401	3.1462643	5.5604777	4.536581	4.6983771	2.7392721	3.0641665	1.5504768	2.5713673	1.6498299	3.5436769	1	0	1	0	1.1619349	0.96289223	0.86488354	0.6982491	6	5	14.942115	1.9848717	4.6472468	2.1835983	-3.9014797	-15.04337	-2.9531686	-9.5909004	0.00023079	6.37E-15	0	0	1.91E+10	6.33E+11	-3.7073209	-3.3202224	1.91E+10	6.33E+11	-22.375725	-12.476346	2.1983304	3.9855051	14.938221	5.2123423	11.049476	5.4066691	0.94831109	5.4524698	-0.81171149	-0.81707257	-0.47793251	-0.36714935	0.089774042	0.069303557	2.1380129	2.090143	-1.3635063	-1.3703432	-0.44385099	-0.24521233	0.054200001	0.1510638	2.0707667	2.1883729	-0.51269746	-0.47907156	-0.23950385	-0.20004645	0.20623049	0.17579947	2.3439405	2.3837216	0.38274732	0.015019448	6.3743968	1.9816669	10.205877	6.4235063	2.7650878	1.8736858	-3.9353192	1.4830941	-1.2645046	1.4830941	0.27830032	-1.6928421	0	0	1.9090978	4.2678924	3.4107523	4.040843	-0.99667877	0	4.8077769	14	11.788505	14	1.0621699	1	8.5977154	0	10	8.1000004	4.7603307	3.4082839	5.5308642	2.2857144	8.1884441	5.2554688	3.8015206	2.0894046	4.3267159	1.336655	3.112854	1.09808	5	2	4	2	0	0	-3.36373	1.184	0.64273	-2.11092	0.97624999	3.4425669	-52217.012	-38729.516	-222191.5	-177262.45	-185.01578	-17.79425	-11.05977	-9.6228704	11.05977	9.6228704	0.68911999	-0.39816001	3.308836	4.0589261	0	0.36866552	0.26342458	0.88493556	0.74091768	0	6	0	1	4	1	0	0	1.5287807	0.93862975	-1.5287807	-0.93862975	0.18089668	0.26582408	0.21668693	0.38977951	25.762857	15.004698	7.4113464	17.061544	17.238026	0	0	17.238026	20.648346	12.949531	29.416998	0	0	0	8.701313	45.466026	0	24.509808	0	0	0	0	0	27.133842	13.566921	22.186199	6.6511192	0.37295863	0.78243309	0.3660678	0.59163827	0.31116956	0.13262282	0.6270414	0.21756692	0.63393217	0.40836176	0.3158718	0.084944107	59.113544	119.2801	58.021355	90.193871	49.320042	20.21804	99.385384	33.167572	100.47758	62.253799	50.065342	12.949531	0.5	0.40000001	1	0.66666669	1.1180958	3.3851993	-47726.57	-35572.828	-218537.23	-173424.64	-189.25925	-23.6556	-9.9783897	-9.6903696	9.9783897	9.6903696	0.722	-0.31608999	750.3999	729.42969	245.51512	191.73344	589.32837	539.27649	665.95624	727.84949	260.33844	213.15866	389.70755	514.69073	100.35391	1.5803201	158.49893	152.44768	158.49893	152.44768	3	3	0	0	2.2583735	2.3230469	0	1	0	0.1	-0.73689997	1.09392	32.897186	32.897186	15.490929	5.2587838	51.706402	0	50.770454	0	0	30.233366	0	0	0	0	0	70.572739	37.736813	0	0	33.326015	3.2481	3.9696901	47.724434	23.862217	0	0	50.770454	0	3.9819686	6.37115	32.897186	32.897186	37.736813	70.572739	15.490929	5.2587838	0	33.326015	1.7454439	2.343612	1.2053995	1.432463	1.0798464	0.28721869	100.62	43.09	0.68007702	0.72192812	4.1699252	4.321928	2.5111432	2.2245147	6.2897353	6.3255587	158.49893	152.44768	170.11539	193.57848	126.625	140.375	161.85645	162.81767	0	13.566921	0	17.742489	38.31654	97.059509	29.416998	12.949531	72.01017	31.30941	1.8778496	5.8931985	0.027155692	0.22512236	3.2949085	2.9285431	2.9729669	2.0772357	2.3023713	1.1664014	1.4035535	0.48307699	0.77377725	0.22631633	0.31723797	0.091122448	0.077457294	0.037723511	0.031051176	0.002318737	195.5	439.625	103.375	255.25	70.125	194	52.375	170.875	39.25	147	26.25	104	11.25	58.375	2.125	31.875	0.5	6.5	7.5828753	0.5	7.5	6.5192022	0.70710677	0.5	0.5	0.5	1.118034	1	-2.0447967	-2.0950401	-1.8003248	-2.0781298	-1.7949545	-2.0758641	-7.8708463	-6.4584117	-7.6972055	-6.4049492	-7.5388541	-5.9722304	1.1712255	1.1572834	291.75	135.125	370	145.375	284.75	101.75	136.5	38.5	60.75	16.25	24.75	7.25	6.625	3	2.25	0.25	1.0017825	0.11340206	0.49880669	0.045354791	1.4688252	1.1332322	1.375146	1.0308877	1.2909509	1.256081	1.7982686	1.5414611	2.2258976	1.802081	2.6284389	1.5866282	3.246686	0.74815756	2.5675299	0.46073383	0.36211377	0.91160041	0.56286919	2.3083344	0.64170009	3.3034763	0.6111635	4.1188235	0.74766243	4.6437812	1.0671606	5.2100401	2.6336448	5.532908	4.2226515	5.4720721	1.212149	1.2791324	266.9845	286.81549	323.625	366.875	852.75	691.75	630.75	368.375	381.75	167.5	167.75	57.375	70.25	22	26.125	7.75	6.625	3	2.25	0.25	561	556.625	260.75	223	97	65.75	31.25	18.875	9.5	5.75	1.375	0.5	0	0	147.12999	135.166	136	117	9	11	40	46
L-Glutamic acid	4-methylbenzamide	No	OP	O=C(O)C(N)CCC(=O)O	O=C(N)c1ccc(C)cc1	3.3428826	3.805017	-51995.66	-38643.016	-223294.67	-177404.09	-199.96776	-23.245331	-10.38411	-9.65347	10.38411	9.65347	0.78592998	-0.21768001	19.109137	21.983137	315.99655	321.11249	315.99655	321.11249	0	1	0	1	2	0	4	0	5	1	0	6	19	19	5	1	10	2	10	10	3	7	32.571659	28.181297	1.7142978	1.4832262	5	8	0	0	0	9	9	0	1	1	4	1	0	0	0	3.3270686	2.3101141	-2.5276494	-2.2873402	-0.51661867	-0.64700824	0.44800958	0.69764048	2.5791686	2.2483799	-2.7298291	-2.4589057	-0.47954121	-0.53807992	0.39326218	0.69487619	2.536978	2.3756328	-2.302597	-1.9910978	-0.30410931	-0.47558349	0.58211863	0.85431087	2.7989013	2.5595021	11.094863	10.136863	4	1	0.44444445	0.1	0	6	18	19	2	1	9	10	5	2	4	1	0.44444445	0.1	16	12	0	0	8.1462641	7.5604777	5.2798381	5.7949996	2.9915638	4.809401	3.1462643	5.5604777	4.536581	4.6983771	2.7392721	3.0641665	1.5504768	2.5713673	1.6498299	3.5436769	1	0	1	0	1.1619349	0.96289223	0.86488354	0.6982491	6	6	14.942115	1.7620943	4.6472468	2.2089384	-3.9014797	-15.279956	-2.9531686	-9.8216419	0.00023079	4.26E-14	0	0	1.91E+10	3.92E+09	-3.7073209	-1.7270333	1.91E+10	3.92E+09	-22.375725	-12.511865	2.1983304	3.9617312	14.938221	5.1879759	11.049476	5.4130669	0.94831109	5.4583135	-0.81171149	-0.8170014	-0.47793251	-0.38691753	0.089774042	0.080421023	2.1380129	2.0835216	-1.3635063	-1.3703294	-0.44385099	-0.26386139	0.054200001	0.16445385	2.0707667	2.1845284	-0.51269746	-0.47882202	-0.23950385	-0.21605732	0.20623049	0.19305076	2.3439405	2.3775785	0.38274732	0.013499177	6.3743968	1.9816463	10.205877	6.4246197	2.7650878	1.8747274	-3.9353192	1.4827996	-1.2645046	1.4827996	0.27830032	-1.6924021	0	0	1.9090978	4.2678924	3.4107523	4.040843	-0.99667877	0	4.8077769	14	11.788505	14	1.0621699	1	8.5977154	0	10	8.1000004	4.7603307	3.4082839	5.5308642	2.2857144	8.1884441	5.2554688	3.8015206	2.0894046	4.3267159	1.336655	3.112854	1.09808	5	2	4	2	0	0	-3.36373	1.147	0.64273	-2.11092	0.97624999	3.4966872	-52217.012	-38729.77	-222191.5	-176482.55	-185.01578	-18.04668	-11.05977	-9.6500702	11.05977	9.6500702	0.68911999	-0.46908	3.308836	4.0589261	0	0.36866552	0.17617375	0.88493556	0.82792163	0	6	0	1	4	1	0	0	1.5287807	0.93841612	-1.5287807	-0.93841612	0.18089668	0.26587591	0.21668693	0.38986835	25.762857	15.004698	7.4113464	17.061544	17.238026	0	0	17.238026	20.648346	12.949531	29.416998	0	0	0	8.701313	43.257484	0	26.718348	0	0	0	0	0	27.133842	13.566921	22.186199	6.6511192	0.37295863	0.78243309	0.3660678	0.59163827	0.31116956	0.13262282	0.6270414	0.21756692	0.63393217	0.40836176	0.3158718	0.084944107	59.113544	119.2801	58.021355	90.193871	49.320042	20.21804	99.385384	33.167572	100.47758	62.253799	50.065342	12.949531	0.5	0.5	1	1	1.1180958	3.7616386	-47726.57	-35572.949	-218537.23	-172734.45	-189.25925	-23.77895	-9.9783897	-9.6449203	9.9783897	9.6449203	0.722	-0.34959999	750.3999	773.29382	245.51512	135.95567	589.32837	638.9184	665.95624	771.71356	260.33844	253.41277	389.70755	518.30072	100.35391	1.5803201	158.49893	152.44768	158.49893	152.44768	3	3	0	0	2.2583735	2.3918753	0	1	0	0.1	-0.73689997	1.09392	32.897186	32.897186	15.490929	5.2587838	51.706402	0	50.770454	0	0	30.233366	0	0	0	0	0	70.572739	37.736813	0	0	33.326015	3.2481	3.9696901	47.724434	23.862217	0	0	50.770454	0	3.9819686	6.37115	32.897186	32.897186	37.736813	70.572739	15.490929	5.2587838	0	33.326015	1.7454439	2.4720409	1.2053995	1.3010706	1.0798464	0.28721645	100.62	43.09	0.68007702	0.72192812	4.1699252	4.321928	2.5111432	2.3442218	6.2897353	6.3056221	158.49893	152.44768	170.11539	193.57848	126.625	140.375	161.85645	162.1768	0	13.566921	0	17.742489	38.31654	97.059509	29.416998	12.949531	72.01017	31.30941	1.8778496	6.2479401	0.027155692	0.23329835	3.2949085	2.9396281	2.9729669	2.1289504	2.3023713	1.164983	1.4035535	0.48218927	0.77377725	0.22758242	0.31723797	0.094376348	0.077457294	0.038869463	0.031051176	0.003747573	195.5	446.5	103.375	259.75	70.125	195.75	52.375	173.25	39.25	152.875	26.25	114.625	11.25	67.75	2.125	36	0.5	2.0615528	7.5828753	0.5	7.5	1.5811388	0.70710677	0.5	0.5	0.5	1.118034	0.70710677	-2.0447967	-2.0697124	-1.8003248	-2.0691376	-1.7949545	-2.0578001	-7.8708463	-6.3207417	-7.6972055	-6.2385993	-7.5388541	-5.9944386	1.1712255	1.162964	291.75	143.25	370	150.625	284.75	99.875	136.5	36.75	60.75	16.125	24.75	8	6.625	3.25	2.25	0.25	1.0017825	0.11302682	0.49880669	0.05050505	1.4688252	1.1418591	1.375146	1.1099908	1.2909509	1.4421363	1.7982686	1.7202605	2.2258976	1.9524918	2.6284389	1.4032946	3.246686	0.52573556	2.5675299	0.54823792	0.36211377	0.93121225	0.56286919	2.3865438	0.64170009	3.502857	0.6111635	4.3332839	0.74766243	4.8114443	1.0671606	5.4735327	2.6336448	5.5899043	4.2226515	5.3257923	1.212149	1.26926	266.9845	286.58432	323.625	363.75	852.75	701.375	630.75	377.625	381.75	166.125	167.75	56.375	70.25	22.125	26.125	8.75	6.625	3.25	2.25	0.25	561	558.125	260.75	227	97	66.25	31.25	19.625	9.5	6	1.375	0.75	0	0	147.12999	135.166	136	120	9	11	40	46
Nicotinic acid	2-nitrobenzoic acid	Yes	OP	O=C(O)c1cnccc1	O=[N+]([O-])c1c(C(=O)O)cccc1	3.0532367	6.3540125	-38852.559	-56506.293	-153810.73	-253935.31	-57.534939	-56.293678	-10.41899	-10.89665	10.41899	10.89665	-0.82119	-1.31308	16.597965	19.961966	283.59033	315.18402	283.59033	315.18402	1	1	1	1	0	0	0	0	3	2	6	6	14	17	2	2	5	4	9	12	5	7	24.183554	30.225744	1.7273967	1.7779849	6	7	0	0	0	5	5	0	1	1	2	4	0	0	0	2.2906082	2.5854459	-2.1082251	-2.1301708	-0.602422	-0.58933073	0.67330587	0.65857124	2.1486189	2.2703171	-2.1069605	-2.1223109	-0.52581239	-0.50704771	0.73113877	0.7210108	2.1927481	2.3255181	-1.8127911	-1.8805166	-0.4437243	-0.43030608	0.80172598	0.7895571	2.4353344	2.5042048	7.7440348	7.6800351	1	2	0.11111111	0.16666667	6	6	14	17	1	2	9	12	1	1	1	2	0.11111111	0.16666667	7	9	0	0	6.6902347	9.1378279	4.6120768	5.9285731	3.309401	3.809401	3.9831276	4.5604777	4.3045306	5.6258979	2.4381456	3.0938363	1.4940169	2.0773504	2.1498299	2.9831634	0	0	0	0	1.0943199	1.2310865	0.79981369	0.89415747	5	5	6.8252406	20.702192	3.5588603	7.2294078	-13.815405	-14.847375	-8.2030735	-1.4736782	6.43E-15	0.000189208	0	0	1.75E+13	1.69E+12	-1.757696	-4.4527168	1.75E+13	1.69E+12	-13.577454	-14.593345	4.8374667	3.2006845	11.028571	18.743385	6.6319876	11.745589	5.6123314	13.373696	-0.74393076	-0.72897232	-0.4466292	-0.46389544	0.14464548	0.12072768	1.8860688	2.0788631	-0.85420048	-0.85474324	-0.35519421	-0.31031492	0.19518203	0.18724751	1.9413732	2.1476982	-0.40433091	-0.49113667	-0.22745392	-0.21994182	0.23895784	0.23353656	2.1641028	2.3203974	0	0.030673778	4.2051477	5.0317793	5.223218	5.4978933	2.3372505	2.5286608	0.36937088	1.2734691	0.66366661	1.5423065	-1.1994917	-2.0915129	0	0	4.2110958	5.4038501	3.3045428	4.1094437	-0.98941857	-0.99922603	5.0289755	3.8890491	10.662715	14	1.0665716	1.0063382	3.5724137	4.2709265	7.1111112	10.083333	3.2396693	4.296875	2	2.4930749	4.6048775	6.7430162	1.9658833	2.7548637	1.1377991	1.5457405	1.0058502	1.5480075	3	5	1	1	0	0	0.34999999	1.516	-0.096139997	-2.14451	3.0992768	5.8332024	-38954.039	-56673.402	-153417.78	-252318.98	-58.596489	-48.662449	-10.13499	-10.63893	10.13499	10.63893	-0.83222997	-1.2446899	3.3054912	3.9593544	1	0.23834459	0.50363976	0.76165539	0.56691289	6	6	1	1	1	2	0	0	0.93815309	1.2613411	-0.93815309	-1.2613411	0.3120023	0.23611037	0.34904024	0.25950474	33.491833	12.254904	19.270084	21.089579	0	2.2085397	0	0	10.324173	10.324173	14.708499	21.408051	0	0	24.509808	12.254904	0	24.509808	0	0	0	0	0	19.249496	47.497971	7.7675405	7.7675405	0.59751678	0.4539279	0.39844009	0.57766032	0.20891385	0.34689355	0.40248325	0.54607213	0.60155988	0.42233968	0.19356941	0.19917855	77.271721	72.317734	51.526844	92.03022	27.017036	55.265511	52.049709	86.997734	77.794586	67.285248	25.032671	31.732224	0.40000001	0.40000001	0.66666669	0.66666669	2.9759812	6.0714993	-35453.691	-51663.715	-149043	-246172.5	-58.707218	-68.8899	-10.50336	-10.9046	10.50336	10.9046	-0.86044002	-1.28169	541.60614	852.42932	129.0889	414.6886	412.51724	466.78662	541.60614	823.38336	197.30675	384.44003	344.29938	436.20477	0	31.784515	129.32143	159.31546	129.32143	159.31546	3	3	0	1	2.0974584	2.2584734	1	1	0.44444445	0	0.7798	1.293	0	0	24.530994	14.83108	0	0	25.385227	76.320236	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	2.7567475	3.1196301	4.0055699	23.862217	30.947832	16.78553	0	25.385227	76.320236	3.185575	3.185575	0	2.7567475	69.71508	70.572739	7.7454643	7.7454643	0	0	2.0112195	1.9347379	1.2804022	1.6330873	0	0.33884865	50.189999	83.120003	0.7642045	0.65002245	4.1699252	4.5849624	2.1498685	2.2819316	6.0047355	6.8899331	129.32143	159.31546	153.92461	186.90221	112.5	135.75	136.80829	162.56578	5.6825762	0	0	0	74.424538	76.170105	14.708499	48.639549	32.816418	27.133842	3.3070178	4.733634	0.12466139	0.14361867	3.1530972	2.9683447	2.5719986	2.4274874	1.6554655	1.6398383	0.80170971	0.84196991	0.36061653	0.32915705	0.11177524	0.073528334	0.002333847	0.003252617	0	0	340.25	418.5	190.875	226.25	139.375	163.375	117.875	132.375	100.25	111.625	80.375	85.75	47.75	47.625	27.125	24.125	0.5	7.0887237	0.5	6.8738637	0.70710677	0.70710677	0.5	0.5	8.944272	0.70710677	8.9582367	0.5	-2.1003647	-2.2728889	-2.0639584	-2.2499936	-2.0527258	-2.2314031	-5.282989	-5.4909844	-5.1206675	-5.2129159	-4.9719095	-4.9392242	1.1482617	1.1661441	243.75	191.625	299.625	283	204	231.875	77.5	91.5	27.625	28.25	8.125	7	0.25	0.25	0	0	0.2044843	0.17750573	0.06892895	0.052880075	1.2223293	1.4815019	1.1438199	1.5059248	1.326102	1.6592076	1.5725712	2.1005094	1.7542367	2.3891401	1.587697	2.4459577	0.66949153	1.637305	0.64662075	0.90588033	0.58098698	0.45692596	1.1939826	1.4336166	1.6563478	2.0111544	1.9915111	2.5311062	2.0577304	3.0805688	2.5141923	4.1225567	4.991188	4.9418616	0	0	1.2103776	1.2744392	250.85149	291.3046	303.625	371.25	711.75	769.375	434.375	482.625	219.75	260	81	95.375	28.5	29	8.125	7	0.25	0.25	0	0	468	577.75	134.75	199.625	15.75	28.125	3.5	3.875	0.875	0.75	0	0	0	0	123.111	167.12	88	188	9	16	40	56
Nicotinic acid	3-nitrobenzoic acid	No	OP	O=C(O)c1cnccc1	O=[N+]([O-])c1cc(C(=O)O)ccc1	3.0532367	3.3179007	-38852.559	-56512.535	-153810.73	-246337.03	-57.534939	-62.5326	-10.41899	-10.97054	10.41899	10.97054	-0.82119	-1.46244	16.597965	19.961966	283.59033	319.88965	283.59033	319.88965	1	1	1	1	0	0	0	0	3	2	6	6	14	17	2	2	5	4	9	12	5	7	24.183554	30.225744	1.7273967	1.7779849	6	7	0	0	0	5	5	0	1	1	2	4	0	0	0	2.2906082	2.4419808	-2.1082251	-2.1325345	-0.602422	-0.60297489	0.67330587	0.66774911	2.1486189	2.246711	-2.1069605	-2.1157587	-0.52581239	-0.52026588	0.73113877	0.73094034	2.1927481	2.3240469	-1.8127911	-1.8773893	-0.4437243	-0.44095275	0.80172598	0.80073094	2.4353344	2.4975996	7.7440348	7.6800351	1	2	0.11111111	0.16666667	6	6	14	17	1	2	9	12	1	1	1	2	0.11111111	0.16666667	7	9	0	0	6.6902347	9.1378279	4.6120768	5.9285731	3.309401	3.809401	3.9831276	4.5604777	4.3045306	5.6090608	2.4381456	3.0878534	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0943199	1.2276951	0.79981369	0.89415747	5	6	6.8252406	30.820707	3.5588603	7.124001	-13.815405	2.9053838	-8.2030735	12.996028	6.43E-15	-1.11E-14	0	0	1.75E+13	5.45E+11	-1.757696	-3.4078498	1.75E+13	5.45E+11	-13.577454	-12.262068	4.8374667	3.0656977	11.028571	13.737476	6.6319876	7.6349802	5.6123314	10.090644	-0.74393076	-0.71262687	-0.4466292	-0.46935239	0.14464548	0.14153688	1.8860688	2.0649443	-0.85420048	-0.85437024	-0.35519421	-0.35036027	0.19518203	0.19577299	1.9413732	2.1428103	-0.40433091	-0.49121353	-0.22745392	-0.22698547	0.23895784	0.23925696	2.1641028	2.3130014	0	0	4.2051477	5.1219287	5.223218	5.8744531	2.3372505	2.9842839	0.36937088	1.1375784	0.66366661	1.4041466	-1.1994917	-2.000941	0	0	4.2110958	5.3978744	3.3045428	4.1086416	-0.98941857	-0.99786597	5.0289755	4.3301258	10.662715	14	1.0665716	1.0153724	3.5724137	3.6662633	7.1111112	10.083333	3.2396693	4.296875	2	2.7777777	4.6048775	6.7430162	1.9658833	2.7548637	1.1377991	1.7222602	1.0058502	1.5480075	3	5	1	1	0	0	0.34999999	1.5549999	-0.096139997	-2.14451	3.0992768	4.4463406	-38954.039	-56674.18	-153417.78	-244828.23	-58.596489	-49.441441	-10.13499	-10.68432	10.13499	10.68432	-0.83222997	-1.50894	3.3054912	3.955616	1	0.23834459	0.24543263	0.76165539	0.75456738	6	6	1	1	1	2	0	0	0.93815309	1.2066463	-0.93815309	-1.2066463	0.3120023	0.2415372	0.34904024	0.27140298	33.491833	24.509808	19.270084	23.298119	0	0	0	0	10.324173	10.324173	14.708499	21.408051	0	0	24.509808	12.254904	0	12.254904	0	0	0	0	0	19.249496	47.497971	7.7675405	7.7675405	0.59751678	0.4539279	0.39844009	0.50073808	0.20891385	0.34689355	0.40248325	0.54607213	0.60155988	0.49926195	0.19356941	0.19917855	77.271721	72.317734	51.526844	79.775314	27.017036	55.265511	52.049709	86.997734	77.794586	79.540146	25.032671	31.732224	0.40000001	0.5	0.66666669	1	2.9759812	3.3706806	-35453.691	-51668.234	-149043	-239102.72	-58.707218	-73.060822	-10.50336	-10.94373	10.50336	10.94373	-0.86044002	-1.4852	541.60614	1093.5754	129.0889	268.39908	412.51724	825.17633	541.60614	1093.5754	197.30675	271.76022	344.29938	821.81525	0	0	129.32143	159.31546	129.32143	159.31546	3	3	0	1	2.0974584	2.5580566	1	1	0.44444445	0.75	0.7798	1.293	0	0	24.530994	14.83108	0	0	25.385227	76.320236	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	2.7567475	3.1196301	4.0055699	23.862217	30.947832	16.78553	0	25.385227	76.320236	3.185575	3.185575	0	2.7567475	69.71508	70.572739	7.7454643	7.7454643	0	0	2.0112195	2.1152375	1.2804022	1.5793339	0	0	50.189999	83.120003	0.7642045	0.65002245	4.1699252	4.5849624	2.1498685	2.4735358	6.0047355	6.8644905	129.32143	159.31546	153.92461	186.90221	112.5	136.125	136.80829	163.06297	5.6825762	0	0	0	74.424538	76.170105	14.708499	48.639549	32.816418	27.133842	3.3070178	3.2753377	0.12466139	0.15226351	3.1530972	3.0238528	2.5719986	2.639766	1.6554655	1.9439275	0.80170971	0.7341072	0.36061653	0.31604984	0.11177524	0.10906146	0.002333847	0.020932784	0	0	340.25	460.25	190.875	262.625	139.375	185	117.875	146.25	100.25	118.5	80.375	93.625	47.75	66.875	27.125	44.75	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.5	0.5	8.944272	1	8.9582367	0.5	-2.1003647	-2.3460646	-2.0639584	-2.3408315	-2.0527258	-2.3273988	-5.282989	-5.8162389	-5.1206675	-5.7057824	-4.9719095	-5.6180167	1.1482617	1.1805353	243.75	219	299.625	314.375	204	246.375	77.5	82.875	27.625	28.75	8.125	10	0.25	1.875	0	0	0.2044843	0.15945946	0.06892895	0.068376072	1.2223293	0.70992792	1.1438199	0.65453178	1.326102	0.68254882	1.5725712	0.78135705	1.7542367	0.88077247	1.587697	0.78107303	0.66949153	0.51429343	0.64662075	0.61047041	0.58098698	0.27809304	1.1939826	0.56661576	1.6563478	0.93701535	1.9915111	1.9095407	2.0577304	2.6019382	2.5141923	3.4157531	4.991188	3.7768512	0	0	1.2103776	1.2615823	250.85149	296.15588	303.625	373.625	711.75	822.75	434.375	529.125	219.75	276.5	81	86.75	28.5	29.5	8.125	10	0.25	1.875	0	0	468	603.75	134.75	214.75	15.75	30.125	3.5	3.875	0.875	0.75	0	0	0	0	123.111	167.12	88	197	9	15	40	56
Nicotinic acid	4-nitrobenzoic acid	No	OP	O=C(O)c1cnccc1	O=[N+]([O-])c1ccc(C(=O)O)cc1	3.0532367	3.4239056	-38852.559	-56511.996	-153810.73	-244269.45	-57.534939	-61.994289	-10.41899	-10.89753	10.41899	10.89753	-0.82119	-1.73095	16.597965	19.961966	283.59033	321.18588	283.59033	321.18588	1	1	1	1	0	0	0	0	3	2	6	6	14	17	2	2	5	4	9	12	5	7	24.183554	30.225744	1.7273967	1.7779849	6	7	0	0	0	5	5	0	1	1	2	4	0	0	0	2.2906082	2.3313606	-2.1082251	-2.1332881	-0.602422	-0.61680239	0.67330587	0.68517178	2.1486189	2.2399044	-2.1069605	-2.1139612	-0.52581239	-0.52472401	0.73113877	0.75765908	2.1927481	2.3236077	-1.8127911	-1.8764277	-0.4437243	-0.4641057	0.80172598	0.82216877	2.4353344	2.4956498	7.7440348	7.6800351	1	2	0.11111111	0.16666667	6	6	14	17	1	2	9	12	1	1	1	2	0.11111111	0.16666667	7	9	0	0	6.6902347	9.1378279	4.6120768	5.9285731	3.309401	3.809401	3.9831276	4.5604777	4.3045306	5.6090608	2.4381456	3.0878534	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0943199	1.2154181	0.79981369	0.89415747	5	7	6.8252406	36.625065	3.5588603	7.1043973	-13.815405	9.0390482	-8.2030735	19.180468	6.43E-15	-2.77E-14	0	0	1.75E+13	1.97E+12	-1.757696	-4.0104113	1.75E+13	1.97E+12	-13.577454	-12.274323	4.8374667	3.1228781	11.028571	13.744118	6.6319876	7.2173209	5.6123314	10.14142	-0.74393076	-0.69639415	-0.4466292	-0.46420157	0.14464548	0.13456658	1.8860688	2.0592437	-0.85420048	-0.85413015	-0.35519421	-0.32735738	0.19518203	0.19468829	1.9413732	2.1402073	-0.40433091	-0.49112451	-0.22745392	-0.23003867	0.23895784	0.24034032	2.1641028	2.3093266	0	0	4.2051477	5.1395617	5.223218	5.9470911	2.3372505	3.0759397	0.36937088	1.1095557	0.66366661	1.3800148	-1.1994917	-1.9843236	0	0	4.2110958	5.401701	3.3045428	4.1091552	-0.98941857	-0.99738365	5.0289755	4.4188299	10.662715	14	1.0665716	1.0183356	3.5724137	3.5447857	7.1111112	10.083333	3.2396693	4.296875	2	2.7777777	4.6048775	6.7430162	1.9658833	2.7548637	1.1377991	1.7222602	1.0058502	1.5480075	3	5	1	1	0	0	0.34999999	1.518	-0.096139997	-2.14451	3.0992768	3.910464	-38954.039	-56675.496	-153417.78	-242876.14	-58.596489	-50.748821	-10.13499	-10.61972	10.13499	10.61972	-0.83222997	-1.43768	3.3054912	3.955616	1	0.23834459	0.13843702	0.76165539	0.86156297	6	6	1	1	1	2	0	0	0.93815309	1.1885309	-0.93815309	-1.1885309	0.3120023	0.24504295	0.34904024	0.27554139	33.491833	26.718348	19.270084	21.089579	0	0	0	0	10.324173	10.324173	14.708499	21.408051	0	0	24.509808	24.509808	0	0	0	0	0	0	0	19.249496	47.497971	7.7675405	7.7675405	0.59751678	0.4539279	0.39844009	0.50073808	0.20891385	0.34689355	0.40248325	0.54607213	0.60155988	0.49926195	0.19356941	0.19917855	77.271721	72.317734	51.526844	79.775314	27.017036	55.265511	52.049709	86.997734	77.794586	79.540146	25.032671	31.732224	0.40000001	0.42857143	0.66666669	0.75	2.9759812	3.7504435	-35453.691	-51667.707	-149043	-236947.09	-58.707218	-72.882149	-10.50336	-10.89008	10.50336	10.89008	-0.86044002	-1.69427	541.60614	1226.1533	129.0889	169.74501	412.51724	1056.4083	541.60614	1226.1533	197.30675	351.8157	344.29938	874.33759	0	0	129.32143	159.31546	129.32143	159.31546	3	4	0	0	2.0974584	2.708683	1	1	0.44444445	0	0.7798	1.293	0	0	24.530994	14.83108	0	0	25.385227	76.320236	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	2.7567475	3.1196301	4.0055699	23.862217	30.947832	16.78553	0	25.385227	76.320236	3.185575	3.185575	0	2.7567475	69.71508	70.572739	7.7454643	7.7454643	0	0	2.0112195	2.3501408	1.2804022	1.33769	0	0	50.189999	83.120003	0.7642045	0.65002245	4.1699252	4.5849624	2.1498685	2.6133058	6.0047355	6.8320513	129.32143	159.31546	153.92461	186.90221	112.5	137.5	136.80829	162.22215	5.6825762	0	0	0	74.424538	76.170105	14.708499	48.639549	32.816418	27.133842	3.3070178	2.8021433	0.12466139	0.17614825	3.1530972	3.0802639	2.5719986	2.7987235	1.6554655	2.2440007	0.80170971	0.69288176	0.36061653	0.25789443	0.11177524	0.047577064	0.002333847	0.005552572	0	0	340.25	448.5	190.875	259.125	139.375	182.75	117.875	138	100.25	103.375	80.375	81.375	47.75	62.375	27.125	46.625	0.5	0.5	0.5	0.5	0.70710677	1	0.5	1	8.944272	1.118034	8.9582367	0.5	-2.1003647	-2.3162749	-2.0639584	-2.3135495	-2.0527258	-2.3052547	-5.282989	-5.3163619	-5.1206675	-5.2465367	-4.9719095	-5.1376472	1.1482617	1.1819232	243.75	232.875	299.625	346.875	204	270.875	77.5	72.125	27.625	22.5	8.125	3.375	0.25	0.625	0	0	0.2044843	0.12859097	0.06892895	0.025362318	1.2223293	0.52892375	1.1438199	0.50073993	1.326102	0.42470616	1.5725712	0.30174422	1.7542367	0.28244919	1.587697	0.24912761	0.66949153	0.41721895	0.64662075	0.64258498	0.58098698	0.1815457	1.1939826	0.15522556	1.6563478	0.24244481	1.9915111	1.3889649	2.0577304	2.397295	2.5141923	4.231811	4.991188	6.3769078	0	0	1.2103776	1.2547381	250.85149	293.98566	303.625	368.875	711.75	843.625	434.375	569.875	219.75	295.5	81	76	28.5	23.5	8.125	3.5	0.25	0.625	0	0	468	610.75	134.75	223	15.75	24.625	3.5	3.875	0.875	1	0	0.125	0	0	123.111	167.12	88	206	9	15	40	56
Nicotinic acid	2-hydroxybenzoic acid	No	OP	O=C(O)c1cnccc1	O=C(O)c1c(O)cccc1	3.0532367	2.2092648	-38852.559	-44749.195	-153810.73	-188477.86	-57.534939	-113.93039	-10.41899	-9.4849396	10.41899	9.4849396	-0.82119	-0.57546002	16.597965	18.726757	283.59033	297.78552	283.59033	297.78552	1	1	1	1	0	0	0	0	3	3	6	6	14	16	2	3	5	6	9	10	5	6	24.183554	24.083853	1.7273967	1.5052408	6	7	0	0	0	5	6	0	1	0	2	3	0	0	0	2.2906082	2.4522195	-2.1082251	-2.1709793	-0.602422	-0.62934113	0.67330587	0.68945879	2.1486189	2.1936312	-2.1069605	-2.1012006	-0.52581239	-0.55085629	0.73113877	0.7430222	2.1927481	2.3323722	-1.8127911	-1.8643987	-0.4437243	-0.4516463	0.80172598	0.82462782	2.4353344	2.4917603	7.7440348	7.517242	1	1	0.11111111	0.1	6	6	14	16	1	1	9	10	1	1	1	1	0.11111111	0.1	7	9	0	0	6.6902347	7.5604777	4.6120768	5.1120768	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.7152143	2.4381456	2.728688	1.4940169	2.0773504	2.1498299	2.9831634	0	0	0	0	1.0943199	1.1161374	0.79981369	0.80527097	5	5	6.8252406	9.8512259	3.5588603	5.6355033	-13.815405	-14.146286	-8.2030735	-8.6827421	6.43E-15	9.16E-07	0	0	1.75E+13	2.94E+10	-1.757696	-2.8619123	1.75E+13	2.94E+10	-13.577454	-11.879991	4.8374667	3.4456532	11.028571	17.286829	6.6319876	9.4528112	5.6123314	5.4635439	-0.74393076	-0.75821775	-0.4466292	-0.48944166	0.14464548	0.15040919	1.8860688	1.9886007	-0.85420048	-0.85426527	-0.35519421	-0.35058248	0.19518203	0.1821873	1.9413732	2.1185956	-0.40433091	-0.42783704	-0.22745392	-0.23844305	0.23895784	0.25775439	2.1641028	2.2727766	0	0.017509794	4.2051477	3.0430934	5.223218	6.6146646	2.3372505	1.6588919	0.36937088	0.64015943	0.66366661	0.90837193	-1.1994917	-1.2585945	0	0	4.2110958	4.4170513	3.3045428	3.6347482	-0.98941857	-1.0069259	5.0289755	4.9767804	10.662715	14	1.0665716	1.1925596	3.5724137	2.792654	7.1111112	8.1000004	3.2396693	3.4082839	2	1.9911112	4.6048775	5.5951948	1.9658833	2.2441437	1.1377991	1.2599444	1.0058502	1.2556422	3	3	1	2	0	0	0.34999999	1.273	-0.096139997	-0.99233001	3.0992768	1.5429585	-38954.039	-44891.316	-153417.78	-187387.88	-58.596489	-114.00329	-10.13499	-9.2571297	10.13499	9.2571297	-0.83222997	-0.34658	3.3054912	3.5745182	0	0.23834459	0.34659702	0.76165539	0.69053531	6	6	1	1	1	1	0	0	0.93815309	1.1435173	-0.93815309	-1.1435173	0.3120023	0.25686762	0.34904024	0.31399009	33.491833	0	19.270084	27.728603	0	0	0	0	10.324173	20.648346	14.708499	14.708499	0	0	24.509808	24.509808	0	24.509808	0	0	0	0	0	19.249496	13.566921	7.7675405	15.535081	0.59751678	0.54351544	0.39844009	0.55324155	0.20891385	0.20609452	0.40248325	0.45648456	0.60155988	0.44675845	0.19356941	0.25039005	77.271721	76.748222	51.526844	78.12162	27.017036	29.102001	52.049709	64.458847	77.794586	63.085449	25.032671	35.356846	0.40000001	0.40000001	0.66666669	0.66666669	2.9759812	2.0402913	-35453.691	-41581.129	-149043	-184630.39	-58.707218	-112.35474	-10.50336	-9.3831501	10.50336	9.3831501	-0.86044002	-0.57612002	541.60614	630.51788	129.0889	214.55222	412.51724	427.45859	541.60614	619.02496	197.30675	249.78767	344.29938	367.12866	0	13.601581	129.32143	141.20706	129.32143	141.20706	3	3	0	0	2.0974584	2.1365707	1	1	0.44444445	0.69999999	0.7798	1.0904	0	25.385227	24.530994	7.7454643	0	0	25.385227	25.385227	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	5.2434282	3.1196301	3.5066099	23.862217	23.862217	16.78553	25.385227	25.385227	25.385227	3.185575	8.4290028	0	0	69.71508	70.572739	7.7454643	7.7454643	0	0	2.0112195	1.9955703	1.2804022	1.4570894	0	0.264063	50.189999	57.529999	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.1508632	6.0047355	6.3392239	129.32143	141.20706	153.92461	171.52238	112.5	123.75	136.80829	146.84282	5.6825762	0	0	0	74.424538	73.901039	14.708499	14.708499	32.816418	40.700764	3.3070178	4.1316624	0.12466139	0.12891091	3.1530972	3.0399685	2.5719986	2.3863378	1.6554655	1.3811328	0.80170971	0.76460892	0.36061653	0.37496516	0.11177524	0.10444269	0.002333847	0.003713427	0	0	340.25	369.625	190.875	202.75	139.375	151.75	117.875	131.625	100.25	114	80.375	93.375	47.75	50.625	27.125	21	0.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.5	8.944272	0.5	8.9582367	0.70710677	-2.1003647	-2.1349969	-2.0639584	-2.1030979	-2.0527258	-2.0548558	-5.282989	-5.5056005	-5.1206675	-5.1245027	-4.9719095	-5.0873437	1.1482617	1.1524351	243.75	216.375	299.625	266	204	181.875	77.5	79.125	27.625	29	8.125	7.75	0.25	0.375	0	0	0.2044843	0.19686985	0.06892895	0.05887939	1.2223293	1.4700758	1.1438199	1.4189216	1.326102	1.5765135	1.5725712	1.8721858	1.7542367	2.0826175	1.587697	1.9935706	0.66949153	1.0258491	0.64662075	0.1923407	0.58098698	0.5624491	1.1939826	1.5517383	1.6563478	2.2290576	1.9915111	2.5174792	2.0577304	2.5570891	2.5141923	3.3663187	4.991188	4.9499621	0	0	1.2103776	1.2391664	250.85149	265.80368	303.625	329.375	711.75	701.75	434.375	412.75	219.75	210.5	81	85.375	28.5	29.875	8.125	7.75	0.25	0.375	0	0	468	485.375	134.75	146.75	15.75	28.625	3.5	6.25	0.875	0.875	0	0	0	0	123.111	138.12199	88	114	9	12	40	46
Nicotinic acid	3-hydroxybenzoic acid	Yes	OP	O=C(O)c1cnccc1	O=C(O)c1cc(O)ccc1	3.0532367	2.8390241	-38852.559	-44746.445	-153810.73	-185038.89	-57.534939	-111.17833	-10.41899	-9.5076303	10.41899	9.5076303	-0.82119	-0.58082002	16.597965	18.726757	283.59033	299.6662	283.59033	299.6662	1	1	1	1	0	0	0	0	3	3	6	6	14	16	2	3	5	6	9	10	5	6	24.183554	24.083853	1.7273967	1.5052408	6	7	0	0	0	5	6	0	1	0	2	3	0	0	0	2.2906082	2.3725212	-2.1082251	-2.1706212	-0.602422	-0.63017851	0.67330587	0.6902262	2.1486189	2.1850998	-2.1069605	-2.1028779	-0.52581239	-0.55156702	0.73113877	0.75999343	2.1927481	2.3307672	-1.8127911	-1.8625317	-0.4437243	-0.46554083	0.80172598	0.82842892	2.4353344	2.4875474	7.7440348	7.517242	1	1	0.11111111	0.1	6	6	14	16	1	1	9	10	1	1	1	1	0.11111111	0.1	7	9	0	0	6.6902347	7.5604777	4.6120768	5.1120768	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.6983771	2.4381456	2.7227049	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0943199	1.0994786	0.79981369	0.80527097	5	5	6.8252406	2.8016026	3.5588603	5.4474435	-13.815405	-19.48101	-8.2030735	-14.115073	6.43E-15	5.48E-15	0	0	1.75E+13	9.16E+09	-1.757696	-3.4495621	1.75E+13	9.16E+09	-13.577454	-14.33236	4.8374667	3.3937416	11.028571	11.861645	6.6319876	8.075491	5.6123314	5.3659377	-0.74393076	-0.76410663	-0.4466292	-0.49608746	0.14464548	0.1732516	1.8860688	1.9832846	-0.85420048	-0.85417759	-0.35519421	-0.40398043	0.19518203	0.19417298	1.9413732	2.1149628	-0.40433091	-0.4296048	-0.22745392	-0.24104726	0.23895784	0.27034467	2.1641028	2.269201	0	0	4.2051477	3.1215293	5.223218	6.6013584	2.3372505	1.8601425	0.36937088	0.6070686	0.66366661	0.87450016	-1.1994917	-1.2297851	0	0	4.2110958	4.4001555	3.3045428	3.6324797	-0.98941857	-0.99912733	5.0289755	4.6395445	10.662715	14	1.0665716	1.0527486	3.5724137	3.2449009	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.6048775	5.5951948	1.9658833	2.2441437	1.1377991	1.4463648	1.0058502	1.2556422	3	3	1	2	0	0	0.34999999	1.312	-0.096139997	-0.99233001	3.0992768	2.723069	-38954.039	-44890.02	-153417.78	-184430.08	-58.596489	-112.70806	-10.13499	-9.2323599	10.13499	9.2323599	-0.83222997	-0.60861999	3.3054912	3.5707798	0	0.23834459	0.26277322	0.76165539	0.73722678	6	6	1	1	1	1	0	0	0.93815309	1.1050156	-0.93815309	-1.1050156	0.3120023	0.26363117	0.34904024	0.32561678	33.491833	2.2085397	19.270084	25.520063	0	0	0	0	10.324173	20.648346	14.708499	14.708499	0	0	24.509808	36.764713	0	12.254904	0	0	0	0	0	19.249496	13.566921	7.7675405	15.535081	0.59751678	0.54351544	0.39844009	0.55324155	0.20891385	0.20609452	0.40248325	0.45648456	0.60155988	0.44675845	0.19356941	0.25039005	77.271721	76.748222	51.526844	78.12162	27.017036	29.102001	52.049709	64.458847	77.794586	63.085449	25.032671	35.356846	0.40000001	0.40000001	0.66666669	0.66666669	2.9759812	2.7731206	-35453.691	-41579.406	-149043	-180683.84	-58.707218	-110.63077	-10.50336	-9.5241804	10.50336	9.5241804	-0.86044002	-0.59915	541.60614	723.80609	129.0889	190.19685	412.51724	533.60925	541.60614	723.80609	197.30675	208.28195	344.29938	515.52417	0	0	129.32143	141.20706	129.32143	141.20706	3	3	0	0	2.0974584	2.2891786	1	1	0.44444445	0	0.7798	1.0904	0	25.385227	24.530994	7.7454643	0	0	25.385227	25.385227	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	5.2434282	3.1196301	3.5066099	23.862217	23.862217	16.78553	25.385227	25.385227	25.385227	3.185575	8.4290028	0	0	69.71508	70.572739	7.7454643	7.7454643	0	0	2.0112195	2.1080084	1.2804022	1.4566977	0	0	50.189999	57.529999	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.2245147	6.0047355	6.3255587	129.32143	141.20706	153.92461	171.52238	112.5	125.625	136.80829	149.19888	5.6825762	0	0	0	74.424538	73.901039	14.708499	14.708499	32.816418	40.700764	3.3070178	3.5663154	0.12466139	0.13785452	3.1530972	3.062412	2.5719986	2.5383334	1.6554655	1.494061	0.80170971	0.70181119	0.36061653	0.34213299	0.11177524	0.10855518	0.002333847	0.005017896	0	0	340.25	377.75	190.875	215	139.375	155	117.875	130.5	100.25	110.5	80.375	90.875	47.75	56.125	27.125	29.125	0.5	0.5	0.5	6.5	0.70710677	6.5192022	0.5	0.5	8.944272	0.5	8.9582367	0.70710677	-2.1003647	-2.0596762	-2.0639584	-2.0423212	-2.0527258	-2.0259612	-5.282989	-5.46488	-5.1206675	-5.2530823	-4.9719095	-5.2429376	1.1482617	1.1661102	243.75	213	299.625	269.25	204	182.5	77.5	68.875	27.625	28	8.125	7.875	0.25	0.5	0	0	0.2044843	0.1967742	0.06892895	0.062260535	1.2223293	1.049677	1.1438199	0.97983366	1.326102	1.0842074	1.5725712	1.2758275	1.7542367	1.4623747	1.587697	1.4710184	0.66949153	0.8534463	0.64662075	0.56801653	0.58098698	0.44627661	1.1939826	1.108584	1.6563478	1.7599983	1.9915111	2.2664952	2.0577304	2.4883437	2.5141923	3.1609869	4.991188	5.3158832	0	0	1.2103776	1.2267995	250.85149	269.90964	303.625	331.125	711.75	721.125	434.375	435.125	219.75	210.125	81	76.5	28.5	30.5	8.125	8.125	0.25	0.5	0	0	468	508.125	134.75	165.875	15.75	27.625	3.5	7.625	0.875	2.5	0	0.25	0	0	123.111	138.12199	88	117	9	11	40	46
Nicotinic acid	4-hydroxybenzoic acid	No	OP	O=C(O)c1cnccc1	O=C(O)c1ccc(O)cc1	3.0532367	1.9462641	-38852.559	-44748.18	-153810.73	-184306.38	-57.534939	-112.91412	-10.41899	-9.60781	10.41899	9.60781	-0.82119	-0.48146999	16.597965	18.726757	283.59033	301.81879	283.59033	301.81879	1	1	1	1	0	0	0	0	3	3	6	6	14	16	2	3	5	6	9	10	5	6	24.183554	24.083853	1.7273967	1.5052408	6	7	0	0	0	5	6	0	1	0	2	3	0	0	0	2.2906082	2.3101141	-2.1082251	-2.1704814	-0.602422	-0.64125836	0.67330587	0.70453465	2.1486189	2.1825616	-2.1069605	-2.103312	-0.52581239	-0.53807992	0.73113877	0.80591482	2.1927481	2.3302937	-1.8127911	-1.8619499	-0.4437243	-0.49986199	0.80172598	0.85431087	2.4353344	2.4863067	7.7440348	7.517242	1	1	0.11111111	0.1	6	6	14	16	1	1	9	10	1	1	1	1	0.11111111	0.1	7	9	0	0	6.6902347	7.5604777	4.6120768	5.1120768	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.6983771	2.4381456	2.7227049	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0943199	1.0983857	0.79981369	0.80527097	5	6	6.8252406	6.2560349	3.5588603	5.5695858	-13.815405	-16.003515	-8.2030735	-10.624135	6.43E-15	7.13E-14	0	0	1.75E+13	1.45E+09	-1.757696	-2.6427453	1.75E+13	1.45E+09	-13.577454	-14.307468	4.8374667	3.3848412	11.028571	11.998507	6.6319876	7.9257431	5.6123314	5.3793807	-0.74393076	-0.76520085	-0.4466292	-0.49077448	0.14464548	0.15806064	1.8860688	1.9810377	-0.85420048	-0.85407144	-0.35519421	-0.3547875	0.19518203	0.16445385	1.9413732	2.1131144	-0.40433091	-0.4296844	-0.22745392	-0.23703328	0.23895784	0.25962123	2.1641028	2.2674515	0	0	4.2051477	3.1222901	5.223218	6.7117357	2.3372505	1.9519131	0.36937088	0.58162862	0.66366661	0.85147381	-1.1994917	-1.2127537	0	0	4.2110958	4.4138756	3.3045428	3.6343219	-0.98941857	-0.99062496	5.0289755	5.2714386	10.662715	14	1.0665716	1.1828648	3.5724137	2.3891377	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.6048775	5.5951948	1.9658833	2.2441437	1.1377991	1.4463648	1.0058502	1.2556422	3	3	1	2	0	0	0.34999999	1.275	-0.096139997	-0.99233001	3.0992768	1.9109356	-38954.039	-44891.781	-153417.78	-183665.55	-58.596489	-114.46594	-10.13499	-9.3487902	10.13499	9.3487902	-0.83222997	-0.53271002	3.3054912	3.5707798	0	0.23834459	0.17094104	0.76165539	0.82905895	6	6	1	1	1	1	0	0	0.93815309	1.1020565	-0.93815309	-1.1020565	0.3120023	0.26426756	0.34904024	0.32650965	33.491833	2.2085397	19.270084	25.520063	0	0	0	0	10.324173	20.648346	14.708499	14.708499	0	0	24.509808	49.019615	0	0	0	0	0	0	0	19.249496	13.566921	7.7675405	15.535081	0.59751678	0.54351544	0.39844009	0.55324155	0.20891385	0.20609452	0.40248325	0.45648456	0.60155988	0.44675845	0.19356941	0.25039005	77.271721	76.748222	51.526844	78.12162	27.017036	29.102001	52.049709	64.458847	77.794586	63.085449	25.032671	35.356846	0.40000001	0.5	0.66666669	1	2.9759812	1.9509354	-35453.691	-41580.711	-149043	-179973.73	-58.707218	-111.9367	-10.50336	-9.5935497	10.50336	9.5935497	-0.86044002	-0.49816	541.60614	772.58942	129.0889	132.06725	412.51724	640.52216	541.60614	772.58942	197.30675	231.91406	344.29938	540.67535	0	0	129.32143	141.20706	129.32143	141.20706	3	3	0	0	2.0974584	2.3650644	1	1	0.44444445	0.69999999	0.7798	1.0904	0	25.385227	24.530994	7.7454643	0	0	25.385227	25.385227	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	5.2434282	3.1196301	3.5066099	23.862217	23.862217	16.78553	25.385227	25.385227	25.385227	3.185575	8.4290028	0	0	69.71508	70.572739	7.7454643	7.7454643	0	0	2.0112195	2.2261798	1.2804022	1.3198532	0	0	50.189999	57.529999	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.3442218	6.0047355	6.3056221	129.32143	141.20706	153.92461	171.52238	112.5	125.75	136.80829	149.03252	5.6825762	0	0	0	74.424538	73.901039	14.708499	14.708499	32.816418	40.700764	3.3070178	2.4117165	0.12466139	0.15394704	3.1530972	3.1048694	2.5719986	2.7387249	1.6554655	1.6164911	0.80170971	0.68607146	0.36061653	0.28325644	0.11177524	0.068641849	0.002333847	0.004217042	0	0	340.25	368.75	190.875	213.5	139.375	153.625	117.875	125.25	100.25	101.625	80.375	81.25	47.75	55.25	27.125	31	0.5	0.5	0.5	6.5	0.70710677	6.5192022	0.5	1.118034	8.944272	1	8.9582367	0.5	-2.1003647	-2.0457997	-2.0639584	-2.0325243	-2.0527258	-2.0230308	-5.282989	-5.2618818	-5.1206675	-5.1788659	-4.9719095	-5.0612154	1.1482617	1.1655921	243.75	221.625	299.625	297.75	204	186	77.5	62.625	27.625	23	8.125	5.125	0.25	0.5	0	0	0.2044843	0.15947925	0.06892895	0.041916169	1.2223293	0.52295333	1.1438199	0.56555277	1.326102	0.60903949	1.5725712	0.61203992	1.7542367	0.68574673	1.587697	0.67236489	0.66949153	0.55517715	0.64662075	0.67586619	0.58098698	0.17141619	1.1939826	0.43332669	1.6563478	0.93094522	1.9915111	1.3895357	2.0577304	1.8079216	2.5141923	2.7622209	4.991188	5.6503105	0	0	1.2103776	1.2242482	250.85149	268.43005	303.625	328.625	711.75	732.625	434.375	462.625	219.75	214.125	81	70	28.5	24.5	8.125	5.25	0.25	0.5	0	0	468	511	134.75	164.875	15.75	28.125	3.5	7.375	0.875	1.5	0	0.125	0	0	123.111	138.12199	88	120	9	11	40	46
Nicotinic acid	2-fluorobenzoic acid	Yes	OP	O=C(O)c1cnccc1	Fc1c(C(=O)O)cccc1	3.0532367	3.5717735	-38852.559	-48221.813	-153810.73	-191094.77	-57.534939	-109.65884	-10.41899	-9.9384804	10.41899	9.9384804	-0.82119	-0.72428	16.597965	17.814964	283.59033	292.99442	283.59033	292.99442	1	1	1	1	0	0	0	0	3	2	6	6	14	15	2	2	5	4	9	10	5	7	24.183554	25.342234	1.7273967	1.6894822	6	7	0	0	1	5	5	0	1	0	2	2	0	0	0	2.2906082	2.4522195	-2.1082251	-2.1363075	-0.602422	-0.64855653	0.67330587	0.67737442	2.1486189	2.1923816	-2.1069605	-2.115344	-0.52581239	-0.52190381	0.73113877	0.78134865	2.1927481	2.2570982	-1.8127911	-1.8477132	-0.4437243	-0.46572989	0.80172598	0.83215553	2.4353344	2.4719689	7.7440348	7.6270351	1	1	0.11111111	0.1	6	6	14	15	1	1	9	10	1	1	1	1	0.11111111	0.1	7	8	0	0	6.6902347	7.5604777	4.6120768	5.0428276	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.7152143	2.4381456	2.6940634	1.4940169	2.0773504	2.1498299	2.9831634	0	0	0	0	1.0943199	1.1449479	0.79981369	0.84333068	5	5	6.8252406	9.7888842	3.5588603	5.6225281	-13.815405	-13.546141	-8.2030735	-5.9350109	6.43E-15	0.000302362	0	0	1.75E+13	1.16E+12	-1.757696	-2.1986952	1.75E+13	1.16E+12	-13.577454	-9.9654894	4.8374667	3.0358975	11.028571	13.035922	6.6319876	7.0651665	5.6123314	7.6111298	-0.74393076	-0.73418385	-0.4466292	-0.45513391	0.14464548	0.098670796	1.8860688	1.9634243	-0.85420048	-0.85425341	-0.35519421	-0.30614787	0.19518203	0.22882183	1.9413732	2.0450544	-0.40433091	-0.40479973	-0.22745392	-0.22427261	0.23895784	0.21918669	2.1641028	2.2342744	0	4.38E-08	4.2051477	2.5859711	5.223218	4.9909692	2.3372505	2.0728431	0.36937088	1.258094	0.66366661	1.5438982	-1.1994917	-1.7199037	0	0	4.2110958	4.3627906	3.3045428	3.4875305	-0.98941857	-0.99850035	5.0289755	4.1766448	10.662715	14	1.0665716	1.0113137	3.5724137	3.8765707	7.1111112	8.1000004	3.2396693	3.4082839	2	1.9911112	4.6048775	5.4760385	1.9658833	2.1897676	1.1377991	1.2263077	1.0058502	1.1991251	3	2	1	1	0	0	0.34999999	1.734	-0.096139997	-1.64926	3.0992768	3.7041655	-38954.039	-48182.938	-153417.78	-190225.47	-58.596489	-110.5838	-10.13499	-9.8157701	10.13499	9.8157701	-0.83222997	-0.76341999	3.3054912	3.5022712	0	0.23834459	0.35098252	0.76165539	0.64901757	6	6	1	1	1	1	0	0	0.93815309	0.98304206	-0.93815309	-0.98304206	0.3120023	0.29909348	0.34904024	0.33306968	33.491833	0	19.270084	19.270084	0	9.0208454	0	0	10.324173	10.324173	14.708499	14.708499	0	0	24.509808	24.509808	0	24.509808	0	0	0	0	11.908636	19.249496	13.566921	7.7675405	7.7675405	0.59751678	0.5701943	0.39844009	0.60671842	0.20891385	0.24518032	0.40248325	0.4298057	0.60155988	0.39328158	0.19356941	0.18462536	77.271721	77.310547	51.526844	82.262711	27.017036	33.243095	52.049709	58.275768	77.794586	53.323601	25.032671	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	2.9759812	3.5102615	-35453.691	-44598.461	-149043	-184929.5	-58.707218	-106.93041	-10.50336	-10.14955	10.50336	10.14955	-0.86044002	-0.79751003	541.60614	639.79236	129.0889	224.55592	412.51724	415.23648	541.60614	639.79236	197.30675	248.80649	344.29938	388.52008	0	2.4658139	129.32143	135.58632	129.32143	135.58632	3	3	0	0	2.0974584	2.1368809	1	1	0.44444445	0.69999999	0.7798	1.5239	0	0	24.530994	7.7454643	0	9.1210184	25.385227	25.385227	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	14.960114	3.1196301	3.3359301	23.862217	23.862217	16.78553	14.960114	25.385227	34.506245	3.185575	3.185575	0	0	69.71508	70.572739	7.7454643	7.7454643	0	0	2.0112195	2.0368905	1.2804022	1.3882616	0	0.000426387	50.189999	37.299999	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.1508632	6.0047355	6.3392239	129.32143	135.58632	153.92461	166.14241	112.5	122.375	136.80829	145.16074	5.6825762	0	0	0	74.424538	86.372002	14.708499	14.708499	32.816418	27.133842	3.3070178	5.1482549	0.12466139	0.18801424	3.1530972	3.005841	2.5719986	2.3081424	1.6554655	1.4474674	0.80170971	0.71343935	0.36061653	0.24446034	0.11177524	0.061988842	0.002333847	0.00883751	0	0	340.25	364.125	190.875	197.875	139.375	147.5	117.875	127.75	100.25	110.625	80.375	87.5	47.75	43.875	27.125	21.75	0.5	0.5	0.5	6.5192022	0.70710677	6.5383482	0.5	1.118034	8.944272	0.70710677	8.9582367	0.5	-2.1003647	-2.025424	-2.0639584	-2.0213542	-2.0527258	-2.0208437	-5.282989	-5.3025527	-5.1206675	-5.250453	-4.9719095	-5.1961884	1.1482617	1.1511935	243.75	192.75	299.625	256.875	204	178.25	77.5	66	27.625	19.5	8.125	4.625	0.25	0.75	0	0	0.2044843	0.13559322	0.06892895	0.036203522	1.2223293	1.5293995	1.1438199	1.4493333	1.326102	1.6374543	1.5725712	1.9597934	1.7542367	2.1422534	1.587697	2.0369756	0.66949153	0.94104624	0.64662075	0.77318722	0.58098698	0.54732639	1.1939826	1.6216826	1.6563478	2.2356074	1.9915111	2.8066139	2.0577304	3.5671251	2.5141923	4.6777091	4.991188	5.0500412	0	0	1.2103776	1.2318112	250.85149	261.80963	303.625	322.5	711.75	662.25	434.375	380.875	219.75	194.125	81	69.625	28.5	20	8.125	4.625	0.25	0.75	0	0	468	469.5	134.75	124	15.75	15.875	3.5	3.625	0.875	0.5	0	0	0	0	123.111	140.11299	88	114	9	12	40	46
Nicotinic acid	3-fluorobenzoic acid	No	OP	O=C(O)c1cnccc1	Fc1cc(C(=O)O)ccc1	3.0532367	2.7588096	-38852.559	-48224.105	-153810.73	-187610.88	-57.534939	-111.95262	-10.41899	-9.9506302	10.41899	9.9506302	-0.82119	-0.75435001	16.597965	17.814964	283.59033	296.91403	283.59033	296.91403	1	1	1	1	0	0	0	0	3	2	6	6	14	15	2	2	5	4	9	10	5	7	24.183554	25.342234	1.7273967	1.6894822	6	7	0	0	1	5	5	0	1	0	2	2	0	0	0	2.2906082	2.3725212	-2.1082251	-2.1381588	-0.602422	-0.65131921	0.67330587	0.67745996	2.1486189	2.1840715	-2.1069605	-2.1111095	-0.52581239	-0.52545899	0.73113877	0.79445976	2.1927481	2.2575018	-1.8127911	-1.8475949	-0.4437243	-0.4656294	0.80172598	0.83216125	2.4353344	2.4722297	7.7440348	7.6270351	1	1	0.11111111	0.1	6	6	14	15	1	1	9	10	1	1	1	1	0.11111111	0.1	7	8	0	0	6.6902347	7.5604777	4.6120768	5.0428276	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.6983771	2.4381456	2.6880803	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0943199	1.1472917	0.79981369	0.84333068	5	5	6.8252406	7.71557	3.5588603	5.5147858	-13.815405	-14.059291	-8.2030735	-8.6335773	6.43E-15	0.000625788	0	0	1.75E+13	7.35E+09	-1.757696	-2.6109505	1.75E+13	7.35E+09	-13.577454	-8.1731081	4.8374667	2.8957577	11.028571	10.782965	6.6319876	7.9379778	5.6123314	5.4257135	-0.74393076	-0.72163403	-0.4466292	-0.46268457	0.14464548	0.10673767	1.8860688	1.9602948	-0.85420048	-0.85412097	-0.35519421	-0.30538699	0.19518203	0.24338162	1.9413732	2.0452645	-0.40433091	-0.40541816	-0.22745392	-0.22428694	0.23895784	0.21918418	2.1641028	2.2343802	0	1.13E-07	4.2051477	2.6463332	5.223218	5.2190413	2.3372505	2.3515117	0.36937088	1.1821883	0.66366661	1.4543204	-1.1994917	-1.6537409	0	0	4.2110958	4.3519249	3.3045428	3.4860716	-0.98941857	-0.99716264	5.0289755	4.4541459	10.662715	14	1.0665716	1.0196649	3.5724137	3.4964387	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.6048775	5.4760385	1.9658833	2.1897676	1.1377991	1.4077512	1.0058502	1.1991251	3	2	1	1	0	0	0.34999999	1.773	-0.096139997	-1.64926	3.0992768	2.5570166	-38954.039	-48185.258	-153417.78	-186910.69	-58.596489	-112.90647	-10.13499	-9.8275404	10.13499	9.8275404	-0.83222997	-0.65065002	3.3054912	3.4985328	0	0.23834459	0.25354403	0.76165539	0.74645615	6	6	1	1	1	1	0	0	0.93815309	0.93940121	-0.93815309	-0.93940121	0.3120023	0.31011641	0.34904024	0.34861428	33.491833	2.2085397	19.270084	17.061544	0	9.0208454	0	0	10.324173	10.324173	14.708499	14.708499	0	0	24.509808	36.764713	0	12.254904	0	0	0	0	11.908636	19.249496	13.566921	7.7675405	7.7675405	0.59751678	0.5701943	0.39844009	0.60671842	0.20891385	0.24518032	0.40248325	0.4298057	0.60155988	0.39328158	0.19356941	0.18462536	77.271721	77.310547	51.526844	82.262711	27.017036	33.243095	52.049709	58.275768	77.794586	53.323601	25.032671	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	2.9759812	2.734513	-35453.691	-44600.344	-149043	-181687.03	-58.707218	-108.81251	-10.50336	-10.16468	10.50336	10.16468	-0.86044002	-0.82251	541.60614	743.23785	129.0889	188.4435	412.51724	554.79443	541.60614	743.23779	197.30675	343.15234	344.29938	398.17014	0	1.9153807	129.32143	135.58632	129.32143	135.58632	3	3	0	0	2.0974584	2.3031631	1	1	0.44444445	0	0.7798	1.5239	0	0	24.530994	7.7454643	0	9.1210184	25.385227	25.385227	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	14.960114	3.1196301	3.3359301	23.862217	23.862217	16.78553	14.960114	25.385227	34.506245	3.185575	3.185575	0	0	69.71508	70.572739	7.7454643	7.7454643	0	0	2.0112195	2.0484056	1.2804022	1.3794743	0	0.000688231	50.189999	37.299999	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.2245147	6.0047355	6.3255587	129.32143	135.58632	153.92461	166.14241	112.5	122.125	136.80829	146.39922	5.6825762	0	0	0	74.424538	86.372002	14.708499	14.708499	32.816418	27.133842	3.3070178	4.8538713	0.12466139	0.17197098	3.1530972	3.0586987	2.5719986	2.540555	1.6554655	1.7358768	0.80170971	0.68097872	0.36061653	0.22886795	0.11177524	0.065369934	0.002333847	0.000932172	0	0	340.25	337.125	190.875	185	139.375	133.125	117.875	111.875	100.25	92	80.375	73.5	47.75	41.125	27.125	23.625	0.5	0.5	0.5	6.5	0.70710677	6.5192022	0.5	0.5	8.944272	1	8.9582367	1.118034	-2.1003647	-2.0117712	-2.0639584	-2.0055261	-2.0527258	-2.0019245	-5.282989	-5.2233052	-5.1206675	-4.9830217	-4.9719095	-4.9325185	1.1482617	1.1562792	243.75	221.625	299.625	309.375	204	207.75	77.5	63.625	27.625	17.75	8.125	5.125	0.25	0.125	0	0	0.2044843	0.14178404	0.06892895	0.046927374	1.2223293	1.2022094	1.1438199	1.1247599	1.326102	1.3050123	1.5725712	1.5460664	1.7542367	1.6596867	1.587697	1.5717483	0.66949153	0.84843987	0.64662075	0.82332677	0.58098698	0.56060904	1.1939826	1.1239061	1.6563478	1.5259557	1.9915111	2.6362422	2.0577304	4.0091686	2.5141923	4.8239865	4.991188	5.6107435	0	0	1.2103776	1.2286075	250.85149	263.91666	303.625	324.25	711.75	693	434.375	436.25	219.75	221.625	81	67.625	28.5	18.875	8.125	5.25	0.25	0.125	0	0	468	471.375	134.75	126.875	15.75	13.875	3.5	4	0.875	1.125	0	0.125	0	0	123.111	140.11299	88	117	9	11	40	46
Nicotinic acid	4-fluorobenzoic acid	No	OP	O=C(O)c1cnccc1	Fc1ccc(C(=O)O)cc1	3.0532367	1.2798125	-38852.559	-48225.148	-153810.73	-186939	-57.534939	-112.99735	-10.41899	-10.03742	10.41899	10.03742	-0.82119	-0.77661997	16.597965	17.814964	283.59033	296.60992	283.59033	296.60992	1	1	1	1	0	0	0	0	3	2	6	6	14	15	2	2	5	4	9	10	5	7	24.183554	25.342234	1.7273967	1.6894822	6	7	0	0	1	5	5	0	1	0	2	2	0	0	0	2.2906082	2.3101141	-2.1082251	-2.1387479	-0.602422	-0.64731956	0.67330587	0.68122798	2.1486189	2.1815917	-2.1069605	-2.1100173	-0.52581239	-0.53844631	0.73113877	0.8084963	2.1927481	2.2576365	-1.8127911	-1.8475577	-0.4437243	-0.46555173	0.80172598	0.83218861	2.4353344	2.472306	7.7440348	7.6270351	1	1	0.11111111	0.1	6	6	14	15	1	1	9	10	1	1	1	1	0.11111111	0.1	7	8	0	0	6.6902347	7.5604777	4.6120768	5.0428276	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.6983771	2.4381456	2.6880803	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0943199	1.154381	0.79981369	0.84333068	5	6	6.8252406	13.501907	3.5588603	5.5992026	-13.815405	-8.1875992	-8.2030735	-2.7631946	6.43E-15	7.51E-05	0	0	1.75E+13	1.95E+10	-1.757696	-2.413111	1.75E+13	1.95E+10	-13.577454	-8.1007566	4.8374667	2.9608829	11.028571	10.824347	6.6319876	7.7049408	5.6123314	5.4244051	-0.74393076	-0.70597446	-0.4466292	-0.44709918	0.14464548	0.11224816	1.8860688	1.959313	-0.85420048	-0.85415035	-0.35519421	-0.31214628	0.19518203	0.22895479	1.9413732	2.0453751	-0.40433091	-0.40573141	-0.22745392	-0.22442247	0.23895784	0.21901943	2.1641028	2.2344239	0	1.48E-08	4.2051477	2.6693251	5.223218	5.285675	2.3372505	2.4476423	0.36937088	1.151463	0.66366661	1.4324014	-1.1994917	-1.6386769	0	0	4.2110958	4.3606024	3.3045428	3.4872365	-0.98941857	-0.9959709	5.0289755	4.6069608	10.662715	14	1.0665716	1.0265855	3.5724137	3.2873797	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.6048775	5.4760385	1.9658833	2.1897676	1.1377991	1.4077512	1.0058502	1.1991251	3	2	1	1	0	0	0.34999999	1.7359999	-0.096139997	-1.64926	3.0992768	1.2538329	-38954.039	-48184.191	-153417.78	-186299.98	-58.596489	-111.83905	-10.13499	-9.9239998	10.13499	9.9239998	-0.83222997	-0.90851998	3.3054912	3.4985328	0	0.23834459	0.16581666	0.76165539	0.83418334	6	6	1	1	1	1	0	0	0.93815309	0.93617487	-0.93815309	-0.93617487	0.3120023	0.31109351	0.34904024	0.34981659	33.491833	2.2085397	19.270084	17.061544	0	9.0208454	0	0	10.324173	10.324173	14.708499	14.708499	0	0	24.509808	49.019615	0	0	0	0	0	0	11.908636	19.249496	13.566921	7.7675405	7.7675405	0.59751678	0.5701943	0.39844009	0.60671842	0.20891385	0.24518032	0.40248325	0.4298057	0.60155988	0.39328158	0.19356941	0.18462536	77.271721	77.310547	51.526844	82.262711	27.017036	33.243095	52.049709	58.275768	77.794586	53.323601	25.032671	25.032671	0.40000001	0.5	0.66666669	1	2.9759812	1.2300187	-35453.691	-44600.992	-149043	-181037.22	-58.707218	-109.4613	-10.50336	-10.21745	10.50336	10.21745	-0.86044002	-0.82739002	541.60614	793.34906	129.0889	131.55049	412.51724	661.79858	541.60614	793.34906	197.30675	654.57642	344.29938	137.09248	0	1.6801511	129.32143	135.58632	129.32143	135.58632	3	3	0	0	2.0974584	2.3795397	1	1	0.44444445	0.69999999	0.7798	1.5239	0	0	24.530994	7.7454643	0	9.1210184	25.385227	25.385227	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	14.960114	3.1196301	3.3359301	23.862217	23.862217	16.78553	14.960114	25.385227	34.506245	3.185575	3.185575	0	0	69.71508	70.572739	7.7454643	7.7454643	0	0	2.0112195	2.062712	1.2804022	1.3615068	0	0.000251138	50.189999	37.299999	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.3442218	6.0047355	6.3056221	129.32143	135.58632	153.92461	166.14241	112.5	121.375	136.80829	146.41153	5.6825762	0	0	0	74.424538	86.372002	14.708499	14.708499	32.816418	27.133842	3.3070178	4.5199099	0.12466139	0.18479002	3.1530972	3.0801761	2.5719986	2.6882861	1.6554655	1.8111663	0.80170971	0.62099952	0.36061653	0.21466331	0.11177524	0.059320621	0.002333847	0.002844139	0	0	340.25	333.5	190.875	187.875	139.375	133.125	117.875	108	100.25	86	80.375	66.25	47.75	42.375	27.125	23.875	0.5	0.5	0.5	6.5	0.70710677	6.5192022	0.5	1.118034	8.944272	0.70710677	8.9582367	0.5	-2.1003647	-2.0114191	-2.0639584	-2.0016785	-2.0527258	-1.9963641	-5.282989	-5.1852365	-5.1206675	-5.075253	-4.9719095	-5.0715823	1.1482617	1.1588001	243.75	226.875	299.625	324.625	204	209.125	77.5	54.625	27.625	15.875	8.125	4.375	0.25	0.375	0	0	0.2044843	0.12769952	0.06892895	0.041666668	1.2223293	0.1317993	1.1438199	0.10576729	1.326102	0.16802034	1.5725712	0.12198638	1.7542367	0.1343191	1.587697	0.21387638	0.66949153	0.53024578	0.64662075	0.9152056	0.58098698	0.52898407	1.1939826	0.60130906	1.6563478	0.93889904	1.9915111	2.8003414	2.0577304	4.4373584	2.5141923	5.1800461	4.991188	5.7185602	0	0	1.2103776	1.2230924	250.85149	263.26709	303.625	322	711.75	701.25	434.375	453.625	219.75	223	81	58.375	28.5	17	8.125	4.5	0.25	0.375	0	0	468	474.375	134.75	129	15.75	13.875	3.5	3.75	0.875	1.125	0	0.125	0	0	123.111	140.11299	88	120	9	11	40	46
Nicotinic acid	2-aminobenzoic acid	Yes	OP	O=C(O)c1cnccc1	O=C(O)c1c(N)cccc1	3.0532367	1.8702676	-38852.559	-42454.48	-153810.73	-185919.45	-57.534939	-72.664513	-10.41899	-8.6809797	10.41899	8.6809797	-0.82119	-0.24627	16.597965	19.691551	283.59033	305.10773	283.59033	305.10773	1	1	1	1	0	0	0	0	3	2	6	6	14	17	2	3	5	5	9	10	5	6	24.183554	28.183899	1.7273967	1.6578765	6	7	0	0	0	5	7	0	1	1	2	2	0	0	0	2.2906082	2.4522195	-2.1082251	-2.2257819	-0.602422	-0.59424585	0.67330587	0.65435815	2.1486189	2.2051375	-2.1069605	-2.3451076	-0.52581239	-0.50715613	0.73113877	0.72391689	2.1927481	2.3097734	-1.8127911	-1.8886629	-0.4437243	-0.43132955	0.80172598	0.78920317	2.4353344	2.5302718	7.7440348	7.950449	1	1	0.11111111	0.1	6	6	14	17	1	1	9	10	1	2	1	1	0.11111111	0.1	7	10	0	0	6.6902347	7.5604777	4.6120768	5.2422132	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.7152143	2.4381456	2.7937562	1.4940169	2.0773504	2.1498299	2.9831634	0	0	0	0	1.0943199	1.0713906	0.79981369	0.77186263	5	5	6.8252406	11.882461	3.5588603	5.2541871	-13.815405	-12.142561	-8.2030735	-7.1354923	6.43E-15	7.66E-05	0	0	1.75E+13	1.76E+12	-1.757696	-1.5653607	1.75E+13	1.76E+12	-13.577454	-13.181899	4.8374667	4.1367579	11.028571	15.999376	6.6319876	9.6269312	5.6123314	5.0070691	-0.74393076	-0.80815661	-0.4466292	-0.44099873	0.14464548	0.11981144	1.8860688	2.0233982	-0.85420048	-1.3344121	-0.35519421	-0.31003183	0.19518203	0.18864295	1.9413732	2.1306241	-0.40433091	-0.40645686	-0.22745392	-0.22021709	0.23895784	0.22727992	2.1641028	2.3249345	0	0.018886067	4.2051477	3.1770711	5.223218	7.2799649	2.3372505	1.1760571	0.36937088	0.36359277	0.66366661	0.62380129	-1.1994917	-1.1724628	0	0	4.2110958	4.4804263	3.3045428	3.7950916	-0.98941857	-0.98924792	5.0289755	5.0361872	10.662715	14	1.0665716	1.061231	3.5724137	2.7022099	7.1111112	8.1000004	3.2396693	3.4082839	2	1.9911112	4.6048775	5.2554688	1.9658833	2.0894046	1.1377991	1.1643749	1.0058502	1.09808	3	3	1	3	0	0	0.34999999	0.90899998	-0.096139997	-1.07516	3.0992768	1.8446927	-38954.039	-42564.742	-153417.78	-184861.63	-58.596489	-66.260918	-10.13499	-9.1402903	10.13499	9.1402903	-0.83222997	-0.21468	3.3054912	3.7460229	0	0.23834459	0.35185105	0.76165539	0.68967968	6	6	1	1	1	1	0	0	0.93815309	1.1003499	-0.93815309	-1.1003499	0.3120023	0.26604795	0.34904024	0.29758841	33.491833	6.6995511	19.270084	19.270084	0	17.238026	0	0	10.324173	10.324173	14.708499	14.708499	0	0	24.509808	24.509808	0	24.509808	0	0	0	0	0	19.249496	13.566921	7.7675405	14.418659	0.59751678	0.63497496	0.39844009	0.53017259	0.20891385	0.19267774	0.40248325	0.36502501	0.60155988	0.46982741	0.19356941	0.17234728	77.271721	92.22728	51.526844	77.005196	27.017036	27.98558	52.049709	53.018253	77.794586	68.240334	25.032671	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	2.9759812	1.567044	-35453.691	-38905.734	-149043	-180499.42	-58.707218	-67.67437	-10.50336	-8.8607302	10.50336	8.8607302	-0.86044002	-0.31031001	541.60614	637.51495	129.0889	219.74718	412.51724	430.73666	541.60614	624.54602	197.30675	270.51535	344.29938	351.68195	0	15.31763	129.32143	145.24553	129.32143	145.24553	3	3	0	0	2.0974584	2.1560869	1	1	0.44444445	0.69999999	0.7798	0.96700001	0	32.897186	24.530994	7.7454643	0	0	25.385227	25.385227	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	2.7567475	3.1196301	3.7813699	23.862217	23.862217	16.78553	0	25.385227	25.385227	3.185575	3.185575	0	2.7567475	69.71508	103.46992	7.7454643	7.7454643	0	0	2.0112195	1.9412261	1.2804022	1.6122683	0	0.26677608	50.189999	63.32	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.1508632	6.0047355	6.3392239	129.32143	145.24553	153.92461	177.67151	112.5	128	136.80829	152.8701	5.6825762	0	0	17.742489	74.424538	72.142067	14.708499	14.708499	32.816418	44.876331	3.3070178	4.5642428	0.12466139	0.1270265	3.1530972	3.0349832	2.5719986	2.4157138	1.6554655	1.4106352	0.80170971	0.73106235	0.36061653	0.38597935	0.11177524	0.11208623	0.002333847	0.003856244	0	0	340.25	381.5	190.875	213.125	139.375	156.25	117.875	133.625	100.25	114.875	80.375	93	47.75	49.5	27.125	21.625	0.5	0.5	0.5	1.8708287	0.70710677	1.6583124	0.5	0.5	8.944272	0.5	8.9582367	0.70710677	-2.1003647	-2.1963334	-2.0639584	-2.1713998	-2.0527258	-2.1259847	-5.282989	-5.2711887	-5.1206675	-5.0976734	-4.9719095	-5.0094485	1.1482617	1.1555315	243.75	150	299.625	182.75	204	131.5	77.5	60.5	27.625	25.75	8.125	7.375	0.25	0.375	0	0	0.2044843	0.2032	0.06892895	0.061739944	1.2223293	1.4094908	1.1438199	1.2912601	1.326102	1.4732922	1.5725712	1.7919354	1.7542367	2.0148771	1.587697	1.9865204	0.66949153	1.0077485	0.64662075	0.26915452	0.58098698	0.61110789	1.1939826	1.5868884	1.6563478	2.2980375	1.9915111	2.7796276	2.0577304	3.0924757	2.5141923	3.7266517	4.991188	4.9489498	0	0	1.2103776	1.2451557	250.85149	270.54849	303.625	336.875	711.75	713.125	434.375	425.5	219.75	210.625	81	82.625	28.5	31.75	8.125	8.25	0.25	0.375	0	0	468	563.125	134.75	242.75	15.75	79.125	3.5	22.125	0.875	6	0	0.875	0	0	123.111	137.138	88	114	9	12	40	46
Nicotinic acid	3-aminobenzoic acid	No	OP	O=C(O)c1cnccc1	O=C(O)c1cc(N)ccc1	3.0532367	2.8235953	-38852.559	-42450.945	-153810.73	-182610.55	-57.534939	-69.129768	-10.41899	-8.8744297	10.41899	8.8744297	-0.82119	-0.37266001	16.597965	19.691551	283.59033	307.95233	283.59033	307.95233	1	1	1	1	0	0	0	0	3	2	6	6	14	17	2	3	5	5	9	10	5	6	24.183554	28.183899	1.7273967	1.6578765	6	7	0	0	0	5	7	0	1	1	2	2	0	0	0	2.2906082	2.3725212	-2.1082251	-2.2243841	-0.602422	-0.60842574	0.67330587	0.6635344	2.1486189	2.194077	-2.1069605	-2.3323245	-0.52581239	-0.52041966	0.73113877	0.7329824	2.1927481	2.3085787	-1.8127911	-1.8851075	-0.4437243	-0.44178835	0.80172598	0.80050927	2.4353344	2.5197377	7.7440348	7.950449	1	1	0.11111111	0.1	6	6	14	17	1	1	9	10	1	2	1	1	0.11111111	0.1	7	10	0	0	6.6902347	7.5604777	4.6120768	5.2422132	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.6983771	2.4381456	2.7877734	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0943199	1.0630852	0.79981369	0.77186263	5	5	6.8252406	-3.5188699	3.5588603	5.1283588	-13.815405	-25.130825	-8.2030735	-19.734068	6.43E-15	-1.07E-14	0	0	1.75E+13	3.93E+11	-1.757696	-2.1319139	1.75E+13	3.93E+11	-13.577454	-13.772816	4.8374667	3.9759228	11.028571	13.154058	6.6319876	7.1109176	5.6123314	5.3967566	-0.74393076	-0.81248587	-0.4466292	-0.45185375	0.14464548	0.13860972	1.8860688	2.0153043	-0.85420048	-1.334286	-0.35519421	-0.35029814	0.19518203	0.19603482	1.9413732	2.1265452	-0.40433091	-0.40850979	-0.22745392	-0.2271615	0.23895784	0.23892207	2.1641028	2.3171277	0	0	4.2051477	3.269845	5.223218	6.923811	2.3372505	1.3208628	0.36937088	0.40784252	0.66366661	0.67444617	-1.1994917	-1.1955163	0	0	4.2110958	4.4573636	3.3045428	3.7919948	-0.98941857	-0.99421871	5.0289755	4.7645416	10.662715	14	1.0665716	1.0361959	3.5724137	3.0721152	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.6048775	5.2554688	1.9658833	2.0894046	1.1377991	1.336655	1.0058502	1.09808	3	3	1	3	0	0	0.34999999	0.94800001	-0.096139997	-1.07516	3.0992768	1.6595087	-38954.039	-42565.363	-153417.78	-181809.77	-58.596489	-66.88147	-10.13499	-9.0825996	10.13499	9.0825996	-0.83222997	-0.25091001	3.3054912	3.7422845	0	0.23834459	0.25764006	0.76165539	0.74235994	6	6	1	1	1	1	0	0	0.93815309	1.0728149	-0.93815309	-1.0728149	0.3120023	0.27151474	0.34904024	0.30526143	33.491833	8.9080906	19.270084	17.061544	0	17.238026	0	0	10.324173	10.324173	14.708499	14.708499	0	0	24.509808	36.764713	0	12.254904	0	0	0	0	0	19.249496	13.566921	7.7675405	14.418659	0.59751678	0.63497496	0.39844009	0.53017259	0.20891385	0.19267774	0.40248325	0.36502501	0.60155988	0.46982741	0.19356941	0.17234728	77.271721	92.22728	51.526844	77.005196	27.017036	27.98558	52.049709	53.018253	77.794586	68.240334	25.032671	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	2.9759812	2.4577556	-35453.691	-38906.242	-149043	-177505.06	-58.707218	-68.182098	-10.50336	-8.90376	10.50336	8.90376	-0.86044002	-0.47222999	541.60614	726.69794	129.0889	187.2265	412.51724	539.47144	541.60614	726.69794	197.30675	211.38631	344.29938	515.31165	0	0	129.32143	145.24553	129.32143	145.24553	3	3	0	0	2.0974584	2.3019617	1	1	0.44444445	0	0.7798	0.96700001	0	32.897186	24.530994	7.7454643	0	0	25.385227	25.385227	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	2.7567475	3.1196301	3.7813699	23.862217	23.862217	16.78553	0	25.385227	25.385227	3.185575	3.185575	0	2.7567475	69.71508	103.46992	7.7454643	7.7454643	0	0	2.0112195	2.1958089	1.2804022	1.4683417	0	0	50.189999	63.32	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.2245147	6.0047355	6.3255587	129.32143	145.24553	153.92461	177.67151	112.5	129	136.80829	156.02254	5.6825762	0	0	17.742489	74.424538	72.142067	14.708499	14.708499	32.816418	44.876331	3.3070178	3.5392623	0.12466139	0.1304931	3.1530972	3.0948782	2.5719986	2.6385663	1.6554655	1.6105855	0.80170971	0.72747195	0.36061653	0.33414441	0.11177524	0.088530593	0.002333847	0.007518175	0	0	340.25	387.375	190.875	222	139.375	156.75	117.875	130.75	100.25	111.5	80.375	90.375	47.75	60.875	27.125	34.5	0.5	0.5	0.5	6.5	0.70710677	6.5192022	0.5	1.118034	8.944272	0.5	8.9582367	1.2247449	-2.1003647	-2.1110818	-2.0639584	-2.084789	-2.0527258	-2.0673547	-5.282989	-5.3455315	-5.1206675	-5.1439247	-4.9719095	-5.1188793	1.1482617	1.1644319	243.75	161.375	299.625	195.375	204	140.375	77.5	53	27.625	20.375	8.125	6	0.25	0.625	0	0	0.2044843	0.18181819	0.06892895	0.052581262	1.2223293	1.0307541	1.1438199	0.97279978	1.326102	1.031307	1.5725712	1.2106674	1.7542367	1.3224846	1.587697	1.2855564	0.66949153	0.8422876	0.64662075	0.79268152	0.58098698	0.50145614	1.1939826	1.0152763	1.6563478	1.606954	1.9915111	2.1374953	2.0577304	2.5181036	2.5141923	3.5447412	4.991188	5.3354154	0	0	1.2103776	1.2380788	250.85149	273.71036	303.625	338.875	711.75	758.625	434.375	464.875	219.75	224.125	81	79.875	28.5	28.5	8.125	6.875	0.25	0.625	0	0	468	597.25	134.75	269.5	15.75	83.75	3.5	26.875	0.875	8.125	0	0.875	0	0	123.111	137.138	88	117	9	11	40	46
Nicotinic acid	4-aminobenzoic acid	Yes	OP	O=C(O)c1cnccc1	O=C(O)c1ccc(N)cc1	3.0532367	4.0504847	-38852.559	-42452.867	-153810.73	-181920.14	-57.534939	-70.638008	-10.41899	-8.9059801	10.41899	8.9059801	-0.82119	-0.25279999	16.597965	19.691551	283.59033	308.88821	283.59033	308.88821	1	1	1	1	0	0	0	0	3	2	6	6	14	17	2	3	5	5	9	10	5	6	24.183554	28.183899	1.7273967	1.6578765	6	7	0	0	0	5	7	0	1	1	2	2	0	0	0	2.2906082	2.3101141	-2.1082251	-2.223964	-0.602422	-0.62573951	0.67330587	0.67825997	2.1486189	2.1908302	-2.1069605	-2.3297117	-0.52581239	-0.52494848	0.73113877	0.75860375	2.1927481	2.308213	-1.8127911	-1.8840221	-0.4437243	-0.46451047	0.80172598	0.82201415	2.4353344	2.5166364	7.7440348	7.950449	1	1	0.11111111	0.1	6	6	14	17	1	1	9	10	1	2	1	1	0.11111111	0.1	7	10	0	0	6.6902347	7.5604777	4.6120768	5.2422132	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.6983771	2.4381456	2.7877734	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0943199	1.045857	0.79981369	0.77186263	5	6	6.8252406	0.019747263	3.5588603	5.1323423	-13.815405	-21.753401	-8.2030735	-16.358482	6.43E-15	-1.91E-14	0	0	1.75E+13	2.09E+12	-1.757696	-2.5087388	1.75E+13	2.09E+12	-13.577454	-13.870193	4.8374667	3.9932096	11.028571	12.997119	6.6319876	7.2526774	5.6123314	5.3949175	-0.74393076	-0.81289911	-0.4466292	-0.45636684	0.14464548	0.13205342	1.8860688	2.0114808	-0.85420048	-1.3342681	-0.35519421	-0.32696947	0.19518203	0.19589595	1.9413732	2.1242905	-0.40433091	-0.40779942	-0.22745392	-0.23028746	0.23895784	0.2393512	2.1641028	2.3133037	0	0	4.2051477	3.2420282	5.223218	7.2391391	2.3372505	1.4276567	0.36937088	0.33934745	0.66366661	0.60905409	-1.1994917	-1.1538885	0	0	4.2110958	4.4764018	3.3045428	3.7945511	-0.98941857	-0.98533946	5.0289755	5.172564	10.662715	14	1.0665716	1.0794569	3.5724137	2.5173626	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.6048775	5.2554688	1.9658833	2.0894046	1.1377991	1.336655	1.0058502	1.09808	3	3	1	3	0	0	0.34999999	0.91100001	-0.096139997	-1.07516	3.0992768	3.0173845	-38954.039	-42564.711	-153417.78	-181238.53	-58.596489	-66.230087	-10.13499	-9.1469202	10.13499	9.1469202	-0.83222997	-0.47637001	3.3054912	3.7422845	1	0.23834459	0.17291833	0.76165539	0.82708168	6	6	1	1	1	1	0	0	0.93815309	1.0707543	-0.93815309	-1.0707543	0.3120023	0.27199236	0.34904024	0.30584934	33.491833	8.9080906	19.270084	17.061544	0	17.238026	0	0	10.324173	10.324173	14.708499	14.708499	0	0	24.509808	49.019615	0	0	0	0	0	0	0	19.249496	13.566921	7.7675405	14.418659	0.59751678	0.63497496	0.39844009	0.53017259	0.20891385	0.19267774	0.40248325	0.36502501	0.60155988	0.46982741	0.19356941	0.17234728	77.271721	92.22728	51.526844	77.005196	27.017036	27.98558	52.049709	53.018253	77.794586	68.240334	25.032671	25.032671	0.40000001	0.5	0.66666669	1	2.9759812	3.2461085	-35453.691	-38907.234	-149043	-176835.44	-58.707218	-69.177269	-10.50336	-8.9711599	10.50336	8.9711599	-0.86044002	-0.45027	541.60614	770.69543	129.0889	133.26738	412.51724	637.42804	541.60614	770.69543	197.30675	234.86349	344.29938	535.83197	0	0	129.32143	145.24553	129.32143	145.24553	3	3	0	0	2.0974584	2.3706229	1	1	0.44444445	0.69999999	0.7798	0.96700001	0	32.897186	24.530994	7.7454643	0	0	25.385227	25.385227	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	2.7567475	3.1196301	3.7813699	23.862217	23.862217	16.78553	0	25.385227	25.385227	3.185575	3.185575	0	2.7567475	69.71508	103.46992	7.7454643	7.7454643	0	0	2.0112195	2.3353014	1.2804022	1.3196912	0	0	50.189999	63.32	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.3442218	6.0047355	6.3056221	129.32143	145.24553	153.92461	177.67151	112.5	131.125	136.80829	155.002	5.6825762	0	0	17.742489	74.424538	72.142067	14.708499	14.708499	32.816418	44.876331	3.3070178	2.3384914	0.12466139	0.150443	3.1530972	3.1309018	2.5719986	2.8100748	1.6554655	1.6948563	0.80170971	0.69907188	0.36061653	0.2994253	0.11177524	0.047826093	0.002333847	0.005983073	0	0	340.25	383.625	190.875	223	139.375	158.25	117.875	128.125	100.25	103.25	80.375	85.625	47.75	60.75	27.125	36.5	0.5	0.5	0.5	6.5192022	0.70710677	6.5	0.5	1	8.944272	1.118034	8.9582367	0.5	-2.1003647	-2.0921612	-2.0639584	-2.0799642	-2.0527258	-2.0517123	-5.282989	-5.3155527	-5.1206675	-5.2474322	-4.9719095	-5.1388597	1.1482617	1.1727194	243.75	165.875	299.625	216.5	204	146.125	77.5	46.875	27.625	17	8.125	2.25	0.25	0.625	0	0	0.2044843	0.16192733	0.06892895	0.027317073	1.2223293	0.69692993	1.1438199	0.73060381	1.326102	0.748124	1.5725712	0.79286695	1.7542367	0.80904996	1.587697	0.83284754	0.66949153	0.77597016	0.64662075	0.7875818	0.58098698	0.17122865	1.1939826	0.14983687	1.6563478	0.59652144	1.9915111	1.2198519	2.0577304	1.5963459	2.5141923	3.8181264	4.991188	5.6351671	0	0	1.2103776	1.2235585	250.85149	273.07642	303.625	334.125	711.75	771.875	434.375	490.125	219.75	226.875	81	73.25	28.5	25.625	8.125	3.5	0.25	0.625	0	0	468	606	134.75	273.625	15.75	80.75	3.5	26.375	0.875	8.625	0	1.25	0	0	123.111	137.138	88	120	9	11	40	46
Nicotinic acid	2-methoxybenzoic acid	No	OP	O=C(O)c1cnccc1	O=C(O)c1c(OC)cccc1	3.0532367	3.1574333	-38852.559	-48324.402	-153810.73	-221177.33	-57.534939	-102.34621	-10.41899	-9.3670101	10.41899	9.3670101	-0.82119	-0.38256001	16.597965	21.820345	283.59033	327.28217	283.59033	327.28217	1	1	1	1	0	0	0	0	3	3	6	6	14	19	2	2	5	5	9	11	5	7	24.183554	27.955736	1.7273967	1.4713545	6	8	0	0	0	5	8	0	1	0	2	3	0	0	0	2.2906082	2.4881821	-2.1082251	-2.2511232	-0.602422	-0.62891197	0.67330587	0.63345999	2.1486189	2.2366581	-2.1069605	-2.2597575	-0.52581239	-0.55017483	0.73113877	0.73633301	2.1927481	2.3484578	-1.8127911	-1.9703829	-0.4437243	-0.44316489	0.80172598	0.81056511	2.4353344	2.5265718	7.7440348	11.619656	1	2	0.11111111	0.18181819	6	6	14	19	1	1	9	11	1	2	1	2	0.11111111	0.18181819	7	12	0	0	6.6902347	8.2675848	4.6120768	6.0731111	3.309401	4.809401	3.9831276	5.5604777	4.3045306	5.2532187	2.4381456	3.1174536	1.4940169	2.0773504	2.1498299	2.9831634	0	0	0	0	1.0943199	1.063979	0.79981369	0.76807731	5	5	6.8252406	23.69462	3.5588603	5.4289856	-13.815405	-6.9940023	-8.2030735	7.835784	6.43E-15	3.23E-14	0	0	1.75E+13	3.05E+09	-1.757696	-4.1448755	1.75E+13	3.05E+09	-13.577454	-12.710287	4.8374667	3.426358	11.028571	20.13913	6.6319876	7.0034924	5.6123314	14.829786	-0.74393076	-0.78573012	-0.4466292	-0.45487303	0.14464548	0.062414531	1.8860688	2.0656576	-0.85420048	-0.88776058	-0.35519421	-0.34250471	0.19518203	0.15613264	1.9413732	2.1825528	-0.40433091	-0.48360059	-0.22745392	-0.21768676	0.23895784	0.17267431	2.1641028	2.3459651	0	0.019303005	4.2051477	3.1315875	5.223218	5.8998499	2.3372505	3.0536287	0.36937088	1.0414505	0.66366661	1.3450027	-1.1994917	-1.6396352	0	0	4.2110958	4.4173875	3.3045428	4.089179	-0.98941857	-0.99641997	5.0289755	4.5554442	10.662715	14	1.0665716	1.0240217	3.5724137	3.3578286	7.1111112	9.090909	3.2396693	4.1326532	2	2.2145329	4.6048775	6.5231295	1.9658833	2.8546913	1.1377991	1.4780163	1.0058502	1.6928656	3	3	1	1	0	0	0.34999999	1.5369999	-0.096139997	-1.40466	3.0992768	2.7926965	-38954.039	-48481.934	-153417.78	-220130.25	-58.596489	-101.58044	-10.13499	-9.2286301	10.13499	9.2286301	-0.83222997	-0.48047	3.3054912	4.0857267	0	0.23834459	0.44416329	0.76165539	0.56017053	6	6	1	1	1	2	0	0	0.93815309	1.1313336	-0.93815309	-1.1313336	0.3120023	0.25964084	0.34904024	0.30683586	33.491833	24.997658	19.270084	40.524761	0	0	0	0	10.324173	10.324173	14.708499	14.708499	0	0	24.509808	24.509808	0	24.509808	0	0	0	0	0	19.249496	13.566921	7.7675405	10.271297	0.59751678	0.7009362	0.39844009	0.44585112	0.20891385	0.14587718	0.40248325	0.2990638	0.60155988	0.55414891	0.19356941	0.1531866	77.271721	114.54204	51.526844	72.857834	27.017036	23.838217	52.049709	48.870888	77.794586	90.555092	25.032671	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	2.9759812	2.856827	-35453.691	-45012.008	-149043	-216300.42	-58.707218	-100.15726	-10.50336	-9.4291296	10.50336	9.4291296	-0.86044002	-0.45504001	541.60614	791.20441	129.0889	350.66409	412.51724	442.25107	541.60614	789.49365	197.30675	415.52991	344.29938	373.84937	0	1.8251319	129.32143	163.41292	129.32143	163.41292	3	3	0	0	2.0974584	2.2803936	1	1	0.44444445	0.72727275	0.7798	1.3934	0	10.999887	24.530994	7.7454643	0	0	25.385227	25.385227	27.047791	27.047791	0	35.383869	0	0	69.71508	70.572739	0	0	0	5.2434282	3.1196301	3.9953301	23.862217	23.862217	16.78553	10.999887	25.385227	25.385227	3.185575	8.4290028	0	0	69.71508	70.572739	7.7454643	7.7454643	0	35.383869	2.0112195	2.0663366	1.2804022	1.7645204	0	0.28708699	50.189999	46.529999	0.7642045	0.68403846	4.1699252	4.4594316	2.1498685	2.2482128	6.0047355	6.6247077	129.32143	163.41292	153.92461	198.09073	112.5	143	136.80829	167.94308	5.6825762	2.503756	0	0	74.424538	109.55946	14.708499	14.708499	32.816418	29.637598	3.3070178	5.1111073	0.12466139	0.23003766	3.1530972	2.86061	2.5719986	2.0033534	1.6554655	1.1049311	0.80170971	0.47816193	0.36061653	0.23604259	0.11177524	0.089371555	0.002333847	0.009937301	0	0	340.25	464.25	190.875	261.25	139.375	199.75	117.875	179.25	100.25	160.375	80.375	122	47.75	64.25	27.125	31.75	0.5	0.5	0.5	2	0.70710677	1.5	0.5	0.5	8.944272	0.70710677	8.9582367	1.118034	-2.1003647	-2.1626208	-2.0639584	-2.1466377	-2.0527258	-2.1210837	-5.282989	-5.4193163	-5.1206675	-5.3647571	-4.9719095	-5.3303561	1.1482617	1.1698717	243.75	170.875	299.625	198.875	204	141.75	77.5	54.875	27.625	21.375	8.125	7.75	0.25	0.75	0	0	0.2044843	0.11138923	0.06892895	0.043235704	1.2223293	1.1539232	1.1438199	1.1115481	1.326102	1.2038478	1.5725712	1.4218197	1.7542367	1.6339142	1.587697	1.7205881	0.66949153	1.1415124	0.64662075	0.51193792	0.58098698	0.57301962	1.1939826	1.9471911	1.6563478	3.0087571	1.9915111	3.6416967	2.0577304	3.9495811	2.5141923	4.3131318	4.991188	5.1684556	0	0	1.2103776	1.2708062	250.85149	292.4325	303.625	371.625	711.75	679.375	434.375	343.25	219.75	160.625	81	58.375	28.5	22.25	8.125	7.75	0.25	0.75	0	0	468	508.5	134.75	144.375	15.75	18.875	3.5	3.5	0.875	0.875	0	0	0	0	123.111	152.149	88	150	9	14	40	50
Nicotinic acid	3-methoxybenzoic acid	No	OP	O=C(O)c1cnccc1	O=C(O)c1cc(OC)ccc1	3.0532367	2.1607454	-38852.559	-48327.379	-153810.73	-217159.03	-57.534939	-105.00012	-10.41899	-9.3951397	10.41899	9.3951397	-0.82119	-0.50316	16.597965	21.820345	283.59033	332.83936	283.59033	332.83936	1	1	1	1	0	0	0	0	3	3	6	6	14	19	2	2	5	5	9	11	5	7	24.183554	27.955736	1.7273967	1.4713545	6	8	0	0	0	5	8	0	1	0	2	3	0	0	0	2.2906082	2.3716021	-2.1082251	-2.2502959	-0.602422	-0.62943429	0.67330587	0.64335066	2.1486189	2.2220354	-2.1069605	-2.2509913	-0.52581239	-0.55103028	0.73113877	0.71053165	2.1927481	2.3467748	-1.8127911	-1.9672123	-0.4437243	-0.42657	0.80172598	0.80596524	2.4353344	2.5173752	7.7440348	11.619656	1	2	0.11111111	0.18181819	6	6	14	19	1	1	9	11	1	2	1	2	0.11111111	0.18181819	7	12	0	0	6.6902347	8.2675848	4.6120768	6.0731111	3.309401	4.809401	3.9831276	5.5604777	4.3045306	5.236382	2.4381456	3.1114707	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0943199	1.0630498	0.79981369	0.76807731	5	6	6.8252406	12.824686	3.5588603	5.3133817	-13.815405	-15.592318	-8.2030735	-3.8112648	6.43E-15	0.000249591	0	0	1.75E+13	5.04E+11	-1.757696	-4.885263	1.75E+13	5.04E+11	-13.577454	-9.6909275	4.8374667	3.3902967	11.028571	16.627472	6.6319876	7.932023	5.6123314	11.781053	-0.74393076	-0.78871047	-0.4466292	-0.46836436	0.14464548	0.071942084	1.8860688	2.054704	-0.85420048	-0.88700759	-0.35519421	-0.39612186	0.19518203	0.15877338	1.9413732	2.1763473	-0.40433091	-0.48330703	-0.22745392	-0.21785948	0.23895784	0.18108861	2.1641028	2.3372076	0	0.019178271	4.2051477	3.2094586	5.223218	5.9829812	2.3372505	3.1417384	0.36937088	1.0063033	0.66366661	1.2851322	-1.1994917	-1.5992471	0	0	4.2110958	4.400394	3.3045428	4.0868974	-0.98941857	-0.99604809	5.0289755	4.5985265	10.662715	14	1.0665716	1.0261482	3.5724137	3.2989113	7.1111112	9.090909	3.2396693	4.1326532	2	2.5	4.6048775	6.5231295	1.9658833	2.8546913	1.1377991	1.6685418	1.0058502	1.6928656	3	3	1	1	0	0	0.34999999	1.576	-0.096139997	-1.40466	3.0992768	2.1354787	-38954.039	-48484.105	-153417.78	-215672.8	-58.596489	-103.76401	-10.13499	-9.2091799	10.13499	9.2091799	-0.83222997	-0.56172001	3.3054912	4.0819883	0	0.23834459	0.31464759	0.76165539	0.68898523	6	6	1	1	1	2	0	0	0.93815309	1.0925919	-0.93815309	-1.0925919	0.3120023	0.26662898	0.34904024	0.31840932	33.491833	27.206198	19.270084	38.316223	0	0	0	0	10.324173	10.324173	14.708499	14.708499	0	0	24.509808	36.764713	0	12.254904	0	0	0	0	0	19.249496	13.566921	7.7675405	10.271297	0.59751678	0.7009362	0.39844009	0.44585112	0.20891385	0.14587718	0.40248325	0.2990638	0.60155988	0.55414891	0.19356941	0.1531866	77.271721	114.54204	51.526844	72.857834	27.017036	23.838217	52.049709	48.870888	77.794586	90.555092	25.032671	25.032671	0.40000001	0.5	0.66666669	1	2.9759812	2.1592958	-35453.691	-45015.559	-149043	-212287.98	-58.707218	-103.70963	-10.50336	-9.4424	10.50336	9.4424	-0.86044002	-0.53454	541.60614	893.9718	129.0889	280.77606	412.51724	614.81659	541.60614	892.35095	197.30675	292.03146	344.29938	600.23785	0	1.7024596	129.32143	163.41292	129.32143	163.41292	3	3	0	0	2.0974584	2.4239707	1	1	0.44444445	0.090909094	0.7798	1.3934	0	10.999887	24.530994	7.7454643	0	0	25.385227	25.385227	27.047791	27.047791	0	35.383869	0	0	69.71508	70.572739	0	0	0	5.2434282	3.1196301	3.9953301	23.862217	23.862217	16.78553	10.999887	25.385227	25.385227	3.185575	8.4290028	0	0	69.71508	70.572739	7.7454643	7.7454643	0	35.383869	2.0112195	2.067975	1.2804022	1.7646123	0	0.28638485	50.189999	46.529999	0.7642045	0.68403846	4.1699252	4.4594316	2.1498685	2.4086046	6.0047355	6.6027679	129.32143	163.41292	153.92461	198.09073	112.5	143.125	136.80829	169.26813	5.6825762	2.503756	0	0	74.424538	109.55946	14.708499	14.708499	32.816418	29.637598	3.3070178	4.6526527	0.12466139	0.24250837	3.1530972	2.9091244	2.5719986	2.2161102	1.6554655	1.3343885	0.80170971	0.53487939	0.36061653	0.20117687	0.11177524	0.053149614	0.002333847	0.002084447	0	0	340.25	423.875	190.875	243.25	139.375	182.875	117.875	156.125	100.25	125.75	80.375	93	47.75	51.5	27.125	28.5	0.5	6.5192022	0.5	0.5	0.70710677	6.5	0.5	0.5	8.944272	0.70710677	8.9582367	0.86602539	-2.1003647	-2.1148362	-2.0639584	-2.1107414	-2.0527258	-2.1074567	-5.282989	-5.2262897	-5.1206675	-5.2119718	-4.9719095	-4.9579058	1.1482617	1.1783911	243.75	196.75	299.625	261.125	204	170.75	77.5	56.25	27.625	17.25	8.125	4.5	0.25	0.25	0	0	0.2044843	0.099111415	0.06892895	0.028823059	1.2223293	0.71256977	1.1438199	0.6711812	1.326102	0.85984683	1.5725712	0.99331605	1.7542367	1.0828745	1.587697	0.97747338	0.66949153	0.56085849	0.64662075	0.28942308	0.58098698	0.50524002	1.1939826	1.1552228	1.6563478	1.7107339	1.9915111	2.5303166	2.0577304	3.8264737	2.5141923	5.054924	4.991188	5.6704912	0	0	1.2103776	1.2664098	250.85149	296.80362	303.625	375.875	711.75	713	434.375	403.375	219.75	187.375	81	59.875	28.5	18.125	8.125	4.5	0.25	0.25	0	0	468	516.25	134.75	142.25	15.75	16.625	3.5	3.625	0.875	0.875	0	0	0	0	123.111	152.149	88	156	9	13	40	50
Nicotinic acid	4-methoxybenzoic acid	No	OP	O=C(O)c1cnccc1	O=C(O)c1ccc(OC)cc1	3.0532367	3.5508871	-38852.559	-48328.68	-153810.73	-215069.89	-57.534939	-106.62489	-10.41899	-9.4773397	10.41899	9.4773397	-0.82119	-0.40463999	16.597965	21.820345	283.59033	333.41901	283.59033	333.41901	1	1	1	1	0	0	0	0	3	3	6	6	14	19	2	2	5	5	9	11	5	7	24.183554	27.955736	1.7273967	1.4713545	6	8	0	0	0	5	8	0	1	0	2	3	0	0	0	2.2906082	2.2813592	-2.1082251	-2.2500479	-0.602422	-0.63945007	0.67330587	0.65272903	2.1486189	2.2176831	-2.1069605	-2.2489605	-0.52581239	-0.53807992	0.73113877	0.69683492	2.1927481	2.3462913	-1.8127911	-1.9663763	-0.4437243	-0.41864678	0.80172598	0.80024457	2.4353344	2.5146284	7.7440348	11.619656	1	2	0.11111111	0.18181819	6	6	14	19	1	1	9	11	1	2	1	2	0.11111111	0.18181819	7	12	0	0	6.6902347	8.2675848	4.6120768	6.0731111	3.309401	4.809401	3.9831276	5.5604777	4.3045306	5.236382	2.4381456	3.1114707	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0943199	1.0584278	0.79981369	0.76807731	5	7	6.8252406	16.575975	3.5588603	5.4562054	-13.815405	-11.712344	-8.2030735	0.070090547	6.43E-15	0.000192666	0	0	1.75E+13	1.32E+09	-1.757696	-6.1862235	1.75E+13	1.32E+09	-13.577454	-9.4307775	4.8374667	3.3286722	11.028571	16.637571	6.6319876	7.7208147	5.6123314	11.782434	-0.74393076	-0.78913039	-0.4466292	-0.45096987	0.14464548	0.083411135	1.8860688	2.0495265	-0.85420048	-0.88680965	-0.35519421	-0.34336516	0.19518203	0.16445385	1.9413732	2.1731272	-0.40433091	-0.48339725	-0.22745392	-0.21605732	0.23895784	0.19305076	2.1641028	2.3327622	0	0.012564219	4.2051477	3.2090039	5.223218	6.0659175	2.3372505	3.267777	0.36937088	0.97750384	0.66366661	1.2700218	-1.1994917	-1.586045	0	0	4.2110958	4.4141722	3.3045428	4.0887475	-0.98941857	-0.99350101	5.0289755	4.8156781	10.662715	14	1.0665716	1.0399863	3.5724137	3.0023496	7.1111112	9.090909	3.2396693	4.1326532	2	2.5	4.6048775	6.5231295	1.9658833	2.8546913	1.1377991	1.6685418	1.0058502	1.6928656	3	3	1	1	0	0	0.34999999	1.539	-0.096139997	-1.40466	3.0992768	3.3272574	-38954.039	-48485.883	-153417.78	-213863.75	-58.596489	-105.30401	-10.13499	-9.2849903	10.13499	9.2849903	-0.83222997	-0.49022999	3.3054912	4.0819883	0	0.23834459	0.14800239	0.76165539	0.85513669	6	6	1	1	1	2	0	0	0.93815309	1.0896252	-0.93815309	-1.0896252	0.3120023	0.26728249	0.34904024	0.31929502	33.491833	27.206198	19.270084	38.316223	0	0	0	0	10.324173	10.324173	14.708499	14.708499	0	0	24.509808	49.019615	0	0	0	0	0	0	0	19.249496	13.566921	7.7675405	10.271297	0.59751678	0.7009362	0.39844009	0.44585112	0.20891385	0.14587718	0.40248325	0.2990638	0.60155988	0.55414891	0.19356941	0.1531866	77.271721	114.54204	51.526844	72.857834	27.017036	23.838217	52.049709	48.870888	77.794586	90.555092	25.032671	25.032671	0.40000001	0.42857143	0.66666669	0.75	2.9759812	3.3044326	-35453.691	-45016.66	-149043	-210358.31	-58.707218	-104.63957	-10.50336	-9.5180998	10.50336	9.5180998	-0.86044002	-0.45664001	541.60614	1021.3279	129.0889	150.92209	412.51724	872.00629	541.60614	1019.7274	197.30675	251.43427	344.29938	768.27417	0	1.6194813	129.32143	163.41292	129.32143	163.41292	3	4	0	0	2.0974584	2.5908844	1	1	0.44444445	0.72727275	0.7798	1.3934	0	10.999887	24.530994	7.7454643	0	0	25.385227	25.385227	27.047791	27.047791	0	35.383869	0	0	69.71508	70.572739	0	0	0	5.2434282	3.1196301	3.9953301	23.862217	23.862217	16.78553	10.999887	25.385227	25.385227	3.185575	8.4290028	0	0	69.71508	70.572739	7.7454643	7.7454643	0	35.383869	2.0112195	2.554352	1.2804022	1.3203362	0	0.28631788	50.189999	46.529999	0.7642045	0.68403846	4.1699252	4.4594316	2.1498685	2.5410447	6.0047355	6.5738969	129.32143	163.41292	153.92461	198.09073	112.5	143.75	136.80829	168.82259	5.6825762	2.503756	0	0	74.424538	109.55946	14.708499	14.708499	32.816418	29.637598	3.3070178	5.2732921	0.12466139	0.23011217	3.1530972	2.9489603	2.5719986	2.304764	1.6554655	1.3859372	0.80170971	0.54140872	0.36061653	0.19918504	0.11177524	0.055058561	0.002333847	0.002110697	0	0	340.25	426.75	190.875	246.25	139.375	185.25	117.875	157.5	100.25	131	80.375	95	47.75	59.75	27.125	34.375	0.5	6.5	0.5	0.5	0.70710677	6.5192022	0.5	0.5	8.944272	1.118034	8.9582367	1.2247449	-2.1003647	-2.1016572	-2.0639584	-2.0780852	-2.0527258	-2.0722976	-5.282989	-5.3577099	-5.1206675	-5.27703	-4.9719095	-4.9581866	1.1482617	1.1770983	243.75	212.125	299.625	273.875	204	179.5	77.5	55.375	27.625	16.875	8.125	4.875	0.25	0.25	0	0	0.2044843	0.096491225	0.06892895	0.031746034	1.2223293	0.92673951	1.1438199	0.93176979	1.326102	1.1992441	1.5725712	1.4596764	1.7542367	1.7185616	1.587697	1.2064549	0.66949153	0.53066885	0.64662075	0.41722259	0.58098698	0.61663437	1.1939826	1.4657971	1.6563478	2.1147196	1.9915111	3.1490932	2.0577304	4.119379	2.5141923	5.5440536	4.991188	5.786396	0	0	1.2103776	1.265407	250.85149	295.35953	303.625	373.75	711.75	733	434.375	425.375	219.75	194.5	81	59.5	28.5	17.875	8.125	5	0.25	0.25	0	0	468	520.875	134.75	151.5	15.75	15	3.5	4.125	0.875	1	0	0.125	0	0	123.111	152.149	88	162	9	13	40	50
Nicotinic acid	2-methylbenzoic acid	Yes	OP	O=C(O)c1cnccc1	O=C(O)c1c(C)cccc1	3.0532367	2.0754995	-38852.559	-40947.34	-153810.73	-183842.44	-57.534939	-74.286819	-10.41899	-9.7182503	10.41899	9.7182503	-0.82119	-0.42807001	16.597965	21.018345	283.59033	310.29349	283.59033	310.29349	1	1	1	1	0	0	0	0	3	2	6	6	14	18	2	2	5	4	9	10	5	7	24.183554	25.058651	1.7273967	1.3921472	6	8	0	0	0	5	8	0	1	0	2	2	0	0	0	2.2906082	2.4522195	-2.1082251	-2.2797725	-0.602422	-0.56033242	0.67330587	0.61995232	2.1486189	2.2670164	-2.1069605	-2.1894598	-0.52581239	-0.46596941	0.73113877	0.70075631	2.1927481	2.3782842	-1.8127911	-1.9935818	-0.4437243	-0.41206786	0.80172598	0.75466013	2.4353344	2.5643148	7.7440348	9.7036562	1	1	0.11111111	0.1	6	6	14	18	1	1	9	10	1	2	1	1	0.11111111	0.1	7	11	0	0	6.6902347	7.5604777	4.6120768	5.6648631	3.309401	4.809401	3.9831276	5.5604777	4.3045306	4.7152143	2.4381456	3.0050812	1.4940169	2.5773504	2.1498299	3.5605135	0	0	0	0	1.0943199	1.0085185	0.79981369	0.72640705	5	5	6.8252406	19.987438	3.5588603	4.0141187	-13.815405	-7.3988876	-8.2030735	6.5214858	6.43E-15	2.79E-05	0	0	1.75E+13	3.45E+11	-1.757696	-2.6635847	1.75E+13	3.45E+11	-13.577454	-8.4712286	4.8374667	3.1056345	11.028571	16.3368	6.6319876	6.3461704	5.6123314	13.920373	-0.74393076	-0.75107515	-0.4466292	-0.3916522	0.14464548	0.089873739	1.8860688	2.0788174	-0.85420048	-0.85420024	-0.35519421	-0.27715388	0.19518203	0.16344237	1.9413732	2.1849043	-0.40433091	-0.47890645	-0.22745392	-0.20201433	0.23895784	0.19390401	2.1641028	2.3655367	0	0.024352735	4.2051477	2.2959795	5.223218	4.9241247	2.3372505	2.0987177	0.36937088	1.5691592	0.66366661	1.8346711	-1.1994917	-1.8587286	0	0	4.2110958	4.2130008	3.3045428	3.881639	-0.98941857	-0.99526489	5.0289755	4.6773944	10.662715	14	1.0665716	1.0305265	3.5724137	3.191117	7.1111112	8.1000004	3.2396693	3.4082839	2	1.9911112	4.6048775	5.5951948	1.9658833	2.2441437	1.1377991	1.2599444	1.0058502	1.2556422	3	2	1	1	0	0	0.34999999	1.8789999	-0.096139997	-1.8282	3.0992768	2.0656672	-38954.039	-41061.328	-153417.78	-182549.69	-58.596489	-70.775902	-10.13499	-9.61905	10.13499	9.61905	-0.83222997	-0.42188999	3.3054912	3.9064074	0	0.23834459	0.34902626	0.76165539	0.65637058	6	6	1	1	1	1	0	0	0.93815309	0.8926658	-0.93815309	-0.8926658	0.3120023	0.32653949	0.34904024	0.36685961	33.491833	15.004698	19.270084	17.061544	0	0	0	0	10.324173	10.324173	14.708499	14.708499	0	0	24.509808	33.211121	0	36.764713	0	0	0	0	0	19.249496	13.566921	7.7675405	7.7675405	0.59751678	0.68757242	0.39844009	0.6152603	0.20891385	0.14375429	0.40248325	0.31242761	0.60155988	0.3847397	0.19356941	0.16867331	77.271721	102.04208	51.526844	91.310295	27.017036	21.334461	52.049709	46.367134	77.794586	57.098915	25.032671	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	2.9759812	1.8891366	-35453.691	-38253.258	-149043	-179469.69	-58.707218	-73.368767	-10.50336	-9.7938099	10.50336	9.7938099	-0.86044002	-0.37024	541.60614	639.83118	129.0889	222.7169	412.51724	418.83618	541.60614	638.10931	197.30675	279.03186	344.29938	359.04367	0	1.7556747	129.32143	148.40921	129.32143	148.40921	3	3	0	0	2.0974584	2.1678233	1	1	0.44444445	0	0.7798	1.69322	0	0	24.530994	7.7454643	0	0	25.385227	25.385227	27.047791	30.233366	0	0	0	0	69.71508	70.572739	0	0	0	33.326015	3.1196301	3.8138299	23.862217	23.862217	16.78553	0	25.385227	25.385227	3.185575	6.37115	0	0	69.71508	70.572739	7.7454643	7.7454643	0	33.326015	2.0112195	1.8932508	1.2804022	1.6978197	0	0.29544866	50.189999	37.299999	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.1508632	6.0047355	6.3392239	129.32143	148.40921	153.92461	187.42935	112.5	135	136.80829	157.06467	5.6825762	0	0	0	74.424538	97.059509	14.708499	14.708499	32.816418	27.133842	3.3070178	5.5805168	0.12466139	0.35614181	3.1530972	2.9065828	2.5719986	2.1691134	1.6554655	1.0694467	0.80170971	0.3900691	0.36061653	0.15779102	0.11177524	0.047549129	0.002333847	0.004625205	0	0	340.25	435.875	190.875	246	139.375	183.125	117.875	158.75	100.25	128.25	80.375	100.75	47.75	51.875	27.125	24.625	0.5	6.5954528	0.5	1.118034	0.70710677	6.5	0.5	0.5	8.944272	0.70710677	8.9582367	0.5	-2.1003647	-2.0997777	-2.0639584	-2.0973504	-2.0527258	-2.0967	-5.282989	-5.3786516	-5.1206675	-5.3726673	-4.9719095	-5.1760702	1.1482617	1.1370149	243.75	156.375	299.625	206.625	204	118.625	77.5	37.875	27.625	13.375	8.125	4.125	0.25	0.5	0	0	0.2044843	0.079180889	0.06892895	0.026771653	1.2223293	1.176206	1.1438199	1.0688057	1.326102	1.1692849	1.5725712	1.4372983	1.7542367	1.7653873	1.587697	1.8103273	0.66949153	0.85320377	0.64662075	0.083212785	0.58098698	0.55269569	1.1939826	1.9401083	1.6563478	3.12429	1.9915111	4.0044117	2.0577304	4.4140959	2.5141923	5.0327959	4.991188	4.9722948	0	0	1.2103776	1.2842474	250.85149	274.18784	303.625	352.125	711.75	636.875	434.375	327.375	219.75	135.25	81	41.625	28.5	14.5	8.125	4.25	0.25	0.5	0	0	468	480.5	134.75	120.75	15.75	16.625	3.5	3.75	0.875	1.125	0	0.125	0	0	123.111	136.14999	88	114	9	12	40	46
Nicotinic acid	3-methylbenzoic acid	No	OP	O=C(O)c1cnccc1	O=C(O)c1cc(C)ccc1	3.0532367	2.3457303	-38852.559	-40948.426	-153810.73	-180549.94	-57.534939	-75.372688	-10.41899	-9.7344103	10.41899	9.7344103	-0.82119	-0.41685	16.597965	21.018345	283.59033	317.61407	283.59033	317.61407	1	1	1	1	0	0	0	0	3	2	6	6	14	18	2	2	5	4	9	10	5	7	24.183554	25.058651	1.7273967	1.3921472	6	8	0	0	0	5	8	0	1	0	2	2	0	0	0	2.2906082	2.3725212	-2.1082251	-2.2788603	-0.602422	-0.58781713	0.67330587	0.63755804	2.1486189	2.2490211	-2.1069605	-2.1679499	-0.52581239	-0.49177468	0.73113877	0.69904935	2.1927481	2.3768134	-1.8127911	-1.9890242	-0.4437243	-0.41819134	0.80172598	0.77312249	2.4353344	2.5513504	7.7440348	9.7036562	1	1	0.11111111	0.1	6	6	14	18	1	1	9	10	1	2	1	1	0.11111111	0.1	7	11	0	0	6.6902347	7.5604777	4.6120768	5.6648631	3.309401	4.809401	3.9831276	5.5604777	4.3045306	4.6983771	2.4381456	2.9990981	1.4940169	2.5713673	2.1498299	3.5436769	0	0	0	0	1.0943199	0.9928897	0.79981369	0.72640705	5	5	6.8252406	7.792253	3.5588603	3.9879444	-13.815405	-11.523096	-8.2030735	-5.6796594	6.43E-15	-1.23E-14	0	0	1.75E+13	8.05E+10	-1.757696	-2.7728186	1.75E+13	8.05E+10	-13.577454	-9.4918451	4.8374667	3.0237281	11.028571	11.097814	6.6319876	6.4602399	5.6123314	5.8434367	-0.74393076	-0.75899488	-0.4466292	-0.41007844	0.14464548	0.10367339	1.8860688	2.0669293	-0.85420048	-0.85414499	-0.35519421	-0.29831246	0.19518203	0.1732959	1.9413732	2.1786354	-0.40433091	-0.47910434	-0.22745392	-0.21368495	0.23895784	0.20724915	2.1641028	2.3551476	0	0.017204659	4.2051477	2.2947936	5.223218	4.9187646	2.3372505	2.0916965	0.36937088	1.5755579	0.66366661	1.8365581	-1.1994917	-1.85755	0	0	4.2110958	4.2130013	3.3045428	3.881639	-0.98941857	-0.99534577	5.0289755	4.6698728	10.662715	14	1.0665716	1.03008	3.5724137	3.2013936	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.6048775	5.5951948	1.9658833	2.2441437	1.1377991	1.4463648	1.0058502	1.2556422	3	2	1	1	0	0	0.34999999	1.918	-0.096139997	-1.8282	3.0992768	2.2537937	-38954.039	-41063.898	-153417.78	-179690.89	-58.596489	-73.346039	-10.13499	-9.6451597	10.13499	9.6451597	-0.83222997	-0.52237999	3.3054912	3.902669	0	0.23834459	0.26179397	0.76165539	0.74254757	6	6	1	1	1	1	0	0	0.93815309	0.89071107	-0.93815309	-0.89071107	0.3120023	0.32697934	0.34904024	0.36767191	33.491833	15.004698	19.270084	17.061544	0	0	0	0	10.324173	10.324173	14.708499	14.708499	0	0	24.509808	45.466026	0	24.509808	0	0	0	0	0	19.249496	13.566921	7.7675405	7.7675405	0.59751678	0.68757242	0.39844009	0.6152603	0.20891385	0.14375429	0.40248325	0.31242761	0.60155988	0.3847397	0.19356941	0.16867331	77.271721	102.04208	51.526844	91.310295	27.017036	21.334461	52.049709	46.367134	77.794586	57.098915	25.032671	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	2.9759812	2.2536807	-35453.691	-38255.441	-149043	-176494	-58.707218	-75.553513	-10.50336	-9.8126602	10.50336	9.8126602	-0.86044002	-0.49136001	541.60614	729.58112	129.0889	190.58623	412.51724	540.57526	541.60614	728.00079	197.30675	212.19759	344.29938	515.80316	0	1.5804119	129.32143	148.40921	129.32143	148.40921	3	3	0	0	2.0974584	2.3148773	1	1	0.44444445	0	0.7798	1.69322	0	0	24.530994	7.7454643	0	0	25.385227	25.385227	27.047791	30.233366	0	0	0	0	69.71508	70.572739	0	0	0	33.326015	3.1196301	3.8138299	23.862217	23.862217	16.78553	0	25.385227	25.385227	3.185575	6.37115	0	0	69.71508	70.572739	7.7454643	7.7454643	0	33.326015	2.0112195	2.249748	1.2804022	1.4591824	0	0.29509166	50.189999	37.299999	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.2245147	6.0047355	6.3255587	129.32143	148.40921	153.92461	187.42935	112.5	137.125	136.80829	160.46295	5.6825762	0	0	0	74.424538	97.059509	14.708499	14.708499	32.816418	27.133842	3.3070178	5.4185605	0.12466139	0.24381192	3.1530972	2.8977411	2.5719986	2.0171468	1.6554655	1.1084774	0.80170971	0.46454155	0.36061653	0.19880664	0.11177524	0.048538003	0.002333847	0.005392788	0	0	340.25	426.125	190.875	243.125	139.375	188.125	117.875	166.625	100.25	148	80.375	105.625	47.75	55.625	27.125	28.5	0.5	0.5	0.5	6.5	0.70710677	6.5192022	0.5	1.118034	8.944272	0.5	8.9582367	0.70710677	-2.1003647	-2.0585947	-2.0639584	-2.0443769	-2.0527258	-2.033746	-5.282989	-5.2037349	-5.1206675	-5.1845617	-4.9719095	-5.1748896	1.1482617	1.1645131	243.75	179	299.625	214.125	204	140.375	77.5	46.75	27.625	17.25	8.125	3.875	0.25	0.625	0	0	0.2044843	0.095016614	0.06892895	0.023255814	1.2223293	1.2504904	1.1438199	1.1990354	1.326102	1.3696629	1.5725712	1.6648248	1.7542367	1.8764578	1.587697	1.6103327	0.66949153	0.91204768	0.64662075	0.55457705	0.58098698	0.66302377	1.1939826	2.1146455	1.6563478	3.0531223	1.9915111	3.6885462	2.0577304	4.0723929	2.5141923	5.2195187	4.991188	5.391602	0	0	1.2103776	1.2614437	250.85149	284.19815	303.625	358.5	711.75	662.5	434.375	344	219.75	155.25	81	50.625	28.5	17.875	8.125	3.875	0.25	0.625	0	0	468	483.5	134.75	129.875	15.75	14.875	3.5	3.875	0.875	0.625	0	0	0	0	123.111	136.14999	88	117	9	11	40	46
Nicotinic acid	4-methylbenzoic acid	No	OP	O=C(O)c1cnccc1	O=C(O)c1ccc(C)cc1	3.0532367	2.7964301	-38852.559	-40948.895	-153810.73	-179797.78	-57.534939	-75.838829	-10.41899	-9.8258801	10.41899	9.8258801	-0.82119	-0.46404999	16.597965	21.018345	283.59033	320.60037	283.59033	320.60037	1	1	1	1	0	0	0	0	3	2	6	6	14	18	2	2	5	4	9	10	5	7	24.183554	25.058651	1.7273967	1.3921472	6	8	0	0	0	5	8	0	1	0	2	2	0	0	0	2.2906082	2.3101141	-2.1082251	-2.27864	-0.602422	-0.60994148	0.67330587	0.6534192	2.1486189	2.2438807	-2.1069605	-2.1616442	-0.52581239	-0.51458442	0.73113877	0.71033216	2.1927481	2.3764119	-1.8127911	-1.9878585	-0.4437243	-0.42967278	0.80172598	0.79046726	2.4353344	2.5476093	7.7440348	9.7036562	1	1	0.11111111	0.1	6	6	14	18	1	1	9	10	1	2	1	1	0.11111111	0.1	7	11	0	0	6.6902347	7.5604777	4.6120768	5.6648631	3.309401	4.809401	3.9831276	5.5604777	4.3045306	4.6983771	2.4381456	2.9990981	1.4940169	2.5713673	2.1498299	3.5436769	0	0	0	0	1.0943199	0.99926603	0.79981369	0.72640705	5	6	6.8252406	7.6625547	3.5588603	4.0178943	-13.815405	-11.703471	-8.2030735	-5.8218293	6.43E-15	4.68E-14	0	0	1.75E+13	1.30E+10	-1.757696	-2.8278949	1.75E+13	1.30E+10	-13.577454	-9.5515213	4.8374667	2.993613	11.028571	11.088458	6.6319876	6.4728765	5.6123314	5.8816419	-0.74393076	-0.76092237	-0.4466292	-0.42253673	0.14464548	0.10562832	1.8860688	2.061069	-0.85420048	-0.8541218	-0.35519421	-0.30489099	0.19518203	0.17916173	1.9413732	2.1751938	-0.40433091	-0.47876453	-0.22745392	-0.22336918	0.23895784	0.21619597	2.1641028	2.349946	0	0.014920024	4.2051477	2.2947257	5.223218	4.9204535	2.3372505	2.0932884	0.36937088	1.5752028	0.66366661	1.8361248	-1.1994917	-1.8569556	0	0	4.2110958	4.2130013	3.3045428	3.881639	-0.98941857	-0.99534994	5.0289755	4.6694822	10.662715	14	1.0665716	1.030057	3.5724137	3.2019267	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.6048775	5.5951948	1.9658833	2.2441437	1.1377991	1.4463648	1.0058502	1.2556422	3	2	1	1	0	0	0.34999999	1.881	-0.096139997	-1.8282	3.0992768	2.3255525	-38954.039	-41064.078	-153417.78	-178928.86	-58.596489	-73.524628	-10.13499	-9.7383804	10.13499	9.7383804	-0.83222997	-0.59603	3.3054912	3.902669	0	0.23834459	0.17459813	0.76165539	0.8294971	6	6	1	1	1	1	0	0	0.93815309	0.89049762	-0.93815309	-0.89049762	0.3120023	0.32704854	0.34904024	0.36776012	33.491833	15.004698	19.270084	17.061544	0	0	0	0	10.324173	10.324173	14.708499	14.708499	0	0	24.509808	43.257484	0	26.718348	0	0	0	0	0	19.249496	13.566921	7.7675405	7.7675405	0.59751678	0.68757242	0.39844009	0.6152603	0.20891385	0.14375429	0.40248325	0.31242761	0.60155988	0.3847397	0.19356941	0.16867331	77.271721	102.04208	51.526844	91.310295	27.017036	21.334461	52.049709	46.367134	77.794586	57.098915	25.032671	25.032671	0.40000001	0.5	0.66666669	1	2.9759812	2.6035209	-35453.691	-38255.641	-149043	-175803.05	-58.707218	-75.754318	-10.50336	-9.8654499	10.50336	9.8654499	-0.86044002	-0.52181	541.60614	773.37054	129.0889	134.75313	412.51724	640.19769	541.60614	771.79022	197.30675	252.89268	344.29938	518.8974	0	1.5804119	129.32143	148.40921	129.32143	148.40921	3	3	0	0	2.0974584	2.3833344	1	1	0.44444445	0	0.7798	1.69322	0	0	24.530994	7.7454643	0	0	25.385227	25.385227	27.047791	30.233366	0	0	0	0	69.71508	70.572739	0	0	0	33.326015	3.1196301	3.8138299	23.862217	23.862217	16.78553	0	25.385227	25.385227	3.185575	6.37115	0	0	69.71508	70.572739	7.7454643	7.7454643	0	33.326015	2.0112195	2.4158368	1.2804022	1.2841228	0	0.29508856	50.189999	37.299999	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.3442218	6.0047355	6.3056221	129.32143	148.40921	153.92461	187.42935	112.5	136.25	136.80829	159.22061	5.6825762	0	0	0	74.424538	97.059509	14.708499	14.708499	32.816418	27.133842	3.3070178	5.8408322	0.12466139	0.2500667	3.1530972	2.9188821	2.5719986	2.0845656	1.6554655	1.1145234	0.80170971	0.45748779	0.36061653	0.19994889	0.11177524	0.043704011	0.002333847	0.007484135	0	0	340.25	432.375	190.875	246.25	139.375	187.75	117.875	165.625	100.25	146.875	80.375	107.5	47.75	59.75	27.125	30.25	0.5	0.5	0.5	6.5	0.70710677	6.5192022	0.5	1	8.944272	0.5	8.9582367	1.118034	-2.1003647	-2.0467517	-2.0639584	-2.0392938	-2.0527258	-2.0254707	-5.282989	-5.25459	-5.1206675	-5.2545552	-4.9719095	-5.1517811	1.1482617	1.1657606	243.75	186.75	299.625	220.75	204	140.5	77.5	46.625	27.625	16.875	8.125	3.25	0.25	0.875	0	0	0.2044843	0.095872171	0.06892895	0.020377358	1.2223293	1.2561911	1.1438199	1.2327484	1.326102	1.5230179	1.5725712	1.818468	1.7542367	2.0462432	1.587697	1.5046934	0.66949153	0.83231711	0.64662075	0.59155208	0.58098698	0.71614516	1.1939826	2.1535623	1.6563478	3.2272201	1.9915111	3.9904416	2.0577304	4.3184867	2.5141923	5.2282104	4.991188	5.6099572	0	0	1.2103776	1.2577461	250.85149	283.44354	303.625	356.5	711.75	671.125	434.375	351.5	219.75	154.625	81	50.375	28.5	18	8.125	3.375	0.25	0.875	0	0	468	484.375	134.75	130.75	15.75	14.125	3.5	3.75	0.875	1.125	0	0.125	0	0	123.111	136.14999	88	120	9	11	40	46
Nicotinic acid	2-nitrobenzamide	No	OP	O=C(O)c1cnccc1	O=[N+]([O-])c1c(C(=O)N)cccc1	3.0532367	6.6256027	-38852.559	-54203.668	-153810.73	-251577.67	-57.534939	-6.9549298	-10.41899	-10.74602	10.41899	10.74602	-0.82119	-1.1318901	16.597965	20.926758	283.59033	322.53464	283.59033	322.53464	1	1	1	1	0	0	0	0	3	1	6	6	14	18	2	1	5	2	9	12	5	7	24.183554	33.142502	1.7273967	1.8412502	6	7	0	0	0	5	6	0	1	2	2	3	0	0	0	2.2906082	2.5854459	-2.1082251	-2.1676178	-0.602422	-0.58470666	0.67330587	0.64413494	2.1486189	2.2776952	-2.1069605	-2.4576108	-0.52581239	-0.50321871	0.73113877	0.70968896	2.1927481	2.3234222	-1.8127911	-1.8986244	-0.4437243	-0.43669635	0.80172598	0.78885633	2.4353344	2.5275078	7.7440348	8.1132421	1	2	0.11111111	0.16666667	6	6	14	18	1	2	9	12	1	2	1	2	0.11111111	0.16666667	7	10	0	0	6.6902347	9.1378279	4.6120768	6.0587096	3.309401	3.809401	3.9831276	4.5604777	4.3045306	5.6258979	2.4381456	3.1589048	1.4940169	2.0773504	2.1498299	2.9831634	0	0	0	0	1.0943199	1.1898729	0.79981369	0.86057937	5	5	6.8252406	14.293278	3.5588603	5.4124789	-13.815405	-16.835554	-8.2030735	-5.8081474	6.43E-15	0.000129204	0	0	1.75E+13	2.29E+09	-1.757696	-3.4751968	1.75E+13	2.29E+09	-13.577454	-17.98315	4.8374667	3.9738874	11.028571	12.146917	6.6319876	10.71493	5.6123314	11.027407	-0.74393076	-0.8160646	-0.4466292	-0.44559866	0.14464548	0.090237387	1.8860688	2.1032467	-0.85420048	-1.3703469	-0.35519421	-0.27061343	0.19518203	0.16303998	1.9413732	2.1583867	-0.40433091	-0.49122706	-0.22745392	-0.20506467	0.23895784	0.22058716	2.1641028	2.3523178	0	0.044073656	4.2051477	4.7687407	5.223218	7.1835566	2.3372505	2.3787475	0.36937088	1.1213793	0.66366661	1.1213793	-1.1994917	-1.890115	0	0	4.2110958	5.4585238	3.3045428	4.2686186	-0.98941857	0	5.0289755	14	10.662715	14	1.0665716	1	3.5724137	0	7.1111112	10.083333	3.2396693	4.296875	2	2.4930749	4.6048775	6.4012899	1.9658833	2.5998101	1.1377991	1.4517874	1.0058502	1.3868449	3	5	1	2	0	0	0.34999999	0.78200001	-0.096139997	-2.4272299	3.0992768	6.4592452	-38954.039	-54342.645	-153417.78	-249873.31	-58.596489	3.5044701	-10.13499	-10.57882	10.13499	10.57882	-0.83222997	-1.26643	3.3054912	4.1123996	1	0.23834459	0.49915338	0.76165539	0.57900065	6	6	1	1	1	2	0	0	0.93815309	1.308681	-0.93815309	-1.308681	0.3120023	0.21652886	0.34904024	0.27942193	33.491833	12.254904	19.270084	21.089579	0	2.2085397	0	17.238026	10.324173	0	14.708499	19.649082	0	0	24.509808	12.254904	0	24.509808	0	0	0	0	0	19.249496	47.497971	7.7675405	6.6511192	0.59751678	0.54823142	0.39844009	0.5565449	0.20891385	0.33148324	0.40248325	0.45176858	0.60155988	0.44345507	0.19356941	0.12028533	77.271721	89.555756	51.526844	90.913803	27.017036	54.14909	52.049709	73.798172	77.794586	72.440132	25.032671	19.649082	0.40000001	0.40000001	0.66666669	0.66666669	2.9759812	6.2563767	-35453.691	-48984.035	-149043	-243008.92	-58.707218	-19.508221	-10.50336	-10.04003	10.50336	10.04003	-0.86044002	-1.21279	541.60614	851.1109	129.0889	408.85794	412.51724	474.26108	541.60614	819.10278	197.30675	407.45297	344.29938	407.30618	0	36.351753	129.32143	163.35393	129.32143	163.35393	3	3	0	1	2.0974584	2.2633994	1	1	0.44444445	0.083333336	0.7798	0.69370002	0	32.897186	24.530994	12.344399	0	0	25.385227	50.935009	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	2.7567475	3.1196301	4.1614299	23.862217	30.947832	16.78553	0	25.385227	50.935009	3.185575	3.185575	0	35.653934	69.71508	70.572739	7.7454643	5.2587838	0	0	2.0112195	1.9847109	1.2804022	1.6159436	0	0.41666481	50.189999	88.910004	0.7642045	0.65002245	4.1699252	4.5849624	2.1498685	2.2819316	6.0047355	6.8899331	129.32143	163.35393	153.92461	193.05133	112.5	139.625	136.80829	166.9099	5.6825762	13.566921	0	17.742489	74.424538	76.170105	14.708499	46.880581	32.816418	31.30941	3.3070178	5.0558538	0.12466139	0.123343	3.1530972	2.9921572	2.5719986	2.4681861	1.6554655	1.6658821	0.80170971	0.87965935	0.36061653	0.38592207	0.11177524	0.1280261	0.002333847	0.044424273	0	0.010351541	340.25	428.5	190.875	229.875	139.375	165.25	117.875	140	100.25	117.25	80.375	91.75	47.75	54	27.125	27.625	0.5	1.8708287	0.5	0.5	0.70710677	1.5	0.5	0.70710677	8.944272	0.5	8.9582367	0.5	-2.1003647	-2.2940843	-2.0639584	-2.2879503	-2.0527258	-2.2837274	-5.282989	-6.5603542	-5.1206675	-6.4750438	-4.9719095	-6.4028258	1.1482617	1.168588	243.75	160.875	299.625	221.625	204	192.75	77.5	84.375	27.625	29.5	8.125	10.25	0.25	3.75	0	0.875	0.2044843	0.22163388	0.06892895	0.08392857	1.2223293	1.5142655	1.1438199	1.5502462	1.326102	1.7583662	1.5725712	2.0697594	1.7542367	2.3855202	1.587697	2.4948964	0.66949153	1.5629469	0.64662075	0.85627556	0.58098698	0.60167998	1.1939826	1.5141116	1.6563478	2.1461599	1.9915111	2.6936998	2.0577304	3.3766644	2.5141923	4.0972476	4.991188	5.150949	0	4.9618278	1.2103776	1.2784475	250.85149	294.98669	303.625	377.125	711.75	801.875	434.375	509.625	219.75	278	81	108.25	28.5	36.625	8.125	11.75	0.25	3.75	0	0.875	468	641	134.75	288	15.75	85.25	3.5	23.875	0.875	7.125	0	1.5	0	0	123.111	166.136	88	188	9	16	40	56
Nicotinic acid	3-nitrobenzamide	Yes	OP	O=C(O)c1cnccc1	O=[N+]([O-])c1cc(C(=O)N)ccc1	3.0532367	1.6988782	-38852.559	-54207.766	-153810.73	-243884.5	-57.534939	-11.21342	-10.41899	-10.84908	10.41899	10.84908	-0.82119	-1.3331	16.597965	20.926758	283.59033	323.77954	283.59033	323.77954	1	1	1	1	0	0	0	0	3	1	6	6	14	18	2	1	5	2	9	12	5	7	24.183554	33.142502	1.7273967	1.8412502	6	7	0	0	0	5	6	0	1	2	2	3	0	0	0	2.2906082	2.4419808	-2.1082251	-2.173847	-0.602422	-0.62150639	0.67330587	0.67570043	2.1486189	2.25317	-2.1069605	-2.4579301	-0.52581239	-0.55475259	0.73113877	0.71831417	2.1927481	2.3223822	-1.8127911	-1.8940754	-0.4437243	-0.46047983	0.80172598	0.82815611	2.4353344	2.5200059	7.7440348	8.1132421	1	2	0.11111111	0.16666667	6	6	14	18	1	2	9	12	1	2	1	2	0.11111111	0.16666667	7	10	0	0	6.6902347	9.1378279	4.6120768	6.0587096	3.309401	3.809401	3.9831276	4.5604777	4.3045306	5.6090608	2.4381456	3.1529217	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0943199	1.1782695	0.79981369	0.86057937	5	6	6.8252406	24.679375	3.5588603	5.3885832	-13.815405	-0.70969123	-8.2030735	8.9730453	6.43E-15	4.72E-14	0	0	1.75E+13	2.36E+12	-1.757696	-2.6661816	1.75E+13	2.36E+12	-13.577454	-14.872872	4.8374667	3.9061027	11.028571	7.9298868	6.6319876	6.411644	5.6123314	9.6827364	-0.74393076	-0.81673664	-0.4466292	-0.45229775	0.14464548	0.10782415	1.8860688	2.0880406	-0.85420048	-1.3703321	-0.35519421	-0.30003044	0.19518203	0.17246847	1.9413732	2.1528516	-0.40433091	-0.49124217	-0.22745392	-0.21768905	0.23895784	0.22797954	2.1641028	2.3436308	0	0	4.2051477	4.8324347	5.223218	7.4588933	2.3372505	2.7959349	0.36937088	1.0204688	0.66366661	1.0204688	-1.1994917	-1.8200525	0	0	4.2110958	5.452817	3.3045428	4.2678523	-0.98941857	0	5.0289755	14	10.662715	14	1.0665716	1	3.5724137	0	7.1111112	10.083333	3.2396693	4.296875	2	2.7777777	4.6048775	6.4012899	1.9658833	2.5998101	1.1377991	1.6175778	1.0058502	1.3868449	3	5	1	2	0	0	0.34999999	0.82099998	-0.096139997	-2.4272299	3.0992768	4.3118911	-38954.039	-54342.438	-153417.78	-242604.73	-58.596489	3.4693201	-10.13499	-10.63514	10.13499	10.63514	-0.83222997	-1.46163	3.3054912	4.1086617	1	0.23834459	0.24669982	0.76165539	0.75330019	6	6	1	1	1	2	0	0	0.93815309	1.2539902	-0.93815309	-1.2539902	0.3120023	0.21679081	0.34904024	0.2917538	33.491833	26.718348	19.270084	21.089579	0	0	0	17.238026	10.324173	12.949531	14.708499	6.6995511	0	0	24.509808	12.254904	0	12.254904	0	0	0	0	0	19.249496	47.497971	7.7675405	6.6511192	0.59751678	0.54823142	0.39844009	0.48152435	0.20891385	0.33148324	0.40248325	0.45176858	0.60155988	0.51847565	0.19356941	0.12028533	77.271721	89.555756	51.526844	78.658897	27.017036	54.14909	52.049709	73.798172	77.794586	84.69503	25.032671	19.649082	0.40000001	0.5	0.66666669	1	2.9759812	1.7068863	-35453.691	-48986.438	-149043	-236079.95	-58.707218	-22.33033	-10.50336	-10.13313	10.50336	10.13313	-0.86044002	-1.4018	541.60614	1092.3618	129.0889	269.48547	412.51724	822.8764	541.60614	1092.3618	197.30675	646.61633	344.29938	445.74557	0	0	129.32143	163.35393	129.32143	163.35393	3	3	0	1	2.0974584	2.5641971	1	1	0.44444445	0.83333331	0.7798	0.69370002	0	32.897186	24.530994	12.344399	0	0	25.385227	50.935009	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	2.7567475	3.1196301	4.1614299	23.862217	30.947832	16.78553	0	25.385227	50.935009	3.185575	3.185575	0	35.653934	69.71508	70.572739	7.7454643	5.2587838	0	0	2.0112195	2.1412246	1.2804022	1.5986793	0	0	50.189999	88.910004	0.7642045	0.65002245	4.1699252	4.5849624	2.1498685	2.4735358	6.0047355	6.8644905	129.32143	163.35393	153.92461	193.05133	112.5	141	136.80829	166.01479	5.6825762	13.566921	0	17.742489	74.424538	76.170105	14.708499	46.880581	32.816418	31.30941	3.3070178	3.694813	0.12466139	0.1511718	3.1530972	3.0448763	2.5719986	2.6669593	1.6554655	1.9885854	0.80170971	0.75326246	0.36061653	0.33807263	0.11177524	0.13816914	0.002333847	0.053839933	0	0.010915558	340.25	475.625	190.875	274.75	139.375	193.25	117.875	153	100.25	122.875	80.375	99.375	47.75	74.375	27.125	50.125	0.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.5	8.944272	0.70710677	8.9582367	0.5	-2.1003647	-2.3575728	-2.0639584	-2.3566287	-2.0527258	-2.3411868	-5.282989	-6.4468808	-5.1206675	-6.4282165	-4.9719095	-6.37819	1.1482617	1.1805631	243.75	194.25	299.625	262.125	204	204.875	77.5	71.375	27.625	27.5	8.125	10.875	0.25	4.125	0	0.875	0.2044843	0.17464425	0.06892895	0.080065362	1.2223293	0.57567871	1.1438199	0.5267629	1.326102	0.5408482	1.5725712	0.61664093	1.7542367	0.73467475	1.587697	0.62274456	0.66949153	0.22062442	0.64662075	0.32326806	0.58098698	0.50560689	1.1939826	0.78861183	1.6563478	1.1112779	1.9915111	2.2359369	2.0577304	3.1721296	2.5141923	4.4620953	4.991188	4.9775376	0	5.9688025	1.2103776	1.2664576	250.85149	298.47034	303.625	378	711.75	851.875	434.375	552.25	219.75	288	81	93.125	28.5	33.75	8.125	12.25	0.25	4.125	0	0.875	468	657.625	134.75	290.125	15.75	83.125	3.5	21.75	0.875	6.25	0	1.375	0	0	123.111	166.136	88	197	9	15	40	56
Nicotinic acid	4-nitrobenzamide	No	OP	O=C(O)c1cnccc1	O=[N+]([O-])c1ccc(C(=O)N)cc1	3.0532367	4.8000274	-38852.559	-54207.488	-153810.73	-241813.5	-57.534939	-10.93392	-10.41899	-10.79514	10.41899	10.79514	-0.82119	-1.4876699	16.597965	20.926758	283.59033	324.35437	283.59033	324.35437	1	1	1	1	0	0	0	0	3	1	6	6	14	18	2	1	5	2	9	12	5	7	24.183554	33.142502	1.7273967	1.8412502	6	7	0	0	0	5	6	0	1	2	2	3	0	0	0	2.2906082	2.3313606	-2.1082251	-2.1757815	-0.602422	-0.64740723	0.67330587	0.69959992	2.1486189	2.2460606	-2.1069605	-2.4579799	-0.52581239	-0.56862271	0.73113877	0.73025155	2.1927481	2.3220718	-1.8127911	-1.8926876	-0.4437243	-0.48018011	0.80172598	0.85949534	2.4353344	2.5178497	7.7440348	8.1132421	1	2	0.11111111	0.16666667	6	6	14	18	1	2	9	12	1	2	1	2	0.11111111	0.16666667	7	10	0	0	6.6902347	9.1378279	4.6120768	6.0587096	3.309401	3.809401	3.9831276	4.5604777	4.3045306	5.6090608	2.4381456	3.1529217	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0943199	1.1761841	0.79981369	0.86057937	5	7	6.8252406	30.504381	3.5588603	5.3559251	-13.815405	5.5444455	-8.2030735	15.26415	6.43E-15	9.53E-15	0	0	1.75E+13	7.41E+09	-1.757696	-2.7887733	1.75E+13	7.41E+09	-13.577454	-15.445604	4.8374667	3.9600785	11.028571	7.9010439	6.6319876	5.9242277	5.6123314	9.7197046	-0.74393076	-0.81670791	-0.4466292	-0.4464919	0.14464548	0.11016829	1.8860688	2.0816998	-0.85420048	-1.37033	-0.35519421	-0.30069253	0.19518203	0.17799145	1.9413732	2.1499765	-0.40433091	-0.49113113	-0.22745392	-0.22696163	0.23895784	0.23406	2.1641028	2.3393211	0	0	4.2051477	4.8434176	5.223218	7.5103564	2.3372505	2.8808727	0.36937088	1.0043944	0.66366661	1.0043944	-1.1994917	-1.8078282	0	0	4.2110958	5.4564285	3.3045428	4.2683372	-0.98941857	0	5.0289755	14	10.662715	14	1.0665716	1	3.5724137	0	7.1111112	10.083333	3.2396693	4.296875	2	2.7777777	4.6048775	6.4012899	1.9658833	2.5998101	1.1377991	1.6175778	1.0058502	1.3868449	3	5	1	2	0	0	0.34999999	0.78399998	-0.096139997	-2.4272299	3.0992768	4.4349551	-38954.039	-54344.547	-153417.78	-240511.95	-58.596489	1.3591599	-10.13499	-10.57996	10.13499	10.57996	-0.83222997	-1.35111	3.3054912	4.1086617	1	0.23834459	0.13974147	0.76165539	0.86025852	6	6	1	1	1	2	0	0	0.93815309	1.2364148	-0.93815309	-1.2364148	0.3120023	0.21931531	0.34904024	0.29590288	33.491833	26.718348	19.270084	21.089579	0	0	0	17.238026	10.324173	12.949531	14.708499	6.6995511	0	0	24.509808	24.509808	0	0	0	0	0	0	0	19.249496	47.497971	7.7675405	6.6511192	0.59751678	0.54823142	0.39844009	0.48152435	0.20891385	0.33148324	0.40248325	0.45176858	0.60155988	0.51847565	0.19356941	0.12028533	77.271721	89.555756	51.526844	78.658897	27.017036	54.14909	52.049709	73.798172	77.794586	84.69503	25.032671	19.649082	0.40000001	0.42857143	0.66666669	0.75	2.9759812	4.4665523	-35453.691	-48985.449	-149043	-233897.09	-58.707218	-21.339161	-10.50336	-10.20824	10.50336	10.20824	-0.86044002	-1.60325	541.60614	1222.7729	129.0889	170.87209	412.51724	1051.9009	541.60614	1222.7729	197.30675	352.40723	344.29938	870.36572	0	0	129.32143	163.35393	129.32143	163.35393	3	4	0	1	2.0974584	2.7129455	1	1	0.44444445	0.083333336	0.7798	0.69370002	0	32.897186	24.530994	12.344399	0	0	25.385227	50.935009	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	2.7567475	3.1196301	4.1614299	23.862217	30.947832	16.78553	0	25.385227	50.935009	3.185575	3.185575	0	35.653934	69.71508	70.572739	7.7454643	5.2587838	0	0	2.0112195	2.401618	1.2804022	1.3493451	0	0	50.189999	88.910004	0.7642045	0.65002245	4.1699252	4.5849624	2.1498685	2.6133058	6.0047355	6.8320513	129.32143	163.35393	153.92461	193.05133	112.5	141.25	136.80829	164.69667	5.6825762	13.566921	0	17.742489	74.424538	76.170105	14.708499	46.880581	32.816418	31.30941	3.3070178	3.5784836	0.12466139	0.16889441	3.1530972	3.1004405	2.5719986	2.827431	1.6554655	2.2697856	0.80170971	0.70395321	0.36061653	0.27885354	0.11177524	0.09179344	0.002333847	0.040896963	0	0.007388825	340.25	465.875	190.875	272.5	139.375	188.875	117.875	143.25	100.25	110.375	80.375	86.625	47.75	71.375	27.125	52.5	0.5	0.5	0.5	0.5	0.70710677	1	0.5	0.5	8.944272	0.5	8.9582367	0.70710677	-2.1003647	-2.3218033	-2.0639584	-2.3133585	-2.0527258	-2.3071356	-5.282989	-6.5177035	-5.1206675	-6.3663292	-4.9719095	-6.2670679	1.1482617	1.180208	243.75	196.25	299.625	284.5	204	231.75	77.5	61.625	27.625	22.25	8.125	7	0.25	2.875	0	0.75	0.2044843	0.1482462	0.06892895	0.05322862	1.2223293	0.46934873	1.1438199	0.40426195	1.326102	0.34260961	1.5725712	0.26820734	1.7542367	0.24410039	1.587697	0.33411768	0.66949153	0.30066925	0.64662075	0.34473112	0.58098698	0.38709337	1.1939826	0.38656434	1.6563478	0.47702849	1.9915111	1.8248966	2.0577304	3.3124638	2.5141923	5.7887697	4.991188	6.4371548	0	6.2822728	1.2103776	1.2640395	250.85149	297.06348	303.625	375.5	711.75	879	434.375	598.375	219.75	310.875	81	80.875	28.5	28	8.125	7.625	0.25	2.875	0	0.75	468	682.75	134.75	313.875	15.75	79.125	3.5	19.25	0.875	5.75	0	0.625	0	0	123.111	166.136	88	206	9	15	40	56
Nicotinic acid	2-hydroxybenzamide	No	OP	O=C(O)c1cnccc1	O=C(N)c1c(O)cccc1	3.0532367	3.8896804	-38852.559	-42444.27	-153810.73	-186099.22	-57.534939	-62.451	-10.41899	-9.2981997	10.41899	9.2981997	-0.82119	-0.26249	16.597965	19.691551	283.59033	304.73099	283.59033	304.73099	1	1	1	1	0	0	0	0	3	2	6	6	14	17	2	2	5	4	9	10	5	6	24.183554	28.183899	1.7273967	1.6578765	6	7	0	0	0	5	7	0	1	1	2	2	0	0	0	2.2906082	2.4522195	-2.1082251	-2.2027767	-0.602422	-0.65055907	0.67330587	0.69603491	2.1486189	2.2059813	-2.1069605	-2.4557157	-0.52581239	-0.58408511	0.73113877	0.73457515	2.1927481	2.3302615	-1.8127911	-1.8849934	-0.4437243	-0.47917178	0.80172598	0.85186768	2.4353344	2.5167747	7.7440348	7.950449	1	1	0.11111111	0.1	6	6	14	17	1	1	9	10	1	2	1	1	0.11111111	0.1	7	10	0	0	6.6902347	7.5604777	4.6120768	5.2422132	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.7152143	2.4381456	2.7937562	1.4940169	2.0773504	2.1498299	2.9831634	0	0	0	0	1.0943199	1.0745387	0.79981369	0.77186263	5	5	6.8252406	2.1701744	3.5588603	3.8158994	-13.815405	-18.695351	-8.2030735	-14.114732	6.43E-15	-9.68E-08	0	0	1.75E+13	6.13E+11	-1.757696	-1.8096623	1.75E+13	6.13E+11	-13.577454	-14.03807	4.8374667	4.2734489	11.028571	10.281421	6.6319876	8.1955576	5.6123314	4.5806184	-0.74393076	-0.81692779	-0.4466292	-0.45078516	0.14464548	0.11772886	1.8860688	2.0157318	-0.85420048	-1.3703424	-0.35519421	-0.31586617	0.19518203	0.16726157	1.9413732	2.1292465	-0.40433091	-0.43142635	-0.22745392	-0.22720179	0.23895784	0.24721609	2.1641028	2.3062906	0	0.033031844	4.2051477	2.7533557	5.223218	8.1365528	2.3372505	1.5079808	0.36937088	0.55775636	0.66366661	0.54074097	-1.1994917	-1.0849361	0	0	4.2110958	4.4700727	3.3045428	3.7937014	-0.98941857	-0.17911328	5.0289755	7.6611552	10.662715	14	1.0665716	1.6000682	3.5724137	0.11766513	7.1111112	8.1000004	3.2396693	3.4082839	2	1.9911112	4.6048775	5.2554688	1.9658833	2.0894046	1.1377991	1.1643749	1.0058502	1.09808	3	3	1	3	0	0	0.34999999	0.53899997	-0.096139997	-1.27505	3.0992768	3.0096235	-38954.039	-42560.477	-153417.78	-185013.75	-58.596489	-61.48032	-10.13499	-9.22682	10.13499	9.22682	-0.83222997	-0.25106999	3.3054912	3.7460229	0	0.23834459	0.34968573	0.76165539	0.70147949	6	6	1	1	1	1	0	0	0.93815309	1.1908956	-0.93815309	-1.1908956	0.3120023	0.21159612	0.34904024	0.3071546	33.491833	0	19.270084	27.728603	0	0	0	17.238026	10.324173	10.324173	14.708499	12.949531	0	0	24.509808	24.509808	0	24.509808	0	0	0	0	0	19.249496	13.566921	7.7675405	14.418659	0.59751678	0.64708531	0.39844009	0.53017259	0.20891385	0.19267774	0.40248325	0.35291472	0.60155988	0.46982741	0.19356941	0.16023697	77.271721	93.986244	51.526844	77.005196	27.017036	27.98558	52.049709	51.259285	77.794586	68.240334	25.032671	23.273705	0.40000001	0.40000001	0.66666669	0.66666669	2.9759812	3.7320609	-35453.691	-38898.391	-149043	-181160.22	-58.707218	-60.322788	-10.50336	-9.3098297	10.50336	9.3098297	-0.86044002	-0.30709001	541.60614	631.0509	129.0889	215.16501	412.51724	431.62714	541.60614	615.30969	197.30675	245.57936	344.29938	367.08542	0	18.386112	129.32143	145.24553	129.32143	145.24553	3	3	0	0	2.0974584	2.1451285	1	1	0.44444445	0.80000001	0.7798	0.49110001	0	58.282413	24.530994	5.2587838	0	0	25.385227	0	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	5.2434282	3.1196301	3.6624701	23.862217	23.862217	16.78553	25.385227	25.385227	0	3.185575	8.4290028	0	32.897186	69.71508	70.572739	7.7454643	5.2587838	0	0	2.0112195	2.0326231	1.2804022	1.4519049	0	0.36942244	50.189999	63.32	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.1508632	6.0047355	6.3392239	129.32143	145.24553	153.92461	177.67151	112.5	127.625	136.80829	151.4581	5.6825762	13.566921	0	17.742489	74.424538	73.901039	14.708499	12.949531	32.816418	44.876331	3.3070178	4.5806756	0.12466139	0.12456848	3.1530972	3.0559583	2.5719986	2.4315512	1.6554655	1.4358132	0.80170971	0.78242755	0.36061653	0.39143828	0.11177524	0.14135075	0.002333847	0.045144577	0	0.010051499	340.25	376.75	190.875	211.125	139.375	154	117.875	135.75	100.25	117.625	80.375	95.25	47.75	53.125	27.125	23.5	0.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.5	8.944272	0.70710677	8.9582367	0.5	-2.1003647	-2.2211437	-2.0639584	-2.2143619	-2.0527258	-2.207124	-5.282989	-6.5745268	-5.1206675	-6.5252652	-4.9719095	-6.4645014	1.1482617	1.1542665	243.75	170.375	299.625	202	204	137.5	77.5	64.75	27.625	27.875	8.125	9.75	0.25	3.375	0	0.875	0.2044843	0.22808442	0.06892895	0.080110498	1.2223293	1.462903	1.1438199	1.3723232	1.326102	1.568203	1.5725712	1.8491687	1.7542367	2.0280559	1.587697	1.9423763	0.66949153	1.0128306	0.64662075	0.58150959	0.58098698	0.67278636	1.1939826	1.6649978	1.6563478	2.3938844	1.9915111	2.7805481	2.0577304	3.0448198	2.5141923	3.8510437	4.991188	5.2324581	0	5.078651	1.2103776	1.2449766	250.85149	269.58337	303.625	335.625	711.75	728.75	434.375	437.5	219.75	221.375	81	91	28.5	35.125	8.125	10.875	0.25	3.375	0	0.875	468	558.375	134.75	235.5	15.75	83.875	3.5	26.25	0.875	7.25	0	1.125	0	0	123.111	137.138	88	114	9	12	40	46
Nicotinic acid	4-hydroxybenzamide	Yes	OP	O=C(O)c1cnccc1	O=C(N)c1ccc(O)cc1	3.0532367	2.4667902	-38852.559	-42442.207	-153810.73	-181896.86	-57.534939	-60.39048	-10.41899	-9.4400101	10.41899	9.4400101	-0.82119	-0.2448	16.597965	19.691551	283.59033	304.56046	283.59033	304.56046	1	1	1	1	0	0	0	0	3	2	6	6	14	17	2	2	5	4	9	10	5	6	24.183554	28.183899	1.7273967	1.6578765	6	7	0	0	0	5	7	0	1	1	2	2	0	0	0	2.2906082	2.3101141	-2.1082251	-2.201519	-0.602422	-0.66262192	0.67330587	0.69965345	2.1486189	2.1946325	-2.1069605	-2.4577262	-0.52581239	-0.59936774	0.73113877	0.76334256	2.1927481	2.3288004	-1.8127911	-1.8815364	-0.4437243	-0.48963791	0.80172598	0.8535735	2.4353344	2.5106704	7.7440348	7.950449	1	1	0.11111111	0.1	6	6	14	17	1	1	9	10	1	2	1	1	0.11111111	0.1	7	10	0	0	6.6902347	7.5604777	4.6120768	5.2422132	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.6983771	2.4381456	2.7877734	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0943199	1.0651495	0.79981369	0.77186263	5	6	6.8252406	1.1548611	3.5588603	3.8026736	-13.815405	-19.90638	-8.2030735	-14.8869	6.43E-15	-9.10E-15	0	0	1.75E+13	4.59E+09	-1.757696	-1.9877877	1.75E+13	4.59E+09	-13.577454	-16.98628	4.8374667	4.3589072	11.028571	6.0690908	6.6319876	7.8801799	5.6123314	5.0194798	-0.74393076	-0.81690359	-0.4466292	-0.46728563	0.14464548	0.1303679	1.8860688	2.0074322	-0.85420048	-1.3703295	-0.35519421	-0.33330122	0.19518203	0.16353467	1.9413732	2.1231315	-0.40433091	-0.4320704	-0.22745392	-0.23780872	0.23895784	0.26457673	2.1641028	2.3000646	0	0	4.2051477	2.8099585	5.223218	8.1847572	2.3372505	1.7553785	0.36937088	0.51300567	0.66366661	0.50539142	-1.1994917	-1.0513862	0	0	4.2110958	4.4669895	3.3045428	3.7932873	-0.98941857	-0.074717127	5.0289755	8.0928545	10.662715	14	1.0665716	1.3043088	3.5724137	0.046295639	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.6048775	5.2554688	1.9658833	2.0894046	1.1377991	1.336655	1.0058502	1.09808	3	3	1	3	0	0	0.34999999	0.54100001	-0.096139997	-1.27505	3.0992768	2.6091383	-38954.039	-42557.301	-153417.78	-181207.13	-58.596489	-58.82032	-10.13499	-9.2710896	10.13499	9.2710896	-0.83222997	-0.41249999	3.3054912	3.7422845	0	0.23834459	0.17250219	0.76165539	0.82749778	6	6	1	1	1	1	0	0	0.93815309	1.1499745	-0.93815309	-1.1499745	0.3120023	0.21696487	0.34904024	0.31814507	33.491833	2.2085397	19.270084	25.520063	0	0	0	17.238026	10.324173	23.273705	14.708499	0	0	0	24.509808	49.019615	0	0	0	0	0	0	0	19.249496	13.566921	7.7675405	14.418659	0.59751678	0.64708531	0.39844009	0.53017259	0.20891385	0.19267774	0.40248325	0.35291472	0.60155988	0.46982741	0.19356941	0.16023697	77.271721	93.986244	51.526844	77.005196	27.017036	27.98558	52.049709	51.259285	77.794586	68.240334	25.032671	23.273705	0.40000001	0.5	0.66666669	1	2.9759812	2.6525288	-35453.691	-38897.949	-149043	-176888.45	-58.707218	-59.891529	-10.50336	-9.4503202	10.50336	9.4503202	-0.86044002	-0.33405	541.60614	771.78412	129.0889	133.13446	412.51724	638.64972	541.60614	771.78412	197.30675	232.62904	344.29938	539.15509	0	0	129.32143	145.24553	129.32143	145.24553	3	3	0	0	2.0974584	2.3722968	1	1	0.44444445	0.80000001	0.7798	0.49110001	0	58.282413	24.530994	5.2587838	0	0	25.385227	0	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	5.2434282	3.1196301	3.6624701	23.862217	23.862217	16.78553	25.385227	25.385227	0	3.185575	8.4290028	0	32.897186	69.71508	70.572739	7.7454643	5.2587838	0	0	2.0112195	2.2811782	1.2804022	1.3244445	0	0	50.189999	63.32	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.3442218	6.0047355	6.3056221	129.32143	145.24553	153.92461	177.67151	112.5	128.75	136.80829	151.72018	5.6825762	13.566921	0	17.742489	74.424538	73.901039	14.708499	12.949531	32.816418	44.876331	3.3070178	3.1693769	0.12466139	0.14660178	3.1530972	3.1302712	2.5719986	2.7731299	1.6554655	1.6676271	0.80170971	0.70472854	0.36061653	0.31393161	0.11177524	0.10489894	0.002333847	0.042204056	0	0.005407197	340.25	385.875	190.875	224.75	139.375	160.625	117.875	130.75	100.25	107.25	80.375	88.375	47.75	63.875	27.125	36.25	0.5	2.0615528	0.5	2.236068	0.70710677	0.5	0.5	0.5	8.944272	0.5	8.9582367	0.70710677	-2.1003647	-2.0701549	-2.0639584	-2.0639992	-2.0527258	-2.0584099	-5.282989	-6.2391572	-5.1206675	-6.1932583	-4.9719095	-6.0607018	1.1482617	1.1636132	243.75	182.5	299.625	226.5	204	145.75	77.5	52	27.625	23.625	8.125	8.5	0.25	3.375	0	0.625	0.2044843	0.18832685	0.06892895	0.070745699	1.2223293	0.4272157	1.1438199	0.44155416	1.326102	0.49758145	1.5725712	0.53041881	1.7542367	0.52117985	1.587697	0.46271065	0.66949153	0.278988	0.64662075	0.59329468	0.58098698	0.40512177	1.1939826	0.67505395	1.6563478	1.2627724	1.9915111	1.8525373	2.0577304	2.6920204	2.5141923	4.7330136	4.991188	5.6137309	0	5.6866541	1.2103776	1.2339022	250.85149	271.29379	303.625	334.75	711.75	765.875	434.375	486.625	219.75	226.375	81	75	28.5	30.25	8.125	9.25	0.25	3.375	0	0.625	468	583.375	134.75	260.125	15.75	80.625	3.5	23	0.875	6.625	0	0.75	0	0	123.111	137.138	88	120	9	11	40	46
Nicotinic acid	3-fluorobenzamide	No	OP	O=C(O)c1cnccc1	Fc1cc(C(=O)N)ccc1	3.0532367	4.4164662	-38852.559	-45919.102	-153810.73	-185219.08	-57.534939	-60.394169	-10.41899	-9.8544302	10.41899	9.8544302	-0.82119	-0.41973001	16.597965	18.779758	283.59033	302.57086	283.59033	302.57086	1	1	1	1	0	0	0	0	3	1	6	6	14	16	2	1	5	2	9	10	5	7	24.183554	28.838741	1.7273967	1.8024213	6	7	0	0	1	5	6	0	1	1	2	1	0	0	0	2.2906082	2.3725212	-2.1082251	-2.1795719	-0.602422	-0.68838459	0.67330587	0.68023324	2.1486189	2.1964631	-2.1069605	-2.4584787	-0.52581239	-0.51509184	0.73113877	0.77546245	2.1927481	2.2551029	-1.8127911	-1.8710064	-0.4437243	-0.49955964	0.80172598	0.85429859	2.4353344	2.4999037	7.7440348	8.0602417	1	1	0.11111111	0.1	6	6	14	16	1	1	9	10	1	2	1	1	0.11111111	0.1	7	9	0	0	6.6902347	7.5604777	4.6120768	5.1729641	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.6983771	2.4381456	2.7531488	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0943199	1.1108104	0.79981369	0.80752075	5	5	6.8252406	1.4656918	3.5588603	3.8225718	-13.815405	-17.946651	-8.2030735	-13.723841	6.43E-15	0.000605328	0	0	1.75E+13	1.47E+10	-1.757696	-1.1501082	1.75E+13	1.47E+10	-13.577454	-11.24796	4.8374667	3.8103621	11.028571	4.6808038	6.6319876	7.5559936	5.6123314	4.2228112	-0.74393076	-0.81678796	-0.4466292	-0.44621044	0.14464548	0.073166974	1.8860688	1.9877093	-0.85420048	-1.3703325	-0.35519421	-0.25552505	0.19518203	0.21281806	1.9413732	2.0563865	-0.40433091	-0.42886415	-0.22745392	-0.21586189	0.23895784	0.19327648	2.1641028	2.2691174	0	0.013010414	4.2051477	2.3481956	5.223218	6.7825165	2.3372505	2.1605244	0.36937088	1.0793904	0.66366661	1.0793904	-1.1994917	-1.4772167	0	0	4.2110958	4.4066896	3.3045428	3.6452587	-0.98941857	0	5.0289755	14	10.662715	14	1.0665716	1	3.5724137	0	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.6048775	5.1411953	1.9658833	2.0375628	1.1377991	1.3000227	1.0058502	1.0475509	3	2	1	2	0	0	0.34999999	1.039	-0.096139997	-1.93198	3.0992768	3.6127582	-38954.039	-45854.246	-153417.78	-184585.7	-58.596489	-60.72636	-10.13499	-9.78195	10.13499	9.78195	-0.83222997	-0.53845	3.3054912	3.6606224	0	0.23834459	0.25841072	0.76165539	0.75827903	6	6	1	1	1	1	0	0	0.93815309	0.98730266	-0.93815309	-0.98730266	0.3120023	0.25279963	0.34904024	0.37056294	33.491833	2.2085397	19.270084	17.061544	0	9.0208454	0	17.238026	10.324173	12.949531	14.708499	0	0	0	24.509808	36.764713	0	12.254904	0	0	0	0	11.908636	19.249496	13.566921	7.7675405	6.6511192	0.59751678	0.67716181	0.39844009	0.58117402	0.20891385	0.23009294	0.40248325	0.32283816	0.60155988	0.41882598	0.19356941	0.092745222	77.271721	94.548569	51.526844	81.146294	27.017036	32.126675	52.049709	45.076206	77.794586	58.478485	25.032671	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	2.9759812	4.1265817	-35453.691	-41918.426	-149043	-178435.5	-58.707218	-57.612	-10.50336	-9.90271	10.50336	9.90271	-0.86044002	-0.47849	541.60614	742.46002	129.0889	190.27182	412.51724	558.33264	541.60614	736.31555	197.30675	334.21799	344.29938	397.04257	0	11.199457	129.32143	139.62477	129.32143	139.62477	3	3	0	0	2.0974584	2.3100836	1	1	0.44444445	0.1	0.7798	0.92460001	0	32.897186	24.530994	5.2587838	0	9.1210184	25.385227	0	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	14.960114	3.1196301	3.4917901	23.862217	23.862217	16.78553	14.960114	25.385227	9.1210184	3.185575	3.185575	0	32.897186	69.71508	70.572739	7.7454643	5.2587838	0	0	2.0112195	2.0998321	1.2804022	1.3622534	0	0.23951356	50.189999	43.09	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.2245147	6.0047355	6.3255587	129.32143	139.62477	153.92461	172.29155	112.5	125.25	136.80829	149.68489	5.6825762	13.566921	0	17.742489	74.424538	86.372002	14.708499	12.949531	32.816418	31.30941	3.3070178	4.9249148	0.12466139	0.14684255	3.1530972	3.0816863	2.5719986	2.5808988	1.6554655	1.7375124	0.80170971	0.71154869	0.36061653	0.27687454	0.11177524	0.11850154	0.002333847	0.04018487	0	0.00894129	340.25	349.125	190.875	195.875	139.375	139.125	117.875	116.375	100.25	95.625	80.375	76.125	47.75	45.625	27.125	25.625	0.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.5	8.944272	0.70710677	8.9582367	0.5	-2.1003647	-2.1330264	-2.0639584	-2.1328228	-2.0527258	-2.1126509	-5.282989	-6.7033072	-5.1206675	-6.5436726	-4.9719095	-6.3851299	1.1482617	1.1535875	243.75	182.5	299.625	240.875	204	171.875	77.5	54	27.625	19.375	8.125	8.5	0.25	3.125	0	0.75	0.2044843	0.1868823	0.06892895	0.081632651	1.2223293	1.1817287	1.1438199	1.1879597	1.326102	1.3527604	1.5725712	1.6029252	1.7542367	1.7755625	1.587697	1.6766498	0.66949153	1.1896778	0.64662075	1.0805539	0.58098698	0.77492368	1.1939826	1.2737231	1.6563478	1.7210966	1.9915111	2.9694695	2.0577304	4.2259054	2.5141923	4.9202313	4.991188	5.6075969	0	5.4369473	1.2103776	1.2415198	250.85149	267.61554	303.625	332.25	711.75	726.875	434.375	466	219.75	238.875	81	75.375	28.5	26	8.125	9.5	0.25	3.125	0	0.75	468	544.375	134.75	225.125	15.75	67	3.5	21.375	0.875	6.625	0	1	0	0	123.111	139.129	88	117	9	11	40	46
Nicotinic acid	4-fluorobenzamide	No	OP	O=C(O)c1cnccc1	Fc1ccc(C(=O)N)cc1	3.0532367	3.203939	-38852.559	-45919.805	-153810.73	-184524.64	-57.534939	-61.094421	-10.41899	-9.86199	10.41899	9.86199	-0.82119	-0.46634001	16.597965	18.779758	283.59033	303.58441	283.59033	303.58441	1	1	1	1	0	0	0	0	3	1	6	6	14	16	2	1	5	2	9	10	5	7	24.183554	28.838741	1.7273967	1.8024213	6	7	0	0	1	5	6	0	1	1	2	1	0	0	0	2.2906082	2.3101141	-2.1082251	-2.1809549	-0.602422	-0.64028955	0.67330587	0.70537823	2.1486189	2.1939373	-2.1069605	-2.4582746	-0.52581239	-0.53807992	0.73113877	0.80591482	2.1927481	2.2552028	-1.8127911	-1.870954	-0.4437243	-0.49986199	0.80172598	0.85431087	2.4353344	2.4999866	7.7440348	8.0602417	1	1	0.11111111	0.1	6	6	14	16	1	1	9	10	1	2	1	1	0.11111111	0.1	7	9	0	0	6.6902347	7.5604777	4.6120768	5.1729641	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.6983771	2.4381456	2.7531488	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0943199	1.118625	0.79981369	0.80752075	5	6	6.8252406	7.1345716	3.5588603	3.7964928	-13.815405	-12.210882	-8.2030735	-7.9921207	6.43E-15	0.000320187	0	0	1.75E+13	1.98E+09	-1.757696	-1.1568439	1.75E+13	1.98E+09	-13.577454	-11.132439	4.8374667	3.8902905	11.028571	4.6158848	6.6319876	7.439589	5.6123314	4.2187614	-0.74393076	-0.81678236	-0.4466292	-0.42274049	0.14464548	0.083852582	1.8860688	1.9866716	-0.85420048	-1.370327	-0.35519421	-0.26386139	0.19518203	0.19742072	1.9413732	2.0564928	-0.40433091	-0.42888248	-0.22745392	-0.21605732	0.23895784	0.19305076	2.1641028	2.2691667	0	0.012737607	4.2051477	2.3620028	5.223218	6.818965	2.3372505	2.2499313	0.36937088	1.068455	0.66366661	1.068455	-1.1994917	-1.4678738	0	0	4.2110958	4.4143071	3.3045428	3.6462815	-0.98941857	0	5.0289755	14	10.662715	14	1.0665716	1	3.5724137	0	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.6048775	5.1411953	1.9658833	2.0375628	1.1377991	1.3000227	1.0058502	1.0475509	3	2	1	2	0	0	0.34999999	1.002	-0.096139997	-1.93198	3.0992768	2.9925811	-38954.039	-45854.699	-153417.78	-183894.05	-58.596489	-61.112549	-10.13499	-9.8385401	10.13499	9.8385401	-0.83222997	-0.58873999	3.3054912	3.6606224	0	0.23834459	0.16856758	0.76165539	0.84480917	6	6	1	1	1	1	0	0	0.93815309	0.98409289	-0.93815309	-0.98409289	0.3120023	0.25353727	0.34904024	0.37177253	33.491833	2.2085397	19.270084	17.061544	0	9.0208454	0	17.238026	10.324173	12.949531	14.708499	0	0	0	24.509808	49.019615	0	0	0	0	0	0	11.908636	19.249496	13.566921	7.7675405	6.6511192	0.59751678	0.67716181	0.39844009	0.58117402	0.20891385	0.23009294	0.40248325	0.32283816	0.60155988	0.41882598	0.19356941	0.092745222	77.271721	94.548569	51.526844	81.146294	27.017036	32.126675	52.049709	45.076206	77.794586	58.478485	25.032671	12.949531	0.40000001	0.5	0.66666669	1	2.9759812	3.1406932	-35453.691	-41918.805	-149043	-177800.31	-58.707218	-57.989578	-10.50336	-9.8834496	10.50336	9.8834496	-0.86044002	-0.49904999	541.60614	792.63965	129.0889	132.72563	412.51724	665.1803	541.60614	787.37335	197.30675	650.1153	344.29938	111.38602	0	31.1383	129.32143	139.62477	129.32143	139.62477	3	3	0	0	2.0974584	2.3868716	1	1	0.44444445	0.80000001	0.7798	0.92460001	0	32.897186	24.530994	5.2587838	0	9.1210184	25.385227	0	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	14.960114	3.1196301	3.4917901	23.862217	23.862217	16.78553	14.960114	25.385227	9.1210184	3.185575	3.185575	0	32.897186	69.71508	70.572739	7.7454643	5.2587838	0	0	2.0112195	2.1110718	1.2804022	1.3484192	0	0.23825771	50.189999	43.09	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.3442218	6.0047355	6.3056221	129.32143	139.62477	153.92461	172.29155	112.5	124.375	136.80829	149.40187	5.6825762	13.566921	0	17.742489	74.424538	86.372002	14.708499	12.949531	32.816418	31.30941	3.3070178	4.568294	0.12466139	0.16484201	3.1530972	3.0992005	2.5719986	2.7293446	1.6554655	1.7850584	0.80170971	0.6602568	0.36061653	0.25925651	0.11177524	0.11003666	0.002333847	0.044519778	0	0.010078293	340.25	348.875	190.875	197.5	139.375	142.25	117.875	114	100.25	95.875	80.375	76.75	47.75	51.75	27.125	27.625	0.5	2.6925824	0.5	2.9154758	0.70710677	0.5	0.5	0.5	8.944272	0.70710677	8.9582367	0.5	-2.1003647	-1.9891332	-2.0639584	-1.9867303	-2.0527258	-1.985678	-5.282989	-6.658145	-5.1206675	-6.6081691	-4.9719095	-6.4288044	1.1482617	1.1579359	243.75	189	299.625	262	204	166.5	77.5	46.875	27.625	17	8.125	7.875	0.25	3.375	0	0.75	0.2044843	0.17135325	0.06892895	0.077850878	1.2223293	0.29789823	1.1438199	0.31162587	1.326102	0.27473885	1.5725712	0.30035618	1.7542367	0.31552923	1.587697	0.36928648	0.66949153	0.85033143	0.64662075	0.94210261	0.58098698	0.73290032	1.1939826	0.84890312	1.6563478	1.2187068	1.9915111	3.1337507	2.0577304	4.5908208	2.5141923	5.2666216	4.991188	5.7461066	0	5.5868449	1.2103776	1.2334358	250.85149	267.13998	303.625	329.5	711.75	735	434.375	483.875	219.75	234	81	68.125	28.5	24.375	8.125	8.875	0.25	3.375	0	0.75	468	546	134.75	221.875	15.75	67.5	3.5	21.25	0.875	7.375	0	1	0	0	123.111	139.129	88	120	9	11	40	46
Nicotinic acid	2-aminobenzamide	No	OP	O=C(O)c1cnccc1	O=C(N)c1c(N)cccc1	3.0532367	2.2189722	-38852.559	-40148.902	-153810.73	-183499.97	-57.534939	-20.53467	-10.41899	-8.63622	10.41899	8.63622	-0.82119	0.053100001	16.597965	20.656343	283.59033	308.10962	283.59033	308.10962	1	1	1	1	0	0	0	0	3	1	6	6	14	18	2	2	5	3	9	10	5	6	24.183554	29.407166	1.7273967	1.6337314	6	7	0	0	0	5	8	0	1	2	2	1	0	0	0	2.2906082	2.4522195	-2.1082251	-2.2480648	-0.602422	-0.58885878	0.67330587	0.64241576	2.1486189	2.2159851	-2.1069605	-2.4759295	-0.52581239	-0.50403792	0.73113877	0.71410692	2.1927481	2.3075993	-1.8127911	-1.9053283	-0.4437243	-0.43794417	0.80172598	0.78835034	2.4353344	2.5501466	7.7440348	8.3836555	1	1	0.11111111	0.1	6	6	14	18	1	1	9	10	1	2	1	1	0.11111111	0.1	7	11	0	0	6.6902347	7.5604777	4.6120768	5.3723497	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.7152143	2.4381456	2.8588247	1.4940169	2.0773504	2.1498299	2.9831634	0	0	0	0	1.0943199	1.0295198	0.79981369	0.7406894	5	5	6.8252406	6.3706112	3.5588603	3.4829121	-13.815405	-16.029202	-8.2030735	-11.524814	6.43E-15	-1.05E-05	0	0	1.75E+13	1.60E+10	-1.757696	-1.43739	1.75E+13	1.60E+10	-13.577454	-15.792413	4.8374667	4.9415522	11.028571	8.9780388	6.6319876	9.4709711	5.6123314	4.5043888	-0.74393076	-0.81865031	-0.4466292	-0.39763567	0.14464548	0.088898718	1.8860688	2.0497088	-0.85420048	-1.3712355	-0.35519421	-0.27037066	0.19518203	0.16414806	1.9413732	2.1414514	-0.40433091	-0.42923671	-0.22745392	-0.20552336	0.23895784	0.20823753	2.1641028	2.3566337	0	0.032059215	4.2051477	2.8666456	5.223218	8.6487761	2.3372505	1.0265099	0.36937088	0.30501065	0.66366661	0.30501065	-1.1994917	-1.0237041	0	0	4.2110958	4.5330167	3.3045428	3.9539866	-0.98941857	0	5.0289755	14	10.662715	14	1.0665716	1	3.5724137	0	7.1111112	8.1000004	3.2396693	3.4082839	2	1.9911112	4.6048775	4.929759	1.9658833	1.9419332	1.1377991	1.0737507	1.0058502	0.95732629	3	3	1	4	0	0	0.34999999	0.175	-0.096139997	-1.35788	3.0992768	2.6798637	-38954.039	-40233.883	-153417.78	-182483.59	-58.596489	-14.18499	-10.13499	-9.05373	10.13499	9.05373	-0.83222997	-0.13756	3.3054912	3.8726499	1	0.23834459	0.35404745	0.76165539	0.69511789	6	6	1	1	1	1	0	0	0.93815309	1.147725	-0.93815309	-1.147725	0.3120023	0.21869878	0.34904024	0.31873158	33.491833	6.6995511	19.270084	19.270084	0	17.238026	0	17.238026	10.324173	0	14.708499	12.949531	0	0	24.509808	24.509808	0	24.509808	0	0	0	0	0	19.249496	13.566921	7.7675405	13.302238	0.59751678	0.73326886	0.39844009	0.50835174	0.20891385	0.17998688	0.40248325	0.26673114	0.60155988	0.49164829	0.19356941	0.086744271	77.271721	109.4653	51.526844	75.888779	27.017036	26.86916	52.049709	39.818691	77.794586	73.395218	25.032671	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	2.9759812	2.4189439	-35453.691	-36224.391	-149043	-177306	-58.707218	-17.047489	-10.50336	-8.7795601	10.50336	8.7795601	-0.86044002	-0.05291	541.60614	637.98816	129.0889	220.45862	412.51724	432.83667	541.60614	622.68097	197.30675	254.52158	344.29938	365.53561	0	17.930964	129.32143	149.284	129.32143	149.284	3	3	0	0	2.0974584	2.1646671	1	1	0.44444445	0.80000001	0.7798	0.36770001	0	65.794373	24.530994	5.2587838	0	0	25.385227	0	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	2.7567475	3.1196301	3.9372301	23.862217	23.862217	16.78553	0	25.385227	0	3.185575	3.185575	0	35.653934	69.71508	103.46992	7.7454643	5.2587838	0	0	2.0112195	1.984935	1.2804022	1.6106752	0	0.35540438	50.189999	69.110001	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.1508632	6.0047355	6.3392239	129.32143	149.284	153.92461	183.82065	112.5	132.25	136.80829	157.31451	5.6825762	13.566921	0	35.484978	74.424538	72.142067	14.708499	12.949531	32.816418	49.051899	3.3070178	4.9430699	0.12466139	0.12181619	3.1530972	3.0457585	2.5719986	2.4584846	1.6554655	1.4624206	0.80170971	0.74552757	0.36061653	0.40909031	0.11177524	0.16227962	0.002333847	0.046907317	0	0.009688074	340.25	391.75	190.875	223.125	139.375	161.125	117.875	141.75	100.25	121.875	80.375	99.5	47.75	58.5	27.125	26.625	0.5	1.5	0.5	1.8708287	0.70710677	0.5	0.5	0.5	8.944272	0.5	8.9582367	0.70710677	-2.1003647	-2.289876	-2.0639584	-2.2656791	-2.0527258	-2.2632754	-5.282989	-6.5443988	-5.1206675	-6.4676003	-4.9719095	-6.3844833	1.1482617	1.1543583	243.75	107.75	299.625	119.75	204	86.75	77.5	46.625	27.625	26.375	8.125	11.375	0.25	3.375	0	0.75	0.2044843	0.2412723	0.06892895	0.093474425	1.2223293	1.3850446	1.1438199	1.2607645	1.326102	1.4270899	1.5725712	1.713975	1.7542367	1.9282697	1.587697	1.8566084	0.66949153	0.81833237	0.64662075	0.40691942	0.58098698	0.70068598	1.1939826	1.6926985	1.6563478	2.4731805	1.9915111	3.0386999	2.0577304	3.532249	2.5141923	4.1434016	4.991188	5.2007809	0	5.1734214	1.2103776	1.2566659	250.85149	274.73492	303.625	345.25	711.75	744.5	434.375	452.375	219.75	225.125	81	88.25	28.5	38.875	8.125	13.25	0.25	3.375	0	0.75	468	636.75	134.75	332.625	15.75	138.375	3.5	41.625	0.875	12.5	0	1.875	0	0	123.111	136.15399	88	114	9	12	40	46
Nicotinic acid	3-aminobenzamide	No	OP	O=C(O)c1cnccc1	O=C(N)c1cc(N)ccc1	3.0532367	2.9128702	-38852.559	-40146.035	-153810.73	-180242.09	-57.534939	-17.667191	-10.41899	-8.7824402	10.41899	8.7824402	-0.82119	-0.016759999	16.597965	20.656343	283.59033	309.42484	283.59033	309.42484	1	1	1	1	0	0	0	0	3	1	6	6	14	18	2	2	5	3	9	10	5	6	24.183554	29.407166	1.7273967	1.6337314	6	7	0	0	0	5	8	0	1	2	2	1	0	0	0	2.2906082	2.3725212	-2.1082251	-2.2426498	-0.602422	-0.62760341	0.67330587	0.67294776	2.1486189	2.2047243	-2.1069605	-2.4631865	-0.52581239	-0.55508518	0.73113877	0.72158754	2.1927481	2.3067453	-1.8127911	-1.9001088	-0.4437243	-0.46194521	0.80172598	0.82784945	2.4353344	2.5379484	7.7440348	8.3836555	1	1	0.11111111	0.1	6	6	14	18	1	1	9	10	1	2	1	1	0.11111111	0.1	7	11	0	0	6.6902347	7.5604777	4.6120768	5.3723497	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.6983771	2.4381456	2.8528416	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0943199	1.0246773	0.79981369	0.7406894	5	5	6.8252406	-8.358572	3.5588603	3.4305058	-13.815405	-28.715572	-8.2030735	-23.698578	6.43E-15	1.13E-14	0	0	1.75E+13	3.17E+09	-1.757696	-3.3980589	1.75E+13	3.17E+09	-13.577454	-16.74366	4.8374667	4.786902	11.028571	7.1527019	6.6319876	7.1225986	5.6123314	5.0169935	-0.74393076	-0.81848097	-0.4466292	-0.41643015	0.14464548	0.10439644	1.8860688	2.0406981	-0.85420048	-1.3703313	-0.35519421	-0.29977974	0.19518203	0.17295158	1.9413732	2.1367977	-0.40433091	-0.42874932	-0.22745392	-0.21806337	0.23895784	0.22748029	2.1641028	2.3474839	0	0	4.2051477	2.9605122	5.223218	8.4000216	2.3372505	1.1327678	0.36937088	0.3272489	0.66366661	0.3272489	-1.1994917	-1.0333688	0	0	4.2110958	4.5120902	3.3045428	3.9511769	-0.98941857	0	5.0289755	14	10.662715	14	1.0665716	1	3.5724137	0	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.6048775	4.929759	1.9658833	1.9419332	1.1377991	1.232622	1.0058502	0.95732629	3	3	1	4	0	0	0.34999999	0.214	-0.096139997	-1.35788	3.0992768	2.9622891	-38954.039	-40231.828	-153417.78	-179540.73	-58.596489	-12.05693	-10.13499	-9.0565796	10.13499	9.0565796	-0.83222997	-0.2687	3.3054912	3.8689115	1	0.23834459	0.2592518	0.76165539	0.74074817	6	6	1	1	1	1	0	0	0.93815309	1.1207165	-0.93815309	-1.1207165	0.3120023	0.22267117	0.34904024	0.32645026	33.491833	8.9080906	19.270084	17.061544	0	17.238026	0	17.238026	10.324173	12.949531	14.708499	0	0	0	24.509808	36.764713	0	12.254904	0	0	0	0	0	19.249496	13.566921	7.7675405	13.302238	0.59751678	0.73326886	0.39844009	0.50835174	0.20891385	0.17998688	0.40248325	0.26673114	0.60155988	0.49164829	0.19356941	0.086744271	77.271721	109.4653	51.526844	75.888779	27.017036	26.86916	52.049709	39.818691	77.794586	73.395218	25.032671	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	2.9759812	3.3761637	-35453.691	-36223.77	-149043	-174455.06	-58.707218	-16.428181	-10.50336	-8.8336496	10.50336	8.8336496	-0.86044002	-0.29469001	541.60614	726.82916	129.0889	188.43179	412.51724	538.3974	541.60614	726.82916	197.30675	201.24573	344.29938	525.58344	0	0	129.32143	149.284	129.32143	149.284	3	3	0	0	2.0974584	2.3104734	1	1	0.44444445	0.1	0.7798	0.36770001	0	65.794373	24.530994	5.2587838	0	0	25.385227	0	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	2.7567475	3.1196301	3.9372301	23.862217	23.862217	16.78553	0	25.385227	0	3.185575	3.185575	0	35.653934	69.71508	103.46992	7.7454643	5.2587838	0	0	2.0112195	2.2819862	1.2804022	1.4450009	0	0	50.189999	69.110001	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.2245147	6.0047355	6.3255587	129.32143	149.284	153.92461	183.82065	112.5	132.875	136.80829	157.33577	5.6825762	13.566921	0	35.484978	74.424538	72.142067	14.708499	12.949531	32.816418	49.051899	3.3070178	3.8083701	0.12466139	0.12455545	3.1530972	3.1180155	2.5719986	2.6794379	1.6554655	1.6518432	0.80170971	0.74670166	0.36061653	0.36872867	0.11177524	0.1253714	0.002333847	0.040583614	0	0.007031963	340.25	402.75	190.875	235.125	139.375	166	117.875	137	100.25	116	80.375	97.125	47.75	68	27.125	40	0.5	0.5	0.5	6.5192022	0.70710677	6.5	0.5	0.5	8.944272	0.5	8.9582367	1	-2.1003647	-2.130549	-2.0639584	-2.1158719	-2.0527258	-2.086416	-5.282989	-6.4716015	-5.1206675	-6.3655396	-4.9719095	-6.1932883	1.1482617	1.1638968	243.75	115.25	299.625	127.75	204	99.375	77.5	43.375	27.625	21.5	8.125	9.5	0.25	3	0	0.625	0.2044843	0.20557229	0.06892895	0.077554747	1.2223293	0.99976277	1.1438199	0.91752177	1.326102	0.9850108	1.5725712	1.1728066	1.7542367	1.2709842	1.587697	1.2141224	0.66949153	0.62740135	0.64662075	0.53619069	0.58098698	0.48903179	1.1939826	1.0544099	1.6563478	1.7602912	1.9915111	2.3844273	2.0577304	2.8466473	2.5141923	4.1100221	4.991188	5.5357985	0	5.4688854	1.2103776	1.2454638	250.85149	276.60376	303.625	344.5	711.75	790.75	434.375	490.75	219.75	237.75	81	86.875	28.5	34.125	8.125	10.625	0.25	3	0	0.625	468	675.5	134.75	363	15.75	138.375	3.5	43.5	0.875	12.625	0	1.125	0	0	123.111	136.15399	88	117	9	11	40	46
Nicotinic acid	4-aminobenzamide	No	OP	O=C(O)c1cnccc1	O=C(N)c1ccc(N)cc1	3.0532367	4.4805217	-38852.559	-40146.586	-153810.73	-179483.05	-57.534939	-10.32704	-10.41899	-8.7868795	10.41899	8.7868795	-0.82119	-0.032740001	16.597965	20.656343	283.59033	312.63528	283.59033	312.63528	1	1	1	1	0	0	0	0	3	1	6	6	14	18	2	2	5	3	9	10	5	6	24.183554	29.407166	1.7273967	1.6337314	6	7	0	0	0	5	8	0	1	2	2	1	0	0	0	2.2906082	2.3101141	-2.1082251	-2.2409937	-0.602422	-0.65709436	0.67330587	0.6985597	2.1486189	2.2014573	-2.1069605	-2.4608822	-0.52581239	-0.56988186	0.73113877	0.73287308	2.1927481	2.3064835	-1.8127911	-1.8985142	-0.4437243	-0.48230898	0.80172598	0.85955071	2.4353344	2.5343852	7.7440348	8.3836555	1	1	0.11111111	0.1	6	6	14	18	1	1	9	10	1	2	1	1	0.11111111	0.1	7	11	0	0	6.6902347	7.5604777	4.6120768	5.3723497	3.309401	3.809401	3.9831276	4.5604777	4.3045306	4.6983771	2.4381456	2.8528416	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0943199	1.0217936	0.79981369	0.7406894	5	6	6.8252406	-5.0843997	3.5588603	3.3151786	-13.815405	-25.536432	-8.2030735	-20.521086	6.43E-15	7.51E-14	0	0	1.75E+13	7.04E+09	-1.757696	-1.4797304	1.75E+13	7.04E+09	-13.577454	-16.780739	4.8374667	4.7982702	11.028571	6.7852702	6.6319876	7.3232369	5.6123314	5.0153461	-0.74393076	-0.81820464	-0.4466292	-0.42756274	0.14464548	0.1055593	1.8860688	2.0364206	-0.85420048	-1.3704008	-0.35519421	-0.30048057	0.19518203	0.17859694	1.9413732	2.1343236	-0.40433091	-0.42876142	-0.22745392	-0.22719409	0.23895784	0.23269668	2.1641028	2.3429961	0	0	4.2051477	2.9153798	5.223218	8.605938	2.3372505	1.2316905	0.36937088	0.29679665	0.66366661	0.29679665	-1.1994917	-1.0096807	0	0	4.2110958	4.5291176	3.3045428	3.9534633	-0.98941857	0	5.0289755	14	10.662715	14	1.0665716	1	3.5724137	0	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.6048775	4.929759	1.9658833	1.9419332	1.1377991	1.232622	1.0058502	0.95732629	3	3	1	4	0	0	0.34999999	0.177	-0.096139997	-1.35788	3.0992768	2.9372461	-38954.039	-40234.129	-153417.78	-178776.42	-58.596489	-14.45479	-10.13499	-9.0775003	10.13499	9.0775003	-0.83222997	-0.19419999	3.3054912	3.8689115	1	0.23834459	0.17424335	0.76165539	0.82575667	6	6	1	1	1	1	0	0	0.93815309	1.1186724	-0.93815309	-1.1186724	0.3120023	0.22303516	0.34904024	0.32704726	33.491833	8.9080906	19.270084	17.061544	0	17.238026	0	17.238026	10.324173	12.949531	14.708499	0	0	0	24.509808	49.019615	0	0	0	0	0	0	0	19.249496	13.566921	7.7675405	13.302238	0.59751678	0.73326886	0.39844009	0.50835174	0.20891385	0.17998688	0.40248325	0.26673114	0.60155988	0.49164829	0.19356941	0.086744271	77.271721	109.4653	51.526844	75.888779	27.017036	26.86916	52.049709	39.818691	77.794586	73.395218	25.032671	12.949531	0.40000001	0.5	0.66666669	1	2.9759812	4.1594172	-35453.691	-36224.359	-149043	-173775.84	-58.707218	-17.015091	-10.50336	-8.8759699	10.50336	8.8759699	-0.86044002	-0.28913999	541.60614	770.76691	129.0889	134.30101	412.51724	636.46588	541.60614	770.76691	197.30675	235.88615	344.29938	534.88074	0	0	129.32143	149.284	129.32143	149.284	3	3	0	0	2.0974584	2.3792841	1	1	0.44444445	0.80000001	0.7798	0.36770001	0	65.794373	24.530994	5.2587838	0	0	25.385227	0	27.047791	27.047791	0	0	0	0	69.71508	70.572739	0	0	0	2.7567475	3.1196301	3.9372301	23.862217	23.862217	16.78553	0	25.385227	0	3.185575	3.185575	0	35.653934	69.71508	103.46992	7.7454643	5.2587838	0	0	2.0112195	2.3901646	1.2804022	1.3323669	0	0	50.189999	69.110001	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.3442218	6.0047355	6.3056221	129.32143	149.284	153.92461	183.82065	112.5	133.25	136.80829	157.70715	5.6825762	13.566921	0	35.484978	74.424538	72.142067	14.708499	12.949531	32.816418	49.051899	3.3070178	3.2090032	0.12466139	0.14659829	3.1530972	3.1553359	2.5719986	2.8464582	1.6554655	1.7411575	0.80170971	0.72103351	0.36061653	0.32198253	0.11177524	0.10467169	0.002333847	0.037697069	0	0.011020286	340.25	401.625	190.875	235.625	139.375	167.375	117.875	135.25	100.25	111	80.375	89.875	47.75	68.5	27.125	42.25	0.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.5	8.944272	0.5	8.9582367	0.70710677	-2.1003647	-2.1138227	-2.0639584	-2.0892086	-2.0527258	-2.088433	-5.282989	-6.6319566	-5.1206675	-6.5329041	-4.9719095	-6.4730902	1.1482617	1.168901	243.75	126.25	299.625	151.375	204	103.875	77.5	37.25	27.625	16.625	8.125	8	0.25	2.75	0	0.875	0.2044843	0.17176998	0.06892895	0.071164511	1.2223293	0.61077356	1.1438199	0.60461211	1.326102	0.65250081	1.5725712	0.68821162	1.7542367	0.66166556	1.587697	0.66872382	0.66949153	0.54130256	0.64662075	0.57792807	0.58098698	0.089084595	1.1939826	0.31494364	1.6563478	0.89099669	1.9915111	1.6247994	2.0577304	2.5816176	2.5141923	4.516726	4.991188	5.7285838	0	5.6036353	1.2103776	1.2357669	250.85149	275.84085	303.625	340.875	711.75	805.625	434.375	518.75	219.75	238.125	81	79.625	28.5	28.75	8.125	9.625	0.25	2.75	0	0.875	468	679.375	134.75	367.375	15.75	134.25	3.5	42.375	0.875	12.125	0	1.625	0	0	123.111	136.15399	88	120	9	11	40	46
Nicotinic acid	2-methoxybenzamide	No	OP	O=C(O)c1cnccc1	O=C(N)c1c(OC)cccc1	3.0532367	2.995384	-38852.559	-46021.211	-153810.73	-220117.41	-57.534939	-52.575859	-10.41899	-9.8292398	10.41899	9.8292398	-0.82119	-0.22973999	16.597965	22.785137	283.59033	331.2854	283.59033	331.2854	1	1	1	1	0	0	0	0	3	2	6	6	14	20	2	1	5	3	9	11	5	7	24.183554	31.909237	1.7273967	1.5954618	6	8	0	0	0	5	9	0	1	1	2	2	0	0	0	2.2906082	2.4881821	-2.1082251	-2.2654669	-0.602422	-0.60670066	0.67330587	0.59648627	2.1486189	2.243989	-2.1069605	-2.4597352	-0.52581239	-0.52045107	0.73113877	0.70086473	2.1927481	2.3465519	-1.8127911	-1.9759095	-0.4437243	-0.42278418	0.80172598	0.77380407	2.4353344	2.5452759	7.7440348	12.052863	1	2	0.11111111	0.18181819	6	6	14	20	1	1	9	11	1	2	1	2	0.11111111	0.18181819	7	13	0	0	6.6902347	8.2675848	4.6120768	6.203248	3.309401	4.809401	3.9831276	5.5604777	4.3045306	5.2532187	2.4381456	3.1825221	1.4940169	2.0773504	2.1498299	2.9831634	0	0	0	0	1.0943199	1.0205232	0.79981369	0.7401346	5	5	6.8252406	9.1858606	3.5588603	3.6539509	-13.815405	-17.504257	-8.2030735	-12.714058	6.43E-15	7.42E-05	0	0	1.75E+13	2.90E+11	-1.757696	-5.1534839	1.75E+13	2.90E+11	-13.577454	-10.024281	4.8374667	4.1390438	11.028571	9.4207306	6.6319876	14.10685	5.6123314	4.7901993	-0.74393076	-0.81727076	-0.4466292	-0.41602466	0.14464548	0.041961316	1.8860688	2.090493	-0.85420048	-1.3703688	-0.35519421	-0.30818439	0.19518203	0.14831755	1.9413732	2.1930437	-0.40433091	-0.48356402	-0.22745392	-0.20568039	0.23895784	0.16514039	2.1641028	2.3768101	0	0.11476196	4.2051477	2.8410974	5.223218	7.4527621	2.3372505	2.8699589	0.36937088	0.96922112	0.66366661	0.96922112	-1.1994917	-1.462338	0	0	4.2110958	4.470387	3.3045428	4.2481294	-0.98941857	0	5.0289755	14	10.662715	14	1.0665716	1	3.5724137	0	7.1111112	9.090909	3.2396693	4.1326532	2	2.2145329	4.6048775	6.1692924	1.9658833	2.6813617	1.1377991	1.3794875	1.0058502	1.5038276	3	3	1	2	0	0	0.34999999	0.80299997	-0.096139997	-1.68738	3.0992768	3.8320785	-38954.039	-46155.191	-153417.78	-217576.3	-58.596489	-52.745579	-10.13499	-9.2454205	10.13499	9.2454205	-0.83222997	-0.1874	3.3054912	4.2549458	0	0.23834459	0.4524762	0.76165539	0.65973771	6	6	1	1	1	2	0	0	0.93815309	1.178712	-0.93815309	-1.178712	0.3120023	0.2137899	0.34904024	0.31032941	33.491833	24.997658	19.270084	40.524761	0	0	0	17.238026	10.324173	0	14.708499	12.949531	0	0	24.509808	24.509808	0	24.509808	0	0	0	0	0	19.249496	13.566921	7.7675405	9.1548758	0.59751678	0.78697503	0.39844009	0.42843127	0.20891385	0.1356919	0.40248325	0.21302497	0.60155988	0.57156873	0.19356941	0.077333078	77.271721	131.78006	51.526844	71.741409	27.017036	22.721796	52.049709	35.671326	77.794586	95.709976	25.032671	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	2.9759812	3.1997139	-35453.691	-42331.336	-149043	-213919.22	-58.707218	-46.415001	-10.50336	-9.5819902	10.50336	9.5819902	-0.86044002	-0.27965	541.60614	748.55542	129.0889	320.70947	412.51724	467.61383	541.60614	708.78748	197.30675	284.96066	344.29938	415.4754	0	48.119312	129.32143	167.45139	129.32143	167.45139	3	3	0	0	2.0974584	2.2252886	1	1	0.44444445	0.81818181	0.7798	0.79409999	0	43.897076	24.530994	5.2587838	0	0	25.385227	0	27.047791	27.047791	0	35.383869	0	0	69.71508	70.572739	0	0	0	5.2434282	3.1196301	4.1511898	23.862217	23.862217	16.78553	10.999887	25.385227	0	3.185575	8.4290028	0	32.897186	69.71508	70.572739	7.7454643	5.2587838	0	35.383869	2.0112195	2.0149269	1.2804022	1.5749452	0	0.68258744	50.189999	52.32	0.7642045	0.68403846	4.1699252	4.4594316	2.1498685	2.2482128	6.0047355	6.6247077	129.32143	167.45139	153.92461	204.23987	112.5	148.125	136.80829	175.71942	5.6825762	16.070677	0	17.742489	74.424538	109.55946	14.708499	12.949531	32.816418	33.813168	3.3070178	4.0601296	0.12466139	0.15315774	3.1530972	2.8882437	2.5719986	2.047636	1.6554655	1.1467565	0.80170971	0.61992443	0.36061653	0.33780265	0.11177524	0.17412442	0.002333847	0.06564714	0	0.014935332	340.25	429.625	190.875	243.625	139.375	187.125	117.875	170.625	100.25	153.375	80.375	119.25	47.75	54.875	27.125	21.125	0.5	6.9462218	0.5	0.5	0.70710677	6.9641943	0.5	0.5	8.944272	5.6789083	8.9582367	5.8736701	-2.1003647	-2.1979072	-2.0639584	-2.1844244	-2.0527258	-2.1637459	-5.282989	-6.5606351	-5.1206675	-6.5491452	-4.9719095	-6.4149785	1.1482617	1.1639451	243.75	158.875	299.625	169.75	204	120.625	77.5	58.25	27.625	28	8.125	14.625	0.25	5.625	0	1.25	0.2044843	0.18704075	0.06892895	0.090842493	1.2223293	1.1345094	1.1438199	1.0050646	1.326102	1.1391844	1.5725712	1.3472755	1.7542367	1.5076864	1.587697	1.6306984	0.66949153	0.93731308	0.64662075	0.82503015	0.58098698	0.69701868	1.1939826	1.8703523	1.6563478	2.5844564	1.9915111	2.8060052	2.0577304	2.9317362	2.5141923	3.2543135	4.991188	3.5785017	0	3.3773339	1.2103776	1.290599	250.85149	297.052	303.625	383.375	711.75	716	434.375	387.75	219.75	194.875	81	81.125	28.5	35	8.125	15.5	0.25	5.625	0	1.25	468	557.125	134.75	218	15.75	74.25	3.5	22.875	0.875	7	0	0.875	0	0	123.111	151.16499	88	150	9	14	40	50
Nicotinic acid	3-methoxybenzamide	No	OP	O=C(O)c1cnccc1	O=C(N)c1cc(OC)ccc1	3.0532367	2.4372683	-38852.559	-46021.992	-153810.73	-214664.83	-57.534939	-53.3853	-10.41899	-9.2864799	10.41899	9.2864799	-0.82119	-0.23553	16.597965	22.785137	283.59033	336.28265	283.59033	336.28265	1	1	1	1	0	0	0	0	3	2	6	6	14	20	2	1	5	3	9	11	5	7	24.183554	31.909237	1.7273967	1.5954618	6	8	0	0	0	5	9	0	1	1	2	2	0	0	0	2.2906082	2.3716021	-2.1082251	-2.2609313	-0.602422	-0.6138984	0.67330587	0.58952153	2.1486189	2.2287364	-2.1069605	-2.4584732	-0.52581239	-0.53748995	0.73113877	0.68307871	2.1927481	2.3453846	-1.8127911	-1.9707453	-0.4437243	-0.42037818	0.80172598	0.77024698	2.4353344	2.5346987	7.7440348	12.052863	1	2	0.11111111	0.18181819	6	6	14	20	1	1	9	11	1	2	1	2	0.11111111	0.18181819	7	13	0	0	6.6902347	8.2675848	4.6120768	6.203248	3.309401	4.809401	3.9831276	5.5604777	4.3045306	5.236382	2.4381456	3.1765389	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0943199	1.0222485	0.79981369	0.7401346	5	6	6.8252406	6.3951464	3.5588603	3.5340168	-13.815405	-19.41781	-8.2030735	-7.9871197	6.43E-15	9.01E-05	0	0	1.75E+13	4.57E+10	-1.757696	-5.2762184	1.75E+13	4.57E+10	-13.577454	-12.224558	4.8374667	4.1874585	11.028571	10.522232	6.6319876	6.6607008	5.6123314	11.43069	-0.74393076	-0.81699502	-0.4466292	-0.43150508	0.14464548	0.04745524	1.8860688	2.0783234	-0.85420048	-1.3703276	-0.35519421	-0.34432814	0.19518203	0.14298879	1.9413732	2.1860728	-0.40433091	-0.48338237	-0.22745392	-0.20834	0.23895784	0.16043587	2.1641028	2.3665345	0	0.014320168	4.2051477	2.9072011	5.223218	7.5155182	2.3372505	2.940567	0.36937088	0.92007327	0.66366661	0.92007327	-1.1994917	-1.4282674	0	0	4.2110958	4.4551148	3.3045428	4.2460785	-0.98941857	0	5.0289755	14	10.662715	14	1.0665716	1	3.5724137	0	7.1111112	9.090909	3.2396693	4.1326532	2	2.5	4.6048775	6.1692924	1.9658833	2.6813617	1.1377991	1.557312	1.0058502	1.5038276	3	3	1	2	0	0	0.34999999	0.84200001	-0.096139997	-1.68738	3.0992768	2.4007616	-38954.039	-46150.121	-153417.78	-213193.36	-58.596489	-47.803028	-10.13499	-9.1571102	10.13499	9.1571102	-0.83222997	-0.40705001	3.3054912	4.2512074	0	0.23834459	0.29971701	0.76165539	0.70388353	6	6	1	1	1	2	0	0	0.93815309	1.1404934	-0.93815309	-1.1404934	0.3120023	0.21883751	0.34904024	0.3207891	33.491833	27.206198	19.270084	38.316223	0	0	0	17.238026	10.324173	12.949531	14.708499	0	0	0	24.509808	36.764713	0	12.254904	0	0	0	0	0	19.249496	13.566921	7.7675405	9.1548758	0.59751678	0.78697503	0.39844009	0.42843127	0.20891385	0.1356919	0.40248325	0.21302497	0.60155988	0.57156873	0.19356941	0.077333078	77.271721	131.78006	51.526844	71.741409	27.017036	22.721796	52.049709	35.671326	77.794586	95.709976	25.032671	12.949531	0.40000001	0.5	0.66666669	1	2.9759812	2.4602141	-35453.691	-42333.41	-149043	-209065.2	-58.707218	-52.27676	-10.50336	-9.3828201	10.50336	9.3828201	-0.86044002	-0.35644999	541.60614	902.12683	129.0889	269.89685	412.51724	633.85114	541.60614	900.50568	197.30675	277.06885	344.29938	623.40216	0	1.6558236	129.32143	167.45139	129.32143	167.45139	3	3	0	0	2.0974584	2.442914	1	1	0.44444445	0.18181819	0.7798	0.79409999	0	43.897076	24.530994	5.2587838	0	0	25.385227	0	27.047791	27.047791	0	35.383869	0	0	69.71508	70.572739	0	0	0	5.2434282	3.1196301	4.1511898	23.862217	23.862217	16.78553	10.999887	25.385227	0	3.185575	8.4290028	0	32.897186	69.71508	70.572739	7.7454643	5.2587838	0	35.383869	2.0112195	2.3334084	1.2804022	1.5964022	0	0.27923176	50.189999	52.32	0.7642045	0.68403846	4.1699252	4.4594316	2.1498685	2.4086046	6.0047355	6.6027679	129.32143	167.45139	153.92461	204.23987	112.5	147.875	136.80829	170.41339	5.6825762	16.070677	0	17.742489	74.424538	109.55946	14.708499	12.949531	32.816418	33.813168	3.3070178	5.0051484	0.12466139	0.19775978	3.1530972	2.941407	2.5719986	2.2728724	1.6554655	1.3862908	0.80170971	0.56084126	0.36061653	0.23217136	0.11177524	0.092002586	0.002333847	0.033553623	0	0.005790888	340.25	439	190.875	256.125	139.375	193.125	117.875	163	100.25	131.375	80.375	98.25	47.75	57.875	27.125	33	0.5	6.5	0.5	6.5192022	0.70710677	0.5	0.5	0.5	8.944272	0.5	8.9582367	0.70710677	-2.1003647	-2.1421161	-2.0639584	-2.1287825	-2.0527258	-2.1233294	-5.282989	-6.4073396	-5.1206675	-6.3706994	-4.9719095	-6.1575761	1.1482617	1.1720406	243.75	153.5	299.625	192.25	204	135.25	77.5	47.125	27.625	17.75	8.125	7.125	0.25	2.875	0	0.625	0.2044843	0.1223301	0.06892895	0.048312884	1.2223293	0.6557731	1.1438199	0.57908589	1.326102	0.65317345	1.5725712	0.77698535	1.7542367	0.94503182	1.587697	0.96026289	0.66949153	0.76151299	0.64662075	0.48754361	0.58098698	0.68025154	1.1939826	1.3320113	1.6563478	2.0154154	1.9915111	2.9007404	2.0577304	4.3531113	2.5141923	5.1898084	4.991188	5.6365938	0	5.6027002	1.2103776	1.2812666	250.85149	298.92297	303.625	383	711.75	743.25	434.375	430.375	219.75	202.875	81	67	28.5	23.625	8.125	7.875	0.25	2.875	0	0.625	468	589.75	134.75	238.125	15.75	67.625	3.5	19.875	0.875	5.875	0	0.75	0	0	123.111	151.16499	88	156	9	13	40	50
Nicotinic acid	4-methoxybenzamide	Yes	OP	O=C(O)c1cnccc1	O=C(N)c1ccc(OC)cc1	3.0532367	2.7908022	-38852.559	-46022.719	-153810.73	-212638.92	-57.534939	-54.113819	-10.41899	-9.3162498	10.41899	9.3162498	-0.82119	-0.16508999	16.597965	22.785137	283.59033	335.47723	283.59033	335.47723	1	1	1	1	0	0	0	0	3	2	6	6	14	20	2	1	5	3	9	11	5	7	24.183554	31.909237	1.7273967	1.5954618	6	8	0	0	0	5	9	0	1	1	2	2	0	0	0	2.2906082	2.2813592	-2.1082251	-2.259567	-0.602422	-0.60869431	0.67330587	0.61790943	2.1486189	2.2241788	-2.1069605	-2.4582722	-0.52581239	-0.52005011	0.73113877	0.67466301	2.1927481	2.3450496	-1.8127911	-1.9693396	-0.4437243	-0.4403376	0.80172598	0.78541851	2.4353344	2.5315619	7.7440348	12.052863	1	2	0.11111111	0.18181819	6	6	14	20	1	1	9	11	1	2	1	2	0.11111111	0.18181819	7	13	0	0	6.6902347	8.2675848	4.6120768	6.203248	3.309401	4.809401	3.9831276	5.5604777	4.3045306	5.236382	2.4381456	3.1765389	1.4940169	2.0713673	2.1498299	2.9663265	0	0	0	0	1.0943199	1.0443177	0.79981369	0.7401346	5	7	6.8252406	11.421377	3.5588603	3.6022806	-13.815405	-15.469931	-8.2030735	-4.0764575	6.43E-15	3.76E-14	0	0	1.75E+13	3.32E+09	-1.757696	-5.5599508	1.75E+13	3.32E+09	-13.577454	-11.852871	4.8374667	4.2032394	11.028571	10.610707	6.6319876	7.6923141	5.6123314	11.393473	-0.74393076	-0.81698471	-0.4466292	-0.42801765	0.14464548	0.055204235	1.8860688	2.0724409	-0.85420048	-1.3703341	-0.35519421	-0.3240791	0.19518203	0.14551947	1.9413732	2.1824493	-0.40433091	-0.48338148	-0.22745392	-0.20907372	0.23895784	0.16667524	2.1641028	2.3612549	0	0.010801971	4.2051477	2.8965302	5.223218	7.5536389	2.3372505	3.0559096	0.36937088	0.91999841	0.66366661	0.91999841	-1.1994917	-1.4228939	0	0	4.2110958	4.4672742	3.3045428	4.2477112	-0.98941857	0	5.0289755	14	10.662715	14	1.0665716	1	3.5724137	0	7.1111112	9.090909	3.2396693	4.1326532	2	2.5	4.6048775	6.1692924	1.9658833	2.6813617	1.1377991	1.557312	1.0058502	1.5038276	3	3	1	2	0	0	0.34999999	0.80500001	-0.096139997	-1.68738	3.0992768	2.9642148	-38954.039	-46151.426	-153417.78	-211369.16	-58.596489	-49.903641	-10.13499	-9.2033005	10.13499	9.2033005	-0.83222997	-0.37575999	3.3054912	4.2512074	0	0.23834459	0.14604449	0.76165539	0.85708708	6	6	1	1	1	2	0	0	0.93815309	1.1375433	-0.93815309	-1.1375433	0.3120023	0.21933587	0.34904024	0.32162181	33.491833	27.206198	19.270084	38.316223	0	0	0	17.238026	10.324173	12.949531	14.708499	0	0	0	24.509808	49.019615	0	0	0	0	0	0	0	19.249496	13.566921	7.7675405	9.1548758	0.59751678	0.78697503	0.39844009	0.42843127	0.20891385	0.1356919	0.40248325	0.21302497	0.60155988	0.57156873	0.19356941	0.077333078	77.271721	131.78006	51.526844	71.741409	27.017036	22.721796	52.049709	35.671326	77.794586	95.709976	25.032671	12.949531	0.40000001	0.42857143	0.66666669	0.75	2.9759812	2.9696717	-35453.691	-42333.941	-149043	-207259.55	-58.707218	-52.806019	-10.50336	-9.3819904	10.50336	9.3819904	-0.86044002	-0.28814	541.60614	1021.5976	129.0889	148.96545	412.51724	874.22925	541.60614	1020.0005	197.30675	240.87384	344.29938	779.1087	0	1.6150984	129.32143	167.45139	129.32143	167.45139	3	4	0	0	2.0974584	2.5996466	1	1	0.44444445	0.81818181	0.7798	0.79409999	0	43.897076	24.530994	5.2587838	0	0	25.385227	0	27.047791	27.047791	0	35.383869	0	0	69.71508	70.572739	0	0	0	5.2434282	3.1196301	4.1511898	23.862217	23.862217	16.78553	10.999887	25.385227	0	3.185575	8.4290028	0	32.897186	69.71508	70.572739	7.7454643	5.2587838	0	35.383869	2.0112195	2.6823459	1.2804022	1.248961	0	0.27878299	50.189999	52.32	0.7642045	0.68403846	4.1699252	4.4594316	2.1498685	2.5410447	6.0047355	6.5738969	129.32143	167.45139	153.92461	204.23987	112.5	144.75	136.80829	171.24382	5.6825762	16.070677	0	17.742489	74.424538	109.55946	14.708499	12.949531	32.816418	33.813168	3.3070178	5.7777185	0.12466139	0.19744363	3.1530972	2.9825158	2.5719986	2.3541722	1.6554655	1.4364007	0.80170971	0.55877298	0.36061653	0.23032868	0.11177524	0.086978264	0.002333847	0.033950612	0	0.004726995	340.25	443.375	190.875	259.25	139.375	192.75	117.875	160.75	100.25	135.75	80.375	101.875	47.75	65.5	27.125	39.625	0.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.5	8.944272	0.5	8.9582367	0.70710677	-2.1003647	-2.1104138	-2.0639584	-2.1099284	-2.0527258	-2.0933106	-5.282989	-6.4074283	-5.1206675	-6.3240848	-4.9719095	-6.3221684	1.1482617	1.1757103	243.75	168.875	299.625	204.875	204	141	77.5	45.5	27.625	17.125	8.125	7.875	0.25	2.5	0	0.5	0.2044843	0.11997406	0.06892895	0.052099533	1.2223293	0.69625354	1.1438199	0.69731128	1.326102	0.99574584	1.5725712	1.2582181	1.7542367	1.4440287	1.587697	0.87712914	0.66949153	0.088403128	0.64662075	0.41167235	0.58098698	0.82210129	1.1939826	1.6333593	1.6563478	2.3517029	1.9915111	3.4187515	2.0577304	4.7999978	2.5141923	5.8536463	4.991188	6.1035085	0	6.0469999	1.2103776	1.2733648	250.85149	298.0293	303.625	379.5	711.75	765.625	434.375	449.875	219.75	206.625	81	65.5	28.5	23.125	8.125	8.375	0.25	2.5	0	0.5	468	596.75	134.75	245	15.75	65.625	3.5	20	0.875	6	0	0.5	0	0	123.111	151.16499	88	162	9	13	40	50
Nicotinic acid	2-methylbenzamide	No	OP	O=C(O)c1cnccc1	O=C(N)c1c(C)cccc1	3.0532367	3.3556333	-38852.559	-38641.793	-153810.73	-181376.33	-57.534939	-22.184971	-10.41899	-9.5841103	10.41899	9.5841103	-0.82119	-0.076520003	16.597965	21.983137	283.59033	316.92264	283.59033	316.92264	1	1	1	1	0	0	0	0	3	1	6	6	14	19	2	1	5	2	9	10	5	7	24.183554	28.181297	1.7273967	1.4832262	6	8	0	0	0	5	9	0	1	1	2	1	0	0	0	2.2906082	2.4522195	-2.1082251	-2.2949464	-0.602422	-0.52643955	0.67330587	0.58827847	2.1486189	2.2725887	-2.1069605	-2.4642794	-0.52581239	-0.42567736	0.73113877	0.6819995	2.1927481	2.3768928	-1.8127911	-2.0001154	-0.4437243	-0.3971394	0.80172598	0.72206765	2.4353344	2.5794847	7.7440348	10.136863	1	1	0.11111111	0.1	6	6	14	19	1	1	9	10	1	2	1	1	0.11111111	0.1	7	12	0	0	6.6902347	7.5604777	4.6120768	5.7949996	3.309401	4.809401	3.9831276	5.5604777	4.3045306	4.7152143	2.4381456	3.0701497	1.4940169	2.5773504	2.1498299	3.5605135	0	0	0	0	1.0943199	0.98571372	0.79981369	0.6982491	5	5	6.8252406	9.7442207	3.5588603	2.2760367	-13.815405	-11.468521	-8.2030735	-3.2829742	6.43E-15	0.000135167	0	0	1.75E+13	2.68E+11	-1.757696	-2.0331864	1.75E+13	2.68E+11	-13.577454	-11.72131	4.8374667	4.0835924	11.028571	6.7316403	6.6319876	6.6674309	5.6123314	8.1855469	-0.74393076	-0.81704086	-0.4466292	-0.34146017	0.14464548	0.060865533	1.8860688	2.103482	-0.85420048	-1.3703308	-0.35519421	-0.22331063	0.19518203	0.1405925	1.9413732	2.1954825	-0.40433091	-0.4791854	-0.22745392	-0.18358403	0.23895784	0.16048983	2.1641028	2.3959639	0	0.041193821	4.2051477	1.9822016	5.223218	6.4323268	2.3372505	1.8845091	0.36937088	1.4805064	0.66366661	1.4805064	-1.1994917	-1.6933185	0	0	4.2110958	4.2678919	3.3045428	4.040843	-0.98941857	0	5.0289755	14	10.662715	14	1.0665716	1	3.5724137	0	7.1111112	8.1000004	3.2396693	3.4082839	2	1.9911112	4.6048775	5.2554688	1.9658833	2.0894046	1.1377991	1.1643749	1.0058502	1.09808	3	2	1	2	0	0	0.34999999	1.145	-0.096139997	-2.11092	3.0992768	3.5351949	-38954.039	-38732.316	-153417.78	-180127.56	-58.596489	-20.58934	-10.13499	-9.59478	10.13499	9.59478	-0.83222997	-0.18227001	3.3054912	4.0626645	0	0.23834459	0.35455284	0.76165539	0.68002295	6	6	1	1	1	1	0	0	0.93815309	0.94060105	-0.93815309	-0.94060105	0.3120023	0.26552799	0.34904024	0.38895503	33.491833	15.004698	19.270084	17.061544	0	0	0	17.238026	10.324173	12.949531	14.708499	0	0	0	24.509808	33.211121	0	36.764713	0	0	0	0	0	19.249496	13.566921	7.7675405	6.6511192	0.59751678	0.78243309	0.39844009	0.59163827	0.20891385	0.13262282	0.40248325	0.21756692	0.60155988	0.40836176	0.19356941	0.084944107	77.271721	119.2801	51.526844	90.193871	27.017036	20.21804	52.049709	33.167572	77.794586	62.253799	25.032671	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	2.9759812	3.375421	-35453.691	-35571.645	-149043	-176212.33	-58.707218	-22.473249	-10.50336	-9.6924801	10.50336	9.6924801	-0.86044002	-0.080159999	541.60614	640.38373	129.0889	223.19135	412.51724	428.07513	541.60614	629.50098	197.30675	270.05072	344.29938	357.47525	0	12.857742	129.32143	152.44768	129.32143	152.44768	3	3	0	0	2.0974584	2.1766391	1	1	0.44444445	0.1	0.7798	1.09392	0	32.897186	24.530994	5.2587838	0	0	25.385227	0	27.047791	30.233366	0	0	0	0	69.71508	70.572739	0	0	0	33.326015	3.1196301	3.9696901	23.862217	23.862217	16.78553	0	25.385227	0	3.185575	6.37115	0	32.897186	69.71508	70.572739	7.7454643	5.2587838	0	33.326015	2.0112195	1.934359	1.2804022	1.6966461	0	0.39260253	50.189999	43.09	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.1508632	6.0047355	6.3392239	129.32143	152.44768	153.92461	193.57848	112.5	137.125	136.80829	161.5265	5.6825762	13.566921	0	17.742489	74.424538	97.059509	14.708499	12.949531	32.816418	31.30941	3.3070178	5.5076456	0.12466139	0.24896024	3.1530972	2.9334712	2.5719986	2.1369221	1.6554655	1.086759	0.80170971	0.48707041	0.36061653	0.22500554	0.11177524	0.093774132	0.002333847	0.036886763	0	0.007750335	340.25	443.75	190.875	248.5	139.375	188.625	117.875	166.875	100.25	143.125	80.375	116.875	47.75	61.25	27.125	27.125	0.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.70710677	8.944272	0.5	8.9582367	0.5	-2.1003647	-2.1767681	-2.0639584	-2.1647606	-2.0527258	-2.1616585	-5.282989	-6.4895892	-5.1206675	-6.4377151	-4.9719095	-6.4141817	1.1482617	1.1453627	243.75	130.75	299.625	146.5	204	86.625	77.5	33.875	27.625	14.375	8.125	6.375	0.25	2.75	0	0.5	0.2044843	0.11398277	0.06892895	0.046441946	1.2223293	1.0956171	1.1438199	0.9639799	1.326102	1.0772038	1.5725712	1.3586004	1.7542367	1.5964013	1.587697	1.5651569	0.66949153	0.63523316	0.64662075	0.51671469	0.58098698	0.77928686	1.1939826	2.1253989	1.6563478	3.1520483	1.9915111	3.8580523	2.0577304	4.4489665	2.5141923	5.0633683	4.991188	5.224546	0	5.0328765	1.2103776	1.2822367	250.85149	279.39459	303.625	358.25	711.75	679.625	434.375	359.25	219.75	157.5	81	56	28.5	21.5	8.125	7.75	0.25	2.75	0	0.5	468	548.875	134.75	212.75	15.75	70.875	3.5	22.125	0.875	7.125	0	1.375	0	0	123.111	135.166	88	114	9	12	40	46
Nicotinic acid	3-methylbenzamide	No	OP	O=C(O)c1cnccc1	O=C(N)c1cc(C)ccc1	3.0532367	3.3975573	-38852.559	-38642.844	-153810.73	-178162.97	-57.534939	-23.237789	-10.41899	-9.6496096	10.41899	9.6496096	-0.82119	-0.17439	16.597965	21.983137	283.59033	320.50458	283.59033	320.50458	1	1	1	1	0	0	0	0	3	1	6	6	14	19	2	1	5	2	9	10	5	7	24.183554	28.181297	1.7273967	1.4832262	6	8	0	0	0	5	9	0	1	1	2	1	0	0	0	2.2906082	2.3725212	-2.1082251	-2.2890062	-0.602422	-0.57894164	0.67330587	0.6277042	2.1486189	2.2538128	-2.1069605	-2.459646	-0.52581239	-0.47437739	0.73113877	0.69100052	2.1927481	2.3759024	-1.8127911	-1.992982	-0.4437243	-0.43203786	0.80172598	0.77357233	2.4353344	2.564034	7.7440348	10.136863	1	1	0.11111111	0.1	6	6	14	19	1	1	9	10	1	2	1	1	0.11111111	0.1	7	12	0	0	6.6902347	7.5604777	4.6120768	5.7949996	3.309401	4.809401	3.9831276	5.5604777	4.3045306	4.6983771	2.4381456	3.0641665	1.4940169	2.5713673	2.1498299	3.5436769	0	0	0	0	1.0943199	0.96289223	0.79981369	0.6982491	5	5	6.8252406	1.9848717	3.5588603	2.1835983	-13.815405	-15.04337	-8.2030735	-9.5909004	6.43E-15	6.37E-15	0	0	1.75E+13	6.33E+11	-1.757696	-3.3202224	1.75E+13	6.33E+11	-13.577454	-12.476346	4.8374667	3.9855051	11.028571	5.2123423	6.6319876	5.4066691	5.6123314	5.4524698	-0.74393076	-0.81707257	-0.4466292	-0.36714935	0.14464548	0.069303557	1.8860688	2.090143	-0.85420048	-1.3703432	-0.35519421	-0.24521233	0.19518203	0.1510638	1.9413732	2.1883729	-0.40433091	-0.47907156	-0.22745392	-0.20004645	0.23895784	0.17579947	2.1641028	2.3837216	0	0.015019448	4.2051477	1.9816669	5.223218	6.4235063	2.3372505	1.8736858	0.36937088	1.4830941	0.66366661	1.4830941	-1.1994917	-1.6928421	0	0	4.2110958	4.2678924	3.3045428	4.040843	-0.98941857	0	5.0289755	14	10.662715	14	1.0665716	1	3.5724137	0	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.6048775	5.2554688	1.9658833	2.0894046	1.1377991	1.336655	1.0058502	1.09808	3	2	1	2	0	0	0.34999999	1.184	-0.096139997	-2.11092	3.0992768	3.4425669	-38954.039	-38729.516	-153417.78	-177262.45	-58.596489	-17.79425	-10.13499	-9.6228704	10.13499	9.6228704	-0.83222997	-0.39816001	3.3054912	4.0589261	0	0.23834459	0.26342458	0.76165539	0.74091768	6	6	1	1	1	1	0	0	0.93815309	0.93862975	-0.93815309	-0.93862975	0.3120023	0.26582408	0.34904024	0.38977951	33.491833	15.004698	19.270084	17.061544	0	0	0	17.238026	10.324173	12.949531	14.708499	0	0	0	24.509808	45.466026	0	24.509808	0	0	0	0	0	19.249496	13.566921	7.7675405	6.6511192	0.59751678	0.78243309	0.39844009	0.59163827	0.20891385	0.13262282	0.40248325	0.21756692	0.60155988	0.40836176	0.19356941	0.084944107	77.271721	119.2801	51.526844	90.193871	27.017036	20.21804	52.049709	33.167572	77.794586	62.253799	25.032671	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	2.9759812	3.3851993	-35453.691	-35572.828	-149043	-173424.64	-58.707218	-23.6556	-10.50336	-9.6903696	10.50336	9.6903696	-0.86044002	-0.31608999	541.60614	729.42969	129.0889	191.73344	412.51724	539.27649	541.60614	727.84949	197.30675	213.15866	344.29938	514.69073	0	1.5803201	129.32143	152.44768	129.32143	152.44768	3	3	0	0	2.0974584	2.3230469	1	1	0.44444445	0.1	0.7798	1.09392	0	32.897186	24.530994	5.2587838	0	0	25.385227	0	27.047791	30.233366	0	0	0	0	69.71508	70.572739	0	0	0	33.326015	3.1196301	3.9696901	23.862217	23.862217	16.78553	0	25.385227	0	3.185575	6.37115	0	32.897186	69.71508	70.572739	7.7454643	5.2587838	0	33.326015	2.0112195	2.343612	1.2804022	1.432463	0	0.28721869	50.189999	43.09	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.2245147	6.0047355	6.3255587	129.32143	152.44768	153.92461	193.57848	112.5	140.375	136.80829	162.81767	5.6825762	13.566921	0	17.742489	74.424538	97.059509	14.708499	12.949531	32.816418	31.30941	3.3070178	5.8931985	0.12466139	0.22512236	3.1530972	2.9285431	2.5719986	2.0772357	1.6554655	1.1664014	0.80170971	0.48307699	0.36061653	0.22631633	0.11177524	0.091122448	0.002333847	0.037723511	0	0.002318737	340.25	439.625	190.875	255.25	139.375	194	117.875	170.875	100.25	147	80.375	104	47.75	58.375	27.125	31.875	0.5	6.5	0.5	0.5	0.70710677	6.5192022	0.5	0.5	8.944272	0.5	8.9582367	1	-2.1003647	-2.0950401	-2.0639584	-2.0781298	-2.0527258	-2.0758641	-5.282989	-6.4584117	-5.1206675	-6.4049492	-4.9719095	-5.9722304	1.1482617	1.1572834	243.75	135.125	299.625	145.375	204	101.75	77.5	38.5	27.625	16.25	8.125	7.25	0.25	3	0	0.25	0.2044843	0.11340206	0.06892895	0.045354791	1.2223293	1.1332322	1.1438199	1.0308877	1.326102	1.256081	1.5725712	1.5414611	1.7542367	1.802081	1.587697	1.5866282	0.66949153	0.74815756	0.64662075	0.46073383	0.58098698	0.91160041	1.1939826	2.3083344	1.6563478	3.3034763	1.9915111	4.1188235	2.0577304	4.6437812	2.5141923	5.2100401	4.991188	5.532908	0	5.4720721	1.2103776	1.2791324	250.85149	286.81549	303.625	366.875	711.75	691.75	434.375	368.375	219.75	167.5	81	57.375	28.5	22	8.125	7.75	0.25	3	0	0.25	468	556.625	134.75	223	15.75	65.75	3.5	18.875	0.875	5.75	0	0.5	0	0	123.111	135.166	88	117	9	11	40	46
Nicotinic acid	4-methylbenzamide	No	OP	O=C(O)c1cnccc1	O=C(N)c1ccc(C)cc1	3.0532367	3.805017	-38852.559	-38643.016	-153810.73	-177404.09	-57.534939	-23.245331	-10.41899	-9.65347	10.41899	9.65347	-0.82119	-0.21768001	16.597965	21.983137	283.59033	321.11249	283.59033	321.11249	1	1	1	1	0	0	0	0	3	1	6	6	14	19	2	1	5	2	9	10	5	7	24.183554	28.181297	1.7273967	1.4832262	6	8	0	0	0	5	9	0	1	1	2	1	0	0	0	2.2906082	2.3101141	-2.1082251	-2.2873402	-0.602422	-0.64700824	0.67330587	0.69764048	2.1486189	2.2483799	-2.1069605	-2.4589057	-0.52581239	-0.53807992	0.73113877	0.69487619	2.1927481	2.3756328	-1.8127911	-1.9910978	-0.4437243	-0.47558349	0.80172598	0.85431087	2.4353344	2.5595021	7.7440348	10.136863	1	1	0.11111111	0.1	6	6	14	19	1	1	9	10	1	2	1	1	0.11111111	0.1	7	12	0	0	6.6902347	7.5604777	4.6120768	5.7949996	3.309401	4.809401	3.9831276	5.5604777	4.3045306	4.6983771	2.4381456	3.0641665	1.4940169	2.5713673	2.1498299	3.5436769	0	0	0	0	1.0943199	0.96289223	0.79981369	0.6982491	5	6	6.8252406	1.7620943	3.5588603	2.2089384	-13.815405	-15.279956	-8.2030735	-9.8216419	6.43E-15	4.26E-14	0	0	1.75E+13	3.92E+09	-1.757696	-1.7270333	1.75E+13	3.92E+09	-13.577454	-12.511865	4.8374667	3.9617312	11.028571	5.1879759	6.6319876	5.4130669	5.6123314	5.4583135	-0.74393076	-0.8170014	-0.4466292	-0.38691753	0.14464548	0.080421023	1.8860688	2.0835216	-0.85420048	-1.3703294	-0.35519421	-0.26386139	0.19518203	0.16445385	1.9413732	2.1845284	-0.40433091	-0.47882202	-0.22745392	-0.21605732	0.23895784	0.19305076	2.1641028	2.3775785	0	0.013499177	4.2051477	1.9816463	5.223218	6.4246197	2.3372505	1.8747274	0.36937088	1.4827996	0.66366661	1.4827996	-1.1994917	-1.6924021	0	0	4.2110958	4.2678924	3.3045428	4.040843	-0.98941857	0	5.0289755	14	10.662715	14	1.0665716	1	3.5724137	0	7.1111112	8.1000004	3.2396693	3.4082839	2	2.2857144	4.6048775	5.2554688	1.9658833	2.0894046	1.1377991	1.336655	1.0058502	1.09808	3	2	1	2	0	0	0.34999999	1.147	-0.096139997	-2.11092	3.0992768	3.4966872	-38954.039	-38729.77	-153417.78	-176482.55	-58.596489	-18.04668	-10.13499	-9.6500702	10.13499	9.6500702	-0.83222997	-0.46908	3.3054912	4.0589261	0	0.23834459	0.17617375	0.76165539	0.82792163	6	6	1	1	1	1	0	0	0.93815309	0.93841612	-0.93815309	-0.93841612	0.3120023	0.26587591	0.34904024	0.38986835	33.491833	15.004698	19.270084	17.061544	0	0	0	17.238026	10.324173	12.949531	14.708499	0	0	0	24.509808	43.257484	0	26.718348	0	0	0	0	0	19.249496	13.566921	7.7675405	6.6511192	0.59751678	0.78243309	0.39844009	0.59163827	0.20891385	0.13262282	0.40248325	0.21756692	0.60155988	0.40836176	0.19356941	0.084944107	77.271721	119.2801	51.526844	90.193871	27.017036	20.21804	52.049709	33.167572	77.794586	62.253799	25.032671	12.949531	0.40000001	0.5	0.66666669	1	2.9759812	3.7616386	-35453.691	-35572.949	-149043	-172734.45	-58.707218	-23.77895	-10.50336	-9.6449203	10.50336	9.6449203	-0.86044002	-0.34959999	541.60614	773.29382	129.0889	135.95567	412.51724	638.9184	541.60614	771.71356	197.30675	253.41277	344.29938	518.30072	0	1.5803201	129.32143	152.44768	129.32143	152.44768	3	3	0	0	2.0974584	2.3918753	1	1	0.44444445	0.1	0.7798	1.09392	0	32.897186	24.530994	5.2587838	0	0	25.385227	0	27.047791	30.233366	0	0	0	0	69.71508	70.572739	0	0	0	33.326015	3.1196301	3.9696901	23.862217	23.862217	16.78553	0	25.385227	0	3.185575	6.37115	0	32.897186	69.71508	70.572739	7.7454643	5.2587838	0	33.326015	2.0112195	2.4720409	1.2804022	1.3010706	0	0.28721645	50.189999	43.09	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.3442218	6.0047355	6.3056221	129.32143	152.44768	153.92461	193.57848	112.5	140.375	136.80829	162.1768	5.6825762	13.566921	0	17.742489	74.424538	97.059509	14.708499	12.949531	32.816418	31.30941	3.3070178	6.2479401	0.12466139	0.23329835	3.1530972	2.9396281	2.5719986	2.1289504	1.6554655	1.164983	0.80170971	0.48218927	0.36061653	0.22758242	0.11177524	0.094376348	0.002333847	0.038869463	0	0.003747573	340.25	446.5	190.875	259.75	139.375	195.75	117.875	173.25	100.25	152.875	80.375	114.625	47.75	67.75	27.125	36	0.5	2.0615528	0.5	0.5	0.70710677	1.5811388	0.5	0.5	8.944272	0.5	8.9582367	0.70710677	-2.1003647	-2.0697124	-2.0639584	-2.0691376	-2.0527258	-2.0578001	-5.282989	-6.3207417	-5.1206675	-6.2385993	-4.9719095	-5.9944386	1.1482617	1.162964	243.75	143.25	299.625	150.625	204	99.875	77.5	36.75	27.625	16.125	8.125	8	0.25	3.25	0	0.25	0.2044843	0.11302682	0.06892895	0.05050505	1.2223293	1.1418591	1.1438199	1.1099908	1.326102	1.4421363	1.5725712	1.7202605	1.7542367	1.9524918	1.587697	1.4032946	0.66949153	0.52573556	0.64662075	0.54823792	0.58098698	0.93121225	1.1939826	2.3865438	1.6563478	3.502857	1.9915111	4.3332839	2.0577304	4.8114443	2.5141923	5.4735327	4.991188	5.5899043	0	5.3257923	1.2103776	1.26926	250.85149	286.58432	303.625	363.75	711.75	701.375	434.375	377.625	219.75	166.125	81	56.375	28.5	22.125	8.125	8.75	0.25	3.25	0	0.25	468	558.125	134.75	227	15.75	66.25	3.5	19.625	0.875	6	0	0.75	0	0	123.111	135.166	88	120	9	11	40	46
Pyridoxine	2-nitrobenzoic acid	No	OP	OCc1c(O)c(C)ncc1CO	O=[N+]([O-])c1c(C(=O)O)cccc1	0.88575733	6.3540125	-54066.242	-56506.293	-270181.5	-253935.31	-118.81479	-56.293678	-9.3434296	-10.89665	9.3434296	10.89665	-0.18725	-1.31308	24.920723	19.961966	350.58551	315.18402	350.58551	315.18402	0	1	0	1	1	0	1	0	4	2	6	6	23	17	3	2	7	4	12	12	8	7	37.233288	30.225744	1.6188387	1.7779849	8	7	0	0	0	11	5	0	1	1	3	4	0	0	0	2.6170022	2.5854459	-2.3676884	-2.1301708	-0.61088532	-0.58933073	0.66312599	0.65857124	2.3723109	2.2703171	-2.2562613	-2.1223109	-0.59132522	-0.50704771	0.58089173	0.7210108	2.5084975	2.3255181	-2.105444	-1.8805166	-0.4126929	-0.43030608	0.82390565	0.7895571	2.6349783	2.5042048	13.345277	7.6800351	2	2	0.16666667	0.16666667	6	6	23	17	0	2	12	12	3	1	2	2	0.16666667	0.16666667	17	9	0	0	9.1378279	9.1378279	6.7804184	5.9285731	4.9915638	3.809401	5.4307213	4.5604777	5.7019072	5.6258979	3.5836499	3.0938363	2.2457819	2.0773504	2.8020952	2.9831634	0	0	0	0	1.0707594	1.2310865	0.77375305	0.89415747	6	5	23.565046	20.702192	5.3417959	7.2294078	2.9748909	-14.847375	9.8169193	-1.4736782	4.78E-05	0.000189208	0	0	1.33E+08	1.69E+12	-3.3616962	-4.4527168	1.33E+08	1.69E+12	-25.956884	-14.593345	4.9049382	3.2006845	12.721946	18.743385	3.5013456	11.745589	6.8420281	13.373696	-0.78810817	-0.72897232	-0.42872486	-0.46389544	0.11587641	0.12072768	2.2377346	2.0788631	-0.78201151	-0.85474324	-0.35701299	-0.31031492	-0.001345697	0.18724751	2.3554318	2.1476982	-0.4979749	-0.49113667	-0.22535171	-0.21994182	0.24783219	0.23353656	2.4945457	2.3203974	0.067569718	0.030673778	5.4339142	5.0317793	7.7051082	5.4978933	3.1154671	2.5286608	-0.12192598	1.2734691	0.090004876	1.5423065	-0.75354165	-2.0915129	0	0	3.251416	5.4038501	4.4343853	4.1094437	0.015961768	-0.99922603	8.949954	3.8890491	8.5558596	14	2.3015025	1.0063382	0.33588868	4.2709265	10.083333	10.083333	4.296875	4.296875	2.0408163	2.4930749	8.0459042	6.7430162	3.3511446	2.7548637	1.5631479	1.5457405	2.2469158	1.5480075	4	5	3	1	0	0	-0.426	1.516	0.37977999	-2.14451	0.80623198	5.8332024	-54266.457	-56673.402	-267887.47	-252318.98	-121.81	-48.662449	-9.3222303	-10.63893	9.3222303	10.63893	-0.38529	-1.2446899	4.4394855	3.9593544	1	0.40250468	0.50363976	0.69389367	0.56691289	6	6	1	1	2	2	0	0	1.4154644	1.2613411	-1.4154644	-1.2613411	0.15358967	0.23611037	0.2757799	0.25950474	33.959152	12.254904	66.387589	21.089579	0	2.2085397	0	0	30.972517	10.324173	0	21.408051	0	0	18.747677	12.254904	0	24.509808	0	0	0	0	0	5.6825762	47.497971	23.30262	7.7675405	0.66513824	0.4539279	0.26658645	0.57766032	0.16188133	0.34689355	0.33486179	0.54607213	0.73341352	0.42233968	0.17298044	0.19917855	119.09441	72.317734	47.732876	92.03022	28.985197	55.265511	59.957714	86.997734	131.31926	67.285248	30.972517	31.732224	0.5	0.40000001	1	0.66666669	1.2454123	6.0714993	-49833.723	-51663.715	-263663.03	-246172.5	-113.46646	-68.8899	-9.4483995	-10.9046	9.4483995	10.9046	-0.25266001	-1.28169	995.21667	852.42932	382.15961	414.6886	658.81995	466.78662	949.4538	823.38336	437.95264	384.44003	498.93439	436.20477	58.329647	31.784515	179.05214	159.31546	179.05214	159.31546	3	3	0	1	2.4254053	2.2584734	1	1	0.25	0	0.61302	1.293	76.155678	0	16.78553	14.83108	0	0	0	76.320236	9.1278973	27.047791	0	0	0	0	17.214357	70.572739	0	0	80.421959	2.7567475	4.2894402	4.0055699	0	30.947832	92.941208	0	0	76.320236	14.371325	3.185575	0	2.7567475	59.066875	70.572739	0	7.7454643	33.326015	0	2.3420992	1.9347379	1.5739645	1.6330873	0.60880941	0.33884865	73.580002	83.120003	0.65002245	0.65002245	4.5849624	4.5849624	2.3217623	2.2819316	6.889935	6.8899331	179.05214	159.31546	218.64856	186.90221	158	135.75	189.96201	162.56578	5.6825762	0	0	0	113.40005	76.170105	0	48.639549	46.383339	27.133842	1.2251155	4.733634	0.057723496	0.14361867	3.0113173	2.9683447	2.5846813	2.4274874	1.9631449	1.6398383	1.0338713	0.84196991	0.516985	0.32915705	0.19090189	0.073528334	0.057490367	0.003252617	0.031972136	0	283.875	418.5	161.25	226.25	122.75	163.375	96.25	132.375	70.25	111.625	44.75	85.75	19.625	47.625	9.5	24.125	6.5383482	7.0887237	0.5	6.8738637	6.5192022	0.70710677	0.70710677	0.5	0.5	0.70710677	0.5	0.5	-2.1787674	-2.2728889	-2.1594098	-2.2499936	-2.1116867	-2.2314031	-8.363677	-5.4909844	-8.2491417	-5.2129159	-8.0630493	-4.9392242	1.2031541	1.1661441	253.5	191.625	379.75	283	294.75	231.875	126.25	91.5	52.75	28.25	18.875	7	6.125	0.25	2.5	0	0.45010182	0.17750573	0.1974026	0.052880075	0.912431	1.4815019	1.0025758	1.5059248	1.1460907	1.6592076	1.4731947	2.1005094	1.8733099	2.3891401	1.9684645	2.4459577	2.0627458	1.637305	2.1545148	0.90588033	0.17249949	0.45692596	0.32487726	1.4336166	0.38027787	2.0111544	0.33808976	2.5311062	0.61877942	3.0805688	1.6623616	4.1225567	3.7460306	4.9418616	3.9390244	0	1.2572989	1.2744392	311.38181	291.3046	391.5	371.25	835.875	769.375	597.25	482.625	342.375	260	135.875	95.375	55.25	29	19	7	6.125	0.25	2.5	0	582.375	577.75	217.5	199.625	47.625	28.125	9.625	3.875	2.5	0.75	0.125	0	0	0	169.17999	167.12	186	188	18	16	56	56
Pyridoxine	3-nitrobenzoic acid	No	OP	OCc1c(O)c(C)ncc1CO	O=[N+]([O-])c1cc(C(=O)O)ccc1	0.88575733	3.3179007	-54066.242	-56512.535	-270181.5	-246337.03	-118.81479	-62.5326	-9.3434296	-10.97054	9.3434296	10.97054	-0.18725	-1.46244	24.920723	19.961966	350.58551	319.88965	350.58551	319.88965	0	1	0	1	1	0	1	0	4	2	6	6	23	17	3	2	7	4	12	12	8	7	37.233288	30.225744	1.6188387	1.7779849	8	7	0	0	0	11	5	0	1	1	3	4	0	0	0	2.6170022	2.4419808	-2.3676884	-2.1325345	-0.61088532	-0.60297489	0.66312599	0.66774911	2.3723109	2.246711	-2.2562613	-2.1157587	-0.59132522	-0.52026588	0.58089173	0.73094034	2.5084975	2.3240469	-2.105444	-1.8773893	-0.4126929	-0.44095275	0.82390565	0.80073094	2.6349783	2.4975996	13.345277	7.6800351	2	2	0.16666667	0.16666667	6	6	23	17	0	2	12	12	3	1	2	2	0.16666667	0.16666667	17	9	0	0	9.1378279	9.1378279	6.7804184	5.9285731	4.9915638	3.809401	5.4307213	4.5604777	5.7019072	5.6090608	3.5836499	3.0878534	2.2457819	2.0713673	2.8020952	2.9663265	0	0	0	0	1.0707594	1.2276951	0.77375305	0.89415747	6	6	23.565046	30.820707	5.3417959	7.124001	2.9748909	2.9053838	9.8169193	12.996028	4.78E-05	-1.11E-14	0	0	1.33E+08	5.45E+11	-3.3616962	-3.4078498	1.33E+08	5.45E+11	-25.956884	-12.262068	4.9049382	3.0656977	12.721946	13.737476	3.5013456	7.6349802	6.8420281	10.090644	-0.78810817	-0.71262687	-0.42872486	-0.46935239	0.11587641	0.14153688	2.2377346	2.0649443	-0.78201151	-0.85437024	-0.35701299	-0.35036027	-0.001345697	0.19577299	2.3554318	2.1428103	-0.4979749	-0.49121353	-0.22535171	-0.22698547	0.24783219	0.23925696	2.4945457	2.3130014	0.067569718	0	5.4339142	5.1219287	7.7051082	5.8744531	3.1154671	2.9842839	-0.12192598	1.1375784	0.090004876	1.4041466	-0.75354165	-2.000941	0	0	3.251416	5.3978744	4.4343853	4.1086416	0.015961768	-0.99786597	8.949954	4.3301258	8.5558596	14	2.3015025	1.0153724	0.33588868	3.6662633	10.083333	10.083333	4.296875	4.296875	2.0408163	2.7777777	8.0459042	6.7430162	3.3511446	2.7548637	1.5631479	1.7222602	2.2469158	1.5480075	4	5	3	1	0	0	-0.426	1.5549999	0.37977999	-2.14451	0.80623198	4.4463406	-54266.457	-56674.18	-267887.47	-244828.23	-121.81	-49.441441	-9.3222303	-10.68432	9.3222303	10.68432	-0.38529	-1.50894	4.4394855	3.955616	1	0.40250468	0.24543263	0.69389367	0.75456738	6	6	1	1	2	2	0	0	1.4154644	1.2066463	-1.4154644	-1.2066463	0.15358967	0.2415372	0.2757799	0.27140298	33.959152	24.509808	66.387589	23.298119	0	0	0	0	30.972517	10.324173	0	21.408051	0	0	18.747677	12.254904	0	12.254904	0	0	0	0	0	5.6825762	47.497971	23.30262	7.7675405	0.66513824	0.4539279	0.26658645	0.50073808	0.16188133	0.34689355	0.33486179	0.54607213	0.73341352	0.49926195	0.17298044	0.19917855	119.09441	72.317734	47.732876	79.775314	28.985197	55.265511	59.957714	86.997734	131.31926	79.540146	30.972517	31.732224	0.5	0.5	1	1	1.2454123	3.3706806	-49833.723	-51668.234	-263663.03	-239102.72	-113.46646	-73.060822	-9.4483995	-10.94373	9.4483995	10.94373	-0.25266001	-1.4852	995.21667	1093.5754	382.15961	268.39908	658.81995	825.17633	949.4538	1093.5754	437.95264	271.76022	498.93439	821.81525	58.329647	0	179.05214	159.31546	179.05214	159.31546	3	3	0	1	2.4254053	2.5580566	1	1	0.25	0.75	0.61302	1.293	76.155678	0	16.78553	14.83108	0	0	0	76.320236	9.1278973	27.047791	0	0	0	0	17.214357	70.572739	0	0	80.421959	2.7567475	4.2894402	4.0055699	0	30.947832	92.941208	0	0	76.320236	14.371325	3.185575	0	2.7567475	59.066875	70.572739	0	7.7454643	33.326015	0	2.3420992	2.1152375	1.5739645	1.5793339	0.60880941	0	73.580002	83.120003	0.65002245	0.65002245	4.5849624	4.5849624	2.3217623	2.4735358	6.889935	6.8644905	179.05214	159.31546	218.64856	186.90221	158	136.125	189.96201	163.06297	5.6825762	0	0	0	113.40005	76.170105	0	48.639549	46.383339	27.133842	1.2251155	3.2753377	0.057723496	0.15226351	3.0113173	3.0238528	2.5846813	2.639766	1.9631449	1.9439275	1.0338713	0.7341072	0.516985	0.31604984	0.19090189	0.10906146	0.057490367	0.020932784	0.031972136	0	283.875	460.25	161.25	262.625	122.75	185	96.25	146.25	70.25	118.5	44.75	93.625	19.625	66.875	9.5	44.75	6.5383482	0.5	0.5	0.70710677	6.5192022	0.5	0.70710677	0.5	0.5	1	0.5	0.5	-2.1787674	-2.3460646	-2.1594098	-2.3408315	-2.1116867	-2.3273988	-8.363677	-5.8162389	-8.2491417	-5.7057824	-8.0630493	-5.6180167	1.2031541	1.1805353	253.5	219	379.75	314.375	294.75	246.375	126.25	82.875	52.75	28.75	18.875	10	6.125	1.875	2.5	0	0.45010182	0.15945946	0.1974026	0.068376072	0.912431	0.70992792	1.0025758	0.65453178	1.1460907	0.68254882	1.4731947	0.78135705	1.8733099	0.88077247	1.9684645	0.78107303	2.0627458	0.51429343	2.1545148	0.61047041	0.17249949	0.27809304	0.32487726	0.56661576	0.38027787	0.93701535	0.33808976	1.9095407	0.61877942	2.6019382	1.6623616	3.4157531	3.7460306	3.7768512	3.9390244	0	1.2572989	1.2615823	311.38181	296.15588	391.5	373.625	835.875	822.75	597.25	529.125	342.375	276.5	135.875	86.75	55.25	29.5	19	10	6.125	1.875	2.5	0	582.375	603.75	217.5	214.75	47.625	30.125	9.625	3.875	2.5	0.75	0.125	0	0	0	169.17999	167.12	186	197	18	15	56	56
Pyridoxine	4-nitrobenzoic acid	Yes	OP	OCc1c(O)c(C)ncc1CO	O=[N+]([O-])c1ccc(C(=O)O)cc1	0.88575733	3.4239056	-54066.242	-56511.996	-270181.5	-244269.45	-118.81479	-61.994289	-9.3434296	-10.89753	9.3434296	10.89753	-0.18725	-1.73095	24.920723	19.961966	350.58551	321.18588	350.58551	321.18588	0	1	0	1	1	0	1	0	4	2	6	6	23	17	3	2	7	4	12	12	8	7	37.233288	30.225744	1.6188387	1.7779849	8	7	0	0	0	11	5	0	1	1	3	4	0	0	0	2.6170022	2.3313606	-2.3676884	-2.1332881	-0.61088532	-0.61680239	0.66312599	0.68517178	2.3723109	2.2399044	-2.2562613	-2.1139612	-0.59132522	-0.52472401	0.58089173	0.75765908	2.5084975	2.3236077	-2.105444	-1.8764277	-0.4126929	-0.4641057	0.82390565	0.82216877	2.6349783	2.4956498	13.345277	7.6800351	2	2	0.16666667	0.16666667	6	6	23	17	0	2	12	12	3	1	2	2	0.16666667	0.16666667	17	9	0	0	9.1378279	9.1378279	6.7804184	5.9285731	4.9915638	3.809401	5.4307213	4.5604777	5.7019072	5.6090608	3.5836499	3.0878534	2.2457819	2.0713673	2.8020952	2.9663265	0	0	0	0	1.0707594	1.2154181	0.77375305	0.89415747	6	7	23.565046	36.625065	5.3417959	7.1043973	2.9748909	9.0390482	9.8169193	19.180468	4.78E-05	-2.77E-14	0	0	1.33E+08	1.97E+12	-3.3616962	-4.0104113	1.33E+08	1.97E+12	-25.956884	-12.274323	4.9049382	3.1228781	12.721946	13.744118	3.5013456	7.2173209	6.8420281	10.14142	-0.78810817	-0.69639415	-0.42872486	-0.46420157	0.11587641	0.13456658	2.2377346	2.0592437	-0.78201151	-0.85413015	-0.35701299	-0.32735738	-0.001345697	0.19468829	2.3554318	2.1402073	-0.4979749	-0.49112451	-0.22535171	-0.23003867	0.24783219	0.24034032	2.4945457	2.3093266	0.067569718	0	5.4339142	5.1395617	7.7051082	5.9470911	3.1154671	3.0759397	-0.12192598	1.1095557	0.090004876	1.3800148	-0.75354165	-1.9843236	0	0	3.251416	5.401701	4.4343853	4.1091552	0.015961768	-0.99738365	8.949954	4.4188299	8.5558596	14	2.3015025	1.0183356	0.33588868	3.5447857	10.083333	10.083333	4.296875	4.296875	2.0408163	2.7777777	8.0459042	6.7430162	3.3511446	2.7548637	1.5631479	1.7222602	2.2469158	1.5480075	4	5	3	1	0	0	-0.426	1.518	0.37977999	-2.14451	0.80623198	3.910464	-54266.457	-56675.496	-267887.47	-242876.14	-121.81	-50.748821	-9.3222303	-10.61972	9.3222303	10.61972	-0.38529	-1.43768	4.4394855	3.955616	1	0.40250468	0.13843702	0.69389367	0.86156297	6	6	1	1	2	2	0	0	1.4154644	1.1885309	-1.4154644	-1.1885309	0.15358967	0.24504295	0.2757799	0.27554139	33.959152	26.718348	66.387589	21.089579	0	0	0	0	30.972517	10.324173	0	21.408051	0	0	18.747677	24.509808	0	0	0	0	0	0	0	5.6825762	47.497971	23.30262	7.7675405	0.66513824	0.4539279	0.26658645	0.50073808	0.16188133	0.34689355	0.33486179	0.54607213	0.73341352	0.49926195	0.17298044	0.19917855	119.09441	72.317734	47.732876	79.775314	28.985197	55.265511	59.957714	86.997734	131.31926	79.540146	30.972517	31.732224	0.5	0.42857143	1	0.75	1.2454123	3.7504435	-49833.723	-51667.707	-263663.03	-236947.09	-113.46646	-72.882149	-9.4483995	-10.89008	9.4483995	10.89008	-0.25266001	-1.69427	995.21667	1226.1533	382.15961	169.74501	658.81995	1056.4083	949.4538	1226.1533	437.95264	351.8157	498.93439	874.33759	58.329647	0	179.05214	159.31546	179.05214	159.31546	3	4	0	0	2.4254053	2.708683	1	1	0.25	0	0.61302	1.293	76.155678	0	16.78553	14.83108	0	0	0	76.320236	9.1278973	27.047791	0	0	0	0	17.214357	70.572739	0	0	80.421959	2.7567475	4.2894402	4.0055699	0	30.947832	92.941208	0	0	76.320236	14.371325	3.185575	0	2.7567475	59.066875	70.572739	0	7.7454643	33.326015	0	2.3420992	2.3501408	1.5739645	1.33769	0.60880941	0	73.580002	83.120003	0.65002245	0.65002245	4.5849624	4.5849624	2.3217623	2.6133058	6.889935	6.8320513	179.05214	159.31546	218.64856	186.90221	158	137.5	189.96201	162.22215	5.6825762	0	0	0	113.40005	76.170105	0	48.639549	46.383339	27.133842	1.2251155	2.8021433	0.057723496	0.17614825	3.0113173	3.0802639	2.5846813	2.7987235	1.9631449	2.2440007	1.0338713	0.69288176	0.516985	0.25789443	0.19090189	0.047577064	0.057490367	0.005552572	0.031972136	0	283.875	448.5	161.25	259.125	122.75	182.75	96.25	138	70.25	103.375	44.75	81.375	19.625	62.375	9.5	46.625	6.5383482	0.5	0.5	0.5	6.5192022	1	0.70710677	1	0.5	1.118034	0.5	0.5	-2.1787674	-2.3162749	-2.1594098	-2.3135495	-2.1116867	-2.3052547	-8.363677	-5.3163619	-8.2491417	-5.2465367	-8.0630493	-5.1376472	1.2031541	1.1819232	253.5	232.875	379.75	346.875	294.75	270.875	126.25	72.125	52.75	22.5	18.875	3.375	6.125	0.625	2.5	0	0.45010182	0.12859097	0.1974026	0.025362318	0.912431	0.52892375	1.0025758	0.50073993	1.1460907	0.42470616	1.4731947	0.30174422	1.8733099	0.28244919	1.9684645	0.24912761	2.0627458	0.41721895	2.1545148	0.64258498	0.17249949	0.1815457	0.32487726	0.15522556	0.38027787	0.24244481	0.33808976	1.3889649	0.61877942	2.397295	1.6623616	4.231811	3.7460306	6.3769078	3.9390244	0	1.2572989	1.2547381	311.38181	293.98566	391.5	368.875	835.875	843.625	597.25	569.875	342.375	295.5	135.875	76	55.25	23.5	19	3.5	6.125	0.625	2.5	0	582.375	610.75	217.5	223	47.625	24.625	9.625	3.875	2.5	1	0.125	0.125	0	0	169.17999	167.12	186	206	18	15	56	56
Pyridoxine	2-hydroxybenzoic acid	No	OP	OCc1c(O)c(C)ncc1CO	O=C(O)c1c(O)cccc1	0.88575733	2.2092648	-54066.242	-44749.195	-270181.5	-188477.86	-118.81479	-113.93039	-9.3434296	-9.4849396	9.3434296	9.4849396	-0.18725	-0.57546002	24.920723	18.726757	350.58551	297.78552	350.58551	297.78552	0	1	0	1	1	0	1	0	4	3	6	6	23	16	3	3	7	6	12	10	8	6	37.233288	24.083853	1.6188387	1.5052408	8	7	0	0	0	11	6	0	1	0	3	3	0	0	0	2.6170022	2.4522195	-2.3676884	-2.1709793	-0.61088532	-0.62934113	0.66312599	0.68945879	2.3723109	2.1936312	-2.2562613	-2.1012006	-0.59132522	-0.55085629	0.58089173	0.7430222	2.5084975	2.3323722	-2.105444	-1.8643987	-0.4126929	-0.4516463	0.82390565	0.82462782	2.6349783	2.4917603	13.345277	7.517242	2	1	0.16666667	0.1	6	6	23	16	0	1	12	10	3	1	2	1	0.16666667	0.1	17	9	0	0	9.1378279	7.5604777	6.7804184	5.1120768	4.9915638	3.809401	5.4307213	4.5604777	5.7019072	4.7152143	3.5836499	2.728688	2.2457819	2.0773504	2.8020952	2.9831634	0	0	0	0	1.0707594	1.1161374	0.77375305	0.80527097	6	5	23.565046	9.8512259	5.3417959	5.6355033	2.9748909	-14.146286	9.8169193	-8.6827421	4.78E-05	9.16E-07	0	0	1.33E+08	2.94E+10	-3.3616962	-2.8619123	1.33E+08	2.94E+10	-25.956884	-11.879991	4.9049382	3.4456532	12.721946	17.286829	3.5013456	9.4528112	6.8420281	5.4635439	-0.78810817	-0.75821775	-0.42872486	-0.48944166	0.11587641	0.15040919	2.2377346	1.9886007	-0.78201151	-0.85426527	-0.35701299	-0.35058248	-0.001345697	0.1821873	2.3554318	2.1185956	-0.4979749	-0.42783704	-0.22535171	-0.23844305	0.24783219	0.25775439	2.4945457	2.2727766	0.067569718	0.017509794	5.4339142	3.0430934	7.7051082	6.6146646	3.1154671	1.6588919	-0.12192598	0.64015943	0.090004876	0.90837193	-0.75354165	-1.2585945	0	0	3.251416	4.4170513	4.4343853	3.6347482	0.015961768	-1.0069259	8.949954	4.9767804	8.5558596	14	2.3015025	1.1925596	0.33588868	2.792654	10.083333	8.1000004	4.296875	3.4082839	2.0408163	1.9911112	8.0459042	5.5951948	3.3511446	2.2441437	1.5631479	1.2599444	2.2469158	1.2556422	4	3	3	2	0	0	-0.426	1.273	0.37977999	-0.99233001	0.80623198	1.5429585	-54266.457	-44891.316	-267887.47	-187387.88	-121.81	-114.00329	-9.3222303	-9.2571297	9.3222303	9.2571297	-0.38529	-0.34658	4.4394855	3.5745182	0	0.40250468	0.34659702	0.69389367	0.69053531	6	6	1	1	2	1	0	0	1.4154644	1.1435173	-1.4154644	-1.1435173	0.15358967	0.25686762	0.2757799	0.31399009	33.959152	0	66.387589	27.728603	0	0	0	0	30.972517	20.648346	0	14.708499	0	0	18.747677	24.509808	0	24.509808	0	0	0	0	0	5.6825762	13.566921	23.30262	15.535081	0.66513824	0.54351544	0.26658645	0.55324155	0.16188133	0.20609452	0.33486179	0.45648456	0.73341352	0.44675845	0.17298044	0.25039005	119.09441	76.748222	47.732876	78.12162	28.985197	29.102001	59.957714	64.458847	131.31926	63.085449	30.972517	35.356846	0.5	0.40000001	1	0.66666669	1.2454123	2.0402913	-49833.723	-41581.129	-263663.03	-184630.39	-113.46646	-112.35474	-9.4483995	-9.3831501	9.4483995	9.3831501	-0.25266001	-0.57612002	995.21667	630.51788	382.15961	214.55222	658.81995	427.45859	949.4538	619.02496	437.95264	249.78767	498.93439	367.12866	58.329647	13.601581	179.05214	141.20706	179.05214	141.20706	3	3	0	0	2.4254053	2.1365707	1	1	0.25	0.69999999	0.61302	1.0904	76.155678	25.385227	16.78553	7.7454643	0	0	0	25.385227	9.1278973	27.047791	0	0	0	0	17.214357	70.572739	0	0	80.421959	5.2434282	4.2894402	3.5066099	0	23.862217	92.941208	25.385227	0	25.385227	14.371325	8.4290028	0	0	59.066875	70.572739	0	7.7454643	33.326015	0	2.3420992	1.9955703	1.5739645	1.4570894	0.60880941	0.264063	73.580002	57.529999	0.65002245	0.72192812	4.5849624	4.321928	2.3217623	2.1508632	6.889935	6.3392239	179.05214	141.20706	218.64856	171.52238	158	123.75	189.96201	146.84282	5.6825762	0	0	0	113.40005	73.901039	0	14.708499	46.383339	40.700764	1.2251155	4.1316624	0.057723496	0.12891091	3.0113173	3.0399685	2.5846813	2.3863378	1.9631449	1.3811328	1.0338713	0.76460892	0.516985	0.37496516	0.19090189	0.10444269	0.057490367	0.003713427	0.031972136	0	283.875	369.625	161.25	202.75	122.75	151.75	96.25	131.625	70.25	114	44.75	93.375	19.625	50.625	9.5	21	6.5383482	0.5	0.5	0.5	6.5192022	0.70710677	0.70710677	0.5	0.5	0.5	0.5	0.70710677	-2.1787674	-2.1349969	-2.1594098	-2.1030979	-2.1116867	-2.0548558	-8.363677	-5.5056005	-8.2491417	-5.1245027	-8.0630493	-5.0873437	1.2031541	1.1524351	253.5	216.375	379.75	266	294.75	181.875	126.25	79.125	52.75	29	18.875	7.75	6.125	0.375	2.5	0	0.45010182	0.19686985	0.1974026	0.05887939	0.912431	1.4700758	1.0025758	1.4189216	1.1460907	1.5765135	1.4731947	1.8721858	1.8733099	2.0826175	1.9684645	1.9935706	2.0627458	1.0258491	2.1545148	0.1923407	0.17249949	0.5624491	0.32487726	1.5517383	0.38027787	2.2290576	0.33808976	2.5174792	0.61877942	2.5570891	1.6623616	3.3663187	3.7460306	4.9499621	3.9390244	0	1.2572989	1.2391664	311.38181	265.80368	391.5	329.375	835.875	701.75	597.25	412.75	342.375	210.5	135.875	85.375	55.25	29.875	19	7.75	6.125	0.375	2.5	0	582.375	485.375	217.5	146.75	47.625	28.625	9.625	6.25	2.5	0.875	0.125	0	0	0	169.17999	138.12199	186	114	18	12	56	46
Pyridoxine	3-hydroxybenzoic acid	No	OP	OCc1c(O)c(C)ncc1CO	O=C(O)c1cc(O)ccc1	0.88575733	2.8390241	-54066.242	-44746.445	-270181.5	-185038.89	-118.81479	-111.17833	-9.3434296	-9.5076303	9.3434296	9.5076303	-0.18725	-0.58082002	24.920723	18.726757	350.58551	299.6662	350.58551	299.6662	0	1	0	1	1	0	1	0	4	3	6	6	23	16	3	3	7	6	12	10	8	6	37.233288	24.083853	1.6188387	1.5052408	8	7	0	0	0	11	6	0	1	0	3	3	0	0	0	2.6170022	2.3725212	-2.3676884	-2.1706212	-0.61088532	-0.63017851	0.66312599	0.6902262	2.3723109	2.1850998	-2.2562613	-2.1028779	-0.59132522	-0.55156702	0.58089173	0.75999343	2.5084975	2.3307672	-2.105444	-1.8625317	-0.4126929	-0.46554083	0.82390565	0.82842892	2.6349783	2.4875474	13.345277	7.517242	2	1	0.16666667	0.1	6	6	23	16	0	1	12	10	3	1	2	1	0.16666667	0.1	17	9	0	0	9.1378279	7.5604777	6.7804184	5.1120768	4.9915638	3.809401	5.4307213	4.5604777	5.7019072	4.6983771	3.5836499	2.7227049	2.2457819	2.0713673	2.8020952	2.9663265	0	0	0	0	1.0707594	1.0994786	0.77375305	0.80527097	6	5	23.565046	2.8016026	5.3417959	5.4474435	2.9748909	-19.48101	9.8169193	-14.115073	4.78E-05	5.48E-15	0	0	1.33E+08	9.16E+09	-3.3616962	-3.4495621	1.33E+08	9.16E+09	-25.956884	-14.33236	4.9049382	3.3937416	12.721946	11.861645	3.5013456	8.075491	6.8420281	5.3659377	-0.78810817	-0.76410663	-0.42872486	-0.49608746	0.11587641	0.1732516	2.2377346	1.9832846	-0.78201151	-0.85417759	-0.35701299	-0.40398043	-0.001345697	0.19417298	2.3554318	2.1149628	-0.4979749	-0.4296048	-0.22535171	-0.24104726	0.24783219	0.27034467	2.4945457	2.269201	0.067569718	0	5.4339142	3.1215293	7.7051082	6.6013584	3.1154671	1.8601425	-0.12192598	0.6070686	0.090004876	0.87450016	-0.75354165	-1.2297851	0	0	3.251416	4.4001555	4.4343853	3.6324797	0.015961768	-0.99912733	8.949954	4.6395445	8.5558596	14	2.3015025	1.0527486	0.33588868	3.2449009	10.083333	8.1000004	4.296875	3.4082839	2.0408163	2.2857144	8.0459042	5.5951948	3.3511446	2.2441437	1.5631479	1.4463648	2.2469158	1.2556422	4	3	3	2	0	0	-0.426	1.312	0.37977999	-0.99233001	0.80623198	2.723069	-54266.457	-44890.02	-267887.47	-184430.08	-121.81	-112.70806	-9.3222303	-9.2323599	9.3222303	9.2323599	-0.38529	-0.60861999	4.4394855	3.5707798	0	0.40250468	0.26277322	0.69389367	0.73722678	6	6	1	1	2	1	0	0	1.4154644	1.1050156	-1.4154644	-1.1050156	0.15358967	0.26363117	0.2757799	0.32561678	33.959152	2.2085397	66.387589	25.520063	0	0	0	0	30.972517	20.648346	0	14.708499	0	0	18.747677	36.764713	0	12.254904	0	0	0	0	0	5.6825762	13.566921	23.30262	15.535081	0.66513824	0.54351544	0.26658645	0.55324155	0.16188133	0.20609452	0.33486179	0.45648456	0.73341352	0.44675845	0.17298044	0.25039005	119.09441	76.748222	47.732876	78.12162	28.985197	29.102001	59.957714	64.458847	131.31926	63.085449	30.972517	35.356846	0.5	0.40000001	1	0.66666669	1.2454123	2.7731206	-49833.723	-41579.406	-263663.03	-180683.84	-113.46646	-110.63077	-9.4483995	-9.5241804	9.4483995	9.5241804	-0.25266001	-0.59915	995.21667	723.80609	382.15961	190.19685	658.81995	533.60925	949.4538	723.80609	437.95264	208.28195	498.93439	515.52417	58.329647	0	179.05214	141.20706	179.05214	141.20706	3	3	0	0	2.4254053	2.2891786	1	1	0.25	0	0.61302	1.0904	76.155678	25.385227	16.78553	7.7454643	0	0	0	25.385227	9.1278973	27.047791	0	0	0	0	17.214357	70.572739	0	0	80.421959	5.2434282	4.2894402	3.5066099	0	23.862217	92.941208	25.385227	0	25.385227	14.371325	8.4290028	0	0	59.066875	70.572739	0	7.7454643	33.326015	0	2.3420992	2.1080084	1.5739645	1.4566977	0.60880941	0	73.580002	57.529999	0.65002245	0.72192812	4.5849624	4.321928	2.3217623	2.2245147	6.889935	6.3255587	179.05214	141.20706	218.64856	171.52238	158	125.625	189.96201	149.19888	5.6825762	0	0	0	113.40005	73.901039	0	14.708499	46.383339	40.700764	1.2251155	3.5663154	0.057723496	0.13785452	3.0113173	3.062412	2.5846813	2.5383334	1.9631449	1.494061	1.0338713	0.70181119	0.516985	0.34213299	0.19090189	0.10855518	0.057490367	0.005017896	0.031972136	0	283.875	377.75	161.25	215	122.75	155	96.25	130.5	70.25	110.5	44.75	90.875	19.625	56.125	9.5	29.125	6.5383482	0.5	0.5	6.5	6.5192022	6.5192022	0.70710677	0.5	0.5	0.5	0.5	0.70710677	-2.1787674	-2.0596762	-2.1594098	-2.0423212	-2.1116867	-2.0259612	-8.363677	-5.46488	-8.2491417	-5.2530823	-8.0630493	-5.2429376	1.2031541	1.1661102	253.5	213	379.75	269.25	294.75	182.5	126.25	68.875	52.75	28	18.875	7.875	6.125	0.5	2.5	0	0.45010182	0.1967742	0.1974026	0.062260535	0.912431	1.049677	1.0025758	0.97983366	1.1460907	1.0842074	1.4731947	1.2758275	1.8733099	1.4623747	1.9684645	1.4710184	2.0627458	0.8534463	2.1545148	0.56801653	0.17249949	0.44627661	0.32487726	1.108584	0.38027787	1.7599983	0.33808976	2.2664952	0.61877942	2.4883437	1.6623616	3.1609869	3.7460306	5.3158832	3.9390244	0	1.2572989	1.2267995	311.38181	269.90964	391.5	331.125	835.875	721.125	597.25	435.125	342.375	210.125	135.875	76.5	55.25	30.5	19	8.125	6.125	0.5	2.5	0	582.375	508.125	217.5	165.875	47.625	27.625	9.625	7.625	2.5	2.5	0.125	0.25	0	0	169.17999	138.12199	186	117	18	11	56	46
Pyridoxine	4-hydroxybenzoic acid	Yes	OP	OCc1c(O)c(C)ncc1CO	O=C(O)c1ccc(O)cc1	0.88575733	1.9462641	-54066.242	-44748.18	-270181.5	-184306.38	-118.81479	-112.91412	-9.3434296	-9.60781	9.3434296	9.60781	-0.18725	-0.48146999	24.920723	18.726757	350.58551	301.81879	350.58551	301.81879	0	1	0	1	1	0	1	0	4	3	6	6	23	16	3	3	7	6	12	10	8	6	37.233288	24.083853	1.6188387	1.5052408	8	7	0	0	0	11	6	0	1	0	3	3	0	0	0	2.6170022	2.3101141	-2.3676884	-2.1704814	-0.61088532	-0.64125836	0.66312599	0.70453465	2.3723109	2.1825616	-2.2562613	-2.103312	-0.59132522	-0.53807992	0.58089173	0.80591482	2.5084975	2.3302937	-2.105444	-1.8619499	-0.4126929	-0.49986199	0.82390565	0.85431087	2.6349783	2.4863067	13.345277	7.517242	2	1	0.16666667	0.1	6	6	23	16	0	1	12	10	3	1	2	1	0.16666667	0.1	17	9	0	0	9.1378279	7.5604777	6.7804184	5.1120768	4.9915638	3.809401	5.4307213	4.5604777	5.7019072	4.6983771	3.5836499	2.7227049	2.2457819	2.0713673	2.8020952	2.9663265	0	0	0	0	1.0707594	1.0983857	0.77375305	0.80527097	6	6	23.565046	6.2560349	5.3417959	5.5695858	2.9748909	-16.003515	9.8169193	-10.624135	4.78E-05	7.13E-14	0	0	1.33E+08	1.45E+09	-3.3616962	-2.6427453	1.33E+08	1.45E+09	-25.956884	-14.307468	4.9049382	3.3848412	12.721946	11.998507	3.5013456	7.9257431	6.8420281	5.3793807	-0.78810817	-0.76520085	-0.42872486	-0.49077448	0.11587641	0.15806064	2.2377346	1.9810377	-0.78201151	-0.85407144	-0.35701299	-0.3547875	-0.001345697	0.16445385	2.3554318	2.1131144	-0.4979749	-0.4296844	-0.22535171	-0.23703328	0.24783219	0.25962123	2.4945457	2.2674515	0.067569718	0	5.4339142	3.1222901	7.7051082	6.7117357	3.1154671	1.9519131	-0.12192598	0.58162862	0.090004876	0.85147381	-0.75354165	-1.2127537	0	0	3.251416	4.4138756	4.4343853	3.6343219	0.015961768	-0.99062496	8.949954	5.2714386	8.5558596	14	2.3015025	1.1828648	0.33588868	2.3891377	10.083333	8.1000004	4.296875	3.4082839	2.0408163	2.2857144	8.0459042	5.5951948	3.3511446	2.2441437	1.5631479	1.4463648	2.2469158	1.2556422	4	3	3	2	0	0	-0.426	1.275	0.37977999	-0.99233001	0.80623198	1.9109356	-54266.457	-44891.781	-267887.47	-183665.55	-121.81	-114.46594	-9.3222303	-9.3487902	9.3222303	9.3487902	-0.38529	-0.53271002	4.4394855	3.5707798	0	0.40250468	0.17094104	0.69389367	0.82905895	6	6	1	1	2	1	0	0	1.4154644	1.1020565	-1.4154644	-1.1020565	0.15358967	0.26426756	0.2757799	0.32650965	33.959152	2.2085397	66.387589	25.520063	0	0	0	0	30.972517	20.648346	0	14.708499	0	0	18.747677	49.019615	0	0	0	0	0	0	0	5.6825762	13.566921	23.30262	15.535081	0.66513824	0.54351544	0.26658645	0.55324155	0.16188133	0.20609452	0.33486179	0.45648456	0.73341352	0.44675845	0.17298044	0.25039005	119.09441	76.748222	47.732876	78.12162	28.985197	29.102001	59.957714	64.458847	131.31926	63.085449	30.972517	35.356846	0.5	0.5	1	1	1.2454123	1.9509354	-49833.723	-41580.711	-263663.03	-179973.73	-113.46646	-111.9367	-9.4483995	-9.5935497	9.4483995	9.5935497	-0.25266001	-0.49816	995.21667	772.58942	382.15961	132.06725	658.81995	640.52216	949.4538	772.58942	437.95264	231.91406	498.93439	540.67535	58.329647	0	179.05214	141.20706	179.05214	141.20706	3	3	0	0	2.4254053	2.3650644	1	1	0.25	0.69999999	0.61302	1.0904	76.155678	25.385227	16.78553	7.7454643	0	0	0	25.385227	9.1278973	27.047791	0	0	0	0	17.214357	70.572739	0	0	80.421959	5.2434282	4.2894402	3.5066099	0	23.862217	92.941208	25.385227	0	25.385227	14.371325	8.4290028	0	0	59.066875	70.572739	0	7.7454643	33.326015	0	2.3420992	2.2261798	1.5739645	1.3198532	0.60880941	0	73.580002	57.529999	0.65002245	0.72192812	4.5849624	4.321928	2.3217623	2.3442218	6.889935	6.3056221	179.05214	141.20706	218.64856	171.52238	158	125.75	189.96201	149.03252	5.6825762	0	0	0	113.40005	73.901039	0	14.708499	46.383339	40.700764	1.2251155	2.4117165	0.057723496	0.15394704	3.0113173	3.1048694	2.5846813	2.7387249	1.9631449	1.6164911	1.0338713	0.68607146	0.516985	0.28325644	0.19090189	0.068641849	0.057490367	0.004217042	0.031972136	0	283.875	368.75	161.25	213.5	122.75	153.625	96.25	125.25	70.25	101.625	44.75	81.25	19.625	55.25	9.5	31	6.5383482	0.5	0.5	6.5	6.5192022	6.5192022	0.70710677	1.118034	0.5	1	0.5	0.5	-2.1787674	-2.0457997	-2.1594098	-2.0325243	-2.1116867	-2.0230308	-8.363677	-5.2618818	-8.2491417	-5.1788659	-8.0630493	-5.0612154	1.2031541	1.1655921	253.5	221.625	379.75	297.75	294.75	186	126.25	62.625	52.75	23	18.875	5.125	6.125	0.5	2.5	0	0.45010182	0.15947925	0.1974026	0.041916169	0.912431	0.52295333	1.0025758	0.56555277	1.1460907	0.60903949	1.4731947	0.61203992	1.8733099	0.68574673	1.9684645	0.67236489	2.0627458	0.55517715	2.1545148	0.67586619	0.17249949	0.17141619	0.32487726	0.43332669	0.38027787	0.93094522	0.33808976	1.3895357	0.61877942	1.8079216	1.6623616	2.7622209	3.7460306	5.6503105	3.9390244	0	1.2572989	1.2242482	311.38181	268.43005	391.5	328.625	835.875	732.625	597.25	462.625	342.375	214.125	135.875	70	55.25	24.5	19	5.25	6.125	0.5	2.5	0	582.375	511	217.5	164.875	47.625	28.125	9.625	7.375	2.5	1.5	0.125	0.125	0	0	169.17999	138.12199	186	120	18	11	56	46
Pyridoxine	2-fluorobenzoic acid	Yes	OP	OCc1c(O)c(C)ncc1CO	Fc1c(C(=O)O)cccc1	0.88575733	3.5717735	-54066.242	-48221.813	-270181.5	-191094.77	-118.81479	-109.65884	-9.3434296	-9.9384804	9.3434296	9.9384804	-0.18725	-0.72428	24.920723	17.814964	350.58551	292.99442	350.58551	292.99442	0	1	0	1	1	0	1	0	4	2	6	6	23	15	3	2	7	4	12	10	8	7	37.233288	25.342234	1.6188387	1.6894822	8	7	0	0	1	11	5	0	1	0	3	2	0	0	0	2.6170022	2.4522195	-2.3676884	-2.1363075	-0.61088532	-0.64855653	0.66312599	0.67737442	2.3723109	2.1923816	-2.2562613	-2.115344	-0.59132522	-0.52190381	0.58089173	0.78134865	2.5084975	2.2570982	-2.105444	-1.8477132	-0.4126929	-0.46572989	0.82390565	0.83215553	2.6349783	2.4719689	13.345277	7.6270351	2	1	0.16666667	0.1	6	6	23	15	0	1	12	10	3	1	2	1	0.16666667	0.1	17	8	0	0	9.1378279	7.5604777	6.7804184	5.0428276	4.9915638	3.809401	5.4307213	4.5604777	5.7019072	4.7152143	3.5836499	2.6940634	2.2457819	2.0773504	2.8020952	2.9831634	0	0	0	0	1.0707594	1.1449479	0.77375305	0.84333068	6	5	23.565046	9.7888842	5.3417959	5.6225281	2.9748909	-13.546141	9.8169193	-5.9350109	4.78E-05	0.000302362	0	0	1.33E+08	1.16E+12	-3.3616962	-2.1986952	1.33E+08	1.16E+12	-25.956884	-9.9654894	4.9049382	3.0358975	12.721946	13.035922	3.5013456	7.0651665	6.8420281	7.6111298	-0.78810817	-0.73418385	-0.42872486	-0.45513391	0.11587641	0.098670796	2.2377346	1.9634243	-0.78201151	-0.85425341	-0.35701299	-0.30614787	-0.001345697	0.22882183	2.3554318	2.0450544	-0.4979749	-0.40479973	-0.22535171	-0.22427261	0.24783219	0.21918669	2.4945457	2.2342744	0.067569718	4.38E-08	5.4339142	2.5859711	7.7051082	4.9909692	3.1154671	2.0728431	-0.12192598	1.258094	0.090004876	1.5438982	-0.75354165	-1.7199037	0	0	3.251416	4.3627906	4.4343853	3.4875305	0.015961768	-0.99850035	8.949954	4.1766448	8.5558596	14	2.3015025	1.0113137	0.33588868	3.8765707	10.083333	8.1000004	4.296875	3.4082839	2.0408163	1.9911112	8.0459042	5.4760385	3.3511446	2.1897676	1.5631479	1.2263077	2.2469158	1.1991251	4	2	3	1	0	0	-0.426	1.734	0.37977999	-1.64926	0.80623198	3.7041655	-54266.457	-48182.938	-267887.47	-190225.47	-121.81	-110.5838	-9.3222303	-9.8157701	9.3222303	9.8157701	-0.38529	-0.76341999	4.4394855	3.5022712	0	0.40250468	0.35098252	0.69389367	0.64901757	6	6	1	1	2	1	0	0	1.4154644	0.98304206	-1.4154644	-0.98304206	0.15358967	0.29909348	0.2757799	0.33306968	33.959152	0	66.387589	19.270084	0	9.0208454	0	0	30.972517	10.324173	0	14.708499	0	0	18.747677	24.509808	0	24.509808	0	0	0	0	11.908636	5.6825762	13.566921	23.30262	7.7675405	0.66513824	0.5701943	0.26658645	0.60671842	0.16188133	0.24518032	0.33486179	0.4298057	0.73341352	0.39328158	0.17298044	0.18462536	119.09441	77.310547	47.732876	82.262711	28.985197	33.243095	59.957714	58.275768	131.31926	53.323601	30.972517	25.032671	0.5	0.40000001	1	0.66666669	1.2454123	3.5102615	-49833.723	-44598.461	-263663.03	-184929.5	-113.46646	-106.93041	-9.4483995	-10.14955	9.4483995	10.14955	-0.25266001	-0.79751003	995.21667	639.79236	382.15961	224.55592	658.81995	415.23648	949.4538	639.79236	437.95264	248.80649	498.93439	388.52008	58.329647	2.4658139	179.05214	135.58632	179.05214	135.58632	3	3	0	0	2.4254053	2.1368809	1	1	0.25	0.69999999	0.61302	1.5239	76.155678	0	16.78553	7.7454643	0	9.1210184	0	25.385227	9.1278973	27.047791	0	0	0	0	17.214357	70.572739	0	0	80.421959	14.960114	4.2894402	3.3359301	0	23.862217	92.941208	14.960114	0	34.506245	14.371325	3.185575	0	0	59.066875	70.572739	0	7.7454643	33.326015	0	2.3420992	2.0368905	1.5739645	1.3882616	0.60880941	0.000426387	73.580002	37.299999	0.65002245	0.72192812	4.5849624	4.321928	2.3217623	2.1508632	6.889935	6.3392239	179.05214	135.58632	218.64856	166.14241	158	122.375	189.96201	145.16074	5.6825762	0	0	0	113.40005	86.372002	0	14.708499	46.383339	27.133842	1.2251155	5.1482549	0.057723496	0.18801424	3.0113173	3.005841	2.5846813	2.3081424	1.9631449	1.4474674	1.0338713	0.71343935	0.516985	0.24446034	0.19090189	0.061988842	0.057490367	0.00883751	0.031972136	0	283.875	364.125	161.25	197.875	122.75	147.5	96.25	127.75	70.25	110.625	44.75	87.5	19.625	43.875	9.5	21.75	6.5383482	0.5	0.5	6.5192022	6.5192022	6.5383482	0.70710677	1.118034	0.5	0.70710677	0.5	0.5	-2.1787674	-2.025424	-2.1594098	-2.0213542	-2.1116867	-2.0208437	-8.363677	-5.3025527	-8.2491417	-5.250453	-8.0630493	-5.1961884	1.2031541	1.1511935	253.5	192.75	379.75	256.875	294.75	178.25	126.25	66	52.75	19.5	18.875	4.625	6.125	0.75	2.5	0	0.45010182	0.13559322	0.1974026	0.036203522	0.912431	1.5293995	1.0025758	1.4493333	1.1460907	1.6374543	1.4731947	1.9597934	1.8733099	2.1422534	1.9684645	2.0369756	2.0627458	0.94104624	2.1545148	0.77318722	0.17249949	0.54732639	0.32487726	1.6216826	0.38027787	2.2356074	0.33808976	2.8066139	0.61877942	3.5671251	1.6623616	4.6777091	3.7460306	5.0500412	3.9390244	0	1.2572989	1.2318112	311.38181	261.80963	391.5	322.5	835.875	662.25	597.25	380.875	342.375	194.125	135.875	69.625	55.25	20	19	4.625	6.125	0.75	2.5	0	582.375	469.5	217.5	124	47.625	15.875	9.625	3.625	2.5	0.5	0.125	0	0	0	169.17999	140.11299	186	114	18	12	56	46
Pyridoxine	3-fluorobenzoic acid	Yes	OP	OCc1c(O)c(C)ncc1CO	Fc1cc(C(=O)O)ccc1	0.88575733	2.7588096	-54066.242	-48224.105	-270181.5	-187610.88	-118.81479	-111.95262	-9.3434296	-9.9506302	9.3434296	9.9506302	-0.18725	-0.75435001	24.920723	17.814964	350.58551	296.91403	350.58551	296.91403	0	1	0	1	1	0	1	0	4	2	6	6	23	15	3	2	7	4	12	10	8	7	37.233288	25.342234	1.6188387	1.6894822	8	7	0	0	1	11	5	0	1	0	3	2	0	0	0	2.6170022	2.3725212	-2.3676884	-2.1381588	-0.61088532	-0.65131921	0.66312599	0.67745996	2.3723109	2.1840715	-2.2562613	-2.1111095	-0.59132522	-0.52545899	0.58089173	0.79445976	2.5084975	2.2575018	-2.105444	-1.8475949	-0.4126929	-0.4656294	0.82390565	0.83216125	2.6349783	2.4722297	13.345277	7.6270351	2	1	0.16666667	0.1	6	6	23	15	0	1	12	10	3	1	2	1	0.16666667	0.1	17	8	0	0	9.1378279	7.5604777	6.7804184	5.0428276	4.9915638	3.809401	5.4307213	4.5604777	5.7019072	4.6983771	3.5836499	2.6880803	2.2457819	2.0713673	2.8020952	2.9663265	0	0	0	0	1.0707594	1.1472917	0.77375305	0.84333068	6	5	23.565046	7.71557	5.3417959	5.5147858	2.9748909	-14.059291	9.8169193	-8.6335773	4.78E-05	0.000625788	0	0	1.33E+08	7.35E+09	-3.3616962	-2.6109505	1.33E+08	7.35E+09	-25.956884	-8.1731081	4.9049382	2.8957577	12.721946	10.782965	3.5013456	7.9379778	6.8420281	5.4257135	-0.78810817	-0.72163403	-0.42872486	-0.46268457	0.11587641	0.10673767	2.2377346	1.9602948	-0.78201151	-0.85412097	-0.35701299	-0.30538699	-0.001345697	0.24338162	2.3554318	2.0452645	-0.4979749	-0.40541816	-0.22535171	-0.22428694	0.24783219	0.21918418	2.4945457	2.2343802	0.067569718	1.13E-07	5.4339142	2.6463332	7.7051082	5.2190413	3.1154671	2.3515117	-0.12192598	1.1821883	0.090004876	1.4543204	-0.75354165	-1.6537409	0	0	3.251416	4.3519249	4.4343853	3.4860716	0.015961768	-0.99716264	8.949954	4.4541459	8.5558596	14	2.3015025	1.0196649	0.33588868	3.4964387	10.083333	8.1000004	4.296875	3.4082839	2.0408163	2.2857144	8.0459042	5.4760385	3.3511446	2.1897676	1.5631479	1.4077512	2.2469158	1.1991251	4	2	3	1	0	0	-0.426	1.773	0.37977999	-1.64926	0.80623198	2.5570166	-54266.457	-48185.258	-267887.47	-186910.69	-121.81	-112.90647	-9.3222303	-9.8275404	9.3222303	9.8275404	-0.38529	-0.65065002	4.4394855	3.4985328	0	0.40250468	0.25354403	0.69389367	0.74645615	6	6	1	1	2	1	0	0	1.4154644	0.93940121	-1.4154644	-0.93940121	0.15358967	0.31011641	0.2757799	0.34861428	33.959152	2.2085397	66.387589	17.061544	0	9.0208454	0	0	30.972517	10.324173	0	14.708499	0	0	18.747677	36.764713	0	12.254904	0	0	0	0	11.908636	5.6825762	13.566921	23.30262	7.7675405	0.66513824	0.5701943	0.26658645	0.60671842	0.16188133	0.24518032	0.33486179	0.4298057	0.73341352	0.39328158	0.17298044	0.18462536	119.09441	77.310547	47.732876	82.262711	28.985197	33.243095	59.957714	58.275768	131.31926	53.323601	30.972517	25.032671	0.5	0.40000001	1	0.66666669	1.2454123	2.734513	-49833.723	-44600.344	-263663.03	-181687.03	-113.46646	-108.81251	-9.4483995	-10.16468	9.4483995	10.16468	-0.25266001	-0.82251	995.21667	743.23785	382.15961	188.4435	658.81995	554.79443	949.4538	743.23779	437.95264	343.15234	498.93439	398.17014	58.329647	1.9153807	179.05214	135.58632	179.05214	135.58632	3	3	0	0	2.4254053	2.3031631	1	1	0.25	0	0.61302	1.5239	76.155678	0	16.78553	7.7454643	0	9.1210184	0	25.385227	9.1278973	27.047791	0	0	0	0	17.214357	70.572739	0	0	80.421959	14.960114	4.2894402	3.3359301	0	23.862217	92.941208	14.960114	0	34.506245	14.371325	3.185575	0	0	59.066875	70.572739	0	7.7454643	33.326015	0	2.3420992	2.0484056	1.5739645	1.3794743	0.60880941	0.000688231	73.580002	37.299999	0.65002245	0.72192812	4.5849624	4.321928	2.3217623	2.2245147	6.889935	6.3255587	179.05214	135.58632	218.64856	166.14241	158	122.125	189.96201	146.39922	5.6825762	0	0	0	113.40005	86.372002	0	14.708499	46.383339	27.133842	1.2251155	4.8538713	0.057723496	0.17197098	3.0113173	3.0586987	2.5846813	2.540555	1.9631449	1.7358768	1.0338713	0.68097872	0.516985	0.22886795	0.19090189	0.065369934	0.057490367	0.000932172	0.031972136	0	283.875	337.125	161.25	185	122.75	133.125	96.25	111.875	70.25	92	44.75	73.5	19.625	41.125	9.5	23.625	6.5383482	0.5	0.5	6.5	6.5192022	6.5192022	0.70710677	0.5	0.5	1	0.5	1.118034	-2.1787674	-2.0117712	-2.1594098	-2.0055261	-2.1116867	-2.0019245	-8.363677	-5.2233052	-8.2491417	-4.9830217	-8.0630493	-4.9325185	1.2031541	1.1562792	253.5	221.625	379.75	309.375	294.75	207.75	126.25	63.625	52.75	17.75	18.875	5.125	6.125	0.125	2.5	0	0.45010182	0.14178404	0.1974026	0.046927374	0.912431	1.2022094	1.0025758	1.1247599	1.1460907	1.3050123	1.4731947	1.5460664	1.8733099	1.6596867	1.9684645	1.5717483	2.0627458	0.84843987	2.1545148	0.82332677	0.17249949	0.56060904	0.32487726	1.1239061	0.38027787	1.5259557	0.33808976	2.6362422	0.61877942	4.0091686	1.6623616	4.8239865	3.7460306	5.6107435	3.9390244	0	1.2572989	1.2286075	311.38181	263.91666	391.5	324.25	835.875	693	597.25	436.25	342.375	221.625	135.875	67.625	55.25	18.875	19	5.25	6.125	0.125	2.5	0	582.375	471.375	217.5	126.875	47.625	13.875	9.625	4	2.5	1.125	0.125	0.125	0	0	169.17999	140.11299	186	117	18	11	56	46
Pyridoxine	4-fluorobenzoic acid	No	OP	OCc1c(O)c(C)ncc1CO	Fc1ccc(C(=O)O)cc1	0.88575733	1.2798125	-54066.242	-48225.148	-270181.5	-186939	-118.81479	-112.99735	-9.3434296	-10.03742	9.3434296	10.03742	-0.18725	-0.77661997	24.920723	17.814964	350.58551	296.60992	350.58551	296.60992	0	1	0	1	1	0	1	0	4	2	6	6	23	15	3	2	7	4	12	10	8	7	37.233288	25.342234	1.6188387	1.6894822	8	7	0	0	1	11	5	0	1	0	3	2	0	0	0	2.6170022	2.3101141	-2.3676884	-2.1387479	-0.61088532	-0.64731956	0.66312599	0.68122798	2.3723109	2.1815917	-2.2562613	-2.1100173	-0.59132522	-0.53844631	0.58089173	0.8084963	2.5084975	2.2576365	-2.105444	-1.8475577	-0.4126929	-0.46555173	0.82390565	0.83218861	2.6349783	2.472306	13.345277	7.6270351	2	1	0.16666667	0.1	6	6	23	15	0	1	12	10	3	1	2	1	0.16666667	0.1	17	8	0	0	9.1378279	7.5604777	6.7804184	5.0428276	4.9915638	3.809401	5.4307213	4.5604777	5.7019072	4.6983771	3.5836499	2.6880803	2.2457819	2.0713673	2.8020952	2.9663265	0	0	0	0	1.0707594	1.154381	0.77375305	0.84333068	6	6	23.565046	13.501907	5.3417959	5.5992026	2.9748909	-8.1875992	9.8169193	-2.7631946	4.78E-05	7.51E-05	0	0	1.33E+08	1.95E+10	-3.3616962	-2.413111	1.33E+08	1.95E+10	-25.956884	-8.1007566	4.9049382	2.9608829	12.721946	10.824347	3.5013456	7.7049408	6.8420281	5.4244051	-0.78810817	-0.70597446	-0.42872486	-0.44709918	0.11587641	0.11224816	2.2377346	1.959313	-0.78201151	-0.85415035	-0.35701299	-0.31214628	-0.001345697	0.22895479	2.3554318	2.0453751	-0.4979749	-0.40573141	-0.22535171	-0.22442247	0.24783219	0.21901943	2.4945457	2.2344239	0.067569718	1.48E-08	5.4339142	2.6693251	7.7051082	5.285675	3.1154671	2.4476423	-0.12192598	1.151463	0.090004876	1.4324014	-0.75354165	-1.6386769	0	0	3.251416	4.3606024	4.4343853	3.4872365	0.015961768	-0.9959709	8.949954	4.6069608	8.5558596	14	2.3015025	1.0265855	0.33588868	3.2873797	10.083333	8.1000004	4.296875	3.4082839	2.0408163	2.2857144	8.0459042	5.4760385	3.3511446	2.1897676	1.5631479	1.4077512	2.2469158	1.1991251	4	2	3	1	0	0	-0.426	1.7359999	0.37977999	-1.64926	0.80623198	1.2538329	-54266.457	-48184.191	-267887.47	-186299.98	-121.81	-111.83905	-9.3222303	-9.9239998	9.3222303	9.9239998	-0.38529	-0.90851998	4.4394855	3.4985328	0	0.40250468	0.16581666	0.69389367	0.83418334	6	6	1	1	2	1	0	0	1.4154644	0.93617487	-1.4154644	-0.93617487	0.15358967	0.31109351	0.2757799	0.34981659	33.959152	2.2085397	66.387589	17.061544	0	9.0208454	0	0	30.972517	10.324173	0	14.708499	0	0	18.747677	49.019615	0	0	0	0	0	0	11.908636	5.6825762	13.566921	23.30262	7.7675405	0.66513824	0.5701943	0.26658645	0.60671842	0.16188133	0.24518032	0.33486179	0.4298057	0.73341352	0.39328158	0.17298044	0.18462536	119.09441	77.310547	47.732876	82.262711	28.985197	33.243095	59.957714	58.275768	131.31926	53.323601	30.972517	25.032671	0.5	0.5	1	1	1.2454123	1.2300187	-49833.723	-44600.992	-263663.03	-181037.22	-113.46646	-109.4613	-9.4483995	-10.21745	9.4483995	10.21745	-0.25266001	-0.82739002	995.21667	793.34906	382.15961	131.55049	658.81995	661.79858	949.4538	793.34906	437.95264	654.57642	498.93439	137.09248	58.329647	1.6801511	179.05214	135.58632	179.05214	135.58632	3	3	0	0	2.4254053	2.3795397	1	1	0.25	0.69999999	0.61302	1.5239	76.155678	0	16.78553	7.7454643	0	9.1210184	0	25.385227	9.1278973	27.047791	0	0	0	0	17.214357	70.572739	0	0	80.421959	14.960114	4.2894402	3.3359301	0	23.862217	92.941208	14.960114	0	34.506245	14.371325	3.185575	0	0	59.066875	70.572739	0	7.7454643	33.326015	0	2.3420992	2.062712	1.5739645	1.3615068	0.60880941	0.000251138	73.580002	37.299999	0.65002245	0.72192812	4.5849624	4.321928	2.3217623	2.3442218	6.889935	6.3056221	179.05214	135.58632	218.64856	166.14241	158	121.375	189.96201	146.41153	5.6825762	0	0	0	113.40005	86.372002	0	14.708499	46.383339	27.133842	1.2251155	4.5199099	0.057723496	0.18479002	3.0113173	3.0801761	2.5846813	2.6882861	1.9631449	1.8111663	1.0338713	0.62099952	0.516985	0.21466331	0.19090189	0.059320621	0.057490367	0.002844139	0.031972136	0	283.875	333.5	161.25	187.875	122.75	133.125	96.25	108	70.25	86	44.75	66.25	19.625	42.375	9.5	23.875	6.5383482	0.5	0.5	6.5	6.5192022	6.5192022	0.70710677	1.118034	0.5	0.70710677	0.5	0.5	-2.1787674	-2.0114191	-2.1594098	-2.0016785	-2.1116867	-1.9963641	-8.363677	-5.1852365	-8.2491417	-5.075253	-8.0630493	-5.0715823	1.2031541	1.1588001	253.5	226.875	379.75	324.625	294.75	209.125	126.25	54.625	52.75	15.875	18.875	4.375	6.125	0.375	2.5	0	0.45010182	0.12769952	0.1974026	0.041666668	0.912431	0.1317993	1.0025758	0.10576729	1.1460907	0.16802034	1.4731947	0.12198638	1.8733099	0.1343191	1.9684645	0.21387638	2.0627458	0.53024578	2.1545148	0.9152056	0.17249949	0.52898407	0.32487726	0.60130906	0.38027787	0.93889904	0.33808976	2.8003414	0.61877942	4.4373584	1.6623616	5.1800461	3.7460306	5.7185602	3.9390244	0	1.2572989	1.2230924	311.38181	263.26709	391.5	322	835.875	701.25	597.25	453.625	342.375	223	135.875	58.375	55.25	17	19	4.5	6.125	0.375	2.5	0	582.375	474.375	217.5	129	47.625	13.875	9.625	3.75	2.5	1.125	0.125	0.125	0	0	169.17999	140.11299	186	120	18	11	56	46
Pyridoxine	2-aminobenzoic acid	No	OP	OCc1c(O)c(C)ncc1CO	O=C(O)c1c(N)cccc1	0.88575733	1.8702676	-54066.242	-42454.48	-270181.5	-185919.45	-118.81479	-72.664513	-9.3434296	-8.6809797	9.3434296	8.6809797	-0.18725	-0.24627	24.920723	19.691551	350.58551	305.10773	350.58551	305.10773	0	1	0	1	1	0	1	0	4	2	6	6	23	17	3	3	7	5	12	10	8	6	37.233288	28.183899	1.6188387	1.6578765	8	7	0	0	0	11	7	0	1	1	3	2	0	0	0	2.6170022	2.4522195	-2.3676884	-2.2257819	-0.61088532	-0.59424585	0.66312599	0.65435815	2.3723109	2.2051375	-2.2562613	-2.3451076	-0.59132522	-0.50715613	0.58089173	0.72391689	2.5084975	2.3097734	-2.105444	-1.8886629	-0.4126929	-0.43132955	0.82390565	0.78920317	2.6349783	2.5302718	13.345277	7.950449	2	1	0.16666667	0.1	6	6	23	17	0	1	12	10	3	2	2	1	0.16666667	0.1	17	10	0	0	9.1378279	7.5604777	6.7804184	5.2422132	4.9915638	3.809401	5.4307213	4.5604777	5.7019072	4.7152143	3.5836499	2.7937562	2.2457819	2.0773504	2.8020952	2.9831634	0	0	0	0	1.0707594	1.0713906	0.77375305	0.77186263	6	5	23.565046	11.882461	5.3417959	5.2541871	2.9748909	-12.142561	9.8169193	-7.1354923	4.78E-05	7.66E-05	0	0	1.33E+08	1.76E+12	-3.3616962	-1.5653607	1.33E+08	1.76E+12	-25.956884	-13.181899	4.9049382	4.1367579	12.721946	15.999376	3.5013456	9.6269312	6.8420281	5.0070691	-0.78810817	-0.80815661	-0.42872486	-0.44099873	0.11587641	0.11981144	2.2377346	2.0233982	-0.78201151	-1.3344121	-0.35701299	-0.31003183	-0.001345697	0.18864295	2.3554318	2.1306241	-0.4979749	-0.40645686	-0.22535171	-0.22021709	0.24783219	0.22727992	2.4945457	2.3249345	0.067569718	0.018886067	5.4339142	3.1770711	7.7051082	7.2799649	3.1154671	1.1760571	-0.12192598	0.36359277	0.090004876	0.62380129	-0.75354165	-1.1724628	0	0	3.251416	4.4804263	4.4343853	3.7950916	0.015961768	-0.98924792	8.949954	5.0361872	8.5558596	14	2.3015025	1.061231	0.33588868	2.7022099	10.083333	8.1000004	4.296875	3.4082839	2.0408163	1.9911112	8.0459042	5.2554688	3.3511446	2.0894046	1.5631479	1.1643749	2.2469158	1.09808	4	3	3	3	0	0	-0.426	0.90899998	0.37977999	-1.07516	0.80623198	1.8446927	-54266.457	-42564.742	-267887.47	-184861.63	-121.81	-66.260918	-9.3222303	-9.1402903	9.3222303	9.1402903	-0.38529	-0.21468	4.4394855	3.7460229	0	0.40250468	0.35185105	0.69389367	0.68967968	6	6	1	1	2	1	0	0	1.4154644	1.1003499	-1.4154644	-1.1003499	0.15358967	0.26604795	0.2757799	0.29758841	33.959152	6.6995511	66.387589	19.270084	0	17.238026	0	0	30.972517	10.324173	0	14.708499	0	0	18.747677	24.509808	0	24.509808	0	0	0	0	0	5.6825762	13.566921	23.30262	14.418659	0.66513824	0.63497496	0.26658645	0.53017259	0.16188133	0.19267774	0.33486179	0.36502501	0.73341352	0.46982741	0.17298044	0.17234728	119.09441	92.22728	47.732876	77.005196	28.985197	27.98558	59.957714	53.018253	131.31926	68.240334	30.972517	25.032671	0.5	0.40000001	1	0.66666669	1.2454123	1.567044	-49833.723	-38905.734	-263663.03	-180499.42	-113.46646	-67.67437	-9.4483995	-8.8607302	9.4483995	8.8607302	-0.25266001	-0.31031001	995.21667	637.51495	382.15961	219.74718	658.81995	430.73666	949.4538	624.54602	437.95264	270.51535	498.93439	351.68195	58.329647	15.31763	179.05214	145.24553	179.05214	145.24553	3	3	0	0	2.4254053	2.1560869	1	1	0.25	0.69999999	0.61302	0.96700001	76.155678	32.897186	16.78553	7.7454643	0	0	0	25.385227	9.1278973	27.047791	0	0	0	0	17.214357	70.572739	0	0	80.421959	2.7567475	4.2894402	3.7813699	0	23.862217	92.941208	0	0	25.385227	14.371325	3.185575	0	2.7567475	59.066875	103.46992	0	7.7454643	33.326015	0	2.3420992	1.9412261	1.5739645	1.6122683	0.60880941	0.26677608	73.580002	63.32	0.65002245	0.72192812	4.5849624	4.321928	2.3217623	2.1508632	6.889935	6.3392239	179.05214	145.24553	218.64856	177.67151	158	128	189.96201	152.8701	5.6825762	0	0	17.742489	113.40005	72.142067	0	14.708499	46.383339	44.876331	1.2251155	4.5642428	0.057723496	0.1270265	3.0113173	3.0349832	2.5846813	2.4157138	1.9631449	1.4106352	1.0338713	0.73106235	0.516985	0.38597935	0.19090189	0.11208623	0.057490367	0.003856244	0.031972136	0	283.875	381.5	161.25	213.125	122.75	156.25	96.25	133.625	70.25	114.875	44.75	93	19.625	49.5	9.5	21.625	6.5383482	0.5	0.5	1.8708287	6.5192022	1.6583124	0.70710677	0.5	0.5	0.5	0.5	0.70710677	-2.1787674	-2.1963334	-2.1594098	-2.1713998	-2.1116867	-2.1259847	-8.363677	-5.2711887	-8.2491417	-5.0976734	-8.0630493	-5.0094485	1.2031541	1.1555315	253.5	150	379.75	182.75	294.75	131.5	126.25	60.5	52.75	25.75	18.875	7.375	6.125	0.375	2.5	0	0.45010182	0.2032	0.1974026	0.061739944	0.912431	1.4094908	1.0025758	1.2912601	1.1460907	1.4732922	1.4731947	1.7919354	1.8733099	2.0148771	1.9684645	1.9865204	2.0627458	1.0077485	2.1545148	0.26915452	0.17249949	0.61110789	0.32487726	1.5868884	0.38027787	2.2980375	0.33808976	2.7796276	0.61877942	3.0924757	1.6623616	3.7266517	3.7460306	4.9489498	3.9390244	0	1.2572989	1.2451557	311.38181	270.54849	391.5	336.875	835.875	713.125	597.25	425.5	342.375	210.625	135.875	82.625	55.25	31.75	19	8.25	6.125	0.375	2.5	0	582.375	563.125	217.5	242.75	47.625	79.125	9.625	22.125	2.5	6	0.125	0.875	0	0	169.17999	137.138	186	114	18	12	56	46
Pyridoxine	3-aminobenzoic acid	No	OP	OCc1c(O)c(C)ncc1CO	O=C(O)c1cc(N)ccc1	0.88575733	2.8235953	-54066.242	-42450.945	-270181.5	-182610.55	-118.81479	-69.129768	-9.3434296	-8.8744297	9.3434296	8.8744297	-0.18725	-0.37266001	24.920723	19.691551	350.58551	307.95233	350.58551	307.95233	0	1	0	1	1	0	1	0	4	2	6	6	23	17	3	3	7	5	12	10	8	6	37.233288	28.183899	1.6188387	1.6578765	8	7	0	0	0	11	7	0	1	1	3	2	0	0	0	2.6170022	2.3725212	-2.3676884	-2.2243841	-0.61088532	-0.60842574	0.66312599	0.6635344	2.3723109	2.194077	-2.2562613	-2.3323245	-0.59132522	-0.52041966	0.58089173	0.7329824	2.5084975	2.3085787	-2.105444	-1.8851075	-0.4126929	-0.44178835	0.82390565	0.80050927	2.6349783	2.5197377	13.345277	7.950449	2	1	0.16666667	0.1	6	6	23	17	0	1	12	10	3	2	2	1	0.16666667	0.1	17	10	0	0	9.1378279	7.5604777	6.7804184	5.2422132	4.9915638	3.809401	5.4307213	4.5604777	5.7019072	4.6983771	3.5836499	2.7877734	2.2457819	2.0713673	2.8020952	2.9663265	0	0	0	0	1.0707594	1.0630852	0.77375305	0.77186263	6	5	23.565046	-3.5188699	5.3417959	5.1283588	2.9748909	-25.130825	9.8169193	-19.734068	4.78E-05	-1.07E-14	0	0	1.33E+08	3.93E+11	-3.3616962	-2.1319139	1.33E+08	3.93E+11	-25.956884	-13.772816	4.9049382	3.9759228	12.721946	13.154058	3.5013456	7.1109176	6.8420281	5.3967566	-0.78810817	-0.81248587	-0.42872486	-0.45185375	0.11587641	0.13860972	2.2377346	2.0153043	-0.78201151	-1.334286	-0.35701299	-0.35029814	-0.001345697	0.19603482	2.3554318	2.1265452	-0.4979749	-0.40850979	-0.22535171	-0.2271615	0.24783219	0.23892207	2.4945457	2.3171277	0.067569718	0	5.4339142	3.269845	7.7051082	6.923811	3.1154671	1.3208628	-0.12192598	0.40784252	0.090004876	0.67444617	-0.75354165	-1.1955163	0	0	3.251416	4.4573636	4.4343853	3.7919948	0.015961768	-0.99421871	8.949954	4.7645416	8.5558596	14	2.3015025	1.0361959	0.33588868	3.0721152	10.083333	8.1000004	4.296875	3.4082839	2.0408163	2.2857144	8.0459042	5.2554688	3.3511446	2.0894046	1.5631479	1.336655	2.2469158	1.09808	4	3	3	3	0	0	-0.426	0.94800001	0.37977999	-1.07516	0.80623198	1.6595087	-54266.457	-42565.363	-267887.47	-181809.77	-121.81	-66.88147	-9.3222303	-9.0825996	9.3222303	9.0825996	-0.38529	-0.25091001	4.4394855	3.7422845	0	0.40250468	0.25764006	0.69389367	0.74235994	6	6	1	1	2	1	0	0	1.4154644	1.0728149	-1.4154644	-1.0728149	0.15358967	0.27151474	0.2757799	0.30526143	33.959152	8.9080906	66.387589	17.061544	0	17.238026	0	0	30.972517	10.324173	0	14.708499	0	0	18.747677	36.764713	0	12.254904	0	0	0	0	0	5.6825762	13.566921	23.30262	14.418659	0.66513824	0.63497496	0.26658645	0.53017259	0.16188133	0.19267774	0.33486179	0.36502501	0.73341352	0.46982741	0.17298044	0.17234728	119.09441	92.22728	47.732876	77.005196	28.985197	27.98558	59.957714	53.018253	131.31926	68.240334	30.972517	25.032671	0.5	0.40000001	1	0.66666669	1.2454123	2.4577556	-49833.723	-38906.242	-263663.03	-177505.06	-113.46646	-68.182098	-9.4483995	-8.90376	9.4483995	8.90376	-0.25266001	-0.47222999	995.21667	726.69794	382.15961	187.2265	658.81995	539.47144	949.4538	726.69794	437.95264	211.38631	498.93439	515.31165	58.329647	0	179.05214	145.24553	179.05214	145.24553	3	3	0	0	2.4254053	2.3019617	1	1	0.25	0	0.61302	0.96700001	76.155678	32.897186	16.78553	7.7454643	0	0	0	25.385227	9.1278973	27.047791	0	0	0	0	17.214357	70.572739	0	0	80.421959	2.7567475	4.2894402	3.7813699	0	23.862217	92.941208	0	0	25.385227	14.371325	3.185575	0	2.7567475	59.066875	103.46992	0	7.7454643	33.326015	0	2.3420992	2.1958089	1.5739645	1.4683417	0.60880941	0	73.580002	63.32	0.65002245	0.72192812	4.5849624	4.321928	2.3217623	2.2245147	6.889935	6.3255587	179.05214	145.24553	218.64856	177.67151	158	129	189.96201	156.02254	5.6825762	0	0	17.742489	113.40005	72.142067	0	14.708499	46.383339	44.876331	1.2251155	3.5392623	0.057723496	0.1304931	3.0113173	3.0948782	2.5846813	2.6385663	1.9631449	1.6105855	1.0338713	0.72747195	0.516985	0.33414441	0.19090189	0.088530593	0.057490367	0.007518175	0.031972136	0	283.875	387.375	161.25	222	122.75	156.75	96.25	130.75	70.25	111.5	44.75	90.375	19.625	60.875	9.5	34.5	6.5383482	0.5	0.5	6.5	6.5192022	6.5192022	0.70710677	1.118034	0.5	0.5	0.5	1.2247449	-2.1787674	-2.1110818	-2.1594098	-2.084789	-2.1116867	-2.0673547	-8.363677	-5.3455315	-8.2491417	-5.1439247	-8.0630493	-5.1188793	1.2031541	1.1644319	253.5	161.375	379.75	195.375	294.75	140.375	126.25	53	52.75	20.375	18.875	6	6.125	0.625	2.5	0	0.45010182	0.18181819	0.1974026	0.052581262	0.912431	1.0307541	1.0025758	0.97279978	1.1460907	1.031307	1.4731947	1.2106674	1.8733099	1.3224846	1.9684645	1.2855564	2.0627458	0.8422876	2.1545148	0.79268152	0.17249949	0.50145614	0.32487726	1.0152763	0.38027787	1.606954	0.33808976	2.1374953	0.61877942	2.5181036	1.6623616	3.5447412	3.7460306	5.3354154	3.9390244	0	1.2572989	1.2380788	311.38181	273.71036	391.5	338.875	835.875	758.625	597.25	464.875	342.375	224.125	135.875	79.875	55.25	28.5	19	6.875	6.125	0.625	2.5	0	582.375	597.25	217.5	269.5	47.625	83.75	9.625	26.875	2.5	8.125	0.125	0.875	0	0	169.17999	137.138	186	117	18	11	56	46
Pyridoxine	4-aminobenzoic acid	Yes	OP	OCc1c(O)c(C)ncc1CO	O=C(O)c1ccc(N)cc1	0.88575733	4.0504847	-54066.242	-42452.867	-270181.5	-181920.14	-118.81479	-70.638008	-9.3434296	-8.9059801	9.3434296	8.9059801	-0.18725	-0.25279999	24.920723	19.691551	350.58551	308.88821	350.58551	308.88821	0	1	0	1	1	0	1	0	4	2	6	6	23	17	3	3	7	5	12	10	8	6	37.233288	28.183899	1.6188387	1.6578765	8	7	0	0	0	11	7	0	1	1	3	2	0	0	0	2.6170022	2.3101141	-2.3676884	-2.223964	-0.61088532	-0.62573951	0.66312599	0.67825997	2.3723109	2.1908302	-2.2562613	-2.3297117	-0.59132522	-0.52494848	0.58089173	0.75860375	2.5084975	2.308213	-2.105444	-1.8840221	-0.4126929	-0.46451047	0.82390565	0.82201415	2.6349783	2.5166364	13.345277	7.950449	2	1	0.16666667	0.1	6	6	23	17	0	1	12	10	3	2	2	1	0.16666667	0.1	17	10	0	0	9.1378279	7.5604777	6.7804184	5.2422132	4.9915638	3.809401	5.4307213	4.5604777	5.7019072	4.6983771	3.5836499	2.7877734	2.2457819	2.0713673	2.8020952	2.9663265	0	0	0	0	1.0707594	1.045857	0.77375305	0.77186263	6	6	23.565046	0.019747263	5.3417959	5.1323423	2.9748909	-21.753401	9.8169193	-16.358482	4.78E-05	-1.91E-14	0	0	1.33E+08	2.09E+12	-3.3616962	-2.5087388	1.33E+08	2.09E+12	-25.956884	-13.870193	4.9049382	3.9932096	12.721946	12.997119	3.5013456	7.2526774	6.8420281	5.3949175	-0.78810817	-0.81289911	-0.42872486	-0.45636684	0.11587641	0.13205342	2.2377346	2.0114808	-0.78201151	-1.3342681	-0.35701299	-0.32696947	-0.001345697	0.19589595	2.3554318	2.1242905	-0.4979749	-0.40779942	-0.22535171	-0.23028746	0.24783219	0.2393512	2.4945457	2.3133037	0.067569718	0	5.4339142	3.2420282	7.7051082	7.2391391	3.1154671	1.4276567	-0.12192598	0.33934745	0.090004876	0.60905409	-0.75354165	-1.1538885	0	0	3.251416	4.4764018	4.4343853	3.7945511	0.015961768	-0.98533946	8.949954	5.172564	8.5558596	14	2.3015025	1.0794569	0.33588868	2.5173626	10.083333	8.1000004	4.296875	3.4082839	2.0408163	2.2857144	8.0459042	5.2554688	3.3511446	2.0894046	1.5631479	1.336655	2.2469158	1.09808	4	3	3	3	0	0	-0.426	0.91100001	0.37977999	-1.07516	0.80623198	3.0173845	-54266.457	-42564.711	-267887.47	-181238.53	-121.81	-66.230087	-9.3222303	-9.1469202	9.3222303	9.1469202	-0.38529	-0.47637001	4.4394855	3.7422845	1	0.40250468	0.17291833	0.69389367	0.82708168	6	6	1	1	2	1	0	0	1.4154644	1.0707543	-1.4154644	-1.0707543	0.15358967	0.27199236	0.2757799	0.30584934	33.959152	8.9080906	66.387589	17.061544	0	17.238026	0	0	30.972517	10.324173	0	14.708499	0	0	18.747677	49.019615	0	0	0	0	0	0	0	5.6825762	13.566921	23.30262	14.418659	0.66513824	0.63497496	0.26658645	0.53017259	0.16188133	0.19267774	0.33486179	0.36502501	0.73341352	0.46982741	0.17298044	0.17234728	119.09441	92.22728	47.732876	77.005196	28.985197	27.98558	59.957714	53.018253	131.31926	68.240334	30.972517	25.032671	0.5	0.5	1	1	1.2454123	3.2461085	-49833.723	-38907.234	-263663.03	-176835.44	-113.46646	-69.177269	-9.4483995	-8.9711599	9.4483995	8.9711599	-0.25266001	-0.45027	995.21667	770.69543	382.15961	133.26738	658.81995	637.42804	949.4538	770.69543	437.95264	234.86349	498.93439	535.83197	58.329647	0	179.05214	145.24553	179.05214	145.24553	3	3	0	0	2.4254053	2.3706229	1	1	0.25	0.69999999	0.61302	0.96700001	76.155678	32.897186	16.78553	7.7454643	0	0	0	25.385227	9.1278973	27.047791	0	0	0	0	17.214357	70.572739	0	0	80.421959	2.7567475	4.2894402	3.7813699	0	23.862217	92.941208	0	0	25.385227	14.371325	3.185575	0	2.7567475	59.066875	103.46992	0	7.7454643	33.326015	0	2.3420992	2.3353014	1.5739645	1.3196912	0.60880941	0	73.580002	63.32	0.65002245	0.72192812	4.5849624	4.321928	2.3217623	2.3442218	6.889935	6.3056221	179.05214	145.24553	218.64856	177.67151	158	131.125	189.96201	155.002	5.6825762	0	0	17.742489	113.40005	72.142067	0	14.708499	46.383339	44.876331	1.2251155	2.3384914	0.057723496	0.150443	3.0113173	3.1309018	2.5846813	2.8100748	1.9631449	1.6948563	1.0338713	0.69907188	0.516985	0.2994253	0.19090189	0.047826093	0.057490367	0.005983073	0.031972136	0	283.875	383.625	161.25	223	122.75	158.25	96.25	128.125	70.25	103.25	44.75	85.625	19.625	60.75	9.5	36.5	6.5383482	0.5	0.5	6.5192022	6.5192022	6.5	0.70710677	1	0.5	1.118034	0.5	0.5	-2.1787674	-2.0921612	-2.1594098	-2.0799642	-2.1116867	-2.0517123	-8.363677	-5.3155527	-8.2491417	-5.2474322	-8.0630493	-5.1388597	1.2031541	1.1727194	253.5	165.875	379.75	216.5	294.75	146.125	126.25	46.875	52.75	17	18.875	2.25	6.125	0.625	2.5	0	0.45010182	0.16192733	0.1974026	0.027317073	0.912431	0.69692993	1.0025758	0.73060381	1.1460907	0.748124	1.4731947	0.79286695	1.8733099	0.80904996	1.9684645	0.83284754	2.0627458	0.77597016	2.1545148	0.7875818	0.17249949	0.17122865	0.32487726	0.14983687	0.38027787	0.59652144	0.33808976	1.2198519	0.61877942	1.5963459	1.6623616	3.8181264	3.7460306	5.6351671	3.9390244	0	1.2572989	1.2235585	311.38181	273.07642	391.5	334.125	835.875	771.875	597.25	490.125	342.375	226.875	135.875	73.25	55.25	25.625	19	3.5	6.125	0.625	2.5	0	582.375	606	217.5	273.625	47.625	80.75	9.625	26.375	2.5	8.625	0.125	1.25	0	0	169.17999	137.138	186	120	18	11	56	46
Pyridoxine	2-methoxybenzoic acid	No	OP	OCc1c(O)c(C)ncc1CO	O=C(O)c1c(OC)cccc1	0.88575733	3.1574333	-54066.242	-48324.402	-270181.5	-221177.33	-118.81479	-102.34621	-9.3434296	-9.3670101	9.3434296	9.3670101	-0.18725	-0.38256001	24.920723	21.820345	350.58551	327.28217	350.58551	327.28217	0	1	0	1	1	0	1	0	4	3	6	6	23	19	3	2	7	5	12	11	8	7	37.233288	27.955736	1.6188387	1.4713545	8	8	0	0	0	11	8	0	1	0	3	3	0	0	0	2.6170022	2.4881821	-2.3676884	-2.2511232	-0.61088532	-0.62891197	0.66312599	0.63345999	2.3723109	2.2366581	-2.2562613	-2.2597575	-0.59132522	-0.55017483	0.58089173	0.73633301	2.5084975	2.3484578	-2.105444	-1.9703829	-0.4126929	-0.44316489	0.82390565	0.81056511	2.6349783	2.5265718	13.345277	11.619656	2	2	0.16666667	0.18181819	6	6	23	19	0	1	12	11	3	2	2	2	0.16666667	0.18181819	17	12	0	0	9.1378279	8.2675848	6.7804184	6.0731111	4.9915638	4.809401	5.4307213	5.5604777	5.7019072	5.2532187	3.5836499	3.1174536	2.2457819	2.0773504	2.8020952	2.9831634	0	0	0	0	1.0707594	1.063979	0.77375305	0.76807731	6	5	23.565046	23.69462	5.3417959	5.4289856	2.9748909	-6.9940023	9.8169193	7.835784	4.78E-05	3.23E-14	0	0	1.33E+08	3.05E+09	-3.3616962	-4.1448755	1.33E+08	3.05E+09	-25.956884	-12.710287	4.9049382	3.426358	12.721946	20.13913	3.5013456	7.0034924	6.8420281	14.829786	-0.78810817	-0.78573012	-0.42872486	-0.45487303	0.11587641	0.062414531	2.2377346	2.0656576	-0.78201151	-0.88776058	-0.35701299	-0.34250471	-0.001345697	0.15613264	2.3554318	2.1825528	-0.4979749	-0.48360059	-0.22535171	-0.21768676	0.24783219	0.17267431	2.4945457	2.3459651	0.067569718	0.019303005	5.4339142	3.1315875	7.7051082	5.8998499	3.1154671	3.0536287	-0.12192598	1.0414505	0.090004876	1.3450027	-0.75354165	-1.6396352	0	0	3.251416	4.4173875	4.4343853	4.089179	0.015961768	-0.99641997	8.949954	4.5554442	8.5558596	14	2.3015025	1.0240217	0.33588868	3.3578286	10.083333	9.090909	4.296875	4.1326532	2.0408163	2.2145329	8.0459042	6.5231295	3.3511446	2.8546913	1.5631479	1.4780163	2.2469158	1.6928656	4	3	3	1	0	0	-0.426	1.5369999	0.37977999	-1.40466	0.80623198	2.7926965	-54266.457	-48481.934	-267887.47	-220130.25	-121.81	-101.58044	-9.3222303	-9.2286301	9.3222303	9.2286301	-0.38529	-0.48047	4.4394855	4.0857267	0	0.40250468	0.44416329	0.69389367	0.56017053	6	6	1	1	2	2	0	0	1.4154644	1.1313336	-1.4154644	-1.1313336	0.15358967	0.25964084	0.2757799	0.30683586	33.959152	24.997658	66.387589	40.524761	0	0	0	0	30.972517	10.324173	0	14.708499	0	0	18.747677	24.509808	0	24.509808	0	0	0	0	0	5.6825762	13.566921	23.30262	10.271297	0.66513824	0.7009362	0.26658645	0.44585112	0.16188133	0.14587718	0.33486179	0.2990638	0.73341352	0.55414891	0.17298044	0.1531866	119.09441	114.54204	47.732876	72.857834	28.985197	23.838217	59.957714	48.870888	131.31926	90.555092	30.972517	25.032671	0.5	0.40000001	1	0.66666669	1.2454123	2.856827	-49833.723	-45012.008	-263663.03	-216300.42	-113.46646	-100.15726	-9.4483995	-9.4291296	9.4483995	9.4291296	-0.25266001	-0.45504001	995.21667	791.20441	382.15961	350.66409	658.81995	442.25107	949.4538	789.49365	437.95264	415.52991	498.93439	373.84937	58.329647	1.8251319	179.05214	163.41292	179.05214	163.41292	3	3	0	0	2.4254053	2.2803936	1	1	0.25	0.72727275	0.61302	1.3934	76.155678	10.999887	16.78553	7.7454643	0	0	0	25.385227	9.1278973	27.047791	0	35.383869	0	0	17.214357	70.572739	0	0	80.421959	5.2434282	4.2894402	3.9953301	0	23.862217	92.941208	10.999887	0	25.385227	14.371325	8.4290028	0	0	59.066875	70.572739	0	7.7454643	33.326015	35.383869	2.3420992	2.0663366	1.5739645	1.7645204	0.60880941	0.28708699	73.580002	46.529999	0.65002245	0.68403846	4.5849624	4.4594316	2.3217623	2.2482128	6.889935	6.6247077	179.05214	163.41292	218.64856	198.09073	158	143	189.96201	167.94308	5.6825762	2.503756	0	0	113.40005	109.55946	0	14.708499	46.383339	29.637598	1.2251155	5.1111073	0.057723496	0.23003766	3.0113173	2.86061	2.5846813	2.0033534	1.9631449	1.1049311	1.0338713	0.47816193	0.516985	0.23604259	0.19090189	0.089371555	0.057490367	0.009937301	0.031972136	0	283.875	464.25	161.25	261.25	122.75	199.75	96.25	179.25	70.25	160.375	44.75	122	19.625	64.25	9.5	31.75	6.5383482	0.5	0.5	2	6.5192022	1.5	0.70710677	0.5	0.5	0.70710677	0.5	1.118034	-2.1787674	-2.1626208	-2.1594098	-2.1466377	-2.1116867	-2.1210837	-8.363677	-5.4193163	-8.2491417	-5.3647571	-8.0630493	-5.3303561	1.2031541	1.1698717	253.5	170.875	379.75	198.875	294.75	141.75	126.25	54.875	52.75	21.375	18.875	7.75	6.125	0.75	2.5	0	0.45010182	0.11138923	0.1974026	0.043235704	0.912431	1.1539232	1.0025758	1.1115481	1.1460907	1.2038478	1.4731947	1.4218197	1.8733099	1.6339142	1.9684645	1.7205881	2.0627458	1.1415124	2.1545148	0.51193792	0.17249949	0.57301962	0.32487726	1.9471911	0.38027787	3.0087571	0.33808976	3.6416967	0.61877942	3.9495811	1.6623616	4.3131318	3.7460306	5.1684556	3.9390244	0	1.2572989	1.2708062	311.38181	292.4325	391.5	371.625	835.875	679.375	597.25	343.25	342.375	160.625	135.875	58.375	55.25	22.25	19	7.75	6.125	0.75	2.5	0	582.375	508.5	217.5	144.375	47.625	18.875	9.625	3.5	2.5	0.875	0.125	0	0	0	169.17999	152.149	186	150	18	14	56	50
Pyridoxine	3-methoxybenzoic acid	No	OP	OCc1c(O)c(C)ncc1CO	O=C(O)c1cc(OC)ccc1	0.88575733	2.1607454	-54066.242	-48327.379	-270181.5	-217159.03	-118.81479	-105.00012	-9.3434296	-9.3951397	9.3434296	9.3951397	-0.18725	-0.50316	24.920723	21.820345	350.58551	332.83936	350.58551	332.83936	0	1	0	1	1	0	1	0	4	3	6	6	23	19	3	2	7	5	12	11	8	7	37.233288	27.955736	1.6188387	1.4713545	8	8	0	0	0	11	8	0	1	0	3	3	0	0	0	2.6170022	2.3716021	-2.3676884	-2.2502959	-0.61088532	-0.62943429	0.66312599	0.64335066	2.3723109	2.2220354	-2.2562613	-2.2509913	-0.59132522	-0.55103028	0.58089173	0.71053165	2.5084975	2.3467748	-2.105444	-1.9672123	-0.4126929	-0.42657	0.82390565	0.80596524	2.6349783	2.5173752	13.345277	11.619656	2	2	0.16666667	0.18181819	6	6	23	19	0	1	12	11	3	2	2	2	0.16666667	0.18181819	17	12	0	0	9.1378279	8.2675848	6.7804184	6.0731111	4.9915638	4.809401	5.4307213	5.5604777	5.7019072	5.236382	3.5836499	3.1114707	2.2457819	2.0713673	2.8020952	2.9663265	0	0	0	0	1.0707594	1.0630498	0.77375305	0.76807731	6	6	23.565046	12.824686	5.3417959	5.3133817	2.9748909	-15.592318	9.8169193	-3.8112648	4.78E-05	0.000249591	0	0	1.33E+08	5.04E+11	-3.3616962	-4.885263	1.33E+08	5.04E+11	-25.956884	-9.6909275	4.9049382	3.3902967	12.721946	16.627472	3.5013456	7.932023	6.8420281	11.781053	-0.78810817	-0.78871047	-0.42872486	-0.46836436	0.11587641	0.071942084	2.2377346	2.054704	-0.78201151	-0.88700759	-0.35701299	-0.39612186	-0.001345697	0.15877338	2.3554318	2.1763473	-0.4979749	-0.48330703	-0.22535171	-0.21785948	0.24783219	0.18108861	2.4945457	2.3372076	0.067569718	0.019178271	5.4339142	3.2094586	7.7051082	5.9829812	3.1154671	3.1417384	-0.12192598	1.0063033	0.090004876	1.2851322	-0.75354165	-1.5992471	0	0	3.251416	4.400394	4.4343853	4.0868974	0.015961768	-0.99604809	8.949954	4.5985265	8.5558596	14	2.3015025	1.0261482	0.33588868	3.2989113	10.083333	9.090909	4.296875	4.1326532	2.0408163	2.5	8.0459042	6.5231295	3.3511446	2.8546913	1.5631479	1.6685418	2.2469158	1.6928656	4	3	3	1	0	0	-0.426	1.576	0.37977999	-1.40466	0.80623198	2.1354787	-54266.457	-48484.105	-267887.47	-215672.8	-121.81	-103.76401	-9.3222303	-9.2091799	9.3222303	9.2091799	-0.38529	-0.56172001	4.4394855	4.0819883	0	0.40250468	0.31464759	0.69389367	0.68898523	6	6	1	1	2	2	0	0	1.4154644	1.0925919	-1.4154644	-1.0925919	0.15358967	0.26662898	0.2757799	0.31840932	33.959152	27.206198	66.387589	38.316223	0	0	0	0	30.972517	10.324173	0	14.708499	0	0	18.747677	36.764713	0	12.254904	0	0	0	0	0	5.6825762	13.566921	23.30262	10.271297	0.66513824	0.7009362	0.26658645	0.44585112	0.16188133	0.14587718	0.33486179	0.2990638	0.73341352	0.55414891	0.17298044	0.1531866	119.09441	114.54204	47.732876	72.857834	28.985197	23.838217	59.957714	48.870888	131.31926	90.555092	30.972517	25.032671	0.5	0.5	1	1	1.2454123	2.1592958	-49833.723	-45015.559	-263663.03	-212287.98	-113.46646	-103.70963	-9.4483995	-9.4424	9.4483995	9.4424	-0.25266001	-0.53454	995.21667	893.9718	382.15961	280.77606	658.81995	614.81659	949.4538	892.35095	437.95264	292.03146	498.93439	600.23785	58.329647	1.7024596	179.05214	163.41292	179.05214	163.41292	3	3	0	0	2.4254053	2.4239707	1	1	0.25	0.090909094	0.61302	1.3934	76.155678	10.999887	16.78553	7.7454643	0	0	0	25.385227	9.1278973	27.047791	0	35.383869	0	0	17.214357	70.572739	0	0	80.421959	5.2434282	4.2894402	3.9953301	0	23.862217	92.941208	10.999887	0	25.385227	14.371325	8.4290028	0	0	59.066875	70.572739	0	7.7454643	33.326015	35.383869	2.3420992	2.067975	1.5739645	1.7646123	0.60880941	0.28638485	73.580002	46.529999	0.65002245	0.68403846	4.5849624	4.4594316	2.3217623	2.4086046	6.889935	6.6027679	179.05214	163.41292	218.64856	198.09073	158	143.125	189.96201	169.26813	5.6825762	2.503756	0	0	113.40005	109.55946	0	14.708499	46.383339	29.637598	1.2251155	4.6526527	0.057723496	0.24250837	3.0113173	2.9091244	2.5846813	2.2161102	1.9631449	1.3343885	1.0338713	0.53487939	0.516985	0.20117687	0.19090189	0.053149614	0.057490367	0.002084447	0.031972136	0	283.875	423.875	161.25	243.25	122.75	182.875	96.25	156.125	70.25	125.75	44.75	93	19.625	51.5	9.5	28.5	6.5383482	6.5192022	0.5	0.5	6.5192022	6.5	0.70710677	0.5	0.5	0.70710677	0.5	0.86602539	-2.1787674	-2.1148362	-2.1594098	-2.1107414	-2.1116867	-2.1074567	-8.363677	-5.2262897	-8.2491417	-5.2119718	-8.0630493	-4.9579058	1.2031541	1.1783911	253.5	196.75	379.75	261.125	294.75	170.75	126.25	56.25	52.75	17.25	18.875	4.5	6.125	0.25	2.5	0	0.45010182	0.099111415	0.1974026	0.028823059	0.912431	0.71256977	1.0025758	0.6711812	1.1460907	0.85984683	1.4731947	0.99331605	1.8733099	1.0828745	1.9684645	0.97747338	2.0627458	0.56085849	2.1545148	0.28942308	0.17249949	0.50524002	0.32487726	1.1552228	0.38027787	1.7107339	0.33808976	2.5303166	0.61877942	3.8264737	1.6623616	5.054924	3.7460306	5.6704912	3.9390244	0	1.2572989	1.2664098	311.38181	296.80362	391.5	375.875	835.875	713	597.25	403.375	342.375	187.375	135.875	59.875	55.25	18.125	19	4.5	6.125	0.25	2.5	0	582.375	516.25	217.5	142.25	47.625	16.625	9.625	3.625	2.5	0.875	0.125	0	0	0	169.17999	152.149	186	156	18	13	56	50
Pyridoxine	4-methoxybenzoic acid	No	OP	OCc1c(O)c(C)ncc1CO	O=C(O)c1ccc(OC)cc1	0.88575733	3.5508871	-54066.242	-48328.68	-270181.5	-215069.89	-118.81479	-106.62489	-9.3434296	-9.4773397	9.3434296	9.4773397	-0.18725	-0.40463999	24.920723	21.820345	350.58551	333.41901	350.58551	333.41901	0	1	0	1	1	0	1	0	4	3	6	6	23	19	3	2	7	5	12	11	8	7	37.233288	27.955736	1.6188387	1.4713545	8	8	0	0	0	11	8	0	1	0	3	3	0	0	0	2.6170022	2.2813592	-2.3676884	-2.2500479	-0.61088532	-0.63945007	0.66312599	0.65272903	2.3723109	2.2176831	-2.2562613	-2.2489605	-0.59132522	-0.53807992	0.58089173	0.69683492	2.5084975	2.3462913	-2.105444	-1.9663763	-0.4126929	-0.41864678	0.82390565	0.80024457	2.6349783	2.5146284	13.345277	11.619656	2	2	0.16666667	0.18181819	6	6	23	19	0	1	12	11	3	2	2	2	0.16666667	0.18181819	17	12	0	0	9.1378279	8.2675848	6.7804184	6.0731111	4.9915638	4.809401	5.4307213	5.5604777	5.7019072	5.236382	3.5836499	3.1114707	2.2457819	2.0713673	2.8020952	2.9663265	0	0	0	0	1.0707594	1.0584278	0.77375305	0.76807731	6	7	23.565046	16.575975	5.3417959	5.4562054	2.9748909	-11.712344	9.8169193	0.070090547	4.78E-05	0.000192666	0	0	1.33E+08	1.32E+09	-3.3616962	-6.1862235	1.33E+08	1.32E+09	-25.956884	-9.4307775	4.9049382	3.3286722	12.721946	16.637571	3.5013456	7.7208147	6.8420281	11.782434	-0.78810817	-0.78913039	-0.42872486	-0.45096987	0.11587641	0.083411135	2.2377346	2.0495265	-0.78201151	-0.88680965	-0.35701299	-0.34336516	-0.001345697	0.16445385	2.3554318	2.1731272	-0.4979749	-0.48339725	-0.22535171	-0.21605732	0.24783219	0.19305076	2.4945457	2.3327622	0.067569718	0.012564219	5.4339142	3.2090039	7.7051082	6.0659175	3.1154671	3.267777	-0.12192598	0.97750384	0.090004876	1.2700218	-0.75354165	-1.586045	0	0	3.251416	4.4141722	4.4343853	4.0887475	0.015961768	-0.99350101	8.949954	4.8156781	8.5558596	14	2.3015025	1.0399863	0.33588868	3.0023496	10.083333	9.090909	4.296875	4.1326532	2.0408163	2.5	8.0459042	6.5231295	3.3511446	2.8546913	1.5631479	1.6685418	2.2469158	1.6928656	4	3	3	1	0	0	-0.426	1.539	0.37977999	-1.40466	0.80623198	3.3272574	-54266.457	-48485.883	-267887.47	-213863.75	-121.81	-105.30401	-9.3222303	-9.2849903	9.3222303	9.2849903	-0.38529	-0.49022999	4.4394855	4.0819883	0	0.40250468	0.14800239	0.69389367	0.85513669	6	6	1	1	2	2	0	0	1.4154644	1.0896252	-1.4154644	-1.0896252	0.15358967	0.26728249	0.2757799	0.31929502	33.959152	27.206198	66.387589	38.316223	0	0	0	0	30.972517	10.324173	0	14.708499	0	0	18.747677	49.019615	0	0	0	0	0	0	0	5.6825762	13.566921	23.30262	10.271297	0.66513824	0.7009362	0.26658645	0.44585112	0.16188133	0.14587718	0.33486179	0.2990638	0.73341352	0.55414891	0.17298044	0.1531866	119.09441	114.54204	47.732876	72.857834	28.985197	23.838217	59.957714	48.870888	131.31926	90.555092	30.972517	25.032671	0.5	0.42857143	1	0.75	1.2454123	3.3044326	-49833.723	-45016.66	-263663.03	-210358.31	-113.46646	-104.63957	-9.4483995	-9.5180998	9.4483995	9.5180998	-0.25266001	-0.45664001	995.21667	1021.3279	382.15961	150.92209	658.81995	872.00629	949.4538	1019.7274	437.95264	251.43427	498.93439	768.27417	58.329647	1.6194813	179.05214	163.41292	179.05214	163.41292	3	4	0	0	2.4254053	2.5908844	1	1	0.25	0.72727275	0.61302	1.3934	76.155678	10.999887	16.78553	7.7454643	0	0	0	25.385227	9.1278973	27.047791	0	35.383869	0	0	17.214357	70.572739	0	0	80.421959	5.2434282	4.2894402	3.9953301	0	23.862217	92.941208	10.999887	0	25.385227	14.371325	8.4290028	0	0	59.066875	70.572739	0	7.7454643	33.326015	35.383869	2.3420992	2.554352	1.5739645	1.3203362	0.60880941	0.28631788	73.580002	46.529999	0.65002245	0.68403846	4.5849624	4.4594316	2.3217623	2.5410447	6.889935	6.5738969	179.05214	163.41292	218.64856	198.09073	158	143.75	189.96201	168.82259	5.6825762	2.503756	0	0	113.40005	109.55946	0	14.708499	46.383339	29.637598	1.2251155	5.2732921	0.057723496	0.23011217	3.0113173	2.9489603	2.5846813	2.304764	1.9631449	1.3859372	1.0338713	0.54140872	0.516985	0.19918504	0.19090189	0.055058561	0.057490367	0.002110697	0.031972136	0	283.875	426.75	161.25	246.25	122.75	185.25	96.25	157.5	70.25	131	44.75	95	19.625	59.75	9.5	34.375	6.5383482	6.5	0.5	0.5	6.5192022	6.5192022	0.70710677	0.5	0.5	1.118034	0.5	1.2247449	-2.1787674	-2.1016572	-2.1594098	-2.0780852	-2.1116867	-2.0722976	-8.363677	-5.3577099	-8.2491417	-5.27703	-8.0630493	-4.9581866	1.2031541	1.1770983	253.5	212.125	379.75	273.875	294.75	179.5	126.25	55.375	52.75	16.875	18.875	4.875	6.125	0.25	2.5	0	0.45010182	0.096491225	0.1974026	0.031746034	0.912431	0.92673951	1.0025758	0.93176979	1.1460907	1.1992441	1.4731947	1.4596764	1.8733099	1.7185616	1.9684645	1.2064549	2.0627458	0.53066885	2.1545148	0.41722259	0.17249949	0.61663437	0.32487726	1.4657971	0.38027787	2.1147196	0.33808976	3.1490932	0.61877942	4.119379	1.6623616	5.5440536	3.7460306	5.786396	3.9390244	0	1.2572989	1.265407	311.38181	295.35953	391.5	373.75	835.875	733	597.25	425.375	342.375	194.5	135.875	59.5	55.25	17.875	19	5	6.125	0.25	2.5	0	582.375	520.875	217.5	151.5	47.625	15	9.625	4.125	2.5	1	0.125	0.125	0	0	169.17999	152.149	186	162	18	13	56	50
Pyridoxine	2-methylbenzoic acid	Yes	OP	OCc1c(O)c(C)ncc1CO	O=C(O)c1c(C)cccc1	0.88575733	2.0754995	-54066.242	-40947.34	-270181.5	-183842.44	-118.81479	-74.286819	-9.3434296	-9.7182503	9.3434296	9.7182503	-0.18725	-0.42807001	24.920723	21.018345	350.58551	310.29349	350.58551	310.29349	0	1	0	1	1	0	1	0	4	2	6	6	23	18	3	2	7	4	12	10	8	7	37.233288	25.058651	1.6188387	1.3921472	8	8	0	0	0	11	8	0	1	0	3	2	0	0	0	2.6170022	2.4522195	-2.3676884	-2.2797725	-0.61088532	-0.56033242	0.66312599	0.61995232	2.3723109	2.2670164	-2.2562613	-2.1894598	-0.59132522	-0.46596941	0.58089173	0.70075631	2.5084975	2.3782842	-2.105444	-1.9935818	-0.4126929	-0.41206786	0.82390565	0.75466013	2.6349783	2.5643148	13.345277	9.7036562	2	1	0.16666667	0.1	6	6	23	18	0	1	12	10	3	2	2	1	0.16666667	0.1	17	11	0	0	9.1378279	7.5604777	6.7804184	5.6648631	4.9915638	4.809401	5.4307213	5.5604777	5.7019072	4.7152143	3.5836499	3.0050812	2.2457819	2.5773504	2.8020952	3.5605135	0	0	0	0	1.0707594	1.0085185	0.77375305	0.72640705	6	5	23.565046	19.987438	5.3417959	4.0141187	2.9748909	-7.3988876	9.8169193	6.5214858	4.78E-05	2.79E-05	0	0	1.33E+08	3.45E+11	-3.3616962	-2.6635847	1.33E+08	3.45E+11	-25.956884	-8.4712286	4.9049382	3.1056345	12.721946	16.3368	3.5013456	6.3461704	6.8420281	13.920373	-0.78810817	-0.75107515	-0.42872486	-0.3916522	0.11587641	0.089873739	2.2377346	2.0788174	-0.78201151	-0.85420024	-0.35701299	-0.27715388	-0.001345697	0.16344237	2.3554318	2.1849043	-0.4979749	-0.47890645	-0.22535171	-0.20201433	0.24783219	0.19390401	2.4945457	2.3655367	0.067569718	0.024352735	5.4339142	2.2959795	7.7051082	4.9241247	3.1154671	2.0987177	-0.12192598	1.5691592	0.090004876	1.8346711	-0.75354165	-1.8587286	0	0	3.251416	4.2130008	4.4343853	3.881639	0.015961768	-0.99526489	8.949954	4.6773944	8.5558596	14	2.3015025	1.0305265	0.33588868	3.191117	10.083333	8.1000004	4.296875	3.4082839	2.0408163	1.9911112	8.0459042	5.5951948	3.3511446	2.2441437	1.5631479	1.2599444	2.2469158	1.2556422	4	2	3	1	0	0	-0.426	1.8789999	0.37977999	-1.8282	0.80623198	2.0656672	-54266.457	-41061.328	-267887.47	-182549.69	-121.81	-70.775902	-9.3222303	-9.61905	9.3222303	9.61905	-0.38529	-0.42188999	4.4394855	3.9064074	0	0.40250468	0.34902626	0.69389367	0.65637058	6	6	1	1	2	1	0	0	1.4154644	0.8926658	-1.4154644	-0.8926658	0.15358967	0.32653949	0.2757799	0.36685961	33.959152	15.004698	66.387589	17.061544	0	0	0	0	30.972517	10.324173	0	14.708499	0	0	18.747677	33.211121	0	36.764713	0	0	0	0	0	5.6825762	13.566921	23.30262	7.7675405	0.66513824	0.68757242	0.26658645	0.6152603	0.16188133	0.14375429	0.33486179	0.31242761	0.73341352	0.3847397	0.17298044	0.16867331	119.09441	102.04208	47.732876	91.310295	28.985197	21.334461	59.957714	46.367134	131.31926	57.098915	30.972517	25.032671	0.5	0.40000001	1	0.66666669	1.2454123	1.8891366	-49833.723	-38253.258	-263663.03	-179469.69	-113.46646	-73.368767	-9.4483995	-9.7938099	9.4483995	9.7938099	-0.25266001	-0.37024	995.21667	639.83118	382.15961	222.7169	658.81995	418.83618	949.4538	638.10931	437.95264	279.03186	498.93439	359.04367	58.329647	1.7556747	179.05214	148.40921	179.05214	148.40921	3	3	0	0	2.4254053	2.1678233	1	1	0.25	0	0.61302	1.69322	76.155678	0	16.78553	7.7454643	0	0	0	25.385227	9.1278973	30.233366	0	0	0	0	17.214357	70.572739	0	0	80.421959	33.326015	4.2894402	3.8138299	0	23.862217	92.941208	0	0	25.385227	14.371325	6.37115	0	0	59.066875	70.572739	0	7.7454643	33.326015	33.326015	2.3420992	1.8932508	1.5739645	1.6978197	0.60880941	0.29544866	73.580002	37.299999	0.65002245	0.72192812	4.5849624	4.321928	2.3217623	2.1508632	6.889935	6.3392239	179.05214	148.40921	218.64856	187.42935	158	135	189.96201	157.06467	5.6825762	0	0	0	113.40005	97.059509	0	14.708499	46.383339	27.133842	1.2251155	5.5805168	0.057723496	0.35614181	3.0113173	2.9065828	2.5846813	2.1691134	1.9631449	1.0694467	1.0338713	0.3900691	0.516985	0.15779102	0.19090189	0.047549129	0.057490367	0.004625205	0.031972136	0	283.875	435.875	161.25	246	122.75	183.125	96.25	158.75	70.25	128.25	44.75	100.75	19.625	51.875	9.5	24.625	6.5383482	6.5954528	0.5	1.118034	6.5192022	6.5	0.70710677	0.5	0.5	0.70710677	0.5	0.5	-2.1787674	-2.0997777	-2.1594098	-2.0973504	-2.1116867	-2.0967	-8.363677	-5.3786516	-8.2491417	-5.3726673	-8.0630493	-5.1760702	1.2031541	1.1370149	253.5	156.375	379.75	206.625	294.75	118.625	126.25	37.875	52.75	13.375	18.875	4.125	6.125	0.5	2.5	0	0.45010182	0.079180889	0.1974026	0.026771653	0.912431	1.176206	1.0025758	1.0688057	1.1460907	1.1692849	1.4731947	1.4372983	1.8733099	1.7653873	1.9684645	1.8103273	2.0627458	0.85320377	2.1545148	0.083212785	0.17249949	0.55269569	0.32487726	1.9401083	0.38027787	3.12429	0.33808976	4.0044117	0.61877942	4.4140959	1.6623616	5.0327959	3.7460306	4.9722948	3.9390244	0	1.2572989	1.2842474	311.38181	274.18784	391.5	352.125	835.875	636.875	597.25	327.375	342.375	135.25	135.875	41.625	55.25	14.5	19	4.25	6.125	0.5	2.5	0	582.375	480.5	217.5	120.75	47.625	16.625	9.625	3.75	2.5	1.125	0.125	0.125	0	0	169.17999	136.14999	186	114	18	12	56	46
Pyridoxine	3-methylbenzoic acid	No	OP	OCc1c(O)c(C)ncc1CO	O=C(O)c1cc(C)ccc1	0.88575733	2.3457303	-54066.242	-40948.426	-270181.5	-180549.94	-118.81479	-75.372688	-9.3434296	-9.7344103	9.3434296	9.7344103	-0.18725	-0.41685	24.920723	21.018345	350.58551	317.61407	350.58551	317.61407	0	1	0	1	1	0	1	0	4	2	6	6	23	18	3	2	7	4	12	10	8	7	37.233288	25.058651	1.6188387	1.3921472	8	8	0	0	0	11	8	0	1	0	3	2	0	0	0	2.6170022	2.3725212	-2.3676884	-2.2788603	-0.61088532	-0.58781713	0.66312599	0.63755804	2.3723109	2.2490211	-2.2562613	-2.1679499	-0.59132522	-0.49177468	0.58089173	0.69904935	2.5084975	2.3768134	-2.105444	-1.9890242	-0.4126929	-0.41819134	0.82390565	0.77312249	2.6349783	2.5513504	13.345277	9.7036562	2	1	0.16666667	0.1	6	6	23	18	0	1	12	10	3	2	2	1	0.16666667	0.1	17	11	0	0	9.1378279	7.5604777	6.7804184	5.6648631	4.9915638	4.809401	5.4307213	5.5604777	5.7019072	4.6983771	3.5836499	2.9990981	2.2457819	2.5713673	2.8020952	3.5436769	0	0	0	0	1.0707594	0.9928897	0.77375305	0.72640705	6	5	23.565046	7.792253	5.3417959	3.9879444	2.9748909	-11.523096	9.8169193	-5.6796594	4.78E-05	-1.23E-14	0	0	1.33E+08	8.05E+10	-3.3616962	-2.7728186	1.33E+08	8.05E+10	-25.956884	-9.4918451	4.9049382	3.0237281	12.721946	11.097814	3.5013456	6.4602399	6.8420281	5.8434367	-0.78810817	-0.75899488	-0.42872486	-0.41007844	0.11587641	0.10367339	2.2377346	2.0669293	-0.78201151	-0.85414499	-0.35701299	-0.29831246	-0.001345697	0.1732959	2.3554318	2.1786354	-0.4979749	-0.47910434	-0.22535171	-0.21368495	0.24783219	0.20724915	2.4945457	2.3551476	0.067569718	0.017204659	5.4339142	2.2947936	7.7051082	4.9187646	3.1154671	2.0916965	-0.12192598	1.5755579	0.090004876	1.8365581	-0.75354165	-1.85755	0	0	3.251416	4.2130013	4.4343853	3.881639	0.015961768	-0.99534577	8.949954	4.6698728	8.5558596	14	2.3015025	1.03008	0.33588868	3.2013936	10.083333	8.1000004	4.296875	3.4082839	2.0408163	2.2857144	8.0459042	5.5951948	3.3511446	2.2441437	1.5631479	1.4463648	2.2469158	1.2556422	4	2	3	1	0	0	-0.426	1.918	0.37977999	-1.8282	0.80623198	2.2537937	-54266.457	-41063.898	-267887.47	-179690.89	-121.81	-73.346039	-9.3222303	-9.6451597	9.3222303	9.6451597	-0.38529	-0.52237999	4.4394855	3.902669	0	0.40250468	0.26179397	0.69389367	0.74254757	6	6	1	1	2	1	0	0	1.4154644	0.89071107	-1.4154644	-0.89071107	0.15358967	0.32697934	0.2757799	0.36767191	33.959152	15.004698	66.387589	17.061544	0	0	0	0	30.972517	10.324173	0	14.708499	0	0	18.747677	45.466026	0	24.509808	0	0	0	0	0	5.6825762	13.566921	23.30262	7.7675405	0.66513824	0.68757242	0.26658645	0.6152603	0.16188133	0.14375429	0.33486179	0.31242761	0.73341352	0.3847397	0.17298044	0.16867331	119.09441	102.04208	47.732876	91.310295	28.985197	21.334461	59.957714	46.367134	131.31926	57.098915	30.972517	25.032671	0.5	0.40000001	1	0.66666669	1.2454123	2.2536807	-49833.723	-38255.441	-263663.03	-176494	-113.46646	-75.553513	-9.4483995	-9.8126602	9.4483995	9.8126602	-0.25266001	-0.49136001	995.21667	729.58112	382.15961	190.58623	658.81995	540.57526	949.4538	728.00079	437.95264	212.19759	498.93439	515.80316	58.329647	1.5804119	179.05214	148.40921	179.05214	148.40921	3	3	0	0	2.4254053	2.3148773	1	1	0.25	0	0.61302	1.69322	76.155678	0	16.78553	7.7454643	0	0	0	25.385227	9.1278973	30.233366	0	0	0	0	17.214357	70.572739	0	0	80.421959	33.326015	4.2894402	3.8138299	0	23.862217	92.941208	0	0	25.385227	14.371325	6.37115	0	0	59.066875	70.572739	0	7.7454643	33.326015	33.326015	2.3420992	2.249748	1.5739645	1.4591824	0.60880941	0.29509166	73.580002	37.299999	0.65002245	0.72192812	4.5849624	4.321928	2.3217623	2.2245147	6.889935	6.3255587	179.05214	148.40921	218.64856	187.42935	158	137.125	189.96201	160.46295	5.6825762	0	0	0	113.40005	97.059509	0	14.708499	46.383339	27.133842	1.2251155	5.4185605	0.057723496	0.24381192	3.0113173	2.8977411	2.5846813	2.0171468	1.9631449	1.1084774	1.0338713	0.46454155	0.516985	0.19880664	0.19090189	0.048538003	0.057490367	0.005392788	0.031972136	0	283.875	426.125	161.25	243.125	122.75	188.125	96.25	166.625	70.25	148	44.75	105.625	19.625	55.625	9.5	28.5	6.5383482	0.5	0.5	6.5	6.5192022	6.5192022	0.70710677	1.118034	0.5	0.5	0.5	0.70710677	-2.1787674	-2.0585947	-2.1594098	-2.0443769	-2.1116867	-2.033746	-8.363677	-5.2037349	-8.2491417	-5.1845617	-8.0630493	-5.1748896	1.2031541	1.1645131	253.5	179	379.75	214.125	294.75	140.375	126.25	46.75	52.75	17.25	18.875	3.875	6.125	0.625	2.5	0	0.45010182	0.095016614	0.1974026	0.023255814	0.912431	1.2504904	1.0025758	1.1990354	1.1460907	1.3696629	1.4731947	1.6648248	1.8733099	1.8764578	1.9684645	1.6103327	2.0627458	0.91204768	2.1545148	0.55457705	0.17249949	0.66302377	0.32487726	2.1146455	0.38027787	3.0531223	0.33808976	3.6885462	0.61877942	4.0723929	1.6623616	5.2195187	3.7460306	5.391602	3.9390244	0	1.2572989	1.2614437	311.38181	284.19815	391.5	358.5	835.875	662.5	597.25	344	342.375	155.25	135.875	50.625	55.25	17.875	19	3.875	6.125	0.625	2.5	0	582.375	483.5	217.5	129.875	47.625	14.875	9.625	3.875	2.5	0.625	0.125	0	0	0	169.17999	136.14999	186	117	18	11	56	46
Pyridoxine	4-methylbenzoic acid	No	OP	OCc1c(O)c(C)ncc1CO	O=C(O)c1ccc(C)cc1	0.88575733	2.7964301	-54066.242	-40948.895	-270181.5	-179797.78	-118.81479	-75.838829	-9.3434296	-9.8258801	9.3434296	9.8258801	-0.18725	-0.46404999	24.920723	21.018345	350.58551	320.60037	350.58551	320.60037	0	1	0	1	1	0	1	0	4	2	6	6	23	18	3	2	7	4	12	10	8	7	37.233288	25.058651	1.6188387	1.3921472	8	8	0	0	0	11	8	0	1	0	3	2	0	0	0	2.6170022	2.3101141	-2.3676884	-2.27864	-0.61088532	-0.60994148	0.66312599	0.6534192	2.3723109	2.2438807	-2.2562613	-2.1616442	-0.59132522	-0.51458442	0.58089173	0.71033216	2.5084975	2.3764119	-2.105444	-1.9878585	-0.4126929	-0.42967278	0.82390565	0.79046726	2.6349783	2.5476093	13.345277	9.7036562	2	1	0.16666667	0.1	6	6	23	18	0	1	12	10	3	2	2	1	0.16666667	0.1	17	11	0	0	9.1378279	7.5604777	6.7804184	5.6648631	4.9915638	4.809401	5.4307213	5.5604777	5.7019072	4.6983771	3.5836499	2.9990981	2.2457819	2.5713673	2.8020952	3.5436769	0	0	0	0	1.0707594	0.99926603	0.77375305	0.72640705	6	6	23.565046	7.6625547	5.3417959	4.0178943	2.9748909	-11.703471	9.8169193	-5.8218293	4.78E-05	4.68E-14	0	0	1.33E+08	1.30E+10	-3.3616962	-2.8278949	1.33E+08	1.30E+10	-25.956884	-9.5515213	4.9049382	2.993613	12.721946	11.088458	3.5013456	6.4728765	6.8420281	5.8816419	-0.78810817	-0.76092237	-0.42872486	-0.42253673	0.11587641	0.10562832	2.2377346	2.061069	-0.78201151	-0.8541218	-0.35701299	-0.30489099	-0.001345697	0.17916173	2.3554318	2.1751938	-0.4979749	-0.47876453	-0.22535171	-0.22336918	0.24783219	0.21619597	2.4945457	2.349946	0.067569718	0.014920024	5.4339142	2.2947257	7.7051082	4.9204535	3.1154671	2.0932884	-0.12192598	1.5752028	0.090004876	1.8361248	-0.75354165	-1.8569556	0	0	3.251416	4.2130013	4.4343853	3.881639	0.015961768	-0.99534994	8.949954	4.6694822	8.5558596	14	2.3015025	1.030057	0.33588868	3.2019267	10.083333	8.1000004	4.296875	3.4082839	2.0408163	2.2857144	8.0459042	5.5951948	3.3511446	2.2441437	1.5631479	1.4463648	2.2469158	1.2556422	4	2	3	1	0	0	-0.426	1.881	0.37977999	-1.8282	0.80623198	2.3255525	-54266.457	-41064.078	-267887.47	-178928.86	-121.81	-73.524628	-9.3222303	-9.7383804	9.3222303	9.7383804	-0.38529	-0.59603	4.4394855	3.902669	0	0.40250468	0.17459813	0.69389367	0.8294971	6	6	1	1	2	1	0	0	1.4154644	0.89049762	-1.4154644	-0.89049762	0.15358967	0.32704854	0.2757799	0.36776012	33.959152	15.004698	66.387589	17.061544	0	0	0	0	30.972517	10.324173	0	14.708499	0	0	18.747677	43.257484	0	26.718348	0	0	0	0	0	5.6825762	13.566921	23.30262	7.7675405	0.66513824	0.68757242	0.26658645	0.6152603	0.16188133	0.14375429	0.33486179	0.31242761	0.73341352	0.3847397	0.17298044	0.16867331	119.09441	102.04208	47.732876	91.310295	28.985197	21.334461	59.957714	46.367134	131.31926	57.098915	30.972517	25.032671	0.5	0.5	1	1	1.2454123	2.6035209	-49833.723	-38255.641	-263663.03	-175803.05	-113.46646	-75.754318	-9.4483995	-9.8654499	9.4483995	9.8654499	-0.25266001	-0.52181	995.21667	773.37054	382.15961	134.75313	658.81995	640.19769	949.4538	771.79022	437.95264	252.89268	498.93439	518.8974	58.329647	1.5804119	179.05214	148.40921	179.05214	148.40921	3	3	0	0	2.4254053	2.3833344	1	1	0.25	0	0.61302	1.69322	76.155678	0	16.78553	7.7454643	0	0	0	25.385227	9.1278973	30.233366	0	0	0	0	17.214357	70.572739	0	0	80.421959	33.326015	4.2894402	3.8138299	0	23.862217	92.941208	0	0	25.385227	14.371325	6.37115	0	0	59.066875	70.572739	0	7.7454643	33.326015	33.326015	2.3420992	2.4158368	1.5739645	1.2841228	0.60880941	0.29508856	73.580002	37.299999	0.65002245	0.72192812	4.5849624	4.321928	2.3217623	2.3442218	6.889935	6.3056221	179.05214	148.40921	218.64856	187.42935	158	136.25	189.96201	159.22061	5.6825762	0	0	0	113.40005	97.059509	0	14.708499	46.383339	27.133842	1.2251155	5.8408322	0.057723496	0.2500667	3.0113173	2.9188821	2.5846813	2.0845656	1.9631449	1.1145234	1.0338713	0.45748779	0.516985	0.19994889	0.19090189	0.043704011	0.057490367	0.007484135	0.031972136	0	283.875	432.375	161.25	246.25	122.75	187.75	96.25	165.625	70.25	146.875	44.75	107.5	19.625	59.75	9.5	30.25	6.5383482	0.5	0.5	6.5	6.5192022	6.5192022	0.70710677	1	0.5	0.5	0.5	1.118034	-2.1787674	-2.0467517	-2.1594098	-2.0392938	-2.1116867	-2.0254707	-8.363677	-5.25459	-8.2491417	-5.2545552	-8.0630493	-5.1517811	1.2031541	1.1657606	253.5	186.75	379.75	220.75	294.75	140.5	126.25	46.625	52.75	16.875	18.875	3.25	6.125	0.875	2.5	0	0.45010182	0.095872171	0.1974026	0.020377358	0.912431	1.2561911	1.0025758	1.2327484	1.1460907	1.5230179	1.4731947	1.818468	1.8733099	2.0462432	1.9684645	1.5046934	2.0627458	0.83231711	2.1545148	0.59155208	0.17249949	0.71614516	0.32487726	2.1535623	0.38027787	3.2272201	0.33808976	3.9904416	0.61877942	4.3184867	1.6623616	5.2282104	3.7460306	5.6099572	3.9390244	0	1.2572989	1.2577461	311.38181	283.44354	391.5	356.5	835.875	671.125	597.25	351.5	342.375	154.625	135.875	50.375	55.25	18	19	3.375	6.125	0.875	2.5	0	582.375	484.375	217.5	130.75	47.625	14.125	9.625	3.75	2.5	1.125	0.125	0.125	0	0	169.17999	136.14999	186	120	18	11	56	46
Pyridoxine	2-nitrobenzamide	No	OP	OCc1c(O)c(C)ncc1CO	O=[N+]([O-])c1c(C(=O)N)cccc1	0.88575733	6.6256027	-54066.242	-54203.668	-270181.5	-251577.67	-118.81479	-6.9549298	-9.3434296	-10.74602	9.3434296	10.74602	-0.18725	-1.1318901	24.920723	20.926758	350.58551	322.53464	350.58551	322.53464	0	1	0	1	1	0	1	0	4	1	6	6	23	18	3	1	7	2	12	12	8	7	37.233288	33.142502	1.6188387	1.8412502	8	7	0	0	0	11	6	0	1	2	3	3	0	0	0	2.6170022	2.5854459	-2.3676884	-2.1676178	-0.61088532	-0.58470666	0.66312599	0.64413494	2.3723109	2.2776952	-2.2562613	-2.4576108	-0.59132522	-0.50321871	0.58089173	0.70968896	2.5084975	2.3234222	-2.105444	-1.8986244	-0.4126929	-0.43669635	0.82390565	0.78885633	2.6349783	2.5275078	13.345277	8.1132421	2	2	0.16666667	0.16666667	6	6	23	18	0	2	12	12	3	2	2	2	0.16666667	0.16666667	17	10	0	0	9.1378279	9.1378279	6.7804184	6.0587096	4.9915638	3.809401	5.4307213	4.5604777	5.7019072	5.6258979	3.5836499	3.1589048	2.2457819	2.0773504	2.8020952	2.9831634	0	0	0	0	1.0707594	1.1898729	0.77375305	0.86057937	6	5	23.565046	14.293278	5.3417959	5.4124789	2.9748909	-16.835554	9.8169193	-5.8081474	4.78E-05	0.000129204	0	0	1.33E+08	2.29E+09	-3.3616962	-3.4751968	1.33E+08	2.29E+09	-25.956884	-17.98315	4.9049382	3.9738874	12.721946	12.146917	3.5013456	10.71493	6.8420281	11.027407	-0.78810817	-0.8160646	-0.42872486	-0.44559866	0.11587641	0.090237387	2.2377346	2.1032467	-0.78201151	-1.3703469	-0.35701299	-0.27061343	-0.001345697	0.16303998	2.3554318	2.1583867	-0.4979749	-0.49122706	-0.22535171	-0.20506467	0.24783219	0.22058716	2.4945457	2.3523178	0.067569718	0.044073656	5.4339142	4.7687407	7.7051082	7.1835566	3.1154671	2.3787475	-0.12192598	1.1213793	0.090004876	1.1213793	-0.75354165	-1.890115	0	0	3.251416	5.4585238	4.4343853	4.2686186	0.015961768	0	8.949954	14	8.5558596	14	2.3015025	1	0.33588868	0	10.083333	10.083333	4.296875	4.296875	2.0408163	2.4930749	8.0459042	6.4012899	3.3511446	2.5998101	1.5631479	1.4517874	2.2469158	1.3868449	4	5	3	2	0	0	-0.426	0.78200001	0.37977999	-2.4272299	0.80623198	6.4592452	-54266.457	-54342.645	-267887.47	-249873.31	-121.81	3.5044701	-9.3222303	-10.57882	9.3222303	10.57882	-0.38529	-1.26643	4.4394855	4.1123996	1	0.40250468	0.49915338	0.69389367	0.57900065	6	6	1	1	2	2	0	0	1.4154644	1.308681	-1.4154644	-1.308681	0.15358967	0.21652886	0.2757799	0.27942193	33.959152	12.254904	66.387589	21.089579	0	2.2085397	0	17.238026	30.972517	0	0	19.649082	0	0	18.747677	12.254904	0	24.509808	0	0	0	0	0	5.6825762	47.497971	23.30262	6.6511192	0.66513824	0.54823142	0.26658645	0.5565449	0.16188133	0.33148324	0.33486179	0.45176858	0.73341352	0.44345507	0.17298044	0.12028533	119.09441	89.555756	47.732876	90.913803	28.985197	54.14909	59.957714	73.798172	131.31926	72.440132	30.972517	19.649082	0.5	0.40000001	1	0.66666669	1.2454123	6.2563767	-49833.723	-48984.035	-263663.03	-243008.92	-113.46646	-19.508221	-9.4483995	-10.04003	9.4483995	10.04003	-0.25266001	-1.21279	995.21667	851.1109	382.15961	408.85794	658.81995	474.26108	949.4538	819.10278	437.95264	407.45297	498.93439	407.30618	58.329647	36.351753	179.05214	163.35393	179.05214	163.35393	3	3	0	1	2.4254053	2.2633994	1	1	0.25	0.083333336	0.61302	0.69370002	76.155678	32.897186	16.78553	12.344399	0	0	0	50.935009	9.1278973	27.047791	0	0	0	0	17.214357	70.572739	0	0	80.421959	2.7567475	4.2894402	4.1614299	0	30.947832	92.941208	0	0	50.935009	14.371325	3.185575	0	35.653934	59.066875	70.572739	0	5.2587838	33.326015	0	2.3420992	1.9847109	1.5739645	1.6159436	0.60880941	0.41666481	73.580002	88.910004	0.65002245	0.65002245	4.5849624	4.5849624	2.3217623	2.2819316	6.889935	6.8899331	179.05214	163.35393	218.64856	193.05133	158	139.625	189.96201	166.9099	5.6825762	13.566921	0	17.742489	113.40005	76.170105	0	46.880581	46.383339	31.30941	1.2251155	5.0558538	0.057723496	0.123343	3.0113173	2.9921572	2.5846813	2.4681861	1.9631449	1.6658821	1.0338713	0.87965935	0.516985	0.38592207	0.19090189	0.1280261	0.057490367	0.044424273	0.031972136	0.010351541	283.875	428.5	161.25	229.875	122.75	165.25	96.25	140	70.25	117.25	44.75	91.75	19.625	54	9.5	27.625	6.5383482	1.8708287	0.5	0.5	6.5192022	1.5	0.70710677	0.70710677	0.5	0.5	0.5	0.5	-2.1787674	-2.2940843	-2.1594098	-2.2879503	-2.1116867	-2.2837274	-8.363677	-6.5603542	-8.2491417	-6.4750438	-8.0630493	-6.4028258	1.2031541	1.168588	253.5	160.875	379.75	221.625	294.75	192.75	126.25	84.375	52.75	29.5	18.875	10.25	6.125	3.75	2.5	0.875	0.45010182	0.22163388	0.1974026	0.08392857	0.912431	1.5142655	1.0025758	1.5502462	1.1460907	1.7583662	1.4731947	2.0697594	1.8733099	2.3855202	1.9684645	2.4948964	2.0627458	1.5629469	2.1545148	0.85627556	0.17249949	0.60167998	0.32487726	1.5141116	0.38027787	2.1461599	0.33808976	2.6936998	0.61877942	3.3766644	1.6623616	4.0972476	3.7460306	5.150949	3.9390244	4.9618278	1.2572989	1.2784475	311.38181	294.98669	391.5	377.125	835.875	801.875	597.25	509.625	342.375	278	135.875	108.25	55.25	36.625	19	11.75	6.125	3.75	2.5	0.875	582.375	641	217.5	288	47.625	85.25	9.625	23.875	2.5	7.125	0.125	1.5	0	0	169.17999	166.136	186	188	18	16	56	56
Pyridoxine	3-nitrobenzamide	No	OP	OCc1c(O)c(C)ncc1CO	O=[N+]([O-])c1cc(C(=O)N)ccc1	0.88575733	1.6988782	-54066.242	-54207.766	-270181.5	-243884.5	-118.81479	-11.21342	-9.3434296	-10.84908	9.3434296	10.84908	-0.18725	-1.3331	24.920723	20.926758	350.58551	323.77954	350.58551	323.77954	0	1	0	1	1	0	1	0	4	1	6	6	23	18	3	1	7	2	12	12	8	7	37.233288	33.142502	1.6188387	1.8412502	8	7	0	0	0	11	6	0	1	2	3	3	0	0	0	2.6170022	2.4419808	-2.3676884	-2.173847	-0.61088532	-0.62150639	0.66312599	0.67570043	2.3723109	2.25317	-2.2562613	-2.4579301	-0.59132522	-0.55475259	0.58089173	0.71831417	2.5084975	2.3223822	-2.105444	-1.8940754	-0.4126929	-0.46047983	0.82390565	0.82815611	2.6349783	2.5200059	13.345277	8.1132421	2	2	0.16666667	0.16666667	6	6	23	18	0	2	12	12	3	2	2	2	0.16666667	0.16666667	17	10	0	0	9.1378279	9.1378279	6.7804184	6.0587096	4.9915638	3.809401	5.4307213	4.5604777	5.7019072	5.6090608	3.5836499	3.1529217	2.2457819	2.0713673	2.8020952	2.9663265	0	0	0	0	1.0707594	1.1782695	0.77375305	0.86057937	6	6	23.565046	24.679375	5.3417959	5.3885832	2.9748909	-0.70969123	9.8169193	8.9730453	4.78E-05	4.72E-14	0	0	1.33E+08	2.36E+12	-3.3616962	-2.6661816	1.33E+08	2.36E+12	-25.956884	-14.872872	4.9049382	3.9061027	12.721946	7.9298868	3.5013456	6.411644	6.8420281	9.6827364	-0.78810817	-0.81673664	-0.42872486	-0.45229775	0.11587641	0.10782415	2.2377346	2.0880406	-0.78201151	-1.3703321	-0.35701299	-0.30003044	-0.001345697	0.17246847	2.3554318	2.1528516	-0.4979749	-0.49124217	-0.22535171	-0.21768905	0.24783219	0.22797954	2.4945457	2.3436308	0.067569718	0	5.4339142	4.8324347	7.7051082	7.4588933	3.1154671	2.7959349	-0.12192598	1.0204688	0.090004876	1.0204688	-0.75354165	-1.8200525	0	0	3.251416	5.452817	4.4343853	4.2678523	0.015961768	0	8.949954	14	8.5558596	14	2.3015025	1	0.33588868	0	10.083333	10.083333	4.296875	4.296875	2.0408163	2.7777777	8.0459042	6.4012899	3.3511446	2.5998101	1.5631479	1.6175778	2.2469158	1.3868449	4	5	3	2	0	0	-0.426	0.82099998	0.37977999	-2.4272299	0.80623198	4.3118911	-54266.457	-54342.438	-267887.47	-242604.73	-121.81	3.4693201	-9.3222303	-10.63514	9.3222303	10.63514	-0.38529	-1.46163	4.4394855	4.1086617	1	0.40250468	0.24669982	0.69389367	0.75330019	6	6	1	1	2	2	0	0	1.4154644	1.2539902	-1.4154644	-1.2539902	0.15358967	0.21679081	0.2757799	0.2917538	33.959152	26.718348	66.387589	21.089579	0	0	0	17.238026	30.972517	12.949531	0	6.6995511	0	0	18.747677	12.254904	0	12.254904	0	0	0	0	0	5.6825762	47.497971	23.30262	6.6511192	0.66513824	0.54823142	0.26658645	0.48152435	0.16188133	0.33148324	0.33486179	0.45176858	0.73341352	0.51847565	0.17298044	0.12028533	119.09441	89.555756	47.732876	78.658897	28.985197	54.14909	59.957714	73.798172	131.31926	84.69503	30.972517	19.649082	0.5	0.5	1	1	1.2454123	1.7068863	-49833.723	-48986.438	-263663.03	-236079.95	-113.46646	-22.33033	-9.4483995	-10.13313	9.4483995	10.13313	-0.25266001	-1.4018	995.21667	1092.3618	382.15961	269.48547	658.81995	822.8764	949.4538	1092.3618	437.95264	646.61633	498.93439	445.74557	58.329647	0	179.05214	163.35393	179.05214	163.35393	3	3	0	1	2.4254053	2.5641971	1	1	0.25	0.83333331	0.61302	0.69370002	76.155678	32.897186	16.78553	12.344399	0	0	0	50.935009	9.1278973	27.047791	0	0	0	0	17.214357	70.572739	0	0	80.421959	2.7567475	4.2894402	4.1614299	0	30.947832	92.941208	0	0	50.935009	14.371325	3.185575	0	35.653934	59.066875	70.572739	0	5.2587838	33.326015	0	2.3420992	2.1412246	1.5739645	1.5986793	0.60880941	0	73.580002	88.910004	0.65002245	0.65002245	4.5849624	4.5849624	2.3217623	2.4735358	6.889935	6.8644905	179.05214	163.35393	218.64856	193.05133	158	141	189.96201	166.01479	5.6825762	13.566921	0	17.742489	113.40005	76.170105	0	46.880581	46.383339	31.30941	1.2251155	3.694813	0.057723496	0.1511718	3.0113173	3.0448763	2.5846813	2.6669593	1.9631449	1.9885854	1.0338713	0.75326246	0.516985	0.33807263	0.19090189	0.13816914	0.057490367	0.053839933	0.031972136	0.010915558	283.875	475.625	161.25	274.75	122.75	193.25	96.25	153	70.25	122.875	44.75	99.375	19.625	74.375	9.5	50.125	6.5383482	0.5	0.5	0.5	6.5192022	0.70710677	0.70710677	0.5	0.5	0.70710677	0.5	0.5	-2.1787674	-2.3575728	-2.1594098	-2.3566287	-2.1116867	-2.3411868	-8.363677	-6.4468808	-8.2491417	-6.4282165	-8.0630493	-6.37819	1.2031541	1.1805631	253.5	194.25	379.75	262.125	294.75	204.875	126.25	71.375	52.75	27.5	18.875	10.875	6.125	4.125	2.5	0.875	0.45010182	0.17464425	0.1974026	0.080065362	0.912431	0.57567871	1.0025758	0.5267629	1.1460907	0.5408482	1.4731947	0.61664093	1.8733099	0.73467475	1.9684645	0.62274456	2.0627458	0.22062442	2.1545148	0.32326806	0.17249949	0.50560689	0.32487726	0.78861183	0.38027787	1.1112779	0.33808976	2.2359369	0.61877942	3.1721296	1.6623616	4.4620953	3.7460306	4.9775376	3.9390244	5.9688025	1.2572989	1.2664576	311.38181	298.47034	391.5	378	835.875	851.875	597.25	552.25	342.375	288	135.875	93.125	55.25	33.75	19	12.25	6.125	4.125	2.5	0.875	582.375	657.625	217.5	290.125	47.625	83.125	9.625	21.75	2.5	6.25	0.125	1.375	0	0	169.17999	166.136	186	197	18	15	56	56
Pyridoxine	4-nitrobenzamide	No	OP	OCc1c(O)c(C)ncc1CO	O=[N+]([O-])c1ccc(C(=O)N)cc1	0.88575733	4.8000274	-54066.242	-54207.488	-270181.5	-241813.5	-118.81479	-10.93392	-9.3434296	-10.79514	9.3434296	10.79514	-0.18725	-1.4876699	24.920723	20.926758	350.58551	324.35437	350.58551	324.35437	0	1	0	1	1	0	1	0	4	1	6	6	23	18	3	1	7	2	12	12	8	7	37.233288	33.142502	1.6188387	1.8412502	8	7	0	0	0	11	6	0	1	2	3	3	0	0	0	2.6170022	2.3313606	-2.3676884	-2.1757815	-0.61088532	-0.64740723	0.66312599	0.69959992	2.3723109	2.2460606	-2.2562613	-2.4579799	-0.59132522	-0.56862271	0.58089173	0.73025155	2.5084975	2.3220718	-2.105444	-1.8926876	-0.4126929	-0.48018011	0.82390565	0.85949534	2.6349783	2.5178497	13.345277	8.1132421	2	2	0.16666667	0.16666667	6	6	23	18	0	2	12	12	3	2	2	2	0.16666667	0.16666667	17	10	0	0	9.1378279	9.1378279	6.7804184	6.0587096	4.9915638	3.809401	5.4307213	4.5604777	5.7019072	5.6090608	3.5836499	3.1529217	2.2457819	2.0713673	2.8020952	2.9663265	0	0	0	0	1.0707594	1.1761841	0.77375305	0.86057937	6	7	23.565046	30.504381	5.3417959	5.3559251	2.9748909	5.5444455	9.8169193	15.26415	4.78E-05	9.53E-15	0	0	1.33E+08	7.41E+09	-3.3616962	-2.7887733	1.33E+08	7.41E+09	-25.956884	-15.445604	4.9049382	3.9600785	12.721946	7.9010439	3.5013456	5.9242277	6.8420281	9.7197046	-0.78810817	-0.81670791	-0.42872486	-0.4464919	0.11587641	0.11016829	2.2377346	2.0816998	-0.78201151	-1.37033	-0.35701299	-0.30069253	-0.001345697	0.17799145	2.3554318	2.1499765	-0.4979749	-0.49113113	-0.22535171	-0.22696163	0.24783219	0.23406	2.4945457	2.3393211	0.067569718	0	5.4339142	4.8434176	7.7051082	7.5103564	3.1154671	2.8808727	-0.12192598	1.0043944	0.090004876	1.0043944	-0.75354165	-1.8078282	0	0	3.251416	5.4564285	4.4343853	4.2683372	0.015961768	0	8.949954	14	8.5558596	14	2.3015025	1	0.33588868	0	10.083333	10.083333	4.296875	4.296875	2.0408163	2.7777777	8.0459042	6.4012899	3.3511446	2.5998101	1.5631479	1.6175778	2.2469158	1.3868449	4	5	3	2	0	0	-0.426	0.78399998	0.37977999	-2.4272299	0.80623198	4.4349551	-54266.457	-54344.547	-267887.47	-240511.95	-121.81	1.3591599	-9.3222303	-10.57996	9.3222303	10.57996	-0.38529	-1.35111	4.4394855	4.1086617	1	0.40250468	0.13974147	0.69389367	0.86025852	6	6	1	1	2	2	0	0	1.4154644	1.2364148	-1.4154644	-1.2364148	0.15358967	0.21931531	0.2757799	0.29590288	33.959152	26.718348	66.387589	21.089579	0	0	0	17.238026	30.972517	12.949531	0	6.6995511	0	0	18.747677	24.509808	0	0	0	0	0	0	0	5.6825762	47.497971	23.30262	6.6511192	0.66513824	0.54823142	0.26658645	0.48152435	0.16188133	0.33148324	0.33486179	0.45176858	0.73341352	0.51847565	0.17298044	0.12028533	119.09441	89.555756	47.732876	78.658897	28.985197	54.14909	59.957714	73.798172	131.31926	84.69503	30.972517	19.649082	0.5	0.42857143	1	0.75	1.2454123	4.4665523	-49833.723	-48985.449	-263663.03	-233897.09	-113.46646	-21.339161	-9.4483995	-10.20824	9.4483995	10.20824	-0.25266001	-1.60325	995.21667	1222.7729	382.15961	170.87209	658.81995	1051.9009	949.4538	1222.7729	437.95264	352.40723	498.93439	870.36572	58.329647	0	179.05214	163.35393	179.05214	163.35393	3	4	0	1	2.4254053	2.7129455	1	1	0.25	0.083333336	0.61302	0.69370002	76.155678	32.897186	16.78553	12.344399	0	0	0	50.935009	9.1278973	27.047791	0	0	0	0	17.214357	70.572739	0	0	80.421959	2.7567475	4.2894402	4.1614299	0	30.947832	92.941208	0	0	50.935009	14.371325	3.185575	0	35.653934	59.066875	70.572739	0	5.2587838	33.326015	0	2.3420992	2.401618	1.5739645	1.3493451	0.60880941	0	73.580002	88.910004	0.65002245	0.65002245	4.5849624	4.5849624	2.3217623	2.6133058	6.889935	6.8320513	179.05214	163.35393	218.64856	193.05133	158	141.25	189.96201	164.69667	5.6825762	13.566921	0	17.742489	113.40005	76.170105	0	46.880581	46.383339	31.30941	1.2251155	3.5784836	0.057723496	0.16889441	3.0113173	3.1004405	2.5846813	2.827431	1.9631449	2.2697856	1.0338713	0.70395321	0.516985	0.27885354	0.19090189	0.09179344	0.057490367	0.040896963	0.031972136	0.007388825	283.875	465.875	161.25	272.5	122.75	188.875	96.25	143.25	70.25	110.375	44.75	86.625	19.625	71.375	9.5	52.5	6.5383482	0.5	0.5	0.5	6.5192022	1	0.70710677	0.5	0.5	0.5	0.5	0.70710677	-2.1787674	-2.3218033	-2.1594098	-2.3133585	-2.1116867	-2.3071356	-8.363677	-6.5177035	-8.2491417	-6.3663292	-8.0630493	-6.2670679	1.2031541	1.180208	253.5	196.25	379.75	284.5	294.75	231.75	126.25	61.625	52.75	22.25	18.875	7	6.125	2.875	2.5	0.75	0.45010182	0.1482462	0.1974026	0.05322862	0.912431	0.46934873	1.0025758	0.40426195	1.1460907	0.34260961	1.4731947	0.26820734	1.8733099	0.24410039	1.9684645	0.33411768	2.0627458	0.30066925	2.1545148	0.34473112	0.17249949	0.38709337	0.32487726	0.38656434	0.38027787	0.47702849	0.33808976	1.8248966	0.61877942	3.3124638	1.6623616	5.7887697	3.7460306	6.4371548	3.9390244	6.2822728	1.2572989	1.2640395	311.38181	297.06348	391.5	375.5	835.875	879	597.25	598.375	342.375	310.875	135.875	80.875	55.25	28	19	7.625	6.125	2.875	2.5	0.75	582.375	682.75	217.5	313.875	47.625	79.125	9.625	19.25	2.5	5.75	0.125	0.625	0	0	169.17999	166.136	186	206	18	15	56	56
Pyridoxine	2-hydroxybenzamide	No	OP	OCc1c(O)c(C)ncc1CO	O=C(N)c1c(O)cccc1	0.88575733	3.8896804	-54066.242	-42444.27	-270181.5	-186099.22	-118.81479	-62.451	-9.3434296	-9.2981997	9.3434296	9.2981997	-0.18725	-0.26249	24.920723	19.691551	350.58551	304.73099	350.58551	304.73099	0	1	0	1	1	0	1	0	4	2	6	6	23	17	3	2	7	4	12	10	8	6	37.233288	28.183899	1.6188387	1.6578765	8	7	0	0	0	11	7	0	1	1	3	2	0	0	0	2.6170022	2.4522195	-2.3676884	-2.2027767	-0.61088532	-0.65055907	0.66312599	0.69603491	2.3723109	2.2059813	-2.2562613	-2.4557157	-0.59132522	-0.58408511	0.58089173	0.73457515	2.5084975	2.3302615	-2.105444	-1.8849934	-0.4126929	-0.47917178	0.82390565	0.85186768	2.6349783	2.5167747	13.345277	7.950449	2	1	0.16666667	0.1	6	6	23	17	0	1	12	10	3	2	2	1	0.16666667	0.1	17	10	0	0	9.1378279	7.5604777	6.7804184	5.2422132	4.9915638	3.809401	5.4307213	4.5604777	5.7019072	4.7152143	3.5836499	2.7937562	2.2457819	2.0773504	2.8020952	2.9831634	0	0	0	0	1.0707594	1.0745387	0.77375305	0.77186263	6	5	23.565046	2.1701744	5.3417959	3.8158994	2.9748909	-18.695351	9.8169193	-14.114732	4.78E-05	-9.68E-08	0	0	1.33E+08	6.13E+11	-3.3616962	-1.8096623	1.33E+08	6.13E+11	-25.956884	-14.03807	4.9049382	4.2734489	12.721946	10.281421	3.5013456	8.1955576	6.8420281	4.5806184	-0.78810817	-0.81692779	-0.42872486	-0.45078516	0.11587641	0.11772886	2.2377346	2.0157318	-0.78201151	-1.3703424	-0.35701299	-0.31586617	-0.001345697	0.16726157	2.3554318	2.1292465	-0.4979749	-0.43142635	-0.22535171	-0.22720179	0.24783219	0.24721609	2.4945457	2.3062906	0.067569718	0.033031844	5.4339142	2.7533557	7.7051082	8.1365528	3.1154671	1.5079808	-0.12192598	0.55775636	0.090004876	0.54074097	-0.75354165	-1.0849361	0	0	3.251416	4.4700727	4.4343853	3.7937014	0.015961768	-0.17911328	8.949954	7.6611552	8.5558596	14	2.3015025	1.6000682	0.33588868	0.11766513	10.083333	8.1000004	4.296875	3.4082839	2.0408163	1.9911112	8.0459042	5.2554688	3.3511446	2.0894046	1.5631479	1.1643749	2.2469158	1.09808	4	3	3	3	0	0	-0.426	0.53899997	0.37977999	-1.27505	0.80623198	3.0096235	-54266.457	-42560.477	-267887.47	-185013.75	-121.81	-61.48032	-9.3222303	-9.22682	9.3222303	9.22682	-0.38529	-0.25106999	4.4394855	3.7460229	0	0.40250468	0.34968573	0.69389367	0.70147949	6	6	1	1	2	1	0	0	1.4154644	1.1908956	-1.4154644	-1.1908956	0.15358967	0.21159612	0.2757799	0.3071546	33.959152	0	66.387589	27.728603	0	0	0	17.238026	30.972517	10.324173	0	12.949531	0	0	18.747677	24.509808	0	24.509808	0	0	0	0	0	5.6825762	13.566921	23.30262	14.418659	0.66513824	0.64708531	0.26658645	0.53017259	0.16188133	0.19267774	0.33486179	0.35291472	0.73341352	0.46982741	0.17298044	0.16023697	119.09441	93.986244	47.732876	77.005196	28.985197	27.98558	59.957714	51.259285	131.31926	68.240334	30.972517	23.273705	0.5	0.40000001	1	0.66666669	1.2454123	3.7320609	-49833.723	-38898.391	-263663.03	-181160.22	-113.46646	-60.322788	-9.4483995	-9.3098297	9.4483995	9.3098297	-0.25266001	-0.30709001	995.21667	631.0509	382.15961	215.16501	658.81995	431.62714	949.4538	615.30969	437.95264	245.57936	498.93439	367.08542	58.329647	18.386112	179.05214	145.24553	179.05214	145.24553	3	3	0	0	2.4254053	2.1451285	1	1	0.25	0.80000001	0.61302	0.49110001	76.155678	58.282413	16.78553	5.2587838	0	0	0	0	9.1278973	27.047791	0	0	0	0	17.214357	70.572739	0	0	80.421959	5.2434282	4.2894402	3.6624701	0	23.862217	92.941208	25.385227	0	0	14.371325	8.4290028	0	32.897186	59.066875	70.572739	0	5.2587838	33.326015	0	2.3420992	2.0326231	1.5739645	1.4519049	0.60880941	0.36942244	73.580002	63.32	0.65002245	0.72192812	4.5849624	4.321928	2.3217623	2.1508632	6.889935	6.3392239	179.05214	145.24553	218.64856	177.67151	158	127.625	189.96201	151.4581	5.6825762	13.566921	0	17.742489	113.40005	73.901039	0	12.949531	46.383339	44.876331	1.2251155	4.5806756	0.057723496	0.12456848	3.0113173	3.0559583	2.5846813	2.4315512	1.9631449	1.4358132	1.0338713	0.78242755	0.516985	0.39143828	0.19090189	0.14135075	0.057490367	0.045144577	0.031972136	0.010051499	283.875	376.75	161.25	211.125	122.75	154	96.25	135.75	70.25	117.625	44.75	95.25	19.625	53.125	9.5	23.5	6.5383482	0.5	0.5	0.5	6.5192022	0.70710677	0.70710677	0.5	0.5	0.70710677	0.5	0.5	-2.1787674	-2.2211437	-2.1594098	-2.2143619	-2.1116867	-2.207124	-8.363677	-6.5745268	-8.2491417	-6.5252652	-8.0630493	-6.4645014	1.2031541	1.1542665	253.5	170.375	379.75	202	294.75	137.5	126.25	64.75	52.75	27.875	18.875	9.75	6.125	3.375	2.5	0.875	0.45010182	0.22808442	0.1974026	0.080110498	0.912431	1.462903	1.0025758	1.3723232	1.1460907	1.568203	1.4731947	1.8491687	1.8733099	2.0280559	1.9684645	1.9423763	2.0627458	1.0128306	2.1545148	0.58150959	0.17249949	0.67278636	0.32487726	1.6649978	0.38027787	2.3938844	0.33808976	2.7805481	0.61877942	3.0448198	1.6623616	3.8510437	3.7460306	5.2324581	3.9390244	5.078651	1.2572989	1.2449766	311.38181	269.58337	391.5	335.625	835.875	728.75	597.25	437.5	342.375	221.375	135.875	91	55.25	35.125	19	10.875	6.125	3.375	2.5	0.875	582.375	558.375	217.5	235.5	47.625	83.875	9.625	26.25	2.5	7.25	0.125	1.125	0	0	169.17999	137.138	186	114	18	12	56	46
Pyridoxine	4-hydroxybenzamide	No	OP	OCc1c(O)c(C)ncc1CO	O=C(N)c1ccc(O)cc1	0.88575733	2.4667902	-54066.242	-42442.207	-270181.5	-181896.86	-118.81479	-60.39048	-9.3434296	-9.4400101	9.3434296	9.4400101	-0.18725	-0.2448	24.920723	19.691551	350.58551	304.56046	350.58551	304.56046	0	1	0	1	1	0	1	0	4	2	6	6	23	17	3	2	7	4	12	10	8	6	37.233288	28.183899	1.6188387	1.6578765	8	7	0	0	0	11	7	0	1	1	3	2	0	0	0	2.6170022	2.3101141	-2.3676884	-2.201519	-0.61088532	-0.66262192	0.66312599	0.69965345	2.3723109	2.1946325	-2.2562613	-2.4577262	-0.59132522	-0.59936774	0.58089173	0.76334256	2.5084975	2.3288004	-2.105444	-1.8815364	-0.4126929	-0.48963791	0.82390565	0.8535735	2.6349783	2.5106704	13.345277	7.950449	2	1	0.16666667	0.1	6	6	23	17	0	1	12	10	3	2	2	1	0.16666667	0.1	17	10	0	0	9.1378279	7.5604777	6.7804184	5.2422132	4.9915638	3.809401	5.4307213	4.5604777	5.7019072	4.6983771	3.5836499	2.7877734	2.2457819	2.0713673	2.8020952	2.9663265	0	0	0	0	1.0707594	1.0651495	0.77375305	0.77186263	6	6	23.565046	1.1548611	5.3417959	3.8026736	2.9748909	-19.90638	9.8169193	-14.8869	4.78E-05	-9.10E-15	0	0	1.33E+08	4.59E+09	-3.3616962	-1.9877877	1.33E+08	4.59E+09	-25.956884	-16.98628	4.9049382	4.3589072	12.721946	6.0690908	3.5013456	7.8801799	6.8420281	5.0194798	-0.78810817	-0.81690359	-0.42872486	-0.46728563	0.11587641	0.1303679	2.2377346	2.0074322	-0.78201151	-1.3703295	-0.35701299	-0.33330122	-0.001345697	0.16353467	2.3554318	2.1231315	-0.4979749	-0.4320704	-0.22535171	-0.23780872	0.24783219	0.26457673	2.4945457	2.3000646	0.067569718	0	5.4339142	2.8099585	7.7051082	8.1847572	3.1154671	1.7553785	-0.12192598	0.51300567	0.090004876	0.50539142	-0.75354165	-1.0513862	0	0	3.251416	4.4669895	4.4343853	3.7932873	0.015961768	-0.074717127	8.949954	8.0928545	8.5558596	14	2.3015025	1.3043088	0.33588868	0.046295639	10.083333	8.1000004	4.296875	3.4082839	2.0408163	2.2857144	8.0459042	5.2554688	3.3511446	2.0894046	1.5631479	1.336655	2.2469158	1.09808	4	3	3	3	0	0	-0.426	0.54100001	0.37977999	-1.27505	0.80623198	2.6091383	-54266.457	-42557.301	-267887.47	-181207.13	-121.81	-58.82032	-9.3222303	-9.2710896	9.3222303	9.2710896	-0.38529	-0.41249999	4.4394855	3.7422845	0	0.40250468	0.17250219	0.69389367	0.82749778	6	6	1	1	2	1	0	0	1.4154644	1.1499745	-1.4154644	-1.1499745	0.15358967	0.21696487	0.2757799	0.31814507	33.959152	2.2085397	66.387589	25.520063	0	0	0	17.238026	30.972517	23.273705	0	0	0	0	18.747677	49.019615	0	0	0	0	0	0	0	5.6825762	13.566921	23.30262	14.418659	0.66513824	0.64708531	0.26658645	0.53017259	0.16188133	0.19267774	0.33486179	0.35291472	0.73341352	0.46982741	0.17298044	0.16023697	119.09441	93.986244	47.732876	77.005196	28.985197	27.98558	59.957714	51.259285	131.31926	68.240334	30.972517	23.273705	0.5	0.5	1	1	1.2454123	2.6525288	-49833.723	-38897.949	-263663.03	-176888.45	-113.46646	-59.891529	-9.4483995	-9.4503202	9.4483995	9.4503202	-0.25266001	-0.33405	995.21667	771.78412	382.15961	133.13446	658.81995	638.64972	949.4538	771.78412	437.95264	232.62904	498.93439	539.15509	58.329647	0	179.05214	145.24553	179.05214	145.24553	3	3	0	0	2.4254053	2.3722968	1	1	0.25	0.80000001	0.61302	0.49110001	76.155678	58.282413	16.78553	5.2587838	0	0	0	0	9.1278973	27.047791	0	0	0	0	17.214357	70.572739	0	0	80.421959	5.2434282	4.2894402	3.6624701	0	23.862217	92.941208	25.385227	0	0	14.371325	8.4290028	0	32.897186	59.066875	70.572739	0	5.2587838	33.326015	0	2.3420992	2.2811782	1.5739645	1.3244445	0.60880941	0	73.580002	63.32	0.65002245	0.72192812	4.5849624	4.321928	2.3217623	2.3442218	6.889935	6.3056221	179.05214	145.24553	218.64856	177.67151	158	128.75	189.96201	151.72018	5.6825762	13.566921	0	17.742489	113.40005	73.901039	0	12.949531	46.383339	44.876331	1.2251155	3.1693769	0.057723496	0.14660178	3.0113173	3.1302712	2.5846813	2.7731299	1.9631449	1.6676271	1.0338713	0.70472854	0.516985	0.31393161	0.19090189	0.10489894	0.057490367	0.042204056	0.031972136	0.005407197	283.875	385.875	161.25	224.75	122.75	160.625	96.25	130.75	70.25	107.25	44.75	88.375	19.625	63.875	9.5	36.25	6.5383482	2.0615528	0.5	2.236068	6.5192022	0.5	0.70710677	0.5	0.5	0.5	0.5	0.70710677	-2.1787674	-2.0701549	-2.1594098	-2.0639992	-2.1116867	-2.0584099	-8.363677	-6.2391572	-8.2491417	-6.1932583	-8.0630493	-6.0607018	1.2031541	1.1636132	253.5	182.5	379.75	226.5	294.75	145.75	126.25	52	52.75	23.625	18.875	8.5	6.125	3.375	2.5	0.625	0.45010182	0.18832685	0.1974026	0.070745699	0.912431	0.4272157	1.0025758	0.44155416	1.1460907	0.49758145	1.4731947	0.53041881	1.8733099	0.52117985	1.9684645	0.46271065	2.0627458	0.278988	2.1545148	0.59329468	0.17249949	0.40512177	0.32487726	0.67505395	0.38027787	1.2627724	0.33808976	1.8525373	0.61877942	2.6920204	1.6623616	4.7330136	3.7460306	5.6137309	3.9390244	5.6866541	1.2572989	1.2339022	311.38181	271.29379	391.5	334.75	835.875	765.875	597.25	486.625	342.375	226.375	135.875	75	55.25	30.25	19	9.25	6.125	3.375	2.5	0.625	582.375	583.375	217.5	260.125	47.625	80.625	9.625	23	2.5	6.625	0.125	0.75	0	0	169.17999	137.138	186	120	18	11	56	46
Pyridoxine	3-fluorobenzamide	No	OP	OCc1c(O)c(C)ncc1CO	Fc1cc(C(=O)N)ccc1	0.88575733	4.4164662	-54066.242	-45919.102	-270181.5	-185219.08	-118.81479	-60.394169	-9.3434296	-9.8544302	9.3434296	9.8544302	-0.18725	-0.41973001	24.920723	18.779758	350.58551	302.57086	350.58551	302.57086	0	1	0	1	1	0	1	0	4	1	6	6	23	16	3	1	7	2	12	10	8	7	37.233288	28.838741	1.6188387	1.8024213	8	7	0	0	1	11	6	0	1	1	3	1	0	0	0	2.6170022	2.3725212	-2.3676884	-2.1795719	-0.61088532	-0.68838459	0.66312599	0.68023324	2.3723109	2.1964631	-2.2562613	-2.4584787	-0.59132522	-0.51509184	0.58089173	0.77546245	2.5084975	2.2551029	-2.105444	-1.8710064	-0.4126929	-0.49955964	0.82390565	0.85429859	2.6349783	2.4999037	13.345277	8.0602417	2	1	0.16666667	0.1	6	6	23	16	0	1	12	10	3	2	2	1	0.16666667	0.1	17	9	0	0	9.1378279	7.5604777	6.7804184	5.1729641	4.9915638	3.809401	5.4307213	4.5604777	5.7019072	4.6983771	3.5836499	2.7531488	2.2457819	2.0713673	2.8020952	2.9663265	0	0	0	0	1.0707594	1.1108104	0.77375305	0.80752075	6	5	23.565046	1.4656918	5.3417959	3.8225718	2.9748909	-17.946651	9.8169193	-13.723841	4.78E-05	0.000605328	0	0	1.33E+08	1.47E+10	-3.3616962	-1.1501082	1.33E+08	1.47E+10	-25.956884	-11.24796	4.9049382	3.8103621	12.721946	4.6808038	3.5013456	7.5559936	6.8420281	4.2228112	-0.78810817	-0.81678796	-0.42872486	-0.44621044	0.11587641	0.073166974	2.2377346	1.9877093	-0.78201151	-1.3703325	-0.35701299	-0.25552505	-0.001345697	0.21281806	2.3554318	2.0563865	-0.4979749	-0.42886415	-0.22535171	-0.21586189	0.24783219	0.19327648	2.4945457	2.2691174	0.067569718	0.013010414	5.4339142	2.3481956	7.7051082	6.7825165	3.1154671	2.1605244	-0.12192598	1.0793904	0.090004876	1.0793904	-0.75354165	-1.4772167	0	0	3.251416	4.4066896	4.4343853	3.6452587	0.015961768	0	8.949954	14	8.5558596	14	2.3015025	1	0.33588868	0	10.083333	8.1000004	4.296875	3.4082839	2.0408163	2.2857144	8.0459042	5.1411953	3.3511446	2.0375628	1.5631479	1.3000227	2.2469158	1.0475509	4	2	3	2	0	0	-0.426	1.039	0.37977999	-1.93198	0.80623198	3.6127582	-54266.457	-45854.246	-267887.47	-184585.7	-121.81	-60.72636	-9.3222303	-9.78195	9.3222303	9.78195	-0.38529	-0.53845	4.4394855	3.6606224	0	0.40250468	0.25841072	0.69389367	0.75827903	6	6	1	1	2	1	0	0	1.4154644	0.98730266	-1.4154644	-0.98730266	0.15358967	0.25279963	0.2757799	0.37056294	33.959152	2.2085397	66.387589	17.061544	0	9.0208454	0	17.238026	30.972517	12.949531	0	0	0	0	18.747677	36.764713	0	12.254904	0	0	0	0	11.908636	5.6825762	13.566921	23.30262	6.6511192	0.66513824	0.67716181	0.26658645	0.58117402	0.16188133	0.23009294	0.33486179	0.32283816	0.73341352	0.41882598	0.17298044	0.092745222	119.09441	94.548569	47.732876	81.146294	28.985197	32.126675	59.957714	45.076206	131.31926	58.478485	30.972517	12.949531	0.5	0.40000001	1	0.66666669	1.2454123	4.1265817	-49833.723	-41918.426	-263663.03	-178435.5	-113.46646	-57.612	-9.4483995	-9.90271	9.4483995	9.90271	-0.25266001	-0.47849	995.21667	742.46002	382.15961	190.27182	658.81995	558.33264	949.4538	736.31555	437.95264	334.21799	498.93439	397.04257	58.329647	11.199457	179.05214	139.62477	179.05214	139.62477	3	3	0	0	2.4254053	2.3100836	1	1	0.25	0.1	0.61302	0.92460001	76.155678	32.897186	16.78553	5.2587838	0	9.1210184	0	0	9.1278973	27.047791	0	0	0	0	17.214357	70.572739	0	0	80.421959	14.960114	4.2894402	3.4917901	0	23.862217	92.941208	14.960114	0	9.1210184	14.371325	3.185575	0	32.897186	59.066875	70.572739	0	5.2587838	33.326015	0	2.3420992	2.0998321	1.5739645	1.3622534	0.60880941	0.23951356	73.580002	43.09	0.65002245	0.72192812	4.5849624	4.321928	2.3217623	2.2245147	6.889935	6.3255587	179.05214	139.62477	218.64856	172.29155	158	125.25	189.96201	149.68489	5.6825762	13.566921	0	17.742489	113.40005	86.372002	0	12.949531	46.383339	31.30941	1.2251155	4.9249148	0.057723496	0.14684255	3.0113173	3.0816863	2.5846813	2.5808988	1.9631449	1.7375124	1.0338713	0.71154869	0.516985	0.27687454	0.19090189	0.11850154	0.057490367	0.04018487	0.031972136	0.00894129	283.875	349.125	161.25	195.875	122.75	139.125	96.25	116.375	70.25	95.625	44.75	76.125	19.625	45.625	9.5	25.625	6.5383482	0.5	0.5	0.5	6.5192022	0.70710677	0.70710677	0.5	0.5	0.70710677	0.5	0.5	-2.1787674	-2.1330264	-2.1594098	-2.1328228	-2.1116867	-2.1126509	-8.363677	-6.7033072	-8.2491417	-6.5436726	-8.0630493	-6.3851299	1.2031541	1.1535875	253.5	182.5	379.75	240.875	294.75	171.875	126.25	54	52.75	19.375	18.875	8.5	6.125	3.125	2.5	0.75	0.45010182	0.1868823	0.1974026	0.081632651	0.912431	1.1817287	1.0025758	1.1879597	1.1460907	1.3527604	1.4731947	1.6029252	1.8733099	1.7755625	1.9684645	1.6766498	2.0627458	1.1896778	2.1545148	1.0805539	0.17249949	0.77492368	0.32487726	1.2737231	0.38027787	1.7210966	0.33808976	2.9694695	0.61877942	4.2259054	1.6623616	4.9202313	3.7460306	5.6075969	3.9390244	5.4369473	1.2572989	1.2415198	311.38181	267.61554	391.5	332.25	835.875	726.875	597.25	466	342.375	238.875	135.875	75.375	55.25	26	19	9.5	6.125	3.125	2.5	0.75	582.375	544.375	217.5	225.125	47.625	67	9.625	21.375	2.5	6.625	0.125	1	0	0	169.17999	139.129	186	117	18	11	56	46
Pyridoxine	4-fluorobenzamide	No	OP	OCc1c(O)c(C)ncc1CO	Fc1ccc(C(=O)N)cc1	0.88575733	3.203939	-54066.242	-45919.805	-270181.5	-184524.64	-118.81479	-61.094421	-9.3434296	-9.86199	9.3434296	9.86199	-0.18725	-0.46634001	24.920723	18.779758	350.58551	303.58441	350.58551	303.58441	0	1	0	1	1	0	1	0	4	1	6	6	23	16	3	1	7	2	12	10	8	7	37.233288	28.838741	1.6188387	1.8024213	8	7	0	0	1	11	6	0	1	1	3	1	0	0	0	2.6170022	2.3101141	-2.3676884	-2.1809549	-0.61088532	-0.64028955	0.66312599	0.70537823	2.3723109	2.1939373	-2.2562613	-2.4582746	-0.59132522	-0.53807992	0.58089173	0.80591482	2.5084975	2.2552028	-2.105444	-1.870954	-0.4126929	-0.49986199	0.82390565	0.85431087	2.6349783	2.4999866	13.345277	8.0602417	2	1	0.16666667	0.1	6	6	23	16	0	1	12	10	3	2	2	1	0.16666667	0.1	17	9	0	0	9.1378279	7.5604777	6.7804184	5.1729641	4.9915638	3.809401	5.4307213	4.5604777	5.7019072	4.6983771	3.5836499	2.7531488	2.2457819	2.0713673	2.8020952	2.9663265	0	0	0	0	1.0707594	1.118625	0.77375305	0.80752075	6	6	23.565046	7.1345716	5.3417959	3.7964928	2.9748909	-12.210882	9.8169193	-7.9921207	4.78E-05	0.000320187	0	0	1.33E+08	1.98E+09	-3.3616962	-1.1568439	1.33E+08	1.98E+09	-25.956884	-11.132439	4.9049382	3.8902905	12.721946	4.6158848	3.5013456	7.439589	6.8420281	4.2187614	-0.78810817	-0.81678236	-0.42872486	-0.42274049	0.11587641	0.083852582	2.2377346	1.9866716	-0.78201151	-1.370327	-0.35701299	-0.26386139	-0.001345697	0.19742072	2.3554318	2.0564928	-0.4979749	-0.42888248	-0.22535171	-0.21605732	0.24783219	0.19305076	2.4945457	2.2691667	0.067569718	0.012737607	5.4339142	2.3620028	7.7051082	6.818965	3.1154671	2.2499313	-0.12192598	1.068455	0.090004876	1.068455	-0.75354165	-1.4678738	0	0	3.251416	4.4143071	4.4343853	3.6462815	0.015961768	0	8.949954	14	8.5558596	14	2.3015025	1	0.33588868	0	10.083333	8.1000004	4.296875	3.4082839	2.0408163	2.2857144	8.0459042	5.1411953	3.3511446	2.0375628	1.5631479	1.3000227	2.2469158	1.0475509	4	2	3	2	0	0	-0.426	1.002	0.37977999	-1.93198	0.80623198	2.9925811	-54266.457	-45854.699	-267887.47	-183894.05	-121.81	-61.112549	-9.3222303	-9.8385401	9.3222303	9.8385401	-0.38529	-0.58873999	4.4394855	3.6606224	0	0.40250468	0.16856758	0.69389367	0.84480917	6	6	1	1	2	1	0	0	1.4154644	0.98409289	-1.4154644	-0.98409289	0.15358967	0.25353727	0.2757799	0.37177253	33.959152	2.2085397	66.387589	17.061544	0	9.0208454	0	17.238026	30.972517	12.949531	0	0	0	0	18.747677	49.019615	0	0	0	0	0	0	11.908636	5.6825762	13.566921	23.30262	6.6511192	0.66513824	0.67716181	0.26658645	0.58117402	0.16188133	0.23009294	0.33486179	0.32283816	0.73341352	0.41882598	0.17298044	0.092745222	119.09441	94.548569	47.732876	81.146294	28.985197	32.126675	59.957714	45.076206	131.31926	58.478485	30.972517	12.949531	0.5	0.5	1	1	1.2454123	3.1406932	-49833.723	-41918.805	-263663.03	-177800.31	-113.46646	-57.989578	-9.4483995	-9.8834496	9.4483995	9.8834496	-0.25266001	-0.49904999	995.21667	792.63965	382.15961	132.72563	658.81995	665.1803	949.4538	787.37335	437.95264	650.1153	498.93439	111.38602	58.329647	31.1383	179.05214	139.62477	179.05214	139.62477	3	3	0	0	2.4254053	2.3868716	1	1	0.25	0.80000001	0.61302	0.92460001	76.155678	32.897186	16.78553	5.2587838	0	9.1210184	0	0	9.1278973	27.047791	0	0	0	0	17.214357	70.572739	0	0	80.421959	14.960114	4.2894402	3.4917901	0	23.862217	92.941208	14.960114	0	9.1210184	14.371325	3.185575	0	32.897186	59.066875	70.572739	0	5.2587838	33.326015	0	2.3420992	2.1110718	1.5739645	1.3484192	0.60880941	0.23825771	73.580002	43.09	0.65002245	0.72192812	4.5849624	4.321928	2.3217623	2.3442218	6.889935	6.3056221	179.05214	139.62477	218.64856	172.29155	158	124.375	189.96201	149.40187	5.6825762	13.566921	0	17.742489	113.40005	86.372002	0	12.949531	46.383339	31.30941	1.2251155	4.568294	0.057723496	0.16484201	3.0113173	3.0992005	2.5846813	2.7293446	1.9631449	1.7850584	1.0338713	0.6602568	0.516985	0.25925651	0.19090189	0.11003666	0.057490367	0.044519778	0.031972136	0.010078293	283.875	348.875	161.25	197.5	122.75	142.25	96.25	114	70.25	95.875	44.75	76.75	19.625	51.75	9.5	27.625	6.5383482	2.6925824	0.5	2.9154758	6.5192022	0.5	0.70710677	0.5	0.5	0.70710677	0.5	0.5	-2.1787674	-1.9891332	-2.1594098	-1.9867303	-2.1116867	-1.985678	-8.363677	-6.658145	-8.2491417	-6.6081691	-8.0630493	-6.4288044	1.2031541	1.1579359	253.5	189	379.75	262	294.75	166.5	126.25	46.875	52.75	17	18.875	7.875	6.125	3.375	2.5	0.75	0.45010182	0.17135325	0.1974026	0.077850878	0.912431	0.29789823	1.0025758	0.31162587	1.1460907	0.27473885	1.4731947	0.30035618	1.8733099	0.31552923	1.9684645	0.36928648	2.0627458	0.85033143	2.1545148	0.94210261	0.17249949	0.73290032	0.32487726	0.84890312	0.38027787	1.2187068	0.33808976	3.1337507	0.61877942	4.5908208	1.6623616	5.2666216	3.7460306	5.7461066	3.9390244	5.5868449	1.2572989	1.2334358	311.38181	267.13998	391.5	329.5	835.875	735	597.25	483.875	342.375	234	135.875	68.125	55.25	24.375	19	8.875	6.125	3.375	2.5	0.75	582.375	546	217.5	221.875	47.625	67.5	9.625	21.25	2.5	7.375	0.125	1	0	0	169.17999	139.129	186	120	18	11	56	46
Pyridoxine	2-aminobenzamide	No	OP	OCc1c(O)c(C)ncc1CO	O=C(N)c1c(N)cccc1	0.88575733	2.2189722	-54066.242	-40148.902	-270181.5	-183499.97	-118.81479	-20.53467	-9.3434296	-8.63622	9.3434296	8.63622	-0.18725	0.053100001	24.920723	20.656343	350.58551	308.10962	350.58551	308.10962	0	1	0	1	1	0	1	0	4	1	6	6	23	18	3	2	7	3	12	10	8	6	37.233288	29.407166	1.6188387	1.6337314	8	7	0	0	0	11	8	0	1	2	3	1	0	0	0	2.6170022	2.4522195	-2.3676884	-2.2480648	-0.61088532	-0.58885878	0.66312599	0.64241576	2.3723109	2.2159851	-2.2562613	-2.4759295	-0.59132522	-0.50403792	0.58089173	0.71410692	2.5084975	2.3075993	-2.105444	-1.9053283	-0.4126929	-0.43794417	0.82390565	0.78835034	2.6349783	2.5501466	13.345277	8.3836555	2	1	0.16666667	0.1	6	6	23	18	0	1	12	10	3	2	2	1	0.16666667	0.1	17	11	0	0	9.1378279	7.5604777	6.7804184	5.3723497	4.9915638	3.809401	5.4307213	4.5604777	5.7019072	4.7152143	3.5836499	2.8588247	2.2457819	2.0773504	2.8020952	2.9831634	0	0	0	0	1.0707594	1.0295198	0.77375305	0.7406894	6	5	23.565046	6.3706112	5.3417959	3.4829121	2.9748909	-16.029202	9.8169193	-11.524814	4.78E-05	-1.05E-05	0	0	1.33E+08	1.60E+10	-3.3616962	-1.43739	1.33E+08	1.60E+10	-25.956884	-15.792413	4.9049382	4.9415522	12.721946	8.9780388	3.5013456	9.4709711	6.8420281	4.5043888	-0.78810817	-0.81865031	-0.42872486	-0.39763567	0.11587641	0.088898718	2.2377346	2.0497088	-0.78201151	-1.3712355	-0.35701299	-0.27037066	-0.001345697	0.16414806	2.3554318	2.1414514	-0.4979749	-0.42923671	-0.22535171	-0.20552336	0.24783219	0.20823753	2.4945457	2.3566337	0.067569718	0.032059215	5.4339142	2.8666456	7.7051082	8.6487761	3.1154671	1.0265099	-0.12192598	0.30501065	0.090004876	0.30501065	-0.75354165	-1.0237041	0	0	3.251416	4.5330167	4.4343853	3.9539866	0.015961768	0	8.949954	14	8.5558596	14	2.3015025	1	0.33588868	0	10.083333	8.1000004	4.296875	3.4082839	2.0408163	1.9911112	8.0459042	4.929759	3.3511446	1.9419332	1.5631479	1.0737507	2.2469158	0.95732629	4	3	3	4	0	0	-0.426	0.175	0.37977999	-1.35788	0.80623198	2.6798637	-54266.457	-40233.883	-267887.47	-182483.59	-121.81	-14.18499	-9.3222303	-9.05373	9.3222303	9.05373	-0.38529	-0.13756	4.4394855	3.8726499	1	0.40250468	0.35404745	0.69389367	0.69511789	6	6	1	1	2	1	0	0	1.4154644	1.147725	-1.4154644	-1.147725	0.15358967	0.21869878	0.2757799	0.31873158	33.959152	6.6995511	66.387589	19.270084	0	17.238026	0	17.238026	30.972517	0	0	12.949531	0	0	18.747677	24.509808	0	24.509808	0	0	0	0	0	5.6825762	13.566921	23.30262	13.302238	0.66513824	0.73326886	0.26658645	0.50835174	0.16188133	0.17998688	0.33486179	0.26673114	0.73341352	0.49164829	0.17298044	0.086744271	119.09441	109.4653	47.732876	75.888779	28.985197	26.86916	59.957714	39.818691	131.31926	73.395218	30.972517	12.949531	0.5	0.40000001	1	0.66666669	1.2454123	2.4189439	-49833.723	-36224.391	-263663.03	-177306	-113.46646	-17.047489	-9.4483995	-8.7795601	9.4483995	8.7795601	-0.25266001	-0.05291	995.21667	637.98816	382.15961	220.45862	658.81995	432.83667	949.4538	622.68097	437.95264	254.52158	498.93439	365.53561	58.329647	17.930964	179.05214	149.284	179.05214	149.284	3	3	0	0	2.4254053	2.1646671	1	1	0.25	0.80000001	0.61302	0.36770001	76.155678	65.794373	16.78553	5.2587838	0	0	0	0	9.1278973	27.047791	0	0	0	0	17.214357	70.572739	0	0	80.421959	2.7567475	4.2894402	3.9372301	0	23.862217	92.941208	0	0	0	14.371325	3.185575	0	35.653934	59.066875	103.46992	0	5.2587838	33.326015	0	2.3420992	1.984935	1.5739645	1.6106752	0.60880941	0.35540438	73.580002	69.110001	0.65002245	0.72192812	4.5849624	4.321928	2.3217623	2.1508632	6.889935	6.3392239	179.05214	149.284	218.64856	183.82065	158	132.25	189.96201	157.31451	5.6825762	13.566921	0	35.484978	113.40005	72.142067	0	12.949531	46.383339	49.051899	1.2251155	4.9430699	0.057723496	0.12181619	3.0113173	3.0457585	2.5846813	2.4584846	1.9631449	1.4624206	1.0338713	0.74552757	0.516985	0.40909031	0.19090189	0.16227962	0.057490367	0.046907317	0.031972136	0.009688074	283.875	391.75	161.25	223.125	122.75	161.125	96.25	141.75	70.25	121.875	44.75	99.5	19.625	58.5	9.5	26.625	6.5383482	1.5	0.5	1.8708287	6.5192022	0.5	0.70710677	0.5	0.5	0.5	0.5	0.70710677	-2.1787674	-2.289876	-2.1594098	-2.2656791	-2.1116867	-2.2632754	-8.363677	-6.5443988	-8.2491417	-6.4676003	-8.0630493	-6.3844833	1.2031541	1.1543583	253.5	107.75	379.75	119.75	294.75	86.75	126.25	46.625	52.75	26.375	18.875	11.375	6.125	3.375	2.5	0.75	0.45010182	0.2412723	0.1974026	0.093474425	0.912431	1.3850446	1.0025758	1.2607645	1.1460907	1.4270899	1.4731947	1.713975	1.8733099	1.9282697	1.9684645	1.8566084	2.0627458	0.81833237	2.1545148	0.40691942	0.17249949	0.70068598	0.32487726	1.6926985	0.38027787	2.4731805	0.33808976	3.0386999	0.61877942	3.532249	1.6623616	4.1434016	3.7460306	5.2007809	3.9390244	5.1734214	1.2572989	1.2566659	311.38181	274.73492	391.5	345.25	835.875	744.5	597.25	452.375	342.375	225.125	135.875	88.25	55.25	38.875	19	13.25	6.125	3.375	2.5	0.75	582.375	636.75	217.5	332.625	47.625	138.375	9.625	41.625	2.5	12.5	0.125	1.875	0	0	169.17999	136.15399	186	114	18	12	56	46
Pyridoxine	3-aminobenzamide	No	OP	OCc1c(O)c(C)ncc1CO	O=C(N)c1cc(N)ccc1	0.88575733	2.9128702	-54066.242	-40146.035	-270181.5	-180242.09	-118.81479	-17.667191	-9.3434296	-8.7824402	9.3434296	8.7824402	-0.18725	-0.016759999	24.920723	20.656343	350.58551	309.42484	350.58551	309.42484	0	1	0	1	1	0	1	0	4	1	6	6	23	18	3	2	7	3	12	10	8	6	37.233288	29.407166	1.6188387	1.6337314	8	7	0	0	0	11	8	0	1	2	3	1	0	0	0	2.6170022	2.3725212	-2.3676884	-2.2426498	-0.61088532	-0.62760341	0.66312599	0.67294776	2.3723109	2.2047243	-2.2562613	-2.4631865	-0.59132522	-0.55508518	0.58089173	0.72158754	2.5084975	2.3067453	-2.105444	-1.9001088	-0.4126929	-0.46194521	0.82390565	0.82784945	2.6349783	2.5379484	13.345277	8.3836555	2	1	0.16666667	0.1	6	6	23	18	0	1	12	10	3	2	2	1	0.16666667	0.1	17	11	0	0	9.1378279	7.5604777	6.7804184	5.3723497	4.9915638	3.809401	5.4307213	4.5604777	5.7019072	4.6983771	3.5836499	2.8528416	2.2457819	2.0713673	2.8020952	2.9663265	0	0	0	0	1.0707594	1.0246773	0.77375305	0.7406894	6	5	23.565046	-8.358572	5.3417959	3.4305058	2.9748909	-28.715572	9.8169193	-23.698578	4.78E-05	1.13E-14	0	0	1.33E+08	3.17E+09	-3.3616962	-3.3980589	1.33E+08	3.17E+09	-25.956884	-16.74366	4.9049382	4.786902	12.721946	7.1527019	3.5013456	7.1225986	6.8420281	5.0169935	-0.78810817	-0.81848097	-0.42872486	-0.41643015	0.11587641	0.10439644	2.2377346	2.0406981	-0.78201151	-1.3703313	-0.35701299	-0.29977974	-0.001345697	0.17295158	2.3554318	2.1367977	-0.4979749	-0.42874932	-0.22535171	-0.21806337	0.24783219	0.22748029	2.4945457	2.3474839	0.067569718	0	5.4339142	2.9605122	7.7051082	8.4000216	3.1154671	1.1327678	-0.12192598	0.3272489	0.090004876	0.3272489	-0.75354165	-1.0333688	0	0	3.251416	4.5120902	4.4343853	3.9511769	0.015961768	0	8.949954	14	8.5558596	14	2.3015025	1	0.33588868	0	10.083333	8.1000004	4.296875	3.4082839	2.0408163	2.2857144	8.0459042	4.929759	3.3511446	1.9419332	1.5631479	1.232622	2.2469158	0.95732629	4	3	3	4	0	0	-0.426	0.214	0.37977999	-1.35788	0.80623198	2.9622891	-54266.457	-40231.828	-267887.47	-179540.73	-121.81	-12.05693	-9.3222303	-9.0565796	9.3222303	9.0565796	-0.38529	-0.2687	4.4394855	3.8689115	1	0.40250468	0.2592518	0.69389367	0.74074817	6	6	1	1	2	1	0	0	1.4154644	1.1207165	-1.4154644	-1.1207165	0.15358967	0.22267117	0.2757799	0.32645026	33.959152	8.9080906	66.387589	17.061544	0	17.238026	0	17.238026	30.972517	12.949531	0	0	0	0	18.747677	36.764713	0	12.254904	0	0	0	0	0	5.6825762	13.566921	23.30262	13.302238	0.66513824	0.73326886	0.26658645	0.50835174	0.16188133	0.17998688	0.33486179	0.26673114	0.73341352	0.49164829	0.17298044	0.086744271	119.09441	109.4653	47.732876	75.888779	28.985197	26.86916	59.957714	39.818691	131.31926	73.395218	30.972517	12.949531	0.5	0.40000001	1	0.66666669	1.2454123	3.3761637	-49833.723	-36223.77	-263663.03	-174455.06	-113.46646	-16.428181	-9.4483995	-8.8336496	9.4483995	8.8336496	-0.25266001	-0.29469001	995.21667	726.82916	382.15961	188.43179	658.81995	538.3974	949.4538	726.82916	437.95264	201.24573	498.93439	525.58344	58.329647	0	179.05214	149.284	179.05214	149.284	3	3	0	0	2.4254053	2.3104734	1	1	0.25	0.1	0.61302	0.36770001	76.155678	65.794373	16.78553	5.2587838	0	0	0	0	9.1278973	27.047791	0	0	0	0	17.214357	70.572739	0	0	80.421959	2.7567475	4.2894402	3.9372301	0	23.862217	92.941208	0	0	0	14.371325	3.185575	0	35.653934	59.066875	103.46992	0	5.2587838	33.326015	0	2.3420992	2.2819862	1.5739645	1.4450009	0.60880941	0	73.580002	69.110001	0.65002245	0.72192812	4.5849624	4.321928	2.3217623	2.2245147	6.889935	6.3255587	179.05214	149.284	218.64856	183.82065	158	132.875	189.96201	157.33577	5.6825762	13.566921	0	35.484978	113.40005	72.142067	0	12.949531	46.383339	49.051899	1.2251155	3.8083701	0.057723496	0.12455545	3.0113173	3.1180155	2.5846813	2.6794379	1.9631449	1.6518432	1.0338713	0.74670166	0.516985	0.36872867	0.19090189	0.1253714	0.057490367	0.040583614	0.031972136	0.007031963	283.875	402.75	161.25	235.125	122.75	166	96.25	137	70.25	116	44.75	97.125	19.625	68	9.5	40	6.5383482	0.5	0.5	6.5192022	6.5192022	6.5	0.70710677	0.5	0.5	0.5	0.5	1	-2.1787674	-2.130549	-2.1594098	-2.1158719	-2.1116867	-2.086416	-8.363677	-6.4716015	-8.2491417	-6.3655396	-8.0630493	-6.1932883	1.2031541	1.1638968	253.5	115.25	379.75	127.75	294.75	99.375	126.25	43.375	52.75	21.5	18.875	9.5	6.125	3	2.5	0.625	0.45010182	0.20557229	0.1974026	0.077554747	0.912431	0.99976277	1.0025758	0.91752177	1.1460907	0.9850108	1.4731947	1.1728066	1.8733099	1.2709842	1.9684645	1.2141224	2.0627458	0.62740135	2.1545148	0.53619069	0.17249949	0.48903179	0.32487726	1.0544099	0.38027787	1.7602912	0.33808976	2.3844273	0.61877942	2.8466473	1.6623616	4.1100221	3.7460306	5.5357985	3.9390244	5.4688854	1.2572989	1.2454638	311.38181	276.60376	391.5	344.5	835.875	790.75	597.25	490.75	342.375	237.75	135.875	86.875	55.25	34.125	19	10.625	6.125	3	2.5	0.625	582.375	675.5	217.5	363	47.625	138.375	9.625	43.5	2.5	12.625	0.125	1.125	0	0	169.17999	136.15399	186	117	18	11	56	46
Pyridoxine	4-aminobenzamide	No	OP	OCc1c(O)c(C)ncc1CO	O=C(N)c1ccc(N)cc1	0.88575733	4.4805217	-54066.242	-40146.586	-270181.5	-179483.05	-118.81479	-10.32704	-9.3434296	-8.7868795	9.3434296	8.7868795	-0.18725	-0.032740001	24.920723	20.656343	350.58551	312.63528	350.58551	312.63528	0	1	0	1	1	0	1	0	4	1	6	6	23	18	3	2	7	3	12	10	8	6	37.233288	29.407166	1.6188387	1.6337314	8	7	0	0	0	11	8	0	1	2	3	1	0	0	0	2.6170022	2.3101141	-2.3676884	-2.2409937	-0.61088532	-0.65709436	0.66312599	0.6985597	2.3723109	2.2014573	-2.2562613	-2.4608822	-0.59132522	-0.56988186	0.58089173	0.73287308	2.5084975	2.3064835	-2.105444	-1.8985142	-0.4126929	-0.48230898	0.82390565	0.85955071	2.6349783	2.5343852	13.345277	8.3836555	2	1	0.16666667	0.1	6	6	23	18	0	1	12	10	3	2	2	1	0.16666667	0.1	17	11	0	0	9.1378279	7.5604777	6.7804184	5.3723497	4.9915638	3.809401	5.4307213	4.5604777	5.7019072	4.6983771	3.5836499	2.8528416	2.2457819	2.0713673	2.8020952	2.9663265	0	0	0	0	1.0707594	1.0217936	0.77375305	0.7406894	6	6	23.565046	-5.0843997	5.3417959	3.3151786	2.9748909	-25.536432	9.8169193	-20.521086	4.78E-05	7.51E-14	0	0	1.33E+08	7.04E+09	-3.3616962	-1.4797304	1.33E+08	7.04E+09	-25.956884	-16.780739	4.9049382	4.7982702	12.721946	6.7852702	3.5013456	7.3232369	6.8420281	5.0153461	-0.78810817	-0.81820464	-0.42872486	-0.42756274	0.11587641	0.1055593	2.2377346	2.0364206	-0.78201151	-1.3704008	-0.35701299	-0.30048057	-0.001345697	0.17859694	2.3554318	2.1343236	-0.4979749	-0.42876142	-0.22535171	-0.22719409	0.24783219	0.23269668	2.4945457	2.3429961	0.067569718	0	5.4339142	2.9153798	7.7051082	8.605938	3.1154671	1.2316905	-0.12192598	0.29679665	0.090004876	0.29679665	-0.75354165	-1.0096807	0	0	3.251416	4.5291176	4.4343853	3.9534633	0.015961768	0	8.949954	14	8.5558596	14	2.3015025	1	0.33588868	0	10.083333	8.1000004	4.296875	3.4082839	2.0408163	2.2857144	8.0459042	4.929759	3.3511446	1.9419332	1.5631479	1.232622	2.2469158	0.95732629	4	3	3	4	0	0	-0.426	0.177	0.37977999	-1.35788	0.80623198	2.9372461	-54266.457	-40234.129	-267887.47	-178776.42	-121.81	-14.45479	-9.3222303	-9.0775003	9.3222303	9.0775003	-0.38529	-0.19419999	4.4394855	3.8689115	1	0.40250468	0.17424335	0.69389367	0.82575667	6	6	1	1	2	1	0	0	1.4154644	1.1186724	-1.4154644	-1.1186724	0.15358967	0.22303516	0.2757799	0.32704726	33.959152	8.9080906	66.387589	17.061544	0	17.238026	0	17.238026	30.972517	12.949531	0	0	0	0	18.747677	49.019615	0	0	0	0	0	0	0	5.6825762	13.566921	23.30262	13.302238	0.66513824	0.73326886	0.26658645	0.50835174	0.16188133	0.17998688	0.33486179	0.26673114	0.73341352	0.49164829	0.17298044	0.086744271	119.09441	109.4653	47.732876	75.888779	28.985197	26.86916	59.957714	39.818691	131.31926	73.395218	30.972517	12.949531	0.5	0.5	1	1	1.2454123	4.1594172	-49833.723	-36224.359	-263663.03	-173775.84	-113.46646	-17.015091	-9.4483995	-8.8759699	9.4483995	8.8759699	-0.25266001	-0.28913999	995.21667	770.76691	382.15961	134.30101	658.81995	636.46588	949.4538	770.76691	437.95264	235.88615	498.93439	534.88074	58.329647	0	179.05214	149.284	179.05214	149.284	3	3	0	0	2.4254053	2.3792841	1	1	0.25	0.80000001	0.61302	0.36770001	76.155678	65.794373	16.78553	5.2587838	0	0	0	0	9.1278973	27.047791	0	0	0	0	17.214357	70.572739	0	0	80.421959	2.7567475	4.2894402	3.9372301	0	23.862217	92.941208	0	0	0	14.371325	3.185575	0	35.653934	59.066875	103.46992	0	5.2587838	33.326015	0	2.3420992	2.3901646	1.5739645	1.3323669	0.60880941	0	73.580002	69.110001	0.65002245	0.72192812	4.5849624	4.321928	2.3217623	2.3442218	6.889935	6.3056221	179.05214	149.284	218.64856	183.82065	158	133.25	189.96201	157.70715	5.6825762	13.566921	0	35.484978	113.40005	72.142067	0	12.949531	46.383339	49.051899	1.2251155	3.2090032	0.057723496	0.14659829	3.0113173	3.1553359	2.5846813	2.8464582	1.9631449	1.7411575	1.0338713	0.72103351	0.516985	0.32198253	0.19090189	0.10467169	0.057490367	0.037697069	0.031972136	0.011020286	283.875	401.625	161.25	235.625	122.75	167.375	96.25	135.25	70.25	111	44.75	89.875	19.625	68.5	9.5	42.25	6.5383482	0.5	0.5	0.5	6.5192022	0.70710677	0.70710677	0.5	0.5	0.5	0.5	0.70710677	-2.1787674	-2.1138227	-2.1594098	-2.0892086	-2.1116867	-2.088433	-8.363677	-6.6319566	-8.2491417	-6.5329041	-8.0630493	-6.4730902	1.2031541	1.168901	253.5	126.25	379.75	151.375	294.75	103.875	126.25	37.25	52.75	16.625	18.875	8	6.125	2.75	2.5	0.875	0.45010182	0.17176998	0.1974026	0.071164511	0.912431	0.61077356	1.0025758	0.60461211	1.1460907	0.65250081	1.4731947	0.68821162	1.8733099	0.66166556	1.9684645	0.66872382	2.0627458	0.54130256	2.1545148	0.57792807	0.17249949	0.089084595	0.32487726	0.31494364	0.38027787	0.89099669	0.33808976	1.6247994	0.61877942	2.5816176	1.6623616	4.516726	3.7460306	5.7285838	3.9390244	5.6036353	1.2572989	1.2357669	311.38181	275.84085	391.5	340.875	835.875	805.625	597.25	518.75	342.375	238.125	135.875	79.625	55.25	28.75	19	9.625	6.125	2.75	2.5	0.875	582.375	679.375	217.5	367.375	47.625	134.25	9.625	42.375	2.5	12.125	0.125	1.625	0	0	169.17999	136.15399	186	120	18	11	56	46
Pyridoxine	2-methoxybenzamide	No	OP	OCc1c(O)c(C)ncc1CO	O=C(N)c1c(OC)cccc1	0.88575733	2.995384	-54066.242	-46021.211	-270181.5	-220117.41	-118.81479	-52.575859	-9.3434296	-9.8292398	9.3434296	9.8292398	-0.18725	-0.22973999	24.920723	22.785137	350.58551	331.2854	350.58551	331.2854	0	1	0	1	1	0	1	0	4	2	6	6	23	20	3	1	7	3	12	11	8	7	37.233288	31.909237	1.6188387	1.5954618	8	8	0	0	0	11	9	0	1	1	3	2	0	0	0	2.6170022	2.4881821	-2.3676884	-2.2654669	-0.61088532	-0.60670066	0.66312599	0.59648627	2.3723109	2.243989	-2.2562613	-2.4597352	-0.59132522	-0.52045107	0.58089173	0.70086473	2.5084975	2.3465519	-2.105444	-1.9759095	-0.4126929	-0.42278418	0.82390565	0.77380407	2.6349783	2.5452759	13.345277	12.052863	2	2	0.16666667	0.18181819	6	6	23	20	0	1	12	11	3	2	2	2	0.16666667	0.18181819	17	13	0	0	9.1378279	8.2675848	6.7804184	6.203248	4.9915638	4.809401	5.4307213	5.5604777	5.7019072	5.2532187	3.5836499	3.1825221	2.2457819	2.0773504	2.8020952	2.9831634	0	0	0	0	1.0707594	1.0205232	0.77375305	0.7401346	6	5	23.565046	9.1858606	5.3417959	3.6539509	2.9748909	-17.504257	9.8169193	-12.714058	4.78E-05	7.42E-05	0	0	1.33E+08	2.90E+11	-3.3616962	-5.1534839	1.33E+08	2.90E+11	-25.956884	-10.024281	4.9049382	4.1390438	12.721946	9.4207306	3.5013456	14.10685	6.8420281	4.7901993	-0.78810817	-0.81727076	-0.42872486	-0.41602466	0.11587641	0.041961316	2.2377346	2.090493	-0.78201151	-1.3703688	-0.35701299	-0.30818439	-0.001345697	0.14831755	2.3554318	2.1930437	-0.4979749	-0.48356402	-0.22535171	-0.20568039	0.24783219	0.16514039	2.4945457	2.3768101	0.067569718	0.11476196	5.4339142	2.8410974	7.7051082	7.4527621	3.1154671	2.8699589	-0.12192598	0.96922112	0.090004876	0.96922112	-0.75354165	-1.462338	0	0	3.251416	4.470387	4.4343853	4.2481294	0.015961768	0	8.949954	14	8.5558596	14	2.3015025	1	0.33588868	0	10.083333	9.090909	4.296875	4.1326532	2.0408163	2.2145329	8.0459042	6.1692924	3.3511446	2.6813617	1.5631479	1.3794875	2.2469158	1.5038276	4	3	3	2	0	0	-0.426	0.80299997	0.37977999	-1.68738	0.80623198	3.8320785	-54266.457	-46155.191	-267887.47	-217576.3	-121.81	-52.745579	-9.3222303	-9.2454205	9.3222303	9.2454205	-0.38529	-0.1874	4.4394855	4.2549458	0	0.40250468	0.4524762	0.69389367	0.65973771	6	6	1	1	2	2	0	0	1.4154644	1.178712	-1.4154644	-1.178712	0.15358967	0.2137899	0.2757799	0.31032941	33.959152	24.997658	66.387589	40.524761	0	0	0	17.238026	30.972517	0	0	12.949531	0	0	18.747677	24.509808	0	24.509808	0	0	0	0	0	5.6825762	13.566921	23.30262	9.1548758	0.66513824	0.78697503	0.26658645	0.42843127	0.16188133	0.1356919	0.33486179	0.21302497	0.73341352	0.57156873	0.17298044	0.077333078	119.09441	131.78006	47.732876	71.741409	28.985197	22.721796	59.957714	35.671326	131.31926	95.709976	30.972517	12.949531	0.5	0.40000001	1	0.66666669	1.2454123	3.1997139	-49833.723	-42331.336	-263663.03	-213919.22	-113.46646	-46.415001	-9.4483995	-9.5819902	9.4483995	9.5819902	-0.25266001	-0.27965	995.21667	748.55542	382.15961	320.70947	658.81995	467.61383	949.4538	708.78748	437.95264	284.96066	498.93439	415.4754	58.329647	48.119312	179.05214	167.45139	179.05214	167.45139	3	3	0	0	2.4254053	2.2252886	1	1	0.25	0.81818181	0.61302	0.79409999	76.155678	43.897076	16.78553	5.2587838	0	0	0	0	9.1278973	27.047791	0	35.383869	0	0	17.214357	70.572739	0	0	80.421959	5.2434282	4.2894402	4.1511898	0	23.862217	92.941208	10.999887	0	0	14.371325	8.4290028	0	32.897186	59.066875	70.572739	0	5.2587838	33.326015	35.383869	2.3420992	2.0149269	1.5739645	1.5749452	0.60880941	0.68258744	73.580002	52.32	0.65002245	0.68403846	4.5849624	4.4594316	2.3217623	2.2482128	6.889935	6.6247077	179.05214	167.45139	218.64856	204.23987	158	148.125	189.96201	175.71942	5.6825762	16.070677	0	17.742489	113.40005	109.55946	0	12.949531	46.383339	33.813168	1.2251155	4.0601296	0.057723496	0.15315774	3.0113173	2.8882437	2.5846813	2.047636	1.9631449	1.1467565	1.0338713	0.61992443	0.516985	0.33780265	0.19090189	0.17412442	0.057490367	0.06564714	0.031972136	0.014935332	283.875	429.625	161.25	243.625	122.75	187.125	96.25	170.625	70.25	153.375	44.75	119.25	19.625	54.875	9.5	21.125	6.5383482	6.9462218	0.5	0.5	6.5192022	6.9641943	0.70710677	0.5	0.5	5.6789083	0.5	5.8736701	-2.1787674	-2.1979072	-2.1594098	-2.1844244	-2.1116867	-2.1637459	-8.363677	-6.5606351	-8.2491417	-6.5491452	-8.0630493	-6.4149785	1.2031541	1.1639451	253.5	158.875	379.75	169.75	294.75	120.625	126.25	58.25	52.75	28	18.875	14.625	6.125	5.625	2.5	1.25	0.45010182	0.18704075	0.1974026	0.090842493	0.912431	1.1345094	1.0025758	1.0050646	1.1460907	1.1391844	1.4731947	1.3472755	1.8733099	1.5076864	1.9684645	1.6306984	2.0627458	0.93731308	2.1545148	0.82503015	0.17249949	0.69701868	0.32487726	1.8703523	0.38027787	2.5844564	0.33808976	2.8060052	0.61877942	2.9317362	1.6623616	3.2543135	3.7460306	3.5785017	3.9390244	3.3773339	1.2572989	1.290599	311.38181	297.052	391.5	383.375	835.875	716	597.25	387.75	342.375	194.875	135.875	81.125	55.25	35	19	15.5	6.125	5.625	2.5	1.25	582.375	557.125	217.5	218	47.625	74.25	9.625	22.875	2.5	7	0.125	0.875	0	0	169.17999	151.16499	186	150	18	14	56	50
Pyridoxine	3-methoxybenzamide	No	OP	OCc1c(O)c(C)ncc1CO	O=C(N)c1cc(OC)ccc1	0.88575733	2.4372683	-54066.242	-46021.992	-270181.5	-214664.83	-118.81479	-53.3853	-9.3434296	-9.2864799	9.3434296	9.2864799	-0.18725	-0.23553	24.920723	22.785137	350.58551	336.28265	350.58551	336.28265	0	1	0	1	1	0	1	0	4	2	6	6	23	20	3	1	7	3	12	11	8	7	37.233288	31.909237	1.6188387	1.5954618	8	8	0	0	0	11	9	0	1	1	3	2	0	0	0	2.6170022	2.3716021	-2.3676884	-2.2609313	-0.61088532	-0.6138984	0.66312599	0.58952153	2.3723109	2.2287364	-2.2562613	-2.4584732	-0.59132522	-0.53748995	0.58089173	0.68307871	2.5084975	2.3453846	-2.105444	-1.9707453	-0.4126929	-0.42037818	0.82390565	0.77024698	2.6349783	2.5346987	13.345277	12.052863	2	2	0.16666667	0.18181819	6	6	23	20	0	1	12	11	3	2	2	2	0.16666667	0.18181819	17	13	0	0	9.1378279	8.2675848	6.7804184	6.203248	4.9915638	4.809401	5.4307213	5.5604777	5.7019072	5.236382	3.5836499	3.1765389	2.2457819	2.0713673	2.8020952	2.9663265	0	0	0	0	1.0707594	1.0222485	0.77375305	0.7401346	6	6	23.565046	6.3951464	5.3417959	3.5340168	2.9748909	-19.41781	9.8169193	-7.9871197	4.78E-05	9.01E-05	0	0	1.33E+08	4.57E+10	-3.3616962	-5.2762184	1.33E+08	4.57E+10	-25.956884	-12.224558	4.9049382	4.1874585	12.721946	10.522232	3.5013456	6.6607008	6.8420281	11.43069	-0.78810817	-0.81699502	-0.42872486	-0.43150508	0.11587641	0.04745524	2.2377346	2.0783234	-0.78201151	-1.3703276	-0.35701299	-0.34432814	-0.001345697	0.14298879	2.3554318	2.1860728	-0.4979749	-0.48338237	-0.22535171	-0.20834	0.24783219	0.16043587	2.4945457	2.3665345	0.067569718	0.014320168	5.4339142	2.9072011	7.7051082	7.5155182	3.1154671	2.940567	-0.12192598	0.92007327	0.090004876	0.92007327	-0.75354165	-1.4282674	0	0	3.251416	4.4551148	4.4343853	4.2460785	0.015961768	0	8.949954	14	8.5558596	14	2.3015025	1	0.33588868	0	10.083333	9.090909	4.296875	4.1326532	2.0408163	2.5	8.0459042	6.1692924	3.3511446	2.6813617	1.5631479	1.557312	2.2469158	1.5038276	4	3	3	2	0	0	-0.426	0.84200001	0.37977999	-1.68738	0.80623198	2.4007616	-54266.457	-46150.121	-267887.47	-213193.36	-121.81	-47.803028	-9.3222303	-9.1571102	9.3222303	9.1571102	-0.38529	-0.40705001	4.4394855	4.2512074	0	0.40250468	0.29971701	0.69389367	0.70388353	6	6	1	1	2	2	0	0	1.4154644	1.1404934	-1.4154644	-1.1404934	0.15358967	0.21883751	0.2757799	0.3207891	33.959152	27.206198	66.387589	38.316223	0	0	0	17.238026	30.972517	12.949531	0	0	0	0	18.747677	36.764713	0	12.254904	0	0	0	0	0	5.6825762	13.566921	23.30262	9.1548758	0.66513824	0.78697503	0.26658645	0.42843127	0.16188133	0.1356919	0.33486179	0.21302497	0.73341352	0.57156873	0.17298044	0.077333078	119.09441	131.78006	47.732876	71.741409	28.985197	22.721796	59.957714	35.671326	131.31926	95.709976	30.972517	12.949531	0.5	0.5	1	1	1.2454123	2.4602141	-49833.723	-42333.41	-263663.03	-209065.2	-113.46646	-52.27676	-9.4483995	-9.3828201	9.4483995	9.3828201	-0.25266001	-0.35644999	995.21667	902.12683	382.15961	269.89685	658.81995	633.85114	949.4538	900.50568	437.95264	277.06885	498.93439	623.40216	58.329647	1.6558236	179.05214	167.45139	179.05214	167.45139	3	3	0	0	2.4254053	2.442914	1	1	0.25	0.18181819	0.61302	0.79409999	76.155678	43.897076	16.78553	5.2587838	0	0	0	0	9.1278973	27.047791	0	35.383869	0	0	17.214357	70.572739	0	0	80.421959	5.2434282	4.2894402	4.1511898	0	23.862217	92.941208	10.999887	0	0	14.371325	8.4290028	0	32.897186	59.066875	70.572739	0	5.2587838	33.326015	35.383869	2.3420992	2.3334084	1.5739645	1.5964022	0.60880941	0.27923176	73.580002	52.32	0.65002245	0.68403846	4.5849624	4.4594316	2.3217623	2.4086046	6.889935	6.6027679	179.05214	167.45139	218.64856	204.23987	158	147.875	189.96201	170.41339	5.6825762	16.070677	0	17.742489	113.40005	109.55946	0	12.949531	46.383339	33.813168	1.2251155	5.0051484	0.057723496	0.19775978	3.0113173	2.941407	2.5846813	2.2728724	1.9631449	1.3862908	1.0338713	0.56084126	0.516985	0.23217136	0.19090189	0.092002586	0.057490367	0.033553623	0.031972136	0.005790888	283.875	439	161.25	256.125	122.75	193.125	96.25	163	70.25	131.375	44.75	98.25	19.625	57.875	9.5	33	6.5383482	6.5	0.5	6.5192022	6.5192022	0.5	0.70710677	0.5	0.5	0.5	0.5	0.70710677	-2.1787674	-2.1421161	-2.1594098	-2.1287825	-2.1116867	-2.1233294	-8.363677	-6.4073396	-8.2491417	-6.3706994	-8.0630493	-6.1575761	1.2031541	1.1720406	253.5	153.5	379.75	192.25	294.75	135.25	126.25	47.125	52.75	17.75	18.875	7.125	6.125	2.875	2.5	0.625	0.45010182	0.1223301	0.1974026	0.048312884	0.912431	0.6557731	1.0025758	0.57908589	1.1460907	0.65317345	1.4731947	0.77698535	1.8733099	0.94503182	1.9684645	0.96026289	2.0627458	0.76151299	2.1545148	0.48754361	0.17249949	0.68025154	0.32487726	1.3320113	0.38027787	2.0154154	0.33808976	2.9007404	0.61877942	4.3531113	1.6623616	5.1898084	3.7460306	5.6365938	3.9390244	5.6027002	1.2572989	1.2812666	311.38181	298.92297	391.5	383	835.875	743.25	597.25	430.375	342.375	202.875	135.875	67	55.25	23.625	19	7.875	6.125	2.875	2.5	0.625	582.375	589.75	217.5	238.125	47.625	67.625	9.625	19.875	2.5	5.875	0.125	0.75	0	0	169.17999	151.16499	186	156	18	13	56	50
Pyridoxine	4-methoxybenzamide	Yes	OP	OCc1c(O)c(C)ncc1CO	O=C(N)c1ccc(OC)cc1	0.88575733	2.7908022	-54066.242	-46022.719	-270181.5	-212638.92	-118.81479	-54.113819	-9.3434296	-9.3162498	9.3434296	9.3162498	-0.18725	-0.16508999	24.920723	22.785137	350.58551	335.47723	350.58551	335.47723	0	1	0	1	1	0	1	0	4	2	6	6	23	20	3	1	7	3	12	11	8	7	37.233288	31.909237	1.6188387	1.5954618	8	8	0	0	0	11	9	0	1	1	3	2	0	0	0	2.6170022	2.2813592	-2.3676884	-2.259567	-0.61088532	-0.60869431	0.66312599	0.61790943	2.3723109	2.2241788	-2.2562613	-2.4582722	-0.59132522	-0.52005011	0.58089173	0.67466301	2.5084975	2.3450496	-2.105444	-1.9693396	-0.4126929	-0.4403376	0.82390565	0.78541851	2.6349783	2.5315619	13.345277	12.052863	2	2	0.16666667	0.18181819	6	6	23	20	0	1	12	11	3	2	2	2	0.16666667	0.18181819	17	13	0	0	9.1378279	8.2675848	6.7804184	6.203248	4.9915638	4.809401	5.4307213	5.5604777	5.7019072	5.236382	3.5836499	3.1765389	2.2457819	2.0713673	2.8020952	2.9663265	0	0	0	0	1.0707594	1.0443177	0.77375305	0.7401346	6	7	23.565046	11.421377	5.3417959	3.6022806	2.9748909	-15.469931	9.8169193	-4.0764575	4.78E-05	3.76E-14	0	0	1.33E+08	3.32E+09	-3.3616962	-5.5599508	1.33E+08	3.32E+09	-25.956884	-11.852871	4.9049382	4.2032394	12.721946	10.610707	3.5013456	7.6923141	6.8420281	11.393473	-0.78810817	-0.81698471	-0.42872486	-0.42801765	0.11587641	0.055204235	2.2377346	2.0724409	-0.78201151	-1.3703341	-0.35701299	-0.3240791	-0.001345697	0.14551947	2.3554318	2.1824493	-0.4979749	-0.48338148	-0.22535171	-0.20907372	0.24783219	0.16667524	2.4945457	2.3612549	0.067569718	0.010801971	5.4339142	2.8965302	7.7051082	7.5536389	3.1154671	3.0559096	-0.12192598	0.91999841	0.090004876	0.91999841	-0.75354165	-1.4228939	0	0	3.251416	4.4672742	4.4343853	4.2477112	0.015961768	0	8.949954	14	8.5558596	14	2.3015025	1	0.33588868	0	10.083333	9.090909	4.296875	4.1326532	2.0408163	2.5	8.0459042	6.1692924	3.3511446	2.6813617	1.5631479	1.557312	2.2469158	1.5038276	4	3	3	2	0	0	-0.426	0.80500001	0.37977999	-1.68738	0.80623198	2.9642148	-54266.457	-46151.426	-267887.47	-211369.16	-121.81	-49.903641	-9.3222303	-9.2033005	9.3222303	9.2033005	-0.38529	-0.37575999	4.4394855	4.2512074	0	0.40250468	0.14604449	0.69389367	0.85708708	6	6	1	1	2	2	0	0	1.4154644	1.1375433	-1.4154644	-1.1375433	0.15358967	0.21933587	0.2757799	0.32162181	33.959152	27.206198	66.387589	38.316223	0	0	0	17.238026	30.972517	12.949531	0	0	0	0	18.747677	49.019615	0	0	0	0	0	0	0	5.6825762	13.566921	23.30262	9.1548758	0.66513824	0.78697503	0.26658645	0.42843127	0.16188133	0.1356919	0.33486179	0.21302497	0.73341352	0.57156873	0.17298044	0.077333078	119.09441	131.78006	47.732876	71.741409	28.985197	22.721796	59.957714	35.671326	131.31926	95.709976	30.972517	12.949531	0.5	0.42857143	1	0.75	1.2454123	2.9696717	-49833.723	-42333.941	-263663.03	-207259.55	-113.46646	-52.806019	-9.4483995	-9.3819904	9.4483995	9.3819904	-0.25266001	-0.28814	995.21667	1021.5976	382.15961	148.96545	658.81995	874.22925	949.4538	1020.0005	437.95264	240.87384	498.93439	779.1087	58.329647	1.6150984	179.05214	167.45139	179.05214	167.45139	3	4	0	0	2.4254053	2.5996466	1	1	0.25	0.81818181	0.61302	0.79409999	76.155678	43.897076	16.78553	5.2587838	0	0	0	0	9.1278973	27.047791	0	35.383869	0	0	17.214357	70.572739	0	0	80.421959	5.2434282	4.2894402	4.1511898	0	23.862217	92.941208	10.999887	0	0	14.371325	8.4290028	0	32.897186	59.066875	70.572739	0	5.2587838	33.326015	35.383869	2.3420992	2.6823459	1.5739645	1.248961	0.60880941	0.27878299	73.580002	52.32	0.65002245	0.68403846	4.5849624	4.4594316	2.3217623	2.5410447	6.889935	6.5738969	179.05214	167.45139	218.64856	204.23987	158	144.75	189.96201	171.24382	5.6825762	16.070677	0	17.742489	113.40005	109.55946	0	12.949531	46.383339	33.813168	1.2251155	5.7777185	0.057723496	0.19744363	3.0113173	2.9825158	2.5846813	2.3541722	1.9631449	1.4364007	1.0338713	0.55877298	0.516985	0.23032868	0.19090189	0.086978264	0.057490367	0.033950612	0.031972136	0.004726995	283.875	443.375	161.25	259.25	122.75	192.75	96.25	160.75	70.25	135.75	44.75	101.875	19.625	65.5	9.5	39.625	6.5383482	0.5	0.5	0.5	6.5192022	0.70710677	0.70710677	0.5	0.5	0.5	0.5	0.70710677	-2.1787674	-2.1104138	-2.1594098	-2.1099284	-2.1116867	-2.0933106	-8.363677	-6.4074283	-8.2491417	-6.3240848	-8.0630493	-6.3221684	1.2031541	1.1757103	253.5	168.875	379.75	204.875	294.75	141	126.25	45.5	52.75	17.125	18.875	7.875	6.125	2.5	2.5	0.5	0.45010182	0.11997406	0.1974026	0.052099533	0.912431	0.69625354	1.0025758	0.69731128	1.1460907	0.99574584	1.4731947	1.2582181	1.8733099	1.4440287	1.9684645	0.87712914	2.0627458	0.088403128	2.1545148	0.41167235	0.17249949	0.82210129	0.32487726	1.6333593	0.38027787	2.3517029	0.33808976	3.4187515	0.61877942	4.7999978	1.6623616	5.8536463	3.7460306	6.1035085	3.9390244	6.0469999	1.2572989	1.2733648	311.38181	298.0293	391.5	379.5	835.875	765.625	597.25	449.875	342.375	206.625	135.875	65.5	55.25	23.125	19	8.375	6.125	2.5	2.5	0.5	582.375	596.75	217.5	245	47.625	65.625	9.625	20	2.5	6	0.125	0.5	0	0	169.17999	151.16499	186	162	18	13	56	50
Pyridoxine	2-methylbenzamide	No	OP	OCc1c(O)c(C)ncc1CO	O=C(N)c1c(C)cccc1	0.88575733	3.3556333	-54066.242	-38641.793	-270181.5	-181376.33	-118.81479	-22.184971	-9.3434296	-9.5841103	9.3434296	9.5841103	-0.18725	-0.076520003	24.920723	21.983137	350.58551	316.92264	350.58551	316.92264	0	1	0	1	1	0	1	0	4	1	6	6	23	19	3	1	7	2	12	10	8	7	37.233288	28.181297	1.6188387	1.4832262	8	8	0	0	0	11	9	0	1	1	3	1	0	0	0	2.6170022	2.4522195	-2.3676884	-2.2949464	-0.61088532	-0.52643955	0.66312599	0.58827847	2.3723109	2.2725887	-2.2562613	-2.4642794	-0.59132522	-0.42567736	0.58089173	0.6819995	2.5084975	2.3768928	-2.105444	-2.0001154	-0.4126929	-0.3971394	0.82390565	0.72206765	2.6349783	2.5794847	13.345277	10.136863	2	1	0.16666667	0.1	6	6	23	19	0	1	12	10	3	2	2	1	0.16666667	0.1	17	12	0	0	9.1378279	7.5604777	6.7804184	5.7949996	4.9915638	4.809401	5.4307213	5.5604777	5.7019072	4.7152143	3.5836499	3.0701497	2.2457819	2.5773504	2.8020952	3.5605135	0	0	0	0	1.0707594	0.98571372	0.77375305	0.6982491	6	5	23.565046	9.7442207	5.3417959	2.2760367	2.9748909	-11.468521	9.8169193	-3.2829742	4.78E-05	0.000135167	0	0	1.33E+08	2.68E+11	-3.3616962	-2.0331864	1.33E+08	2.68E+11	-25.956884	-11.72131	4.9049382	4.0835924	12.721946	6.7316403	3.5013456	6.6674309	6.8420281	8.1855469	-0.78810817	-0.81704086	-0.42872486	-0.34146017	0.11587641	0.060865533	2.2377346	2.103482	-0.78201151	-1.3703308	-0.35701299	-0.22331063	-0.001345697	0.1405925	2.3554318	2.1954825	-0.4979749	-0.4791854	-0.22535171	-0.18358403	0.24783219	0.16048983	2.4945457	2.3959639	0.067569718	0.041193821	5.4339142	1.9822016	7.7051082	6.4323268	3.1154671	1.8845091	-0.12192598	1.4805064	0.090004876	1.4805064	-0.75354165	-1.6933185	0	0	3.251416	4.2678919	4.4343853	4.040843	0.015961768	0	8.949954	14	8.5558596	14	2.3015025	1	0.33588868	0	10.083333	8.1000004	4.296875	3.4082839	2.0408163	1.9911112	8.0459042	5.2554688	3.3511446	2.0894046	1.5631479	1.1643749	2.2469158	1.09808	4	2	3	2	0	0	-0.426	1.145	0.37977999	-2.11092	0.80623198	3.5351949	-54266.457	-38732.316	-267887.47	-180127.56	-121.81	-20.58934	-9.3222303	-9.59478	9.3222303	9.59478	-0.38529	-0.18227001	4.4394855	4.0626645	0	0.40250468	0.35455284	0.69389367	0.68002295	6	6	1	1	2	1	0	0	1.4154644	0.94060105	-1.4154644	-0.94060105	0.15358967	0.26552799	0.2757799	0.38895503	33.959152	15.004698	66.387589	17.061544	0	0	0	17.238026	30.972517	12.949531	0	0	0	0	18.747677	33.211121	0	36.764713	0	0	0	0	0	5.6825762	13.566921	23.30262	6.6511192	0.66513824	0.78243309	0.26658645	0.59163827	0.16188133	0.13262282	0.33486179	0.21756692	0.73341352	0.40836176	0.17298044	0.084944107	119.09441	119.2801	47.732876	90.193871	28.985197	20.21804	59.957714	33.167572	131.31926	62.253799	30.972517	12.949531	0.5	0.40000001	1	0.66666669	1.2454123	3.375421	-49833.723	-35571.645	-263663.03	-176212.33	-113.46646	-22.473249	-9.4483995	-9.6924801	9.4483995	9.6924801	-0.25266001	-0.080159999	995.21667	640.38373	382.15961	223.19135	658.81995	428.07513	949.4538	629.50098	437.95264	270.05072	498.93439	357.47525	58.329647	12.857742	179.05214	152.44768	179.05214	152.44768	3	3	0	0	2.4254053	2.1766391	1	1	0.25	0.1	0.61302	1.09392	76.155678	32.897186	16.78553	5.2587838	0	0	0	0	9.1278973	30.233366	0	0	0	0	17.214357	70.572739	0	0	80.421959	33.326015	4.2894402	3.9696901	0	23.862217	92.941208	0	0	0	14.371325	6.37115	0	32.897186	59.066875	70.572739	0	5.2587838	33.326015	33.326015	2.3420992	1.934359	1.5739645	1.6966461	0.60880941	0.39260253	73.580002	43.09	0.65002245	0.72192812	4.5849624	4.321928	2.3217623	2.1508632	6.889935	6.3392239	179.05214	152.44768	218.64856	193.57848	158	137.125	189.96201	161.5265	5.6825762	13.566921	0	17.742489	113.40005	97.059509	0	12.949531	46.383339	31.30941	1.2251155	5.5076456	0.057723496	0.24896024	3.0113173	2.9334712	2.5846813	2.1369221	1.9631449	1.086759	1.0338713	0.48707041	0.516985	0.22500554	0.19090189	0.093774132	0.057490367	0.036886763	0.031972136	0.007750335	283.875	443.75	161.25	248.5	122.75	188.625	96.25	166.875	70.25	143.125	44.75	116.875	19.625	61.25	9.5	27.125	6.5383482	0.5	0.5	0.5	6.5192022	0.70710677	0.70710677	0.70710677	0.5	0.5	0.5	0.5	-2.1787674	-2.1767681	-2.1594098	-2.1647606	-2.1116867	-2.1616585	-8.363677	-6.4895892	-8.2491417	-6.4377151	-8.0630493	-6.4141817	1.2031541	1.1453627	253.5	130.75	379.75	146.5	294.75	86.625	126.25	33.875	52.75	14.375	18.875	6.375	6.125	2.75	2.5	0.5	0.45010182	0.11398277	0.1974026	0.046441946	0.912431	1.0956171	1.0025758	0.9639799	1.1460907	1.0772038	1.4731947	1.3586004	1.8733099	1.5964013	1.9684645	1.5651569	2.0627458	0.63523316	2.1545148	0.51671469	0.17249949	0.77928686	0.32487726	2.1253989	0.38027787	3.1520483	0.33808976	3.8580523	0.61877942	4.4489665	1.6623616	5.0633683	3.7460306	5.224546	3.9390244	5.0328765	1.2572989	1.2822367	311.38181	279.39459	391.5	358.25	835.875	679.625	597.25	359.25	342.375	157.5	135.875	56	55.25	21.5	19	7.75	6.125	2.75	2.5	0.5	582.375	548.875	217.5	212.75	47.625	70.875	9.625	22.125	2.5	7.125	0.125	1.375	0	0	169.17999	135.166	186	114	18	12	56	46
Pyridoxine	3-methylbenzamide	No	OP	OCc1c(O)c(C)ncc1CO	O=C(N)c1cc(C)ccc1	0.88575733	3.3975573	-54066.242	-38642.844	-270181.5	-178162.97	-118.81479	-23.237789	-9.3434296	-9.6496096	9.3434296	9.6496096	-0.18725	-0.17439	24.920723	21.983137	350.58551	320.50458	350.58551	320.50458	0	1	0	1	1	0	1	0	4	1	6	6	23	19	3	1	7	2	12	10	8	7	37.233288	28.181297	1.6188387	1.4832262	8	8	0	0	0	11	9	0	1	1	3	1	0	0	0	2.6170022	2.3725212	-2.3676884	-2.2890062	-0.61088532	-0.57894164	0.66312599	0.6277042	2.3723109	2.2538128	-2.2562613	-2.459646	-0.59132522	-0.47437739	0.58089173	0.69100052	2.5084975	2.3759024	-2.105444	-1.992982	-0.4126929	-0.43203786	0.82390565	0.77357233	2.6349783	2.564034	13.345277	10.136863	2	1	0.16666667	0.1	6	6	23	19	0	1	12	10	3	2	2	1	0.16666667	0.1	17	12	0	0	9.1378279	7.5604777	6.7804184	5.7949996	4.9915638	4.809401	5.4307213	5.5604777	5.7019072	4.6983771	3.5836499	3.0641665	2.2457819	2.5713673	2.8020952	3.5436769	0	0	0	0	1.0707594	0.96289223	0.77375305	0.6982491	6	5	23.565046	1.9848717	5.3417959	2.1835983	2.9748909	-15.04337	9.8169193	-9.5909004	4.78E-05	6.37E-15	0	0	1.33E+08	6.33E+11	-3.3616962	-3.3202224	1.33E+08	6.33E+11	-25.956884	-12.476346	4.9049382	3.9855051	12.721946	5.2123423	3.5013456	5.4066691	6.8420281	5.4524698	-0.78810817	-0.81707257	-0.42872486	-0.36714935	0.11587641	0.069303557	2.2377346	2.090143	-0.78201151	-1.3703432	-0.35701299	-0.24521233	-0.001345697	0.1510638	2.3554318	2.1883729	-0.4979749	-0.47907156	-0.22535171	-0.20004645	0.24783219	0.17579947	2.4945457	2.3837216	0.067569718	0.015019448	5.4339142	1.9816669	7.7051082	6.4235063	3.1154671	1.8736858	-0.12192598	1.4830941	0.090004876	1.4830941	-0.75354165	-1.6928421	0	0	3.251416	4.2678924	4.4343853	4.040843	0.015961768	0	8.949954	14	8.5558596	14	2.3015025	1	0.33588868	0	10.083333	8.1000004	4.296875	3.4082839	2.0408163	2.2857144	8.0459042	5.2554688	3.3511446	2.0894046	1.5631479	1.336655	2.2469158	1.09808	4	2	3	2	0	0	-0.426	1.184	0.37977999	-2.11092	0.80623198	3.4425669	-54266.457	-38729.516	-267887.47	-177262.45	-121.81	-17.79425	-9.3222303	-9.6228704	9.3222303	9.6228704	-0.38529	-0.39816001	4.4394855	4.0589261	0	0.40250468	0.26342458	0.69389367	0.74091768	6	6	1	1	2	1	0	0	1.4154644	0.93862975	-1.4154644	-0.93862975	0.15358967	0.26582408	0.2757799	0.38977951	33.959152	15.004698	66.387589	17.061544	0	0	0	17.238026	30.972517	12.949531	0	0	0	0	18.747677	45.466026	0	24.509808	0	0	0	0	0	5.6825762	13.566921	23.30262	6.6511192	0.66513824	0.78243309	0.26658645	0.59163827	0.16188133	0.13262282	0.33486179	0.21756692	0.73341352	0.40836176	0.17298044	0.084944107	119.09441	119.2801	47.732876	90.193871	28.985197	20.21804	59.957714	33.167572	131.31926	62.253799	30.972517	12.949531	0.5	0.40000001	1	0.66666669	1.2454123	3.3851993	-49833.723	-35572.828	-263663.03	-173424.64	-113.46646	-23.6556	-9.4483995	-9.6903696	9.4483995	9.6903696	-0.25266001	-0.31608999	995.21667	729.42969	382.15961	191.73344	658.81995	539.27649	949.4538	727.84949	437.95264	213.15866	498.93439	514.69073	58.329647	1.5803201	179.05214	152.44768	179.05214	152.44768	3	3	0	0	2.4254053	2.3230469	1	1	0.25	0.1	0.61302	1.09392	76.155678	32.897186	16.78553	5.2587838	0	0	0	0	9.1278973	30.233366	0	0	0	0	17.214357	70.572739	0	0	80.421959	33.326015	4.2894402	3.9696901	0	23.862217	92.941208	0	0	0	14.371325	6.37115	0	32.897186	59.066875	70.572739	0	5.2587838	33.326015	33.326015	2.3420992	2.343612	1.5739645	1.432463	0.60880941	0.28721869	73.580002	43.09	0.65002245	0.72192812	4.5849624	4.321928	2.3217623	2.2245147	6.889935	6.3255587	179.05214	152.44768	218.64856	193.57848	158	140.375	189.96201	162.81767	5.6825762	13.566921	0	17.742489	113.40005	97.059509	0	12.949531	46.383339	31.30941	1.2251155	5.8931985	0.057723496	0.22512236	3.0113173	2.9285431	2.5846813	2.0772357	1.9631449	1.1664014	1.0338713	0.48307699	0.516985	0.22631633	0.19090189	0.091122448	0.057490367	0.037723511	0.031972136	0.002318737	283.875	439.625	161.25	255.25	122.75	194	96.25	170.875	70.25	147	44.75	104	19.625	58.375	9.5	31.875	6.5383482	6.5	0.5	0.5	6.5192022	6.5192022	0.70710677	0.5	0.5	0.5	0.5	1	-2.1787674	-2.0950401	-2.1594098	-2.0781298	-2.1116867	-2.0758641	-8.363677	-6.4584117	-8.2491417	-6.4049492	-8.0630493	-5.9722304	1.2031541	1.1572834	253.5	135.125	379.75	145.375	294.75	101.75	126.25	38.5	52.75	16.25	18.875	7.25	6.125	3	2.5	0.25	0.45010182	0.11340206	0.1974026	0.045354791	0.912431	1.1332322	1.0025758	1.0308877	1.1460907	1.256081	1.4731947	1.5414611	1.8733099	1.802081	1.9684645	1.5866282	2.0627458	0.74815756	2.1545148	0.46073383	0.17249949	0.91160041	0.32487726	2.3083344	0.38027787	3.3034763	0.33808976	4.1188235	0.61877942	4.6437812	1.6623616	5.2100401	3.7460306	5.532908	3.9390244	5.4720721	1.2572989	1.2791324	311.38181	286.81549	391.5	366.875	835.875	691.75	597.25	368.375	342.375	167.5	135.875	57.375	55.25	22	19	7.75	6.125	3	2.5	0.25	582.375	556.625	217.5	223	47.625	65.75	9.625	18.875	2.5	5.75	0.125	0.5	0	0	169.17999	135.166	186	117	18	11	56	46
Pyridoxine	4-methylbenzamide	No	OP	OCc1c(O)c(C)ncc1CO	O=C(N)c1ccc(C)cc1	0.88575733	3.805017	-54066.242	-38643.016	-270181.5	-177404.09	-118.81479	-23.245331	-9.3434296	-9.65347	9.3434296	9.65347	-0.18725	-0.21768001	24.920723	21.983137	350.58551	321.11249	350.58551	321.11249	0	1	0	1	1	0	1	0	4	1	6	6	23	19	3	1	7	2	12	10	8	7	37.233288	28.181297	1.6188387	1.4832262	8	8	0	0	0	11	9	0	1	1	3	1	0	0	0	2.6170022	2.3101141	-2.3676884	-2.2873402	-0.61088532	-0.64700824	0.66312599	0.69764048	2.3723109	2.2483799	-2.2562613	-2.4589057	-0.59132522	-0.53807992	0.58089173	0.69487619	2.5084975	2.3756328	-2.105444	-1.9910978	-0.4126929	-0.47558349	0.82390565	0.85431087	2.6349783	2.5595021	13.345277	10.136863	2	1	0.16666667	0.1	6	6	23	19	0	1	12	10	3	2	2	1	0.16666667	0.1	17	12	0	0	9.1378279	7.5604777	6.7804184	5.7949996	4.9915638	4.809401	5.4307213	5.5604777	5.7019072	4.6983771	3.5836499	3.0641665	2.2457819	2.5713673	2.8020952	3.5436769	0	0	0	0	1.0707594	0.96289223	0.77375305	0.6982491	6	6	23.565046	1.7620943	5.3417959	2.2089384	2.9748909	-15.279956	9.8169193	-9.8216419	4.78E-05	4.26E-14	0	0	1.33E+08	3.92E+09	-3.3616962	-1.7270333	1.33E+08	3.92E+09	-25.956884	-12.511865	4.9049382	3.9617312	12.721946	5.1879759	3.5013456	5.4130669	6.8420281	5.4583135	-0.78810817	-0.8170014	-0.42872486	-0.38691753	0.11587641	0.080421023	2.2377346	2.0835216	-0.78201151	-1.3703294	-0.35701299	-0.26386139	-0.001345697	0.16445385	2.3554318	2.1845284	-0.4979749	-0.47882202	-0.22535171	-0.21605732	0.24783219	0.19305076	2.4945457	2.3775785	0.067569718	0.013499177	5.4339142	1.9816463	7.7051082	6.4246197	3.1154671	1.8747274	-0.12192598	1.4827996	0.090004876	1.4827996	-0.75354165	-1.6924021	0	0	3.251416	4.2678924	4.4343853	4.040843	0.015961768	0	8.949954	14	8.5558596	14	2.3015025	1	0.33588868	0	10.083333	8.1000004	4.296875	3.4082839	2.0408163	2.2857144	8.0459042	5.2554688	3.3511446	2.0894046	1.5631479	1.336655	2.2469158	1.09808	4	2	3	2	0	0	-0.426	1.147	0.37977999	-2.11092	0.80623198	3.4966872	-54266.457	-38729.77	-267887.47	-176482.55	-121.81	-18.04668	-9.3222303	-9.6500702	9.3222303	9.6500702	-0.38529	-0.46908	4.4394855	4.0589261	0	0.40250468	0.17617375	0.69389367	0.82792163	6	6	1	1	2	1	0	0	1.4154644	0.93841612	-1.4154644	-0.93841612	0.15358967	0.26587591	0.2757799	0.38986835	33.959152	15.004698	66.387589	17.061544	0	0	0	17.238026	30.972517	12.949531	0	0	0	0	18.747677	43.257484	0	26.718348	0	0	0	0	0	5.6825762	13.566921	23.30262	6.6511192	0.66513824	0.78243309	0.26658645	0.59163827	0.16188133	0.13262282	0.33486179	0.21756692	0.73341352	0.40836176	0.17298044	0.084944107	119.09441	119.2801	47.732876	90.193871	28.985197	20.21804	59.957714	33.167572	131.31926	62.253799	30.972517	12.949531	0.5	0.5	1	1	1.2454123	3.7616386	-49833.723	-35572.949	-263663.03	-172734.45	-113.46646	-23.77895	-9.4483995	-9.6449203	9.4483995	9.6449203	-0.25266001	-0.34959999	995.21667	773.29382	382.15961	135.95567	658.81995	638.9184	949.4538	771.71356	437.95264	253.41277	498.93439	518.30072	58.329647	1.5803201	179.05214	152.44768	179.05214	152.44768	3	3	0	0	2.4254053	2.3918753	1	1	0.25	0.1	0.61302	1.09392	76.155678	32.897186	16.78553	5.2587838	0	0	0	0	9.1278973	30.233366	0	0	0	0	17.214357	70.572739	0	0	80.421959	33.326015	4.2894402	3.9696901	0	23.862217	92.941208	0	0	0	14.371325	6.37115	0	32.897186	59.066875	70.572739	0	5.2587838	33.326015	33.326015	2.3420992	2.4720409	1.5739645	1.3010706	0.60880941	0.28721645	73.580002	43.09	0.65002245	0.72192812	4.5849624	4.321928	2.3217623	2.3442218	6.889935	6.3056221	179.05214	152.44768	218.64856	193.57848	158	140.375	189.96201	162.1768	5.6825762	13.566921	0	17.742489	113.40005	97.059509	0	12.949531	46.383339	31.30941	1.2251155	6.2479401	0.057723496	0.23329835	3.0113173	2.9396281	2.5846813	2.1289504	1.9631449	1.164983	1.0338713	0.48218927	0.516985	0.22758242	0.19090189	0.094376348	0.057490367	0.038869463	0.031972136	0.003747573	283.875	446.5	161.25	259.75	122.75	195.75	96.25	173.25	70.25	152.875	44.75	114.625	19.625	67.75	9.5	36	6.5383482	2.0615528	0.5	0.5	6.5192022	1.5811388	0.70710677	0.5	0.5	0.5	0.5	0.70710677	-2.1787674	-2.0697124	-2.1594098	-2.0691376	-2.1116867	-2.0578001	-8.363677	-6.3207417	-8.2491417	-6.2385993	-8.0630493	-5.9944386	1.2031541	1.162964	253.5	143.25	379.75	150.625	294.75	99.875	126.25	36.75	52.75	16.125	18.875	8	6.125	3.25	2.5	0.25	0.45010182	0.11302682	0.1974026	0.05050505	0.912431	1.1418591	1.0025758	1.1099908	1.1460907	1.4421363	1.4731947	1.7202605	1.8733099	1.9524918	1.9684645	1.4032946	2.0627458	0.52573556	2.1545148	0.54823792	0.17249949	0.93121225	0.32487726	2.3865438	0.38027787	3.502857	0.33808976	4.3332839	0.61877942	4.8114443	1.6623616	5.4735327	3.7460306	5.5899043	3.9390244	5.3257923	1.2572989	1.26926	311.38181	286.58432	391.5	363.75	835.875	701.375	597.25	377.625	342.375	166.125	135.875	56.375	55.25	22.125	19	8.75	6.125	3.25	2.5	0.25	582.375	558.125	217.5	227	47.625	66.25	9.625	19.625	2.5	6	0.125	0.75	0	0	169.17999	135.166	186	120	18	11	56	46
"3,3'-thiodipropionic acid"	2-nitrobenzoic acid	No	OP	S(CCC(=O)O)CCC(=O)O	O=[N+]([O-])c1c(C(=O)O)cccc1	2.4073458	6.3540125	-54976.996	-56506.293	-238914.28	-253935.31	-202.2048	-56.293678	-9.0167398	-10.89665	9.0167398	10.89665	0.22254001	-1.31308	23.33593	19.961966	365.41269	315.18402	365.41269	315.18402	0	1	0	1	2	0	3	0	4	2	0	6	21	17	4	2	8	4	11	12	5	7	35.509609	30.225744	1.6909338	1.7779849	6	7	0	0	0	10	5	0	0	1	4	4	0	1	0	2.9224656	2.5854459	-2.4787278	-2.1301708	-0.51662642	-0.58933073	0.4485645	0.65857124	2.5097871	2.2703171	-2.4773335	-2.1223109	-0.47954595	-0.50704771	0.39451656	0.7210108	2.5516443	2.3255181	-2.2017922	-1.8805166	-0.30412439	-0.43030608	0.58353126	0.7895571	2.8067472	2.5042048	15.12807	7.6800351	6	2	0.60000002	0.16666667	0	6	20	17	2	2	10	12	6	1	6	2	0.60000002	0.16666667	18	9	0	0	8.6902342	9.1378279	6.7640958	5.9285731	3.8284271	3.809401	3.9831276	4.5604777	5.1258979	5.6258979	4.2946196	3.0938363	1.7071068	2.0773504	1.8164966	2.9831634	0	0	0	0	1.1562563	1.2310865	0.88110071	0.89415747	8	5	-43.740486	20.702192	6.7277756	7.2294078	-64.375427	-14.847375	-63.985783	-1.4736782	0.000232549	0.000189208	0	0	4.43E+08	1.69E+12	-2.001792	-4.4527168	4.43E+08	1.69E+12	-21.606573	-14.593345	1.7515563	3.2006845	13.116953	18.743385	11.76573	11.745589	0.38964272	13.373696	-0.74953979	-0.72897232	-0.47000799	-0.46389544	0.090191253	0.12072768	2.0966742	2.0788631	-0.87473977	-0.85474324	-0.39955536	-0.31031492	0.083001055	0.18724751	2.142365	2.1476982	-0.49396566	-0.49113667	-0.2347647	-0.21994182	0.22059856	0.23353656	2.3676488	2.3203974	0.10061351	0.030673778	5.781702	5.0317793	9.1913824	5.4978933	3.5506637	2.5286608	-0.43859327	1.2734691	-0.24895953	1.5423065	-0.6857931	-2.0915129	0	0	1.9090322	5.4038501	4.184422	4.1094437	-1.9831018	-0.99922603	4.6206975	3.8890491	14	14	1.0896726	1.0063382	5.7037544	4.2709265	11	10.083333	6.6942148	4.296875	10	2.4930749	10.68309	6.7430162	6.4808183	2.7548637	9.654047	1.5457405	6.2941055	1.5480075	4	5	2	1	0	0	0.029999999	1.516	-0.33794001	-2.14451	3.4194822	5.8332024	-56001.145	-56673.402	-239364.28	-252318.98	-198.6937	-48.662449	-9.9994898	-10.63893	9.9994898	10.63893	0.71140999	-1.2446899	4.2189078	3.9593544	1	0.16724233	0.50363976	0.93004197	0.56691289	0	6	0	1	6	2	0	0	1.3525467	1.2613411	-1.3525467	-1.2613411	0.19250548	0.23611037	0.24490669	0.25950474	72.880463	12.254904	0	21.089579	0	2.2085397	0	0	20.648346	10.324173	29.416998	21.408051	0	0	0	12.254904	0	24.509808	0	19.760618	0	0	0	27.133842	47.497971	15.535081	7.7675405	0.49974865	0.4539279	0.33677369	0.57766032	0.23017582	0.34689355	0.50025135	0.54607213	0.66322631	0.42233968	0.27007553	0.19917855	92.641083	72.317734	62.429539	92.03022	42.668922	55.265511	92.734268	86.997734	122.94581	67.285248	50.065342	31.732224	0.5	0.40000001	1	0.66666669	3.3069882	6.0714993	-51366.672	-51663.715	-232533.91	-246172.5	-190.58031	-68.8899	-9.3924198	-10.9046	9.3924198	10.9046	-0.24436	-1.28169	1554.7273	852.42932	247.95515	414.6886	1378.8894	466.78662	1482.61	823.38336	914.07343	384.44003	232.73378	436.20477	407.92004	31.784515	185.37535	159.31546	185.37535	159.31546	4	3	0	1	2.9536805	2.2584734	0	1	0.090909094	0	0.66900003	1.293	0	0	15.490929	14.83108	47.724434	0	85.237579	76.320236	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	32.21954	2.7567475	4.1831598	4.0055699	47.724434	30.947832	0	0	50.770454	76.320236	0	3.185575	0	2.7567475	37.736813	70.572739	49.958057	7.7454643	32.21954	0	2.7309811	1.9347379	1.0607556	1.6330873	0.86625725	0.33884865	74.599998	83.120003	0.64681429	0.65002245	4.321928	4.5849624	2.9078338	2.2819316	6.526093	6.8899331	185.37535	159.31546	202.2561	186.90221	154.125	135.75	193.18199	162.56578	0	0	0	0	86.946716	76.170105	29.416998	48.639549	54.267685	27.133842	2.4366622	4.733634	0.055872351	0.14361867	3.0084426	2.9683447	2.6627109	2.4274874	1.828123	1.6398383	0.94966197	0.84196991	0.4788653	0.32915705	0.18994801	0.073528334	0.031217277	0.003252617	0	0	341.375	418.5	185.875	226.25	136.25	163.375	107.125	132.375	81.875	111.625	60.5	85.75	30	47.625	7.625	24.125	0.5	7.0887237	1.8708287	6.8738637	2.2912879	0.70710677	1.5	0.5	2.0615528	0.70710677	0.70710677	0.5	-1.9500402	-2.2728889	-1.9458994	-2.2499936	-1.9450972	-2.2314031	-5.6666646	-5.4909844	-5.6168437	-5.2129159	-5.5434451	-4.9392242	1.2331665	1.1661441	316.75	191.625	432	283	306.375	231.875	127.375	91.5	52.75	28.25	18.25	7	3	0.25	0	0	0.40000001	0.17750573	0.17036173	0.052880075	0.77455592	1.4815019	0.77486062	1.5059248	0.9028483	1.6592076	1.068365	2.1005094	1.2720863	2.3891401	1.4334673	2.4459577	1.0844188	1.637305	2.668174	0.90588033	0.50217342	0.45692596	0.70983303	1.4336166	1.0085692	2.0111544	1.4739681	2.5311062	1.6358693	3.0805688	2.195617	4.1225567	2.7215586	4.9418616	0	0	1.2455982	1.2744392	329.05875	291.3046	409.875	371.25	901.375	769.375	615	482.625	337.25	260	135.75	95.375	54.5	29	18.25	7	3	0.25	0	0	584.625	577.75	183	199.625	30.875	28.125	8.375	3.875	1.75	0.75	0	0	0	0	178.20799	167.12	204	188	8	16	42	56
"3,3'-thiodipropionic acid"	3-nitrobenzoic acid	No	OP	S(CCC(=O)O)CCC(=O)O	O=[N+]([O-])c1cc(C(=O)O)ccc1	2.4073458	3.3179007	-54976.996	-56512.535	-238914.28	-246337.03	-202.2048	-62.5326	-9.0167398	-10.97054	9.0167398	10.97054	0.22254001	-1.46244	23.33593	19.961966	365.41269	319.88965	365.41269	319.88965	0	1	0	1	2	0	3	0	4	2	0	6	21	17	4	2	8	4	11	12	5	7	35.509609	30.225744	1.6909338	1.7779849	6	7	0	0	0	10	5	0	0	1	4	4	0	1	0	2.9224656	2.4419808	-2.4787278	-2.1325345	-0.51662642	-0.60297489	0.4485645	0.66774911	2.5097871	2.246711	-2.4773335	-2.1157587	-0.47954595	-0.52026588	0.39451656	0.73094034	2.5516443	2.3240469	-2.2017922	-1.8773893	-0.30412439	-0.44095275	0.58353126	0.80073094	2.8067472	2.4975996	15.12807	7.6800351	6	2	0.60000002	0.16666667	0	6	20	17	2	2	10	12	6	1	6	2	0.60000002	0.16666667	18	9	0	0	8.6902342	9.1378279	6.7640958	5.9285731	3.8284271	3.809401	3.9831276	4.5604777	5.1258979	5.6090608	4.2946196	3.0878534	1.7071068	2.0713673	1.8164966	2.9663265	0	0	0	0	1.1562563	1.2276951	0.88110071	0.89415747	8	6	-43.740486	30.820707	6.7277756	7.124001	-64.375427	2.9053838	-63.985783	12.996028	0.000232549	-1.11E-14	0	0	4.43E+08	5.45E+11	-2.001792	-3.4078498	4.43E+08	5.45E+11	-21.606573	-12.262068	1.7515563	3.0656977	13.116953	13.737476	11.76573	7.6349802	0.38964272	10.090644	-0.74953979	-0.71262687	-0.47000799	-0.46935239	0.090191253	0.14153688	2.0966742	2.0649443	-0.87473977	-0.85437024	-0.39955536	-0.35036027	0.083001055	0.19577299	2.142365	2.1428103	-0.49396566	-0.49121353	-0.2347647	-0.22698547	0.22059856	0.23925696	2.3676488	2.3130014	0.10061351	0	5.781702	5.1219287	9.1913824	5.8744531	3.5506637	2.9842839	-0.43859327	1.1375784	-0.24895953	1.4041466	-0.6857931	-2.000941	0	0	1.9090322	5.3978744	4.184422	4.1086416	-1.9831018	-0.99786597	4.6206975	4.3301258	14	14	1.0896726	1.0153724	5.7037544	3.6662633	11	10.083333	6.6942148	4.296875	10	2.7777777	10.68309	6.7430162	6.4808183	2.7548637	9.654047	1.7222602	6.2941055	1.5480075	4	5	2	1	0	0	0.029999999	1.5549999	-0.33794001	-2.14451	3.4194822	4.4463406	-56001.145	-56674.18	-239364.28	-244828.23	-198.6937	-49.441441	-9.9994898	-10.68432	9.9994898	10.68432	0.71140999	-1.50894	4.2189078	3.955616	1	0.16724233	0.24543263	0.93004197	0.75456738	0	6	0	1	6	2	0	0	1.3525467	1.2066463	-1.3525467	-1.2066463	0.19250548	0.2415372	0.24490669	0.27140298	72.880463	24.509808	0	23.298119	0	0	0	0	20.648346	10.324173	29.416998	21.408051	0	0	0	12.254904	0	12.254904	0	19.760618	0	0	0	27.133842	47.497971	15.535081	7.7675405	0.49974865	0.4539279	0.33677369	0.50073808	0.23017582	0.34689355	0.50025135	0.54607213	0.66322631	0.49926195	0.27007553	0.19917855	92.641083	72.317734	62.429539	79.775314	42.668922	55.265511	92.734268	86.997734	122.94581	79.540146	50.065342	31.732224	0.5	0.5	1	1	3.3069882	3.3706806	-51366.672	-51668.234	-232533.91	-239102.72	-190.58031	-73.060822	-9.3924198	-10.94373	9.3924198	10.94373	-0.24436	-1.4852	1554.7273	1093.5754	247.95515	268.39908	1378.8894	825.17633	1482.61	1093.5754	914.07343	271.76022	232.73378	821.81525	407.92004	0	185.37535	159.31546	185.37535	159.31546	4	3	0	1	2.9536805	2.5580566	0	1	0.090909094	0.75	0.66900003	1.293	0	0	15.490929	14.83108	47.724434	0	85.237579	76.320236	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	32.21954	2.7567475	4.1831598	4.0055699	47.724434	30.947832	0	0	50.770454	76.320236	0	3.185575	0	2.7567475	37.736813	70.572739	49.958057	7.7454643	32.21954	0	2.7309811	2.1152375	1.0607556	1.5793339	0.86625725	0	74.599998	83.120003	0.64681429	0.65002245	4.321928	4.5849624	2.9078338	2.4735358	6.526093	6.8644905	185.37535	159.31546	202.2561	186.90221	154.125	136.125	193.18199	163.06297	0	0	0	0	86.946716	76.170105	29.416998	48.639549	54.267685	27.133842	2.4366622	3.2753377	0.055872351	0.15226351	3.0084426	3.0238528	2.6627109	2.639766	1.828123	1.9439275	0.94966197	0.7341072	0.4788653	0.31604984	0.18994801	0.10906146	0.031217277	0.020932784	0	0	341.375	460.25	185.875	262.625	136.25	185	107.125	146.25	81.875	118.5	60.5	93.625	30	66.875	7.625	44.75	0.5	0.5	1.8708287	0.70710677	2.2912879	0.5	1.5	0.5	2.0615528	1	0.70710677	0.5	-1.9500402	-2.3460646	-1.9458994	-2.3408315	-1.9450972	-2.3273988	-5.6666646	-5.8162389	-5.6168437	-5.7057824	-5.5434451	-5.6180167	1.2331665	1.1805353	316.75	219	432	314.375	306.375	246.375	127.375	82.875	52.75	28.75	18.25	10	3	1.875	0	0	0.40000001	0.15945946	0.17036173	0.068376072	0.77455592	0.70992792	0.77486062	0.65453178	0.9028483	0.68254882	1.068365	0.78135705	1.2720863	0.88077247	1.4334673	0.78107303	1.0844188	0.51429343	2.668174	0.61047041	0.50217342	0.27809304	0.70983303	0.56661576	1.0085692	0.93701535	1.4739681	1.9095407	1.6358693	2.6019382	2.195617	3.4157531	2.7215586	3.7768512	0	0	1.2455982	1.2615823	329.05875	296.15588	409.875	373.625	901.375	822.75	615	529.125	337.25	276.5	135.75	86.75	54.5	29.5	18.25	10	3	1.875	0	0	584.625	603.75	183	214.75	30.875	30.125	8.375	3.875	1.75	0.75	0	0	0	0	178.20799	167.12	204	197	8	15	42	56
"3,3'-thiodipropionic acid"	4-nitrobenzoic acid	No	OP	S(CCC(=O)O)CCC(=O)O	O=[N+]([O-])c1ccc(C(=O)O)cc1	2.4073458	3.4239056	-54976.996	-56511.996	-238914.28	-244269.45	-202.2048	-61.994289	-9.0167398	-10.89753	9.0167398	10.89753	0.22254001	-1.73095	23.33593	19.961966	365.41269	321.18588	365.41269	321.18588	0	1	0	1	2	0	3	0	4	2	0	6	21	17	4	2	8	4	11	12	5	7	35.509609	30.225744	1.6909338	1.7779849	6	7	0	0	0	10	5	0	0	1	4	4	0	1	0	2.9224656	2.3313606	-2.4787278	-2.1332881	-0.51662642	-0.61680239	0.4485645	0.68517178	2.5097871	2.2399044	-2.4773335	-2.1139612	-0.47954595	-0.52472401	0.39451656	0.75765908	2.5516443	2.3236077	-2.2017922	-1.8764277	-0.30412439	-0.4641057	0.58353126	0.82216877	2.8067472	2.4956498	15.12807	7.6800351	6	2	0.60000002	0.16666667	0	6	20	17	2	2	10	12	6	1	6	2	0.60000002	0.16666667	18	9	0	0	8.6902342	9.1378279	6.7640958	5.9285731	3.8284271	3.809401	3.9831276	4.5604777	5.1258979	5.6090608	4.2946196	3.0878534	1.7071068	2.0713673	1.8164966	2.9663265	0	0	0	0	1.1562563	1.2154181	0.88110071	0.89415747	8	7	-43.740486	36.625065	6.7277756	7.1043973	-64.375427	9.0390482	-63.985783	19.180468	0.000232549	-2.77E-14	0	0	4.43E+08	1.97E+12	-2.001792	-4.0104113	4.43E+08	1.97E+12	-21.606573	-12.274323	1.7515563	3.1228781	13.116953	13.744118	11.76573	7.2173209	0.38964272	10.14142	-0.74953979	-0.69639415	-0.47000799	-0.46420157	0.090191253	0.13456658	2.0966742	2.0592437	-0.87473977	-0.85413015	-0.39955536	-0.32735738	0.083001055	0.19468829	2.142365	2.1402073	-0.49396566	-0.49112451	-0.2347647	-0.23003867	0.22059856	0.24034032	2.3676488	2.3093266	0.10061351	0	5.781702	5.1395617	9.1913824	5.9470911	3.5506637	3.0759397	-0.43859327	1.1095557	-0.24895953	1.3800148	-0.6857931	-1.9843236	0	0	1.9090322	5.401701	4.184422	4.1091552	-1.9831018	-0.99738365	4.6206975	4.4188299	14	14	1.0896726	1.0183356	5.7037544	3.5447857	11	10.083333	6.6942148	4.296875	10	2.7777777	10.68309	6.7430162	6.4808183	2.7548637	9.654047	1.7222602	6.2941055	1.5480075	4	5	2	1	0	0	0.029999999	1.518	-0.33794001	-2.14451	3.4194822	3.910464	-56001.145	-56675.496	-239364.28	-242876.14	-198.6937	-50.748821	-9.9994898	-10.61972	9.9994898	10.61972	0.71140999	-1.43768	4.2189078	3.955616	1	0.16724233	0.13843702	0.93004197	0.86156297	0	6	0	1	6	2	0	0	1.3525467	1.1885309	-1.3525467	-1.1885309	0.19250548	0.24504295	0.24490669	0.27554139	72.880463	26.718348	0	21.089579	0	0	0	0	20.648346	10.324173	29.416998	21.408051	0	0	0	24.509808	0	0	0	19.760618	0	0	0	27.133842	47.497971	15.535081	7.7675405	0.49974865	0.4539279	0.33677369	0.50073808	0.23017582	0.34689355	0.50025135	0.54607213	0.66322631	0.49926195	0.27007553	0.19917855	92.641083	72.317734	62.429539	79.775314	42.668922	55.265511	92.734268	86.997734	122.94581	79.540146	50.065342	31.732224	0.5	0.42857143	1	0.75	3.3069882	3.7504435	-51366.672	-51667.707	-232533.91	-236947.09	-190.58031	-72.882149	-9.3924198	-10.89008	9.3924198	10.89008	-0.24436	-1.69427	1554.7273	1226.1533	247.95515	169.74501	1378.8894	1056.4083	1482.61	1226.1533	914.07343	351.8157	232.73378	874.33759	407.92004	0	185.37535	159.31546	185.37535	159.31546	4	4	0	0	2.9536805	2.708683	0	1	0.090909094	0	0.66900003	1.293	0	0	15.490929	14.83108	47.724434	0	85.237579	76.320236	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	32.21954	2.7567475	4.1831598	4.0055699	47.724434	30.947832	0	0	50.770454	76.320236	0	3.185575	0	2.7567475	37.736813	70.572739	49.958057	7.7454643	32.21954	0	2.7309811	2.3501408	1.0607556	1.33769	0.86625725	0	74.599998	83.120003	0.64681429	0.65002245	4.321928	4.5849624	2.9078338	2.6133058	6.526093	6.8320513	185.37535	159.31546	202.2561	186.90221	154.125	137.5	193.18199	162.22215	0	0	0	0	86.946716	76.170105	29.416998	48.639549	54.267685	27.133842	2.4366622	2.8021433	0.055872351	0.17614825	3.0084426	3.0802639	2.6627109	2.7987235	1.828123	2.2440007	0.94966197	0.69288176	0.4788653	0.25789443	0.18994801	0.047577064	0.031217277	0.005552572	0	0	341.375	448.5	185.875	259.125	136.25	182.75	107.125	138	81.875	103.375	60.5	81.375	30	62.375	7.625	46.625	0.5	0.5	1.8708287	0.5	2.2912879	1	1.5	1	2.0615528	1.118034	0.70710677	0.5	-1.9500402	-2.3162749	-1.9458994	-2.3135495	-1.9450972	-2.3052547	-5.6666646	-5.3163619	-5.6168437	-5.2465367	-5.5434451	-5.1376472	1.2331665	1.1819232	316.75	232.875	432	346.875	306.375	270.875	127.375	72.125	52.75	22.5	18.25	3.375	3	0.625	0	0	0.40000001	0.12859097	0.17036173	0.025362318	0.77455592	0.52892375	0.77486062	0.50073993	0.9028483	0.42470616	1.068365	0.30174422	1.2720863	0.28244919	1.4334673	0.24912761	1.0844188	0.41721895	2.668174	0.64258498	0.50217342	0.1815457	0.70983303	0.15522556	1.0085692	0.24244481	1.4739681	1.3889649	1.6358693	2.397295	2.195617	4.231811	2.7215586	6.3769078	0	0	1.2455982	1.2547381	329.05875	293.98566	409.875	368.875	901.375	843.625	615	569.875	337.25	295.5	135.75	76	54.5	23.5	18.25	3.5	3	0.625	0	0	584.625	610.75	183	223	30.875	24.625	8.375	3.875	1.75	1	0	0.125	0	0	178.20799	167.12	204	206	8	15	42	56
"3,3'-thiodipropionic acid"	2-hydroxybenzoic acid	No	OP	S(CCC(=O)O)CCC(=O)O	O=C(O)c1c(O)cccc1	2.4073458	2.2092648	-54976.996	-44749.195	-238914.28	-188477.86	-202.2048	-113.93039	-9.0167398	-9.4849396	9.0167398	9.4849396	0.22254001	-0.57546002	23.33593	18.726757	365.41269	297.78552	365.41269	297.78552	0	1	0	1	2	0	3	0	4	3	0	6	21	16	4	3	8	6	11	10	5	6	35.509609	24.083853	1.6909338	1.5052408	6	7	0	0	0	10	6	0	0	0	4	3	0	1	0	2.9224656	2.4522195	-2.4787278	-2.1709793	-0.51662642	-0.62934113	0.4485645	0.68945879	2.5097871	2.1936312	-2.4773335	-2.1012006	-0.47954595	-0.55085629	0.39451656	0.7430222	2.5516443	2.3323722	-2.2017922	-1.8643987	-0.30412439	-0.4516463	0.58353126	0.82462782	2.8067472	2.4917603	15.12807	7.517242	6	1	0.60000002	0.1	0	6	20	16	2	1	10	10	6	1	6	1	0.60000002	0.1	18	9	0	0	8.6902342	7.5604777	6.7640958	5.1120768	3.8284271	3.809401	3.9831276	4.5604777	5.1258979	4.7152143	4.2946196	2.728688	1.7071068	2.0773504	1.8164966	2.9831634	0	0	0	0	1.1562563	1.1161374	0.88110071	0.80527097	8	5	-43.740486	9.8512259	6.7277756	5.6355033	-64.375427	-14.146286	-63.985783	-8.6827421	0.000232549	9.16E-07	0	0	4.43E+08	2.94E+10	-2.001792	-2.8619123	4.43E+08	2.94E+10	-21.606573	-11.879991	1.7515563	3.4456532	13.116953	17.286829	11.76573	9.4528112	0.38964272	5.4635439	-0.74953979	-0.75821775	-0.47000799	-0.48944166	0.090191253	0.15040919	2.0966742	1.9886007	-0.87473977	-0.85426527	-0.39955536	-0.35058248	0.083001055	0.1821873	2.142365	2.1185956	-0.49396566	-0.42783704	-0.2347647	-0.23844305	0.22059856	0.25775439	2.3676488	2.2727766	0.10061351	0.017509794	5.781702	3.0430934	9.1913824	6.6146646	3.5506637	1.6588919	-0.43859327	0.64015943	-0.24895953	0.90837193	-0.6857931	-1.2585945	0	0	1.9090322	4.4170513	4.184422	3.6347482	-1.9831018	-1.0069259	4.6206975	4.9767804	14	14	1.0896726	1.1925596	5.7037544	2.792654	11	8.1000004	6.6942148	3.4082839	10	1.9911112	10.68309	5.5951948	6.4808183	2.2441437	9.654047	1.2599444	6.2941055	1.2556422	4	3	2	2	0	0	0.029999999	1.273	-0.33794001	-0.99233001	3.4194822	1.5429585	-56001.145	-44891.316	-239364.28	-187387.88	-198.6937	-114.00329	-9.9994898	-9.2571297	9.9994898	9.2571297	0.71140999	-0.34658	4.2189078	3.5745182	0	0.16724233	0.34659702	0.93004197	0.69053531	0	6	0	1	6	1	0	0	1.3525467	1.1435173	-1.3525467	-1.1435173	0.19250548	0.25686762	0.24490669	0.31399009	72.880463	0	0	27.728603	0	0	0	0	20.648346	20.648346	29.416998	14.708499	0	0	0	24.509808	0	24.509808	0	19.760618	0	0	0	27.133842	13.566921	15.535081	15.535081	0.49974865	0.54351544	0.33677369	0.55324155	0.23017582	0.20609452	0.50025135	0.45648456	0.66322631	0.44675845	0.27007553	0.25039005	92.641083	76.748222	62.429539	78.12162	42.668922	29.102001	92.734268	64.458847	122.94581	63.085449	50.065342	35.356846	0.5	0.40000001	1	0.66666669	3.3069882	2.0402913	-51366.672	-41581.129	-232533.91	-184630.39	-190.58031	-112.35474	-9.3924198	-9.3831501	9.3924198	9.3831501	-0.24436	-0.57612002	1554.7273	630.51788	247.95515	214.55222	1378.8894	427.45859	1482.61	619.02496	914.07343	249.78767	232.73378	367.12866	407.92004	13.601581	185.37535	141.20706	185.37535	141.20706	4	3	0	0	2.9536805	2.1365707	0	1	0.090909094	0.69999999	0.66900003	1.0904	0	25.385227	15.490929	7.7454643	47.724434	0	85.237579	25.385227	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	32.21954	5.2434282	4.1831598	3.5066099	47.724434	23.862217	0	25.385227	50.770454	25.385227	0	8.4290028	0	0	37.736813	70.572739	49.958057	7.7454643	32.21954	0	2.7309811	1.9955703	1.0607556	1.4570894	0.86625725	0.264063	74.599998	57.529999	0.64681429	0.72192812	4.321928	4.321928	2.9078338	2.1508632	6.526093	6.3392239	185.37535	141.20706	202.2561	171.52238	154.125	123.75	193.18199	146.84282	0	0	0	0	86.946716	73.901039	29.416998	14.708499	54.267685	40.700764	2.4366622	4.1316624	0.055872351	0.12891091	3.0084426	3.0399685	2.6627109	2.3863378	1.828123	1.3811328	0.94966197	0.76460892	0.4788653	0.37496516	0.18994801	0.10444269	0.031217277	0.003713427	0	0	341.375	369.625	185.875	202.75	136.25	151.75	107.125	131.625	81.875	114	60.5	93.375	30	50.625	7.625	21	0.5	0.5	1.8708287	0.5	2.2912879	0.70710677	1.5	0.5	2.0615528	0.5	0.70710677	0.70710677	-1.9500402	-2.1349969	-1.9458994	-2.1030979	-1.9450972	-2.0548558	-5.6666646	-5.5056005	-5.6168437	-5.1245027	-5.5434451	-5.0873437	1.2331665	1.1524351	316.75	216.375	432	266	306.375	181.875	127.375	79.125	52.75	29	18.25	7.75	3	0.375	0	0	0.40000001	0.19686985	0.17036173	0.05887939	0.77455592	1.4700758	0.77486062	1.4189216	0.9028483	1.5765135	1.068365	1.8721858	1.2720863	2.0826175	1.4334673	1.9935706	1.0844188	1.0258491	2.668174	0.1923407	0.50217342	0.5624491	0.70983303	1.5517383	1.0085692	2.2290576	1.4739681	2.5174792	1.6358693	2.5570891	2.195617	3.3663187	2.7215586	4.9499621	0	0	1.2455982	1.2391664	329.05875	265.80368	409.875	329.375	901.375	701.75	615	412.75	337.25	210.5	135.75	85.375	54.5	29.875	18.25	7.75	3	0.375	0	0	584.625	485.375	183	146.75	30.875	28.625	8.375	6.25	1.75	0.875	0	0	0	0	178.20799	138.12199	204	114	8	12	42	46
"3,3'-thiodipropionic acid"	3-hydroxybenzoic acid	Yes	OP	S(CCC(=O)O)CCC(=O)O	O=C(O)c1cc(O)ccc1	2.4073458	2.8390241	-54976.996	-44746.445	-238914.28	-185038.89	-202.2048	-111.17833	-9.0167398	-9.5076303	9.0167398	9.5076303	0.22254001	-0.58082002	23.33593	18.726757	365.41269	299.6662	365.41269	299.6662	0	1	0	1	2	0	3	0	4	3	0	6	21	16	4	3	8	6	11	10	5	6	35.509609	24.083853	1.6909338	1.5052408	6	7	0	0	0	10	6	0	0	0	4	3	0	1	0	2.9224656	2.3725212	-2.4787278	-2.1706212	-0.51662642	-0.63017851	0.4485645	0.6902262	2.5097871	2.1850998	-2.4773335	-2.1028779	-0.47954595	-0.55156702	0.39451656	0.75999343	2.5516443	2.3307672	-2.2017922	-1.8625317	-0.30412439	-0.46554083	0.58353126	0.82842892	2.8067472	2.4875474	15.12807	7.517242	6	1	0.60000002	0.1	0	6	20	16	2	1	10	10	6	1	6	1	0.60000002	0.1	18	9	0	0	8.6902342	7.5604777	6.7640958	5.1120768	3.8284271	3.809401	3.9831276	4.5604777	5.1258979	4.6983771	4.2946196	2.7227049	1.7071068	2.0713673	1.8164966	2.9663265	0	0	0	0	1.1562563	1.0994786	0.88110071	0.80527097	8	5	-43.740486	2.8016026	6.7277756	5.4474435	-64.375427	-19.48101	-63.985783	-14.115073	0.000232549	5.48E-15	0	0	4.43E+08	9.16E+09	-2.001792	-3.4495621	4.43E+08	9.16E+09	-21.606573	-14.33236	1.7515563	3.3937416	13.116953	11.861645	11.76573	8.075491	0.38964272	5.3659377	-0.74953979	-0.76410663	-0.47000799	-0.49608746	0.090191253	0.1732516	2.0966742	1.9832846	-0.87473977	-0.85417759	-0.39955536	-0.40398043	0.083001055	0.19417298	2.142365	2.1149628	-0.49396566	-0.4296048	-0.2347647	-0.24104726	0.22059856	0.27034467	2.3676488	2.269201	0.10061351	0	5.781702	3.1215293	9.1913824	6.6013584	3.5506637	1.8601425	-0.43859327	0.6070686	-0.24895953	0.87450016	-0.6857931	-1.2297851	0	0	1.9090322	4.4001555	4.184422	3.6324797	-1.9831018	-0.99912733	4.6206975	4.6395445	14	14	1.0896726	1.0527486	5.7037544	3.2449009	11	8.1000004	6.6942148	3.4082839	10	2.2857144	10.68309	5.5951948	6.4808183	2.2441437	9.654047	1.4463648	6.2941055	1.2556422	4	3	2	2	0	0	0.029999999	1.312	-0.33794001	-0.99233001	3.4194822	2.723069	-56001.145	-44890.02	-239364.28	-184430.08	-198.6937	-112.70806	-9.9994898	-9.2323599	9.9994898	9.2323599	0.71140999	-0.60861999	4.2189078	3.5707798	0	0.16724233	0.26277322	0.93004197	0.73722678	0	6	0	1	6	1	0	0	1.3525467	1.1050156	-1.3525467	-1.1050156	0.19250548	0.26363117	0.24490669	0.32561678	72.880463	2.2085397	0	25.520063	0	0	0	0	20.648346	20.648346	29.416998	14.708499	0	0	0	36.764713	0	12.254904	0	19.760618	0	0	0	27.133842	13.566921	15.535081	15.535081	0.49974865	0.54351544	0.33677369	0.55324155	0.23017582	0.20609452	0.50025135	0.45648456	0.66322631	0.44675845	0.27007553	0.25039005	92.641083	76.748222	62.429539	78.12162	42.668922	29.102001	92.734268	64.458847	122.94581	63.085449	50.065342	35.356846	0.5	0.40000001	1	0.66666669	3.3069882	2.7731206	-51366.672	-41579.406	-232533.91	-180683.84	-190.58031	-110.63077	-9.3924198	-9.5241804	9.3924198	9.5241804	-0.24436	-0.59915	1554.7273	723.80609	247.95515	190.19685	1378.8894	533.60925	1482.61	723.80609	914.07343	208.28195	232.73378	515.52417	407.92004	0	185.37535	141.20706	185.37535	141.20706	4	3	0	0	2.9536805	2.2891786	0	1	0.090909094	0	0.66900003	1.0904	0	25.385227	15.490929	7.7454643	47.724434	0	85.237579	25.385227	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	32.21954	5.2434282	4.1831598	3.5066099	47.724434	23.862217	0	25.385227	50.770454	25.385227	0	8.4290028	0	0	37.736813	70.572739	49.958057	7.7454643	32.21954	0	2.7309811	2.1080084	1.0607556	1.4566977	0.86625725	0	74.599998	57.529999	0.64681429	0.72192812	4.321928	4.321928	2.9078338	2.2245147	6.526093	6.3255587	185.37535	141.20706	202.2561	171.52238	154.125	125.625	193.18199	149.19888	0	0	0	0	86.946716	73.901039	29.416998	14.708499	54.267685	40.700764	2.4366622	3.5663154	0.055872351	0.13785452	3.0084426	3.062412	2.6627109	2.5383334	1.828123	1.494061	0.94966197	0.70181119	0.4788653	0.34213299	0.18994801	0.10855518	0.031217277	0.005017896	0	0	341.375	377.75	185.875	215	136.25	155	107.125	130.5	81.875	110.5	60.5	90.875	30	56.125	7.625	29.125	0.5	0.5	1.8708287	6.5	2.2912879	6.5192022	1.5	0.5	2.0615528	0.5	0.70710677	0.70710677	-1.9500402	-2.0596762	-1.9458994	-2.0423212	-1.9450972	-2.0259612	-5.6666646	-5.46488	-5.6168437	-5.2530823	-5.5434451	-5.2429376	1.2331665	1.1661102	316.75	213	432	269.25	306.375	182.5	127.375	68.875	52.75	28	18.25	7.875	3	0.5	0	0	0.40000001	0.1967742	0.17036173	0.062260535	0.77455592	1.049677	0.77486062	0.97983366	0.9028483	1.0842074	1.068365	1.2758275	1.2720863	1.4623747	1.4334673	1.4710184	1.0844188	0.8534463	2.668174	0.56801653	0.50217342	0.44627661	0.70983303	1.108584	1.0085692	1.7599983	1.4739681	2.2664952	1.6358693	2.4883437	2.195617	3.1609869	2.7215586	5.3158832	0	0	1.2455982	1.2267995	329.05875	269.90964	409.875	331.125	901.375	721.125	615	435.125	337.25	210.125	135.75	76.5	54.5	30.5	18.25	8.125	3	0.5	0	0	584.625	508.125	183	165.875	30.875	27.625	8.375	7.625	1.75	2.5	0	0.25	0	0	178.20799	138.12199	204	117	8	11	42	46
"3,3'-thiodipropionic acid"	4-hydroxybenzoic acid	No	OP	S(CCC(=O)O)CCC(=O)O	O=C(O)c1ccc(O)cc1	2.4073458	1.9462641	-54976.996	-44748.18	-238914.28	-184306.38	-202.2048	-112.91412	-9.0167398	-9.60781	9.0167398	9.60781	0.22254001	-0.48146999	23.33593	18.726757	365.41269	301.81879	365.41269	301.81879	0	1	0	1	2	0	3	0	4	3	0	6	21	16	4	3	8	6	11	10	5	6	35.509609	24.083853	1.6909338	1.5052408	6	7	0	0	0	10	6	0	0	0	4	3	0	1	0	2.9224656	2.3101141	-2.4787278	-2.1704814	-0.51662642	-0.64125836	0.4485645	0.70453465	2.5097871	2.1825616	-2.4773335	-2.103312	-0.47954595	-0.53807992	0.39451656	0.80591482	2.5516443	2.3302937	-2.2017922	-1.8619499	-0.30412439	-0.49986199	0.58353126	0.85431087	2.8067472	2.4863067	15.12807	7.517242	6	1	0.60000002	0.1	0	6	20	16	2	1	10	10	6	1	6	1	0.60000002	0.1	18	9	0	0	8.6902342	7.5604777	6.7640958	5.1120768	3.8284271	3.809401	3.9831276	4.5604777	5.1258979	4.6983771	4.2946196	2.7227049	1.7071068	2.0713673	1.8164966	2.9663265	0	0	0	0	1.1562563	1.0983857	0.88110071	0.80527097	8	6	-43.740486	6.2560349	6.7277756	5.5695858	-64.375427	-16.003515	-63.985783	-10.624135	0.000232549	7.13E-14	0	0	4.43E+08	1.45E+09	-2.001792	-2.6427453	4.43E+08	1.45E+09	-21.606573	-14.307468	1.7515563	3.3848412	13.116953	11.998507	11.76573	7.9257431	0.38964272	5.3793807	-0.74953979	-0.76520085	-0.47000799	-0.49077448	0.090191253	0.15806064	2.0966742	1.9810377	-0.87473977	-0.85407144	-0.39955536	-0.3547875	0.083001055	0.16445385	2.142365	2.1131144	-0.49396566	-0.4296844	-0.2347647	-0.23703328	0.22059856	0.25962123	2.3676488	2.2674515	0.10061351	0	5.781702	3.1222901	9.1913824	6.7117357	3.5506637	1.9519131	-0.43859327	0.58162862	-0.24895953	0.85147381	-0.6857931	-1.2127537	0	0	1.9090322	4.4138756	4.184422	3.6343219	-1.9831018	-0.99062496	4.6206975	5.2714386	14	14	1.0896726	1.1828648	5.7037544	2.3891377	11	8.1000004	6.6942148	3.4082839	10	2.2857144	10.68309	5.5951948	6.4808183	2.2441437	9.654047	1.4463648	6.2941055	1.2556422	4	3	2	2	0	0	0.029999999	1.275	-0.33794001	-0.99233001	3.4194822	1.9109356	-56001.145	-44891.781	-239364.28	-183665.55	-198.6937	-114.46594	-9.9994898	-9.3487902	9.9994898	9.3487902	0.71140999	-0.53271002	4.2189078	3.5707798	0	0.16724233	0.17094104	0.93004197	0.82905895	0	6	0	1	6	1	0	0	1.3525467	1.1020565	-1.3525467	-1.1020565	0.19250548	0.26426756	0.24490669	0.32650965	72.880463	2.2085397	0	25.520063	0	0	0	0	20.648346	20.648346	29.416998	14.708499	0	0	0	49.019615	0	0	0	19.760618	0	0	0	27.133842	13.566921	15.535081	15.535081	0.49974865	0.54351544	0.33677369	0.55324155	0.23017582	0.20609452	0.50025135	0.45648456	0.66322631	0.44675845	0.27007553	0.25039005	92.641083	76.748222	62.429539	78.12162	42.668922	29.102001	92.734268	64.458847	122.94581	63.085449	50.065342	35.356846	0.5	0.5	1	1	3.3069882	1.9509354	-51366.672	-41580.711	-232533.91	-179973.73	-190.58031	-111.9367	-9.3924198	-9.5935497	9.3924198	9.5935497	-0.24436	-0.49816	1554.7273	772.58942	247.95515	132.06725	1378.8894	640.52216	1482.61	772.58942	914.07343	231.91406	232.73378	540.67535	407.92004	0	185.37535	141.20706	185.37535	141.20706	4	3	0	0	2.9536805	2.3650644	0	1	0.090909094	0.69999999	0.66900003	1.0904	0	25.385227	15.490929	7.7454643	47.724434	0	85.237579	25.385227	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	32.21954	5.2434282	4.1831598	3.5066099	47.724434	23.862217	0	25.385227	50.770454	25.385227	0	8.4290028	0	0	37.736813	70.572739	49.958057	7.7454643	32.21954	0	2.7309811	2.2261798	1.0607556	1.3198532	0.86625725	0	74.599998	57.529999	0.64681429	0.72192812	4.321928	4.321928	2.9078338	2.3442218	6.526093	6.3056221	185.37535	141.20706	202.2561	171.52238	154.125	125.75	193.18199	149.03252	0	0	0	0	86.946716	73.901039	29.416998	14.708499	54.267685	40.700764	2.4366622	2.4117165	0.055872351	0.15394704	3.0084426	3.1048694	2.6627109	2.7387249	1.828123	1.6164911	0.94966197	0.68607146	0.4788653	0.28325644	0.18994801	0.068641849	0.031217277	0.004217042	0	0	341.375	368.75	185.875	213.5	136.25	153.625	107.125	125.25	81.875	101.625	60.5	81.25	30	55.25	7.625	31	0.5	0.5	1.8708287	6.5	2.2912879	6.5192022	1.5	1.118034	2.0615528	1	0.70710677	0.5	-1.9500402	-2.0457997	-1.9458994	-2.0325243	-1.9450972	-2.0230308	-5.6666646	-5.2618818	-5.6168437	-5.1788659	-5.5434451	-5.0612154	1.2331665	1.1655921	316.75	221.625	432	297.75	306.375	186	127.375	62.625	52.75	23	18.25	5.125	3	0.5	0	0	0.40000001	0.15947925	0.17036173	0.041916169	0.77455592	0.52295333	0.77486062	0.56555277	0.9028483	0.60903949	1.068365	0.61203992	1.2720863	0.68574673	1.4334673	0.67236489	1.0844188	0.55517715	2.668174	0.67586619	0.50217342	0.17141619	0.70983303	0.43332669	1.0085692	0.93094522	1.4739681	1.3895357	1.6358693	1.8079216	2.195617	2.7622209	2.7215586	5.6503105	0	0	1.2455982	1.2242482	329.05875	268.43005	409.875	328.625	901.375	732.625	615	462.625	337.25	214.125	135.75	70	54.5	24.5	18.25	5.25	3	0.5	0	0	584.625	511	183	164.875	30.875	28.125	8.375	7.375	1.75	1.5	0	0.125	0	0	178.20799	138.12199	204	120	8	11	42	46
"3,3'-thiodipropionic acid"	2-fluorobenzoic acid	Yes	OP	S(CCC(=O)O)CCC(=O)O	Fc1c(C(=O)O)cccc1	2.4073458	3.5717735	-54976.996	-48221.813	-238914.28	-191094.77	-202.2048	-109.65884	-9.0167398	-9.9384804	9.0167398	9.9384804	0.22254001	-0.72428	23.33593	17.814964	365.41269	292.99442	365.41269	292.99442	0	1	0	1	2	0	3	0	4	2	0	6	21	15	4	2	8	4	11	10	5	7	35.509609	25.342234	1.6909338	1.6894822	6	7	0	0	1	10	5	0	0	0	4	2	0	1	0	2.9224656	2.4522195	-2.4787278	-2.1363075	-0.51662642	-0.64855653	0.4485645	0.67737442	2.5097871	2.1923816	-2.4773335	-2.115344	-0.47954595	-0.52190381	0.39451656	0.78134865	2.5516443	2.2570982	-2.2017922	-1.8477132	-0.30412439	-0.46572989	0.58353126	0.83215553	2.8067472	2.4719689	15.12807	7.6270351	6	1	0.60000002	0.1	0	6	20	15	2	1	10	10	6	1	6	1	0.60000002	0.1	18	8	0	0	8.6902342	7.5604777	6.7640958	5.0428276	3.8284271	3.809401	3.9831276	4.5604777	5.1258979	4.7152143	4.2946196	2.6940634	1.7071068	2.0773504	1.8164966	2.9831634	0	0	0	0	1.1562563	1.1449479	0.88110071	0.84333068	8	5	-43.740486	9.7888842	6.7277756	5.6225281	-64.375427	-13.546141	-63.985783	-5.9350109	0.000232549	0.000302362	0	0	4.43E+08	1.16E+12	-2.001792	-2.1986952	4.43E+08	1.16E+12	-21.606573	-9.9654894	1.7515563	3.0358975	13.116953	13.035922	11.76573	7.0651665	0.38964272	7.6111298	-0.74953979	-0.73418385	-0.47000799	-0.45513391	0.090191253	0.098670796	2.0966742	1.9634243	-0.87473977	-0.85425341	-0.39955536	-0.30614787	0.083001055	0.22882183	2.142365	2.0450544	-0.49396566	-0.40479973	-0.2347647	-0.22427261	0.22059856	0.21918669	2.3676488	2.2342744	0.10061351	4.38E-08	5.781702	2.5859711	9.1913824	4.9909692	3.5506637	2.0728431	-0.43859327	1.258094	-0.24895953	1.5438982	-0.6857931	-1.7199037	0	0	1.9090322	4.3627906	4.184422	3.4875305	-1.9831018	-0.99850035	4.6206975	4.1766448	14	14	1.0896726	1.0113137	5.7037544	3.8765707	11	8.1000004	6.6942148	3.4082839	10	1.9911112	10.68309	5.4760385	6.4808183	2.1897676	9.654047	1.2263077	6.2941055	1.1991251	4	2	2	1	0	0	0.029999999	1.734	-0.33794001	-1.64926	3.4194822	3.7041655	-56001.145	-48182.938	-239364.28	-190225.47	-198.6937	-110.5838	-9.9994898	-9.8157701	9.9994898	9.8157701	0.71140999	-0.76341999	4.2189078	3.5022712	0	0.16724233	0.35098252	0.93004197	0.64901757	0	6	0	1	6	1	0	0	1.3525467	0.98304206	-1.3525467	-0.98304206	0.19250548	0.29909348	0.24490669	0.33306968	72.880463	0	0	19.270084	0	9.0208454	0	0	20.648346	10.324173	29.416998	14.708499	0	0	0	24.509808	0	24.509808	0	19.760618	0	0	11.908636	27.133842	13.566921	15.535081	7.7675405	0.49974865	0.5701943	0.33677369	0.60671842	0.23017582	0.24518032	0.50025135	0.4298057	0.66322631	0.39328158	0.27007553	0.18462536	92.641083	77.310547	62.429539	82.262711	42.668922	33.243095	92.734268	58.275768	122.94581	53.323601	50.065342	25.032671	0.5	0.40000001	1	0.66666669	3.3069882	3.5102615	-51366.672	-44598.461	-232533.91	-184929.5	-190.58031	-106.93041	-9.3924198	-10.14955	9.3924198	10.14955	-0.24436	-0.79751003	1554.7273	639.79236	247.95515	224.55592	1378.8894	415.23648	1482.61	639.79236	914.07343	248.80649	232.73378	388.52008	407.92004	2.4658139	185.37535	135.58632	185.37535	135.58632	4	3	0	0	2.9536805	2.1368809	0	1	0.090909094	0.69999999	0.66900003	1.5239	0	0	15.490929	7.7454643	47.724434	9.1210184	85.237579	25.385227	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	32.21954	14.960114	4.1831598	3.3359301	47.724434	23.862217	0	14.960114	50.770454	34.506245	0	3.185575	0	0	37.736813	70.572739	49.958057	7.7454643	32.21954	0	2.7309811	2.0368905	1.0607556	1.3882616	0.86625725	0.000426387	74.599998	37.299999	0.64681429	0.72192812	4.321928	4.321928	2.9078338	2.1508632	6.526093	6.3392239	185.37535	135.58632	202.2561	166.14241	154.125	122.375	193.18199	145.16074	0	0	0	0	86.946716	86.372002	29.416998	14.708499	54.267685	27.133842	2.4366622	5.1482549	0.055872351	0.18801424	3.0084426	3.005841	2.6627109	2.3081424	1.828123	1.4474674	0.94966197	0.71343935	0.4788653	0.24446034	0.18994801	0.061988842	0.031217277	0.00883751	0	0	341.375	364.125	185.875	197.875	136.25	147.5	107.125	127.75	81.875	110.625	60.5	87.5	30	43.875	7.625	21.75	0.5	0.5	1.8708287	6.5192022	2.2912879	6.5383482	1.5	1.118034	2.0615528	0.70710677	0.70710677	0.5	-1.9500402	-2.025424	-1.9458994	-2.0213542	-1.9450972	-2.0208437	-5.6666646	-5.3025527	-5.6168437	-5.250453	-5.5434451	-5.1961884	1.2331665	1.1511935	316.75	192.75	432	256.875	306.375	178.25	127.375	66	52.75	19.5	18.25	4.625	3	0.75	0	0	0.40000001	0.13559322	0.17036173	0.036203522	0.77455592	1.5293995	0.77486062	1.4493333	0.9028483	1.6374543	1.068365	1.9597934	1.2720863	2.1422534	1.4334673	2.0369756	1.0844188	0.94104624	2.668174	0.77318722	0.50217342	0.54732639	0.70983303	1.6216826	1.0085692	2.2356074	1.4739681	2.8066139	1.6358693	3.5671251	2.195617	4.6777091	2.7215586	5.0500412	0	0	1.2455982	1.2318112	329.05875	261.80963	409.875	322.5	901.375	662.25	615	380.875	337.25	194.125	135.75	69.625	54.5	20	18.25	4.625	3	0.75	0	0	584.625	469.5	183	124	30.875	15.875	8.375	3.625	1.75	0.5	0	0	0	0	178.20799	140.11299	204	114	8	12	42	46
"3,3'-thiodipropionic acid"	3-fluorobenzoic acid	No	OP	S(CCC(=O)O)CCC(=O)O	Fc1cc(C(=O)O)ccc1	2.4073458	2.7588096	-54976.996	-48224.105	-238914.28	-187610.88	-202.2048	-111.95262	-9.0167398	-9.9506302	9.0167398	9.9506302	0.22254001	-0.75435001	23.33593	17.814964	365.41269	296.91403	365.41269	296.91403	0	1	0	1	2	0	3	0	4	2	0	6	21	15	4	2	8	4	11	10	5	7	35.509609	25.342234	1.6909338	1.6894822	6	7	0	0	1	10	5	0	0	0	4	2	0	1	0	2.9224656	2.3725212	-2.4787278	-2.1381588	-0.51662642	-0.65131921	0.4485645	0.67745996	2.5097871	2.1840715	-2.4773335	-2.1111095	-0.47954595	-0.52545899	0.39451656	0.79445976	2.5516443	2.2575018	-2.2017922	-1.8475949	-0.30412439	-0.4656294	0.58353126	0.83216125	2.8067472	2.4722297	15.12807	7.6270351	6	1	0.60000002	0.1	0	6	20	15	2	1	10	10	6	1	6	1	0.60000002	0.1	18	8	0	0	8.6902342	7.5604777	6.7640958	5.0428276	3.8284271	3.809401	3.9831276	4.5604777	5.1258979	4.6983771	4.2946196	2.6880803	1.7071068	2.0713673	1.8164966	2.9663265	0	0	0	0	1.1562563	1.1472917	0.88110071	0.84333068	8	5	-43.740486	7.71557	6.7277756	5.5147858	-64.375427	-14.059291	-63.985783	-8.6335773	0.000232549	0.000625788	0	0	4.43E+08	7.35E+09	-2.001792	-2.6109505	4.43E+08	7.35E+09	-21.606573	-8.1731081	1.7515563	2.8957577	13.116953	10.782965	11.76573	7.9379778	0.38964272	5.4257135	-0.74953979	-0.72163403	-0.47000799	-0.46268457	0.090191253	0.10673767	2.0966742	1.9602948	-0.87473977	-0.85412097	-0.39955536	-0.30538699	0.083001055	0.24338162	2.142365	2.0452645	-0.49396566	-0.40541816	-0.2347647	-0.22428694	0.22059856	0.21918418	2.3676488	2.2343802	0.10061351	1.13E-07	5.781702	2.6463332	9.1913824	5.2190413	3.5506637	2.3515117	-0.43859327	1.1821883	-0.24895953	1.4543204	-0.6857931	-1.6537409	0	0	1.9090322	4.3519249	4.184422	3.4860716	-1.9831018	-0.99716264	4.6206975	4.4541459	14	14	1.0896726	1.0196649	5.7037544	3.4964387	11	8.1000004	6.6942148	3.4082839	10	2.2857144	10.68309	5.4760385	6.4808183	2.1897676	9.654047	1.4077512	6.2941055	1.1991251	4	2	2	1	0	0	0.029999999	1.773	-0.33794001	-1.64926	3.4194822	2.5570166	-56001.145	-48185.258	-239364.28	-186910.69	-198.6937	-112.90647	-9.9994898	-9.8275404	9.9994898	9.8275404	0.71140999	-0.65065002	4.2189078	3.4985328	0	0.16724233	0.25354403	0.93004197	0.74645615	0	6	0	1	6	1	0	0	1.3525467	0.93940121	-1.3525467	-0.93940121	0.19250548	0.31011641	0.24490669	0.34861428	72.880463	2.2085397	0	17.061544	0	9.0208454	0	0	20.648346	10.324173	29.416998	14.708499	0	0	0	36.764713	0	12.254904	0	19.760618	0	0	11.908636	27.133842	13.566921	15.535081	7.7675405	0.49974865	0.5701943	0.33677369	0.60671842	0.23017582	0.24518032	0.50025135	0.4298057	0.66322631	0.39328158	0.27007553	0.18462536	92.641083	77.310547	62.429539	82.262711	42.668922	33.243095	92.734268	58.275768	122.94581	53.323601	50.065342	25.032671	0.5	0.40000001	1	0.66666669	3.3069882	2.734513	-51366.672	-44600.344	-232533.91	-181687.03	-190.58031	-108.81251	-9.3924198	-10.16468	9.3924198	10.16468	-0.24436	-0.82251	1554.7273	743.23785	247.95515	188.4435	1378.8894	554.79443	1482.61	743.23779	914.07343	343.15234	232.73378	398.17014	407.92004	1.9153807	185.37535	135.58632	185.37535	135.58632	4	3	0	0	2.9536805	2.3031631	0	1	0.090909094	0	0.66900003	1.5239	0	0	15.490929	7.7454643	47.724434	9.1210184	85.237579	25.385227	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	32.21954	14.960114	4.1831598	3.3359301	47.724434	23.862217	0	14.960114	50.770454	34.506245	0	3.185575	0	0	37.736813	70.572739	49.958057	7.7454643	32.21954	0	2.7309811	2.0484056	1.0607556	1.3794743	0.86625725	0.000688231	74.599998	37.299999	0.64681429	0.72192812	4.321928	4.321928	2.9078338	2.2245147	6.526093	6.3255587	185.37535	135.58632	202.2561	166.14241	154.125	122.125	193.18199	146.39922	0	0	0	0	86.946716	86.372002	29.416998	14.708499	54.267685	27.133842	2.4366622	4.8538713	0.055872351	0.17197098	3.0084426	3.0586987	2.6627109	2.540555	1.828123	1.7358768	0.94966197	0.68097872	0.4788653	0.22886795	0.18994801	0.065369934	0.031217277	0.000932172	0	0	341.375	337.125	185.875	185	136.25	133.125	107.125	111.875	81.875	92	60.5	73.5	30	41.125	7.625	23.625	0.5	0.5	1.8708287	6.5	2.2912879	6.5192022	1.5	0.5	2.0615528	1	0.70710677	1.118034	-1.9500402	-2.0117712	-1.9458994	-2.0055261	-1.9450972	-2.0019245	-5.6666646	-5.2233052	-5.6168437	-4.9830217	-5.5434451	-4.9325185	1.2331665	1.1562792	316.75	221.625	432	309.375	306.375	207.75	127.375	63.625	52.75	17.75	18.25	5.125	3	0.125	0	0	0.40000001	0.14178404	0.17036173	0.046927374	0.77455592	1.2022094	0.77486062	1.1247599	0.9028483	1.3050123	1.068365	1.5460664	1.2720863	1.6596867	1.4334673	1.5717483	1.0844188	0.84843987	2.668174	0.82332677	0.50217342	0.56060904	0.70983303	1.1239061	1.0085692	1.5259557	1.4739681	2.6362422	1.6358693	4.0091686	2.195617	4.8239865	2.7215586	5.6107435	0	0	1.2455982	1.2286075	329.05875	263.91666	409.875	324.25	901.375	693	615	436.25	337.25	221.625	135.75	67.625	54.5	18.875	18.25	5.25	3	0.125	0	0	584.625	471.375	183	126.875	30.875	13.875	8.375	4	1.75	1.125	0	0.125	0	0	178.20799	140.11299	204	117	8	11	42	46
"3,3'-thiodipropionic acid"	4-fluorobenzoic acid	No	OP	S(CCC(=O)O)CCC(=O)O	Fc1ccc(C(=O)O)cc1	2.4073458	1.2798125	-54976.996	-48225.148	-238914.28	-186939	-202.2048	-112.99735	-9.0167398	-10.03742	9.0167398	10.03742	0.22254001	-0.77661997	23.33593	17.814964	365.41269	296.60992	365.41269	296.60992	0	1	0	1	2	0	3	0	4	2	0	6	21	15	4	2	8	4	11	10	5	7	35.509609	25.342234	1.6909338	1.6894822	6	7	0	0	1	10	5	0	0	0	4	2	0	1	0	2.9224656	2.3101141	-2.4787278	-2.1387479	-0.51662642	-0.64731956	0.4485645	0.68122798	2.5097871	2.1815917	-2.4773335	-2.1100173	-0.47954595	-0.53844631	0.39451656	0.8084963	2.5516443	2.2576365	-2.2017922	-1.8475577	-0.30412439	-0.46555173	0.58353126	0.83218861	2.8067472	2.472306	15.12807	7.6270351	6	1	0.60000002	0.1	0	6	20	15	2	1	10	10	6	1	6	1	0.60000002	0.1	18	8	0	0	8.6902342	7.5604777	6.7640958	5.0428276	3.8284271	3.809401	3.9831276	4.5604777	5.1258979	4.6983771	4.2946196	2.6880803	1.7071068	2.0713673	1.8164966	2.9663265	0	0	0	0	1.1562563	1.154381	0.88110071	0.84333068	8	6	-43.740486	13.501907	6.7277756	5.5992026	-64.375427	-8.1875992	-63.985783	-2.7631946	0.000232549	7.51E-05	0	0	4.43E+08	1.95E+10	-2.001792	-2.413111	4.43E+08	1.95E+10	-21.606573	-8.1007566	1.7515563	2.9608829	13.116953	10.824347	11.76573	7.7049408	0.38964272	5.4244051	-0.74953979	-0.70597446	-0.47000799	-0.44709918	0.090191253	0.11224816	2.0966742	1.959313	-0.87473977	-0.85415035	-0.39955536	-0.31214628	0.083001055	0.22895479	2.142365	2.0453751	-0.49396566	-0.40573141	-0.2347647	-0.22442247	0.22059856	0.21901943	2.3676488	2.2344239	0.10061351	1.48E-08	5.781702	2.6693251	9.1913824	5.285675	3.5506637	2.4476423	-0.43859327	1.151463	-0.24895953	1.4324014	-0.6857931	-1.6386769	0	0	1.9090322	4.3606024	4.184422	3.4872365	-1.9831018	-0.9959709	4.6206975	4.6069608	14	14	1.0896726	1.0265855	5.7037544	3.2873797	11	8.1000004	6.6942148	3.4082839	10	2.2857144	10.68309	5.4760385	6.4808183	2.1897676	9.654047	1.4077512	6.2941055	1.1991251	4	2	2	1	0	0	0.029999999	1.7359999	-0.33794001	-1.64926	3.4194822	1.2538329	-56001.145	-48184.191	-239364.28	-186299.98	-198.6937	-111.83905	-9.9994898	-9.9239998	9.9994898	9.9239998	0.71140999	-0.90851998	4.2189078	3.4985328	0	0.16724233	0.16581666	0.93004197	0.83418334	0	6	0	1	6	1	0	0	1.3525467	0.93617487	-1.3525467	-0.93617487	0.19250548	0.31109351	0.24490669	0.34981659	72.880463	2.2085397	0	17.061544	0	9.0208454	0	0	20.648346	10.324173	29.416998	14.708499	0	0	0	49.019615	0	0	0	19.760618	0	0	11.908636	27.133842	13.566921	15.535081	7.7675405	0.49974865	0.5701943	0.33677369	0.60671842	0.23017582	0.24518032	0.50025135	0.4298057	0.66322631	0.39328158	0.27007553	0.18462536	92.641083	77.310547	62.429539	82.262711	42.668922	33.243095	92.734268	58.275768	122.94581	53.323601	50.065342	25.032671	0.5	0.5	1	1	3.3069882	1.2300187	-51366.672	-44600.992	-232533.91	-181037.22	-190.58031	-109.4613	-9.3924198	-10.21745	9.3924198	10.21745	-0.24436	-0.82739002	1554.7273	793.34906	247.95515	131.55049	1378.8894	661.79858	1482.61	793.34906	914.07343	654.57642	232.73378	137.09248	407.92004	1.6801511	185.37535	135.58632	185.37535	135.58632	4	3	0	0	2.9536805	2.3795397	0	1	0.090909094	0.69999999	0.66900003	1.5239	0	0	15.490929	7.7454643	47.724434	9.1210184	85.237579	25.385227	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	32.21954	14.960114	4.1831598	3.3359301	47.724434	23.862217	0	14.960114	50.770454	34.506245	0	3.185575	0	0	37.736813	70.572739	49.958057	7.7454643	32.21954	0	2.7309811	2.062712	1.0607556	1.3615068	0.86625725	0.000251138	74.599998	37.299999	0.64681429	0.72192812	4.321928	4.321928	2.9078338	2.3442218	6.526093	6.3056221	185.37535	135.58632	202.2561	166.14241	154.125	121.375	193.18199	146.41153	0	0	0	0	86.946716	86.372002	29.416998	14.708499	54.267685	27.133842	2.4366622	4.5199099	0.055872351	0.18479002	3.0084426	3.0801761	2.6627109	2.6882861	1.828123	1.8111663	0.94966197	0.62099952	0.4788653	0.21466331	0.18994801	0.059320621	0.031217277	0.002844139	0	0	341.375	333.5	185.875	187.875	136.25	133.125	107.125	108	81.875	86	60.5	66.25	30	42.375	7.625	23.875	0.5	0.5	1.8708287	6.5	2.2912879	6.5192022	1.5	1.118034	2.0615528	0.70710677	0.70710677	0.5	-1.9500402	-2.0114191	-1.9458994	-2.0016785	-1.9450972	-1.9963641	-5.6666646	-5.1852365	-5.6168437	-5.075253	-5.5434451	-5.0715823	1.2331665	1.1588001	316.75	226.875	432	324.625	306.375	209.125	127.375	54.625	52.75	15.875	18.25	4.375	3	0.375	0	0	0.40000001	0.12769952	0.17036173	0.041666668	0.77455592	0.1317993	0.77486062	0.10576729	0.9028483	0.16802034	1.068365	0.12198638	1.2720863	0.1343191	1.4334673	0.21387638	1.0844188	0.53024578	2.668174	0.9152056	0.50217342	0.52898407	0.70983303	0.60130906	1.0085692	0.93889904	1.4739681	2.8003414	1.6358693	4.4373584	2.195617	5.1800461	2.7215586	5.7185602	0	0	1.2455982	1.2230924	329.05875	263.26709	409.875	322	901.375	701.25	615	453.625	337.25	223	135.75	58.375	54.5	17	18.25	4.5	3	0.375	0	0	584.625	474.375	183	129	30.875	13.875	8.375	3.75	1.75	1.125	0	0.125	0	0	178.20799	140.11299	204	120	8	11	42	46
"3,3'-thiodipropionic acid"	2-aminobenzoic acid	No	OP	S(CCC(=O)O)CCC(=O)O	O=C(O)c1c(N)cccc1	2.4073458	1.8702676	-54976.996	-42454.48	-238914.28	-185919.45	-202.2048	-72.664513	-9.0167398	-8.6809797	9.0167398	8.6809797	0.22254001	-0.24627	23.33593	19.691551	365.41269	305.10773	365.41269	305.10773	0	1	0	1	2	0	3	0	4	2	0	6	21	17	4	3	8	5	11	10	5	6	35.509609	28.183899	1.6909338	1.6578765	6	7	0	0	0	10	7	0	0	1	4	2	0	1	0	2.9224656	2.4522195	-2.4787278	-2.2257819	-0.51662642	-0.59424585	0.4485645	0.65435815	2.5097871	2.2051375	-2.4773335	-2.3451076	-0.47954595	-0.50715613	0.39451656	0.72391689	2.5516443	2.3097734	-2.2017922	-1.8886629	-0.30412439	-0.43132955	0.58353126	0.78920317	2.8067472	2.5302718	15.12807	7.950449	6	1	0.60000002	0.1	0	6	20	17	2	1	10	10	6	2	6	1	0.60000002	0.1	18	10	0	0	8.6902342	7.5604777	6.7640958	5.2422132	3.8284271	3.809401	3.9831276	4.5604777	5.1258979	4.7152143	4.2946196	2.7937562	1.7071068	2.0773504	1.8164966	2.9831634	0	0	0	0	1.1562563	1.0713906	0.88110071	0.77186263	8	5	-43.740486	11.882461	6.7277756	5.2541871	-64.375427	-12.142561	-63.985783	-7.1354923	0.000232549	7.66E-05	0	0	4.43E+08	1.76E+12	-2.001792	-1.5653607	4.43E+08	1.76E+12	-21.606573	-13.181899	1.7515563	4.1367579	13.116953	15.999376	11.76573	9.6269312	0.38964272	5.0070691	-0.74953979	-0.80815661	-0.47000799	-0.44099873	0.090191253	0.11981144	2.0966742	2.0233982	-0.87473977	-1.3344121	-0.39955536	-0.31003183	0.083001055	0.18864295	2.142365	2.1306241	-0.49396566	-0.40645686	-0.2347647	-0.22021709	0.22059856	0.22727992	2.3676488	2.3249345	0.10061351	0.018886067	5.781702	3.1770711	9.1913824	7.2799649	3.5506637	1.1760571	-0.43859327	0.36359277	-0.24895953	0.62380129	-0.6857931	-1.1724628	0	0	1.9090322	4.4804263	4.184422	3.7950916	-1.9831018	-0.98924792	4.6206975	5.0361872	14	14	1.0896726	1.061231	5.7037544	2.7022099	11	8.1000004	6.6942148	3.4082839	10	1.9911112	10.68309	5.2554688	6.4808183	2.0894046	9.654047	1.1643749	6.2941055	1.09808	4	3	2	3	0	0	0.029999999	0.90899998	-0.33794001	-1.07516	3.4194822	1.8446927	-56001.145	-42564.742	-239364.28	-184861.63	-198.6937	-66.260918	-9.9994898	-9.1402903	9.9994898	9.1402903	0.71140999	-0.21468	4.2189078	3.7460229	0	0.16724233	0.35185105	0.93004197	0.68967968	0	6	0	1	6	1	0	0	1.3525467	1.1003499	-1.3525467	-1.1003499	0.19250548	0.26604795	0.24490669	0.29758841	72.880463	6.6995511	0	19.270084	0	17.238026	0	0	20.648346	10.324173	29.416998	14.708499	0	0	0	24.509808	0	24.509808	0	19.760618	0	0	0	27.133842	13.566921	15.535081	14.418659	0.49974865	0.63497496	0.33677369	0.53017259	0.23017582	0.19267774	0.50025135	0.36502501	0.66322631	0.46982741	0.27007553	0.17234728	92.641083	92.22728	62.429539	77.005196	42.668922	27.98558	92.734268	53.018253	122.94581	68.240334	50.065342	25.032671	0.5	0.40000001	1	0.66666669	3.3069882	1.567044	-51366.672	-38905.734	-232533.91	-180499.42	-190.58031	-67.67437	-9.3924198	-8.8607302	9.3924198	8.8607302	-0.24436	-0.31031001	1554.7273	637.51495	247.95515	219.74718	1378.8894	430.73666	1482.61	624.54602	914.07343	270.51535	232.73378	351.68195	407.92004	15.31763	185.37535	145.24553	185.37535	145.24553	4	3	0	0	2.9536805	2.1560869	0	1	0.090909094	0.69999999	0.66900003	0.96700001	0	32.897186	15.490929	7.7454643	47.724434	0	85.237579	25.385227	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	32.21954	2.7567475	4.1831598	3.7813699	47.724434	23.862217	0	0	50.770454	25.385227	0	3.185575	0	2.7567475	37.736813	103.46992	49.958057	7.7454643	32.21954	0	2.7309811	1.9412261	1.0607556	1.6122683	0.86625725	0.26677608	74.599998	63.32	0.64681429	0.72192812	4.321928	4.321928	2.9078338	2.1508632	6.526093	6.3392239	185.37535	145.24553	202.2561	177.67151	154.125	128	193.18199	152.8701	0	0	0	17.742489	86.946716	72.142067	29.416998	14.708499	54.267685	44.876331	2.4366622	4.5642428	0.055872351	0.1270265	3.0084426	3.0349832	2.6627109	2.4157138	1.828123	1.4106352	0.94966197	0.73106235	0.4788653	0.38597935	0.18994801	0.11208623	0.031217277	0.003856244	0	0	341.375	381.5	185.875	213.125	136.25	156.25	107.125	133.625	81.875	114.875	60.5	93	30	49.5	7.625	21.625	0.5	0.5	1.8708287	1.8708287	2.2912879	1.6583124	1.5	0.5	2.0615528	0.5	0.70710677	0.70710677	-1.9500402	-2.1963334	-1.9458994	-2.1713998	-1.9450972	-2.1259847	-5.6666646	-5.2711887	-5.6168437	-5.0976734	-5.5434451	-5.0094485	1.2331665	1.1555315	316.75	150	432	182.75	306.375	131.5	127.375	60.5	52.75	25.75	18.25	7.375	3	0.375	0	0	0.40000001	0.2032	0.17036173	0.061739944	0.77455592	1.4094908	0.77486062	1.2912601	0.9028483	1.4732922	1.068365	1.7919354	1.2720863	2.0148771	1.4334673	1.9865204	1.0844188	1.0077485	2.668174	0.26915452	0.50217342	0.61110789	0.70983303	1.5868884	1.0085692	2.2980375	1.4739681	2.7796276	1.6358693	3.0924757	2.195617	3.7266517	2.7215586	4.9489498	0	0	1.2455982	1.2451557	329.05875	270.54849	409.875	336.875	901.375	713.125	615	425.5	337.25	210.625	135.75	82.625	54.5	31.75	18.25	8.25	3	0.375	0	0	584.625	563.125	183	242.75	30.875	79.125	8.375	22.125	1.75	6	0	0.875	0	0	178.20799	137.138	204	114	8	12	42	46
"3,3'-thiodipropionic acid"	3-aminobenzoic acid	No	OP	S(CCC(=O)O)CCC(=O)O	O=C(O)c1cc(N)ccc1	2.4073458	2.8235953	-54976.996	-42450.945	-238914.28	-182610.55	-202.2048	-69.129768	-9.0167398	-8.8744297	9.0167398	8.8744297	0.22254001	-0.37266001	23.33593	19.691551	365.41269	307.95233	365.41269	307.95233	0	1	0	1	2	0	3	0	4	2	0	6	21	17	4	3	8	5	11	10	5	6	35.509609	28.183899	1.6909338	1.6578765	6	7	0	0	0	10	7	0	0	1	4	2	0	1	0	2.9224656	2.3725212	-2.4787278	-2.2243841	-0.51662642	-0.60842574	0.4485645	0.6635344	2.5097871	2.194077	-2.4773335	-2.3323245	-0.47954595	-0.52041966	0.39451656	0.7329824	2.5516443	2.3085787	-2.2017922	-1.8851075	-0.30412439	-0.44178835	0.58353126	0.80050927	2.8067472	2.5197377	15.12807	7.950449	6	1	0.60000002	0.1	0	6	20	17	2	1	10	10	6	2	6	1	0.60000002	0.1	18	10	0	0	8.6902342	7.5604777	6.7640958	5.2422132	3.8284271	3.809401	3.9831276	4.5604777	5.1258979	4.6983771	4.2946196	2.7877734	1.7071068	2.0713673	1.8164966	2.9663265	0	0	0	0	1.1562563	1.0630852	0.88110071	0.77186263	8	5	-43.740486	-3.5188699	6.7277756	5.1283588	-64.375427	-25.130825	-63.985783	-19.734068	0.000232549	-1.07E-14	0	0	4.43E+08	3.93E+11	-2.001792	-2.1319139	4.43E+08	3.93E+11	-21.606573	-13.772816	1.7515563	3.9759228	13.116953	13.154058	11.76573	7.1109176	0.38964272	5.3967566	-0.74953979	-0.81248587	-0.47000799	-0.45185375	0.090191253	0.13860972	2.0966742	2.0153043	-0.87473977	-1.334286	-0.39955536	-0.35029814	0.083001055	0.19603482	2.142365	2.1265452	-0.49396566	-0.40850979	-0.2347647	-0.2271615	0.22059856	0.23892207	2.3676488	2.3171277	0.10061351	0	5.781702	3.269845	9.1913824	6.923811	3.5506637	1.3208628	-0.43859327	0.40784252	-0.24895953	0.67444617	-0.6857931	-1.1955163	0	0	1.9090322	4.4573636	4.184422	3.7919948	-1.9831018	-0.99421871	4.6206975	4.7645416	14	14	1.0896726	1.0361959	5.7037544	3.0721152	11	8.1000004	6.6942148	3.4082839	10	2.2857144	10.68309	5.2554688	6.4808183	2.0894046	9.654047	1.336655	6.2941055	1.09808	4	3	2	3	0	0	0.029999999	0.94800001	-0.33794001	-1.07516	3.4194822	1.6595087	-56001.145	-42565.363	-239364.28	-181809.77	-198.6937	-66.88147	-9.9994898	-9.0825996	9.9994898	9.0825996	0.71140999	-0.25091001	4.2189078	3.7422845	0	0.16724233	0.25764006	0.93004197	0.74235994	0	6	0	1	6	1	0	0	1.3525467	1.0728149	-1.3525467	-1.0728149	0.19250548	0.27151474	0.24490669	0.30526143	72.880463	8.9080906	0	17.061544	0	17.238026	0	0	20.648346	10.324173	29.416998	14.708499	0	0	0	36.764713	0	12.254904	0	19.760618	0	0	0	27.133842	13.566921	15.535081	14.418659	0.49974865	0.63497496	0.33677369	0.53017259	0.23017582	0.19267774	0.50025135	0.36502501	0.66322631	0.46982741	0.27007553	0.17234728	92.641083	92.22728	62.429539	77.005196	42.668922	27.98558	92.734268	53.018253	122.94581	68.240334	50.065342	25.032671	0.5	0.40000001	1	0.66666669	3.3069882	2.4577556	-51366.672	-38906.242	-232533.91	-177505.06	-190.58031	-68.182098	-9.3924198	-8.90376	9.3924198	8.90376	-0.24436	-0.47222999	1554.7273	726.69794	247.95515	187.2265	1378.8894	539.47144	1482.61	726.69794	914.07343	211.38631	232.73378	515.31165	407.92004	0	185.37535	145.24553	185.37535	145.24553	4	3	0	0	2.9536805	2.3019617	0	1	0.090909094	0	0.66900003	0.96700001	0	32.897186	15.490929	7.7454643	47.724434	0	85.237579	25.385227	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	32.21954	2.7567475	4.1831598	3.7813699	47.724434	23.862217	0	0	50.770454	25.385227	0	3.185575	0	2.7567475	37.736813	103.46992	49.958057	7.7454643	32.21954	0	2.7309811	2.1958089	1.0607556	1.4683417	0.86625725	0	74.599998	63.32	0.64681429	0.72192812	4.321928	4.321928	2.9078338	2.2245147	6.526093	6.3255587	185.37535	145.24553	202.2561	177.67151	154.125	129	193.18199	156.02254	0	0	0	17.742489	86.946716	72.142067	29.416998	14.708499	54.267685	44.876331	2.4366622	3.5392623	0.055872351	0.1304931	3.0084426	3.0948782	2.6627109	2.6385663	1.828123	1.6105855	0.94966197	0.72747195	0.4788653	0.33414441	0.18994801	0.088530593	0.031217277	0.007518175	0	0	341.375	387.375	185.875	222	136.25	156.75	107.125	130.75	81.875	111.5	60.5	90.375	30	60.875	7.625	34.5	0.5	0.5	1.8708287	6.5	2.2912879	6.5192022	1.5	1.118034	2.0615528	0.5	0.70710677	1.2247449	-1.9500402	-2.1110818	-1.9458994	-2.084789	-1.9450972	-2.0673547	-5.6666646	-5.3455315	-5.6168437	-5.1439247	-5.5434451	-5.1188793	1.2331665	1.1644319	316.75	161.375	432	195.375	306.375	140.375	127.375	53	52.75	20.375	18.25	6	3	0.625	0	0	0.40000001	0.18181819	0.17036173	0.052581262	0.77455592	1.0307541	0.77486062	0.97279978	0.9028483	1.031307	1.068365	1.2106674	1.2720863	1.3224846	1.4334673	1.2855564	1.0844188	0.8422876	2.668174	0.79268152	0.50217342	0.50145614	0.70983303	1.0152763	1.0085692	1.606954	1.4739681	2.1374953	1.6358693	2.5181036	2.195617	3.5447412	2.7215586	5.3354154	0	0	1.2455982	1.2380788	329.05875	273.71036	409.875	338.875	901.375	758.625	615	464.875	337.25	224.125	135.75	79.875	54.5	28.5	18.25	6.875	3	0.625	0	0	584.625	597.25	183	269.5	30.875	83.75	8.375	26.875	1.75	8.125	0	0.875	0	0	178.20799	137.138	204	117	8	11	42	46
"3,3'-thiodipropionic acid"	4-aminobenzoic acid	No	OP	S(CCC(=O)O)CCC(=O)O	O=C(O)c1ccc(N)cc1	2.4073458	4.0504847	-54976.996	-42452.867	-238914.28	-181920.14	-202.2048	-70.638008	-9.0167398	-8.9059801	9.0167398	8.9059801	0.22254001	-0.25279999	23.33593	19.691551	365.41269	308.88821	365.41269	308.88821	0	1	0	1	2	0	3	0	4	2	0	6	21	17	4	3	8	5	11	10	5	6	35.509609	28.183899	1.6909338	1.6578765	6	7	0	0	0	10	7	0	0	1	4	2	0	1	0	2.9224656	2.3101141	-2.4787278	-2.223964	-0.51662642	-0.62573951	0.4485645	0.67825997	2.5097871	2.1908302	-2.4773335	-2.3297117	-0.47954595	-0.52494848	0.39451656	0.75860375	2.5516443	2.308213	-2.2017922	-1.8840221	-0.30412439	-0.46451047	0.58353126	0.82201415	2.8067472	2.5166364	15.12807	7.950449	6	1	0.60000002	0.1	0	6	20	17	2	1	10	10	6	2	6	1	0.60000002	0.1	18	10	0	0	8.6902342	7.5604777	6.7640958	5.2422132	3.8284271	3.809401	3.9831276	4.5604777	5.1258979	4.6983771	4.2946196	2.7877734	1.7071068	2.0713673	1.8164966	2.9663265	0	0	0	0	1.1562563	1.045857	0.88110071	0.77186263	8	6	-43.740486	0.019747263	6.7277756	5.1323423	-64.375427	-21.753401	-63.985783	-16.358482	0.000232549	-1.91E-14	0	0	4.43E+08	2.09E+12	-2.001792	-2.5087388	4.43E+08	2.09E+12	-21.606573	-13.870193	1.7515563	3.9932096	13.116953	12.997119	11.76573	7.2526774	0.38964272	5.3949175	-0.74953979	-0.81289911	-0.47000799	-0.45636684	0.090191253	0.13205342	2.0966742	2.0114808	-0.87473977	-1.3342681	-0.39955536	-0.32696947	0.083001055	0.19589595	2.142365	2.1242905	-0.49396566	-0.40779942	-0.2347647	-0.23028746	0.22059856	0.2393512	2.3676488	2.3133037	0.10061351	0	5.781702	3.2420282	9.1913824	7.2391391	3.5506637	1.4276567	-0.43859327	0.33934745	-0.24895953	0.60905409	-0.6857931	-1.1538885	0	0	1.9090322	4.4764018	4.184422	3.7945511	-1.9831018	-0.98533946	4.6206975	5.172564	14	14	1.0896726	1.0794569	5.7037544	2.5173626	11	8.1000004	6.6942148	3.4082839	10	2.2857144	10.68309	5.2554688	6.4808183	2.0894046	9.654047	1.336655	6.2941055	1.09808	4	3	2	3	0	0	0.029999999	0.91100001	-0.33794001	-1.07516	3.4194822	3.0173845	-56001.145	-42564.711	-239364.28	-181238.53	-198.6937	-66.230087	-9.9994898	-9.1469202	9.9994898	9.1469202	0.71140999	-0.47637001	4.2189078	3.7422845	1	0.16724233	0.17291833	0.93004197	0.82708168	0	6	0	1	6	1	0	0	1.3525467	1.0707543	-1.3525467	-1.0707543	0.19250548	0.27199236	0.24490669	0.30584934	72.880463	8.9080906	0	17.061544	0	17.238026	0	0	20.648346	10.324173	29.416998	14.708499	0	0	0	49.019615	0	0	0	19.760618	0	0	0	27.133842	13.566921	15.535081	14.418659	0.49974865	0.63497496	0.33677369	0.53017259	0.23017582	0.19267774	0.50025135	0.36502501	0.66322631	0.46982741	0.27007553	0.17234728	92.641083	92.22728	62.429539	77.005196	42.668922	27.98558	92.734268	53.018253	122.94581	68.240334	50.065342	25.032671	0.5	0.5	1	1	3.3069882	3.2461085	-51366.672	-38907.234	-232533.91	-176835.44	-190.58031	-69.177269	-9.3924198	-8.9711599	9.3924198	8.9711599	-0.24436	-0.45027	1554.7273	770.69543	247.95515	133.26738	1378.8894	637.42804	1482.61	770.69543	914.07343	234.86349	232.73378	535.83197	407.92004	0	185.37535	145.24553	185.37535	145.24553	4	3	0	0	2.9536805	2.3706229	0	1	0.090909094	0.69999999	0.66900003	0.96700001	0	32.897186	15.490929	7.7454643	47.724434	0	85.237579	25.385227	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	32.21954	2.7567475	4.1831598	3.7813699	47.724434	23.862217	0	0	50.770454	25.385227	0	3.185575	0	2.7567475	37.736813	103.46992	49.958057	7.7454643	32.21954	0	2.7309811	2.3353014	1.0607556	1.3196912	0.86625725	0	74.599998	63.32	0.64681429	0.72192812	4.321928	4.321928	2.9078338	2.3442218	6.526093	6.3056221	185.37535	145.24553	202.2561	177.67151	154.125	131.125	193.18199	155.002	0	0	0	17.742489	86.946716	72.142067	29.416998	14.708499	54.267685	44.876331	2.4366622	2.3384914	0.055872351	0.150443	3.0084426	3.1309018	2.6627109	2.8100748	1.828123	1.6948563	0.94966197	0.69907188	0.4788653	0.2994253	0.18994801	0.047826093	0.031217277	0.005983073	0	0	341.375	383.625	185.875	223	136.25	158.25	107.125	128.125	81.875	103.25	60.5	85.625	30	60.75	7.625	36.5	0.5	0.5	1.8708287	6.5192022	2.2912879	6.5	1.5	1	2.0615528	1.118034	0.70710677	0.5	-1.9500402	-2.0921612	-1.9458994	-2.0799642	-1.9450972	-2.0517123	-5.6666646	-5.3155527	-5.6168437	-5.2474322	-5.5434451	-5.1388597	1.2331665	1.1727194	316.75	165.875	432	216.5	306.375	146.125	127.375	46.875	52.75	17	18.25	2.25	3	0.625	0	0	0.40000001	0.16192733	0.17036173	0.027317073	0.77455592	0.69692993	0.77486062	0.73060381	0.9028483	0.748124	1.068365	0.79286695	1.2720863	0.80904996	1.4334673	0.83284754	1.0844188	0.77597016	2.668174	0.7875818	0.50217342	0.17122865	0.70983303	0.14983687	1.0085692	0.59652144	1.4739681	1.2198519	1.6358693	1.5963459	2.195617	3.8181264	2.7215586	5.6351671	0	0	1.2455982	1.2235585	329.05875	273.07642	409.875	334.125	901.375	771.875	615	490.125	337.25	226.875	135.75	73.25	54.5	25.625	18.25	3.5	3	0.625	0	0	584.625	606	183	273.625	30.875	80.75	8.375	26.375	1.75	8.625	0	1.25	0	0	178.20799	137.138	204	120	8	11	42	46
"3,3'-thiodipropionic acid"	2-methoxybenzoic acid	No	OP	S(CCC(=O)O)CCC(=O)O	O=C(O)c1c(OC)cccc1	2.4073458	3.1574333	-54976.996	-48324.402	-238914.28	-221177.33	-202.2048	-102.34621	-9.0167398	-9.3670101	9.0167398	9.3670101	0.22254001	-0.38256001	23.33593	21.820345	365.41269	327.28217	365.41269	327.28217	0	1	0	1	2	0	3	0	4	3	0	6	21	19	4	2	8	5	11	11	5	7	35.509609	27.955736	1.6909338	1.4713545	6	8	0	0	0	10	8	0	0	0	4	3	0	1	0	2.9224656	2.4881821	-2.4787278	-2.2511232	-0.51662642	-0.62891197	0.4485645	0.63345999	2.5097871	2.2366581	-2.4773335	-2.2597575	-0.47954595	-0.55017483	0.39451656	0.73633301	2.5516443	2.3484578	-2.2017922	-1.9703829	-0.30412439	-0.44316489	0.58353126	0.81056511	2.8067472	2.5265718	15.12807	11.619656	6	2	0.60000002	0.18181819	0	6	20	19	2	1	10	11	6	2	6	2	0.60000002	0.18181819	18	12	0	0	8.6902342	8.2675848	6.7640958	6.0731111	3.8284271	4.809401	3.9831276	5.5604777	5.1258979	5.2532187	4.2946196	3.1174536	1.7071068	2.0773504	1.8164966	2.9831634	0	0	0	0	1.1562563	1.063979	0.88110071	0.76807731	8	5	-43.740486	23.69462	6.7277756	5.4289856	-64.375427	-6.9940023	-63.985783	7.835784	0.000232549	3.23E-14	0	0	4.43E+08	3.05E+09	-2.001792	-4.1448755	4.43E+08	3.05E+09	-21.606573	-12.710287	1.7515563	3.426358	13.116953	20.13913	11.76573	7.0034924	0.38964272	14.829786	-0.74953979	-0.78573012	-0.47000799	-0.45487303	0.090191253	0.062414531	2.0966742	2.0656576	-0.87473977	-0.88776058	-0.39955536	-0.34250471	0.083001055	0.15613264	2.142365	2.1825528	-0.49396566	-0.48360059	-0.2347647	-0.21768676	0.22059856	0.17267431	2.3676488	2.3459651	0.10061351	0.019303005	5.781702	3.1315875	9.1913824	5.8998499	3.5506637	3.0536287	-0.43859327	1.0414505	-0.24895953	1.3450027	-0.6857931	-1.6396352	0	0	1.9090322	4.4173875	4.184422	4.089179	-1.9831018	-0.99641997	4.6206975	4.5554442	14	14	1.0896726	1.0240217	5.7037544	3.3578286	11	9.090909	6.6942148	4.1326532	10	2.2145329	10.68309	6.5231295	6.4808183	2.8546913	9.654047	1.4780163	6.2941055	1.6928656	4	3	2	1	0	0	0.029999999	1.5369999	-0.33794001	-1.40466	3.4194822	2.7926965	-56001.145	-48481.934	-239364.28	-220130.25	-198.6937	-101.58044	-9.9994898	-9.2286301	9.9994898	9.2286301	0.71140999	-0.48047	4.2189078	4.0857267	0	0.16724233	0.44416329	0.93004197	0.56017053	0	6	0	1	6	2	0	0	1.3525467	1.1313336	-1.3525467	-1.1313336	0.19250548	0.25964084	0.24490669	0.30683586	72.880463	24.997658	0	40.524761	0	0	0	0	20.648346	10.324173	29.416998	14.708499	0	0	0	24.509808	0	24.509808	0	19.760618	0	0	0	27.133842	13.566921	15.535081	10.271297	0.49974865	0.7009362	0.33677369	0.44585112	0.23017582	0.14587718	0.50025135	0.2990638	0.66322631	0.55414891	0.27007553	0.1531866	92.641083	114.54204	62.429539	72.857834	42.668922	23.838217	92.734268	48.870888	122.94581	90.555092	50.065342	25.032671	0.5	0.40000001	1	0.66666669	3.3069882	2.856827	-51366.672	-45012.008	-232533.91	-216300.42	-190.58031	-100.15726	-9.3924198	-9.4291296	9.3924198	9.4291296	-0.24436	-0.45504001	1554.7273	791.20441	247.95515	350.66409	1378.8894	442.25107	1482.61	789.49365	914.07343	415.52991	232.73378	373.84937	407.92004	1.8251319	185.37535	163.41292	185.37535	163.41292	4	3	0	0	2.9536805	2.2803936	0	1	0.090909094	0.72727275	0.66900003	1.3934	0	10.999887	15.490929	7.7454643	47.724434	0	85.237579	25.385227	0	27.047791	0	35.383869	0	0	0	70.572739	37.736813	0	32.21954	5.2434282	4.1831598	3.9953301	47.724434	23.862217	0	10.999887	50.770454	25.385227	0	8.4290028	0	0	37.736813	70.572739	49.958057	7.7454643	32.21954	35.383869	2.7309811	2.0663366	1.0607556	1.7645204	0.86625725	0.28708699	74.599998	46.529999	0.64681429	0.68403846	4.321928	4.4594316	2.9078338	2.2482128	6.526093	6.6247077	185.37535	163.41292	202.2561	198.09073	154.125	143	193.18199	167.94308	0	2.503756	0	0	86.946716	109.55946	29.416998	14.708499	54.267685	29.637598	2.4366622	5.1111073	0.055872351	0.23003766	3.0084426	2.86061	2.6627109	2.0033534	1.828123	1.1049311	0.94966197	0.47816193	0.4788653	0.23604259	0.18994801	0.089371555	0.031217277	0.009937301	0	0	341.375	464.25	185.875	261.25	136.25	199.75	107.125	179.25	81.875	160.375	60.5	122	30	64.25	7.625	31.75	0.5	0.5	1.8708287	2	2.2912879	1.5	1.5	0.5	2.0615528	0.70710677	0.70710677	1.118034	-1.9500402	-2.1626208	-1.9458994	-2.1466377	-1.9450972	-2.1210837	-5.6666646	-5.4193163	-5.6168437	-5.3647571	-5.5434451	-5.3303561	1.2331665	1.1698717	316.75	170.875	432	198.875	306.375	141.75	127.375	54.875	52.75	21.375	18.25	7.75	3	0.75	0	0	0.40000001	0.11138923	0.17036173	0.043235704	0.77455592	1.1539232	0.77486062	1.1115481	0.9028483	1.2038478	1.068365	1.4218197	1.2720863	1.6339142	1.4334673	1.7205881	1.0844188	1.1415124	2.668174	0.51193792	0.50217342	0.57301962	0.70983303	1.9471911	1.0085692	3.0087571	1.4739681	3.6416967	1.6358693	3.9495811	2.195617	4.3131318	2.7215586	5.1684556	0	0	1.2455982	1.2708062	329.05875	292.4325	409.875	371.625	901.375	679.375	615	343.25	337.25	160.625	135.75	58.375	54.5	22.25	18.25	7.75	3	0.75	0	0	584.625	508.5	183	144.375	30.875	18.875	8.375	3.5	1.75	0.875	0	0	0	0	178.20799	152.149	204	150	8	14	42	50
"3,3'-thiodipropionic acid"	3-methoxybenzoic acid	No	OP	S(CCC(=O)O)CCC(=O)O	O=C(O)c1cc(OC)ccc1	2.4073458	2.1607454	-54976.996	-48327.379	-238914.28	-217159.03	-202.2048	-105.00012	-9.0167398	-9.3951397	9.0167398	9.3951397	0.22254001	-0.50316	23.33593	21.820345	365.41269	332.83936	365.41269	332.83936	0	1	0	1	2	0	3	0	4	3	0	6	21	19	4	2	8	5	11	11	5	7	35.509609	27.955736	1.6909338	1.4713545	6	8	0	0	0	10	8	0	0	0	4	3	0	1	0	2.9224656	2.3716021	-2.4787278	-2.2502959	-0.51662642	-0.62943429	0.4485645	0.64335066	2.5097871	2.2220354	-2.4773335	-2.2509913	-0.47954595	-0.55103028	0.39451656	0.71053165	2.5516443	2.3467748	-2.2017922	-1.9672123	-0.30412439	-0.42657	0.58353126	0.80596524	2.8067472	2.5173752	15.12807	11.619656	6	2	0.60000002	0.18181819	0	6	20	19	2	1	10	11	6	2	6	2	0.60000002	0.18181819	18	12	0	0	8.6902342	8.2675848	6.7640958	6.0731111	3.8284271	4.809401	3.9831276	5.5604777	5.1258979	5.236382	4.2946196	3.1114707	1.7071068	2.0713673	1.8164966	2.9663265	0	0	0	0	1.1562563	1.0630498	0.88110071	0.76807731	8	6	-43.740486	12.824686	6.7277756	5.3133817	-64.375427	-15.592318	-63.985783	-3.8112648	0.000232549	0.000249591	0	0	4.43E+08	5.04E+11	-2.001792	-4.885263	4.43E+08	5.04E+11	-21.606573	-9.6909275	1.7515563	3.3902967	13.116953	16.627472	11.76573	7.932023	0.38964272	11.781053	-0.74953979	-0.78871047	-0.47000799	-0.46836436	0.090191253	0.071942084	2.0966742	2.054704	-0.87473977	-0.88700759	-0.39955536	-0.39612186	0.083001055	0.15877338	2.142365	2.1763473	-0.49396566	-0.48330703	-0.2347647	-0.21785948	0.22059856	0.18108861	2.3676488	2.3372076	0.10061351	0.019178271	5.781702	3.2094586	9.1913824	5.9829812	3.5506637	3.1417384	-0.43859327	1.0063033	-0.24895953	1.2851322	-0.6857931	-1.5992471	0	0	1.9090322	4.400394	4.184422	4.0868974	-1.9831018	-0.99604809	4.6206975	4.5985265	14	14	1.0896726	1.0261482	5.7037544	3.2989113	11	9.090909	6.6942148	4.1326532	10	2.5	10.68309	6.5231295	6.4808183	2.8546913	9.654047	1.6685418	6.2941055	1.6928656	4	3	2	1	0	0	0.029999999	1.576	-0.33794001	-1.40466	3.4194822	2.1354787	-56001.145	-48484.105	-239364.28	-215672.8	-198.6937	-103.76401	-9.9994898	-9.2091799	9.9994898	9.2091799	0.71140999	-0.56172001	4.2189078	4.0819883	0	0.16724233	0.31464759	0.93004197	0.68898523	0	6	0	1	6	2	0	0	1.3525467	1.0925919	-1.3525467	-1.0925919	0.19250548	0.26662898	0.24490669	0.31840932	72.880463	27.206198	0	38.316223	0	0	0	0	20.648346	10.324173	29.416998	14.708499	0	0	0	36.764713	0	12.254904	0	19.760618	0	0	0	27.133842	13.566921	15.535081	10.271297	0.49974865	0.7009362	0.33677369	0.44585112	0.23017582	0.14587718	0.50025135	0.2990638	0.66322631	0.55414891	0.27007553	0.1531866	92.641083	114.54204	62.429539	72.857834	42.668922	23.838217	92.734268	48.870888	122.94581	90.555092	50.065342	25.032671	0.5	0.5	1	1	3.3069882	2.1592958	-51366.672	-45015.559	-232533.91	-212287.98	-190.58031	-103.70963	-9.3924198	-9.4424	9.3924198	9.4424	-0.24436	-0.53454	1554.7273	893.9718	247.95515	280.77606	1378.8894	614.81659	1482.61	892.35095	914.07343	292.03146	232.73378	600.23785	407.92004	1.7024596	185.37535	163.41292	185.37535	163.41292	4	3	0	0	2.9536805	2.4239707	0	1	0.090909094	0.090909094	0.66900003	1.3934	0	10.999887	15.490929	7.7454643	47.724434	0	85.237579	25.385227	0	27.047791	0	35.383869	0	0	0	70.572739	37.736813	0	32.21954	5.2434282	4.1831598	3.9953301	47.724434	23.862217	0	10.999887	50.770454	25.385227	0	8.4290028	0	0	37.736813	70.572739	49.958057	7.7454643	32.21954	35.383869	2.7309811	2.067975	1.0607556	1.7646123	0.86625725	0.28638485	74.599998	46.529999	0.64681429	0.68403846	4.321928	4.4594316	2.9078338	2.4086046	6.526093	6.6027679	185.37535	163.41292	202.2561	198.09073	154.125	143.125	193.18199	169.26813	0	2.503756	0	0	86.946716	109.55946	29.416998	14.708499	54.267685	29.637598	2.4366622	4.6526527	0.055872351	0.24250837	3.0084426	2.9091244	2.6627109	2.2161102	1.828123	1.3343885	0.94966197	0.53487939	0.4788653	0.20117687	0.18994801	0.053149614	0.031217277	0.002084447	0	0	341.375	423.875	185.875	243.25	136.25	182.875	107.125	156.125	81.875	125.75	60.5	93	30	51.5	7.625	28.5	0.5	6.5192022	1.8708287	0.5	2.2912879	6.5	1.5	0.5	2.0615528	0.70710677	0.70710677	0.86602539	-1.9500402	-2.1148362	-1.9458994	-2.1107414	-1.9450972	-2.1074567	-5.6666646	-5.2262897	-5.6168437	-5.2119718	-5.5434451	-4.9579058	1.2331665	1.1783911	316.75	196.75	432	261.125	306.375	170.75	127.375	56.25	52.75	17.25	18.25	4.5	3	0.25	0	0	0.40000001	0.099111415	0.17036173	0.028823059	0.77455592	0.71256977	0.77486062	0.6711812	0.9028483	0.85984683	1.068365	0.99331605	1.2720863	1.0828745	1.4334673	0.97747338	1.0844188	0.56085849	2.668174	0.28942308	0.50217342	0.50524002	0.70983303	1.1552228	1.0085692	1.7107339	1.4739681	2.5303166	1.6358693	3.8264737	2.195617	5.054924	2.7215586	5.6704912	0	0	1.2455982	1.2664098	329.05875	296.80362	409.875	375.875	901.375	713	615	403.375	337.25	187.375	135.75	59.875	54.5	18.125	18.25	4.5	3	0.25	0	0	584.625	516.25	183	142.25	30.875	16.625	8.375	3.625	1.75	0.875	0	0	0	0	178.20799	152.149	204	156	8	13	42	50
"3,3'-thiodipropionic acid"	4-methoxybenzoic acid	No	OP	S(CCC(=O)O)CCC(=O)O	O=C(O)c1ccc(OC)cc1	2.4073458	3.5508871	-54976.996	-48328.68	-238914.28	-215069.89	-202.2048	-106.62489	-9.0167398	-9.4773397	9.0167398	9.4773397	0.22254001	-0.40463999	23.33593	21.820345	365.41269	333.41901	365.41269	333.41901	0	1	0	1	2	0	3	0	4	3	0	6	21	19	4	2	8	5	11	11	5	7	35.509609	27.955736	1.6909338	1.4713545	6	8	0	0	0	10	8	0	0	0	4	3	0	1	0	2.9224656	2.2813592	-2.4787278	-2.2500479	-0.51662642	-0.63945007	0.4485645	0.65272903	2.5097871	2.2176831	-2.4773335	-2.2489605	-0.47954595	-0.53807992	0.39451656	0.69683492	2.5516443	2.3462913	-2.2017922	-1.9663763	-0.30412439	-0.41864678	0.58353126	0.80024457	2.8067472	2.5146284	15.12807	11.619656	6	2	0.60000002	0.18181819	0	6	20	19	2	1	10	11	6	2	6	2	0.60000002	0.18181819	18	12	0	0	8.6902342	8.2675848	6.7640958	6.0731111	3.8284271	4.809401	3.9831276	5.5604777	5.1258979	5.236382	4.2946196	3.1114707	1.7071068	2.0713673	1.8164966	2.9663265	0	0	0	0	1.1562563	1.0584278	0.88110071	0.76807731	8	7	-43.740486	16.575975	6.7277756	5.4562054	-64.375427	-11.712344	-63.985783	0.070090547	0.000232549	0.000192666	0	0	4.43E+08	1.32E+09	-2.001792	-6.1862235	4.43E+08	1.32E+09	-21.606573	-9.4307775	1.7515563	3.3286722	13.116953	16.637571	11.76573	7.7208147	0.38964272	11.782434	-0.74953979	-0.78913039	-0.47000799	-0.45096987	0.090191253	0.083411135	2.0966742	2.0495265	-0.87473977	-0.88680965	-0.39955536	-0.34336516	0.083001055	0.16445385	2.142365	2.1731272	-0.49396566	-0.48339725	-0.2347647	-0.21605732	0.22059856	0.19305076	2.3676488	2.3327622	0.10061351	0.012564219	5.781702	3.2090039	9.1913824	6.0659175	3.5506637	3.267777	-0.43859327	0.97750384	-0.24895953	1.2700218	-0.6857931	-1.586045	0	0	1.9090322	4.4141722	4.184422	4.0887475	-1.9831018	-0.99350101	4.6206975	4.8156781	14	14	1.0896726	1.0399863	5.7037544	3.0023496	11	9.090909	6.6942148	4.1326532	10	2.5	10.68309	6.5231295	6.4808183	2.8546913	9.654047	1.6685418	6.2941055	1.6928656	4	3	2	1	0	0	0.029999999	1.539	-0.33794001	-1.40466	3.4194822	3.3272574	-56001.145	-48485.883	-239364.28	-213863.75	-198.6937	-105.30401	-9.9994898	-9.2849903	9.9994898	9.2849903	0.71140999	-0.49022999	4.2189078	4.0819883	0	0.16724233	0.14800239	0.93004197	0.85513669	0	6	0	1	6	2	0	0	1.3525467	1.0896252	-1.3525467	-1.0896252	0.19250548	0.26728249	0.24490669	0.31929502	72.880463	27.206198	0	38.316223	0	0	0	0	20.648346	10.324173	29.416998	14.708499	0	0	0	49.019615	0	0	0	19.760618	0	0	0	27.133842	13.566921	15.535081	10.271297	0.49974865	0.7009362	0.33677369	0.44585112	0.23017582	0.14587718	0.50025135	0.2990638	0.66322631	0.55414891	0.27007553	0.1531866	92.641083	114.54204	62.429539	72.857834	42.668922	23.838217	92.734268	48.870888	122.94581	90.555092	50.065342	25.032671	0.5	0.42857143	1	0.75	3.3069882	3.3044326	-51366.672	-45016.66	-232533.91	-210358.31	-190.58031	-104.63957	-9.3924198	-9.5180998	9.3924198	9.5180998	-0.24436	-0.45664001	1554.7273	1021.3279	247.95515	150.92209	1378.8894	872.00629	1482.61	1019.7274	914.07343	251.43427	232.73378	768.27417	407.92004	1.6194813	185.37535	163.41292	185.37535	163.41292	4	4	0	0	2.9536805	2.5908844	0	1	0.090909094	0.72727275	0.66900003	1.3934	0	10.999887	15.490929	7.7454643	47.724434	0	85.237579	25.385227	0	27.047791	0	35.383869	0	0	0	70.572739	37.736813	0	32.21954	5.2434282	4.1831598	3.9953301	47.724434	23.862217	0	10.999887	50.770454	25.385227	0	8.4290028	0	0	37.736813	70.572739	49.958057	7.7454643	32.21954	35.383869	2.7309811	2.554352	1.0607556	1.3203362	0.86625725	0.28631788	74.599998	46.529999	0.64681429	0.68403846	4.321928	4.4594316	2.9078338	2.5410447	6.526093	6.5738969	185.37535	163.41292	202.2561	198.09073	154.125	143.75	193.18199	168.82259	0	2.503756	0	0	86.946716	109.55946	29.416998	14.708499	54.267685	29.637598	2.4366622	5.2732921	0.055872351	0.23011217	3.0084426	2.9489603	2.6627109	2.304764	1.828123	1.3859372	0.94966197	0.54140872	0.4788653	0.19918504	0.18994801	0.055058561	0.031217277	0.002110697	0	0	341.375	426.75	185.875	246.25	136.25	185.25	107.125	157.5	81.875	131	60.5	95	30	59.75	7.625	34.375	0.5	6.5	1.8708287	0.5	2.2912879	6.5192022	1.5	0.5	2.0615528	1.118034	0.70710677	1.2247449	-1.9500402	-2.1016572	-1.9458994	-2.0780852	-1.9450972	-2.0722976	-5.6666646	-5.3577099	-5.6168437	-5.27703	-5.5434451	-4.9581866	1.2331665	1.1770983	316.75	212.125	432	273.875	306.375	179.5	127.375	55.375	52.75	16.875	18.25	4.875	3	0.25	0	0	0.40000001	0.096491225	0.17036173	0.031746034	0.77455592	0.92673951	0.77486062	0.93176979	0.9028483	1.1992441	1.068365	1.4596764	1.2720863	1.7185616	1.4334673	1.2064549	1.0844188	0.53066885	2.668174	0.41722259	0.50217342	0.61663437	0.70983303	1.4657971	1.0085692	2.1147196	1.4739681	3.1490932	1.6358693	4.119379	2.195617	5.5440536	2.7215586	5.786396	0	0	1.2455982	1.265407	329.05875	295.35953	409.875	373.75	901.375	733	615	425.375	337.25	194.5	135.75	59.5	54.5	17.875	18.25	5	3	0.25	0	0	584.625	520.875	183	151.5	30.875	15	8.375	4.125	1.75	1	0	0.125	0	0	178.20799	152.149	204	162	8	13	42	50
"3,3'-thiodipropionic acid"	2-methylbenzoic acid	Yes	OP	S(CCC(=O)O)CCC(=O)O	O=C(O)c1c(C)cccc1	2.4073458	2.0754995	-54976.996	-40947.34	-238914.28	-183842.44	-202.2048	-74.286819	-9.0167398	-9.7182503	9.0167398	9.7182503	0.22254001	-0.42807001	23.33593	21.018345	365.41269	310.29349	365.41269	310.29349	0	1	0	1	2	0	3	0	4	2	0	6	21	18	4	2	8	4	11	10	5	7	35.509609	25.058651	1.6909338	1.3921472	6	8	0	0	0	10	8	0	0	0	4	2	0	1	0	2.9224656	2.4522195	-2.4787278	-2.2797725	-0.51662642	-0.56033242	0.4485645	0.61995232	2.5097871	2.2670164	-2.4773335	-2.1894598	-0.47954595	-0.46596941	0.39451656	0.70075631	2.5516443	2.3782842	-2.2017922	-1.9935818	-0.30412439	-0.41206786	0.58353126	0.75466013	2.8067472	2.5643148	15.12807	9.7036562	6	1	0.60000002	0.1	0	6	20	18	2	1	10	10	6	2	6	1	0.60000002	0.1	18	11	0	0	8.6902342	7.5604777	6.7640958	5.6648631	3.8284271	4.809401	3.9831276	5.5604777	5.1258979	4.7152143	4.2946196	3.0050812	1.7071068	2.5773504	1.8164966	3.5605135	0	0	0	0	1.1562563	1.0085185	0.88110071	0.72640705	8	5	-43.740486	19.987438	6.7277756	4.0141187	-64.375427	-7.3988876	-63.985783	6.5214858	0.000232549	2.79E-05	0	0	4.43E+08	3.45E+11	-2.001792	-2.6635847	4.43E+08	3.45E+11	-21.606573	-8.4712286	1.7515563	3.1056345	13.116953	16.3368	11.76573	6.3461704	0.38964272	13.920373	-0.74953979	-0.75107515	-0.47000799	-0.3916522	0.090191253	0.089873739	2.0966742	2.0788174	-0.87473977	-0.85420024	-0.39955536	-0.27715388	0.083001055	0.16344237	2.142365	2.1849043	-0.49396566	-0.47890645	-0.2347647	-0.20201433	0.22059856	0.19390401	2.3676488	2.3655367	0.10061351	0.024352735	5.781702	2.2959795	9.1913824	4.9241247	3.5506637	2.0987177	-0.43859327	1.5691592	-0.24895953	1.8346711	-0.6857931	-1.8587286	0	0	1.9090322	4.2130008	4.184422	3.881639	-1.9831018	-0.99526489	4.6206975	4.6773944	14	14	1.0896726	1.0305265	5.7037544	3.191117	11	8.1000004	6.6942148	3.4082839	10	1.9911112	10.68309	5.5951948	6.4808183	2.2441437	9.654047	1.2599444	6.2941055	1.2556422	4	2	2	1	0	0	0.029999999	1.8789999	-0.33794001	-1.8282	3.4194822	2.0656672	-56001.145	-41061.328	-239364.28	-182549.69	-198.6937	-70.775902	-9.9994898	-9.61905	9.9994898	9.61905	0.71140999	-0.42188999	4.2189078	3.9064074	0	0.16724233	0.34902626	0.93004197	0.65637058	0	6	0	1	6	1	0	0	1.3525467	0.8926658	-1.3525467	-0.8926658	0.19250548	0.32653949	0.24490669	0.36685961	72.880463	15.004698	0	17.061544	0	0	0	0	20.648346	10.324173	29.416998	14.708499	0	0	0	33.211121	0	36.764713	0	19.760618	0	0	0	27.133842	13.566921	15.535081	7.7675405	0.49974865	0.68757242	0.33677369	0.6152603	0.23017582	0.14375429	0.50025135	0.31242761	0.66322631	0.3847397	0.27007553	0.16867331	92.641083	102.04208	62.429539	91.310295	42.668922	21.334461	92.734268	46.367134	122.94581	57.098915	50.065342	25.032671	0.5	0.40000001	1	0.66666669	3.3069882	1.8891366	-51366.672	-38253.258	-232533.91	-179469.69	-190.58031	-73.368767	-9.3924198	-9.7938099	9.3924198	9.7938099	-0.24436	-0.37024	1554.7273	639.83118	247.95515	222.7169	1378.8894	418.83618	1482.61	638.10931	914.07343	279.03186	232.73378	359.04367	407.92004	1.7556747	185.37535	148.40921	185.37535	148.40921	4	3	0	0	2.9536805	2.1678233	0	1	0.090909094	0	0.66900003	1.69322	0	0	15.490929	7.7454643	47.724434	0	85.237579	25.385227	0	30.233366	0	0	0	0	0	70.572739	37.736813	0	32.21954	33.326015	4.1831598	3.8138299	47.724434	23.862217	0	0	50.770454	25.385227	0	6.37115	0	0	37.736813	70.572739	49.958057	7.7454643	32.21954	33.326015	2.7309811	1.8932508	1.0607556	1.6978197	0.86625725	0.29544866	74.599998	37.299999	0.64681429	0.72192812	4.321928	4.321928	2.9078338	2.1508632	6.526093	6.3392239	185.37535	148.40921	202.2561	187.42935	154.125	135	193.18199	157.06467	0	0	0	0	86.946716	97.059509	29.416998	14.708499	54.267685	27.133842	2.4366622	5.5805168	0.055872351	0.35614181	3.0084426	2.9065828	2.6627109	2.1691134	1.828123	1.0694467	0.94966197	0.3900691	0.4788653	0.15779102	0.18994801	0.047549129	0.031217277	0.004625205	0	0	341.375	435.875	185.875	246	136.25	183.125	107.125	158.75	81.875	128.25	60.5	100.75	30	51.875	7.625	24.625	0.5	6.5954528	1.8708287	1.118034	2.2912879	6.5	1.5	0.5	2.0615528	0.70710677	0.70710677	0.5	-1.9500402	-2.0997777	-1.9458994	-2.0973504	-1.9450972	-2.0967	-5.6666646	-5.3786516	-5.6168437	-5.3726673	-5.5434451	-5.1760702	1.2331665	1.1370149	316.75	156.375	432	206.625	306.375	118.625	127.375	37.875	52.75	13.375	18.25	4.125	3	0.5	0	0	0.40000001	0.079180889	0.17036173	0.026771653	0.77455592	1.176206	0.77486062	1.0688057	0.9028483	1.1692849	1.068365	1.4372983	1.2720863	1.7653873	1.4334673	1.8103273	1.0844188	0.85320377	2.668174	0.083212785	0.50217342	0.55269569	0.70983303	1.9401083	1.0085692	3.12429	1.4739681	4.0044117	1.6358693	4.4140959	2.195617	5.0327959	2.7215586	4.9722948	0	0	1.2455982	1.2842474	329.05875	274.18784	409.875	352.125	901.375	636.875	615	327.375	337.25	135.25	135.75	41.625	54.5	14.5	18.25	4.25	3	0.5	0	0	584.625	480.5	183	120.75	30.875	16.625	8.375	3.75	1.75	1.125	0	0.125	0	0	178.20799	136.14999	204	114	8	12	42	46
"3,3'-thiodipropionic acid"	3-methylbenzoic acid	No	OP	S(CCC(=O)O)CCC(=O)O	O=C(O)c1cc(C)ccc1	2.4073458	2.3457303	-54976.996	-40948.426	-238914.28	-180549.94	-202.2048	-75.372688	-9.0167398	-9.7344103	9.0167398	9.7344103	0.22254001	-0.41685	23.33593	21.018345	365.41269	317.61407	365.41269	317.61407	0	1	0	1	2	0	3	0	4	2	0	6	21	18	4	2	8	4	11	10	5	7	35.509609	25.058651	1.6909338	1.3921472	6	8	0	0	0	10	8	0	0	0	4	2	0	1	0	2.9224656	2.3725212	-2.4787278	-2.2788603	-0.51662642	-0.58781713	0.4485645	0.63755804	2.5097871	2.2490211	-2.4773335	-2.1679499	-0.47954595	-0.49177468	0.39451656	0.69904935	2.5516443	2.3768134	-2.2017922	-1.9890242	-0.30412439	-0.41819134	0.58353126	0.77312249	2.8067472	2.5513504	15.12807	9.7036562	6	1	0.60000002	0.1	0	6	20	18	2	1	10	10	6	2	6	1	0.60000002	0.1	18	11	0	0	8.6902342	7.5604777	6.7640958	5.6648631	3.8284271	4.809401	3.9831276	5.5604777	5.1258979	4.6983771	4.2946196	2.9990981	1.7071068	2.5713673	1.8164966	3.5436769	0	0	0	0	1.1562563	0.9928897	0.88110071	0.72640705	8	5	-43.740486	7.792253	6.7277756	3.9879444	-64.375427	-11.523096	-63.985783	-5.6796594	0.000232549	-1.23E-14	0	0	4.43E+08	8.05E+10	-2.001792	-2.7728186	4.43E+08	8.05E+10	-21.606573	-9.4918451	1.7515563	3.0237281	13.116953	11.097814	11.76573	6.4602399	0.38964272	5.8434367	-0.74953979	-0.75899488	-0.47000799	-0.41007844	0.090191253	0.10367339	2.0966742	2.0669293	-0.87473977	-0.85414499	-0.39955536	-0.29831246	0.083001055	0.1732959	2.142365	2.1786354	-0.49396566	-0.47910434	-0.2347647	-0.21368495	0.22059856	0.20724915	2.3676488	2.3551476	0.10061351	0.017204659	5.781702	2.2947936	9.1913824	4.9187646	3.5506637	2.0916965	-0.43859327	1.5755579	-0.24895953	1.8365581	-0.6857931	-1.85755	0	0	1.9090322	4.2130013	4.184422	3.881639	-1.9831018	-0.99534577	4.6206975	4.6698728	14	14	1.0896726	1.03008	5.7037544	3.2013936	11	8.1000004	6.6942148	3.4082839	10	2.2857144	10.68309	5.5951948	6.4808183	2.2441437	9.654047	1.4463648	6.2941055	1.2556422	4	2	2	1	0	0	0.029999999	1.918	-0.33794001	-1.8282	3.4194822	2.2537937	-56001.145	-41063.898	-239364.28	-179690.89	-198.6937	-73.346039	-9.9994898	-9.6451597	9.9994898	9.6451597	0.71140999	-0.52237999	4.2189078	3.902669	0	0.16724233	0.26179397	0.93004197	0.74254757	0	6	0	1	6	1	0	0	1.3525467	0.89071107	-1.3525467	-0.89071107	0.19250548	0.32697934	0.24490669	0.36767191	72.880463	15.004698	0	17.061544	0	0	0	0	20.648346	10.324173	29.416998	14.708499	0	0	0	45.466026	0	24.509808	0	19.760618	0	0	0	27.133842	13.566921	15.535081	7.7675405	0.49974865	0.68757242	0.33677369	0.6152603	0.23017582	0.14375429	0.50025135	0.31242761	0.66322631	0.3847397	0.27007553	0.16867331	92.641083	102.04208	62.429539	91.310295	42.668922	21.334461	92.734268	46.367134	122.94581	57.098915	50.065342	25.032671	0.5	0.40000001	1	0.66666669	3.3069882	2.2536807	-51366.672	-38255.441	-232533.91	-176494	-190.58031	-75.553513	-9.3924198	-9.8126602	9.3924198	9.8126602	-0.24436	-0.49136001	1554.7273	729.58112	247.95515	190.58623	1378.8894	540.57526	1482.61	728.00079	914.07343	212.19759	232.73378	515.80316	407.92004	1.5804119	185.37535	148.40921	185.37535	148.40921	4	3	0	0	2.9536805	2.3148773	0	1	0.090909094	0	0.66900003	1.69322	0	0	15.490929	7.7454643	47.724434	0	85.237579	25.385227	0	30.233366	0	0	0	0	0	70.572739	37.736813	0	32.21954	33.326015	4.1831598	3.8138299	47.724434	23.862217	0	0	50.770454	25.385227	0	6.37115	0	0	37.736813	70.572739	49.958057	7.7454643	32.21954	33.326015	2.7309811	2.249748	1.0607556	1.4591824	0.86625725	0.29509166	74.599998	37.299999	0.64681429	0.72192812	4.321928	4.321928	2.9078338	2.2245147	6.526093	6.3255587	185.37535	148.40921	202.2561	187.42935	154.125	137.125	193.18199	160.46295	0	0	0	0	86.946716	97.059509	29.416998	14.708499	54.267685	27.133842	2.4366622	5.4185605	0.055872351	0.24381192	3.0084426	2.8977411	2.6627109	2.0171468	1.828123	1.1084774	0.94966197	0.46454155	0.4788653	0.19880664	0.18994801	0.048538003	0.031217277	0.005392788	0	0	341.375	426.125	185.875	243.125	136.25	188.125	107.125	166.625	81.875	148	60.5	105.625	30	55.625	7.625	28.5	0.5	0.5	1.8708287	6.5	2.2912879	6.5192022	1.5	1.118034	2.0615528	0.5	0.70710677	0.70710677	-1.9500402	-2.0585947	-1.9458994	-2.0443769	-1.9450972	-2.033746	-5.6666646	-5.2037349	-5.6168437	-5.1845617	-5.5434451	-5.1748896	1.2331665	1.1645131	316.75	179	432	214.125	306.375	140.375	127.375	46.75	52.75	17.25	18.25	3.875	3	0.625	0	0	0.40000001	0.095016614	0.17036173	0.023255814	0.77455592	1.2504904	0.77486062	1.1990354	0.9028483	1.3696629	1.068365	1.6648248	1.2720863	1.8764578	1.4334673	1.6103327	1.0844188	0.91204768	2.668174	0.55457705	0.50217342	0.66302377	0.70983303	2.1146455	1.0085692	3.0531223	1.4739681	3.6885462	1.6358693	4.0723929	2.195617	5.2195187	2.7215586	5.391602	0	0	1.2455982	1.2614437	329.05875	284.19815	409.875	358.5	901.375	662.5	615	344	337.25	155.25	135.75	50.625	54.5	17.875	18.25	3.875	3	0.625	0	0	584.625	483.5	183	129.875	30.875	14.875	8.375	3.875	1.75	0.625	0	0	0	0	178.20799	136.14999	204	117	8	11	42	46
"3,3'-thiodipropionic acid"	4-methylbenzoic acid	No	OP	S(CCC(=O)O)CCC(=O)O	O=C(O)c1ccc(C)cc1	2.4073458	2.7964301	-54976.996	-40948.895	-238914.28	-179797.78	-202.2048	-75.838829	-9.0167398	-9.8258801	9.0167398	9.8258801	0.22254001	-0.46404999	23.33593	21.018345	365.41269	320.60037	365.41269	320.60037	0	1	0	1	2	0	3	0	4	2	0	6	21	18	4	2	8	4	11	10	5	7	35.509609	25.058651	1.6909338	1.3921472	6	8	0	0	0	10	8	0	0	0	4	2	0	1	0	2.9224656	2.3101141	-2.4787278	-2.27864	-0.51662642	-0.60994148	0.4485645	0.6534192	2.5097871	2.2438807	-2.4773335	-2.1616442	-0.47954595	-0.51458442	0.39451656	0.71033216	2.5516443	2.3764119	-2.2017922	-1.9878585	-0.30412439	-0.42967278	0.58353126	0.79046726	2.8067472	2.5476093	15.12807	9.7036562	6	1	0.60000002	0.1	0	6	20	18	2	1	10	10	6	2	6	1	0.60000002	0.1	18	11	0	0	8.6902342	7.5604777	6.7640958	5.6648631	3.8284271	4.809401	3.9831276	5.5604777	5.1258979	4.6983771	4.2946196	2.9990981	1.7071068	2.5713673	1.8164966	3.5436769	0	0	0	0	1.1562563	0.99926603	0.88110071	0.72640705	8	6	-43.740486	7.6625547	6.7277756	4.0178943	-64.375427	-11.703471	-63.985783	-5.8218293	0.000232549	4.68E-14	0	0	4.43E+08	1.30E+10	-2.001792	-2.8278949	4.43E+08	1.30E+10	-21.606573	-9.5515213	1.7515563	2.993613	13.116953	11.088458	11.76573	6.4728765	0.38964272	5.8816419	-0.74953979	-0.76092237	-0.47000799	-0.42253673	0.090191253	0.10562832	2.0966742	2.061069	-0.87473977	-0.8541218	-0.39955536	-0.30489099	0.083001055	0.17916173	2.142365	2.1751938	-0.49396566	-0.47876453	-0.2347647	-0.22336918	0.22059856	0.21619597	2.3676488	2.349946	0.10061351	0.014920024	5.781702	2.2947257	9.1913824	4.9204535	3.5506637	2.0932884	-0.43859327	1.5752028	-0.24895953	1.8361248	-0.6857931	-1.8569556	0	0	1.9090322	4.2130013	4.184422	3.881639	-1.9831018	-0.99534994	4.6206975	4.6694822	14	14	1.0896726	1.030057	5.7037544	3.2019267	11	8.1000004	6.6942148	3.4082839	10	2.2857144	10.68309	5.5951948	6.4808183	2.2441437	9.654047	1.4463648	6.2941055	1.2556422	4	2	2	1	0	0	0.029999999	1.881	-0.33794001	-1.8282	3.4194822	2.3255525	-56001.145	-41064.078	-239364.28	-178928.86	-198.6937	-73.524628	-9.9994898	-9.7383804	9.9994898	9.7383804	0.71140999	-0.59603	4.2189078	3.902669	0	0.16724233	0.17459813	0.93004197	0.8294971	0	6	0	1	6	1	0	0	1.3525467	0.89049762	-1.3525467	-0.89049762	0.19250548	0.32704854	0.24490669	0.36776012	72.880463	15.004698	0	17.061544	0	0	0	0	20.648346	10.324173	29.416998	14.708499	0	0	0	43.257484	0	26.718348	0	19.760618	0	0	0	27.133842	13.566921	15.535081	7.7675405	0.49974865	0.68757242	0.33677369	0.6152603	0.23017582	0.14375429	0.50025135	0.31242761	0.66322631	0.3847397	0.27007553	0.16867331	92.641083	102.04208	62.429539	91.310295	42.668922	21.334461	92.734268	46.367134	122.94581	57.098915	50.065342	25.032671	0.5	0.5	1	1	3.3069882	2.6035209	-51366.672	-38255.641	-232533.91	-175803.05	-190.58031	-75.754318	-9.3924198	-9.8654499	9.3924198	9.8654499	-0.24436	-0.52181	1554.7273	773.37054	247.95515	134.75313	1378.8894	640.19769	1482.61	771.79022	914.07343	252.89268	232.73378	518.8974	407.92004	1.5804119	185.37535	148.40921	185.37535	148.40921	4	3	0	0	2.9536805	2.3833344	0	1	0.090909094	0	0.66900003	1.69322	0	0	15.490929	7.7454643	47.724434	0	85.237579	25.385227	0	30.233366	0	0	0	0	0	70.572739	37.736813	0	32.21954	33.326015	4.1831598	3.8138299	47.724434	23.862217	0	0	50.770454	25.385227	0	6.37115	0	0	37.736813	70.572739	49.958057	7.7454643	32.21954	33.326015	2.7309811	2.4158368	1.0607556	1.2841228	0.86625725	0.29508856	74.599998	37.299999	0.64681429	0.72192812	4.321928	4.321928	2.9078338	2.3442218	6.526093	6.3056221	185.37535	148.40921	202.2561	187.42935	154.125	136.25	193.18199	159.22061	0	0	0	0	86.946716	97.059509	29.416998	14.708499	54.267685	27.133842	2.4366622	5.8408322	0.055872351	0.2500667	3.0084426	2.9188821	2.6627109	2.0845656	1.828123	1.1145234	0.94966197	0.45748779	0.4788653	0.19994889	0.18994801	0.043704011	0.031217277	0.007484135	0	0	341.375	432.375	185.875	246.25	136.25	187.75	107.125	165.625	81.875	146.875	60.5	107.5	30	59.75	7.625	30.25	0.5	0.5	1.8708287	6.5	2.2912879	6.5192022	1.5	1	2.0615528	0.5	0.70710677	1.118034	-1.9500402	-2.0467517	-1.9458994	-2.0392938	-1.9450972	-2.0254707	-5.6666646	-5.25459	-5.6168437	-5.2545552	-5.5434451	-5.1517811	1.2331665	1.1657606	316.75	186.75	432	220.75	306.375	140.5	127.375	46.625	52.75	16.875	18.25	3.25	3	0.875	0	0	0.40000001	0.095872171	0.17036173	0.020377358	0.77455592	1.2561911	0.77486062	1.2327484	0.9028483	1.5230179	1.068365	1.818468	1.2720863	2.0462432	1.4334673	1.5046934	1.0844188	0.83231711	2.668174	0.59155208	0.50217342	0.71614516	0.70983303	2.1535623	1.0085692	3.2272201	1.4739681	3.9904416	1.6358693	4.3184867	2.195617	5.2282104	2.7215586	5.6099572	0	0	1.2455982	1.2577461	329.05875	283.44354	409.875	356.5	901.375	671.125	615	351.5	337.25	154.625	135.75	50.375	54.5	18	18.25	3.375	3	0.875	0	0	584.625	484.375	183	130.75	30.875	14.125	8.375	3.75	1.75	1.125	0	0.125	0	0	178.20799	136.14999	204	120	8	11	42	46
"3,3'-thiodipropionic acid"	2-nitrobenzamide	No	OP	S(CCC(=O)O)CCC(=O)O	O=[N+]([O-])c1c(C(=O)N)cccc1	2.4073458	6.6256027	-54976.996	-54203.668	-238914.28	-251577.67	-202.2048	-6.9549298	-9.0167398	-10.74602	9.0167398	10.74602	0.22254001	-1.1318901	23.33593	20.926758	365.41269	322.53464	365.41269	322.53464	0	1	0	1	2	0	3	0	4	1	0	6	21	18	4	1	8	2	11	12	5	7	35.509609	33.142502	1.6909338	1.8412502	6	7	0	0	0	10	6	0	0	2	4	3	0	1	0	2.9224656	2.5854459	-2.4787278	-2.1676178	-0.51662642	-0.58470666	0.4485645	0.64413494	2.5097871	2.2776952	-2.4773335	-2.4576108	-0.47954595	-0.50321871	0.39451656	0.70968896	2.5516443	2.3234222	-2.2017922	-1.8986244	-0.30412439	-0.43669635	0.58353126	0.78885633	2.8067472	2.5275078	15.12807	8.1132421	6	2	0.60000002	0.16666667	0	6	20	18	2	2	10	12	6	2	6	2	0.60000002	0.16666667	18	10	0	0	8.6902342	9.1378279	6.7640958	6.0587096	3.8284271	3.809401	3.9831276	4.5604777	5.1258979	5.6258979	4.2946196	3.1589048	1.7071068	2.0773504	1.8164966	2.9831634	0	0	0	0	1.1562563	1.1898729	0.88110071	0.86057937	8	5	-43.740486	14.293278	6.7277756	5.4124789	-64.375427	-16.835554	-63.985783	-5.8081474	0.000232549	0.000129204	0	0	4.43E+08	2.29E+09	-2.001792	-3.4751968	4.43E+08	2.29E+09	-21.606573	-17.98315	1.7515563	3.9738874	13.116953	12.146917	11.76573	10.71493	0.38964272	11.027407	-0.74953979	-0.8160646	-0.47000799	-0.44559866	0.090191253	0.090237387	2.0966742	2.1032467	-0.87473977	-1.3703469	-0.39955536	-0.27061343	0.083001055	0.16303998	2.142365	2.1583867	-0.49396566	-0.49122706	-0.2347647	-0.20506467	0.22059856	0.22058716	2.3676488	2.3523178	0.10061351	0.044073656	5.781702	4.7687407	9.1913824	7.1835566	3.5506637	2.3787475	-0.43859327	1.1213793	-0.24895953	1.1213793	-0.6857931	-1.890115	0	0	1.9090322	5.4585238	4.184422	4.2686186	-1.9831018	0	4.6206975	14	14	14	1.0896726	1	5.7037544	0	11	10.083333	6.6942148	4.296875	10	2.4930749	10.68309	6.4012899	6.4808183	2.5998101	9.654047	1.4517874	6.2941055	1.3868449	4	5	2	2	0	0	0.029999999	0.78200001	-0.33794001	-2.4272299	3.4194822	6.4592452	-56001.145	-54342.645	-239364.28	-249873.31	-198.6937	3.5044701	-9.9994898	-10.57882	9.9994898	10.57882	0.71140999	-1.26643	4.2189078	4.1123996	1	0.16724233	0.49915338	0.93004197	0.57900065	0	6	0	1	6	2	0	0	1.3525467	1.308681	-1.3525467	-1.308681	0.19250548	0.21652886	0.24490669	0.27942193	72.880463	12.254904	0	21.089579	0	2.2085397	0	17.238026	20.648346	0	29.416998	19.649082	0	0	0	12.254904	0	24.509808	0	19.760618	0	0	0	27.133842	47.497971	15.535081	6.6511192	0.49974865	0.54823142	0.33677369	0.5565449	0.23017582	0.33148324	0.50025135	0.45176858	0.66322631	0.44345507	0.27007553	0.12028533	92.641083	89.555756	62.429539	90.913803	42.668922	54.14909	92.734268	73.798172	122.94581	72.440132	50.065342	19.649082	0.5	0.40000001	1	0.66666669	3.3069882	6.2563767	-51366.672	-48984.035	-232533.91	-243008.92	-190.58031	-19.508221	-9.3924198	-10.04003	9.3924198	10.04003	-0.24436	-1.21279	1554.7273	851.1109	247.95515	408.85794	1378.8894	474.26108	1482.61	819.10278	914.07343	407.45297	232.73378	407.30618	407.92004	36.351753	185.37535	163.35393	185.37535	163.35393	4	3	0	1	2.9536805	2.2633994	0	1	0.090909094	0.083333336	0.66900003	0.69370002	0	32.897186	15.490929	12.344399	47.724434	0	85.237579	50.935009	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	32.21954	2.7567475	4.1831598	4.1614299	47.724434	30.947832	0	0	50.770454	50.935009	0	3.185575	0	35.653934	37.736813	70.572739	49.958057	5.2587838	32.21954	0	2.7309811	1.9847109	1.0607556	1.6159436	0.86625725	0.41666481	74.599998	88.910004	0.64681429	0.65002245	4.321928	4.5849624	2.9078338	2.2819316	6.526093	6.8899331	185.37535	163.35393	202.2561	193.05133	154.125	139.625	193.18199	166.9099	0	13.566921	0	17.742489	86.946716	76.170105	29.416998	46.880581	54.267685	31.30941	2.4366622	5.0558538	0.055872351	0.123343	3.0084426	2.9921572	2.6627109	2.4681861	1.828123	1.6658821	0.94966197	0.87965935	0.4788653	0.38592207	0.18994801	0.1280261	0.031217277	0.044424273	0	0.010351541	341.375	428.5	185.875	229.875	136.25	165.25	107.125	140	81.875	117.25	60.5	91.75	30	54	7.625	27.625	0.5	1.8708287	1.8708287	0.5	2.2912879	1.5	1.5	0.70710677	2.0615528	0.5	0.70710677	0.5	-1.9500402	-2.2940843	-1.9458994	-2.2879503	-1.9450972	-2.2837274	-5.6666646	-6.5603542	-5.6168437	-6.4750438	-5.5434451	-6.4028258	1.2331665	1.168588	316.75	160.875	432	221.625	306.375	192.75	127.375	84.375	52.75	29.5	18.25	10.25	3	3.75	0	0.875	0.40000001	0.22163388	0.17036173	0.08392857	0.77455592	1.5142655	0.77486062	1.5502462	0.9028483	1.7583662	1.068365	2.0697594	1.2720863	2.3855202	1.4334673	2.4948964	1.0844188	1.5629469	2.668174	0.85627556	0.50217342	0.60167998	0.70983303	1.5141116	1.0085692	2.1461599	1.4739681	2.6936998	1.6358693	3.3766644	2.195617	4.0972476	2.7215586	5.150949	0	4.9618278	1.2455982	1.2784475	329.05875	294.98669	409.875	377.125	901.375	801.875	615	509.625	337.25	278	135.75	108.25	54.5	36.625	18.25	11.75	3	3.75	0	0.875	584.625	641	183	288	30.875	85.25	8.375	23.875	1.75	7.125	0	1.5	0	0	178.20799	166.136	204	188	8	16	42	56
"3,3'-thiodipropionic acid"	3-nitrobenzamide	No	OP	S(CCC(=O)O)CCC(=O)O	O=[N+]([O-])c1cc(C(=O)N)ccc1	2.4073458	1.6988782	-54976.996	-54207.766	-238914.28	-243884.5	-202.2048	-11.21342	-9.0167398	-10.84908	9.0167398	10.84908	0.22254001	-1.3331	23.33593	20.926758	365.41269	323.77954	365.41269	323.77954	0	1	0	1	2	0	3	0	4	1	0	6	21	18	4	1	8	2	11	12	5	7	35.509609	33.142502	1.6909338	1.8412502	6	7	0	0	0	10	6	0	0	2	4	3	0	1	0	2.9224656	2.4419808	-2.4787278	-2.173847	-0.51662642	-0.62150639	0.4485645	0.67570043	2.5097871	2.25317	-2.4773335	-2.4579301	-0.47954595	-0.55475259	0.39451656	0.71831417	2.5516443	2.3223822	-2.2017922	-1.8940754	-0.30412439	-0.46047983	0.58353126	0.82815611	2.8067472	2.5200059	15.12807	8.1132421	6	2	0.60000002	0.16666667	0	6	20	18	2	2	10	12	6	2	6	2	0.60000002	0.16666667	18	10	0	0	8.6902342	9.1378279	6.7640958	6.0587096	3.8284271	3.809401	3.9831276	4.5604777	5.1258979	5.6090608	4.2946196	3.1529217	1.7071068	2.0713673	1.8164966	2.9663265	0	0	0	0	1.1562563	1.1782695	0.88110071	0.86057937	8	6	-43.740486	24.679375	6.7277756	5.3885832	-64.375427	-0.70969123	-63.985783	8.9730453	0.000232549	4.72E-14	0	0	4.43E+08	2.36E+12	-2.001792	-2.6661816	4.43E+08	2.36E+12	-21.606573	-14.872872	1.7515563	3.9061027	13.116953	7.9298868	11.76573	6.411644	0.38964272	9.6827364	-0.74953979	-0.81673664	-0.47000799	-0.45229775	0.090191253	0.10782415	2.0966742	2.0880406	-0.87473977	-1.3703321	-0.39955536	-0.30003044	0.083001055	0.17246847	2.142365	2.1528516	-0.49396566	-0.49124217	-0.2347647	-0.21768905	0.22059856	0.22797954	2.3676488	2.3436308	0.10061351	0	5.781702	4.8324347	9.1913824	7.4588933	3.5506637	2.7959349	-0.43859327	1.0204688	-0.24895953	1.0204688	-0.6857931	-1.8200525	0	0	1.9090322	5.452817	4.184422	4.2678523	-1.9831018	0	4.6206975	14	14	14	1.0896726	1	5.7037544	0	11	10.083333	6.6942148	4.296875	10	2.7777777	10.68309	6.4012899	6.4808183	2.5998101	9.654047	1.6175778	6.2941055	1.3868449	4	5	2	2	0	0	0.029999999	0.82099998	-0.33794001	-2.4272299	3.4194822	4.3118911	-56001.145	-54342.438	-239364.28	-242604.73	-198.6937	3.4693201	-9.9994898	-10.63514	9.9994898	10.63514	0.71140999	-1.46163	4.2189078	4.1086617	1	0.16724233	0.24669982	0.93004197	0.75330019	0	6	0	1	6	2	0	0	1.3525467	1.2539902	-1.3525467	-1.2539902	0.19250548	0.21679081	0.24490669	0.2917538	72.880463	26.718348	0	21.089579	0	0	0	17.238026	20.648346	12.949531	29.416998	6.6995511	0	0	0	12.254904	0	12.254904	0	19.760618	0	0	0	27.133842	47.497971	15.535081	6.6511192	0.49974865	0.54823142	0.33677369	0.48152435	0.23017582	0.33148324	0.50025135	0.45176858	0.66322631	0.51847565	0.27007553	0.12028533	92.641083	89.555756	62.429539	78.658897	42.668922	54.14909	92.734268	73.798172	122.94581	84.69503	50.065342	19.649082	0.5	0.5	1	1	3.3069882	1.7068863	-51366.672	-48986.438	-232533.91	-236079.95	-190.58031	-22.33033	-9.3924198	-10.13313	9.3924198	10.13313	-0.24436	-1.4018	1554.7273	1092.3618	247.95515	269.48547	1378.8894	822.8764	1482.61	1092.3618	914.07343	646.61633	232.73378	445.74557	407.92004	0	185.37535	163.35393	185.37535	163.35393	4	3	0	1	2.9536805	2.5641971	0	1	0.090909094	0.83333331	0.66900003	0.69370002	0	32.897186	15.490929	12.344399	47.724434	0	85.237579	50.935009	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	32.21954	2.7567475	4.1831598	4.1614299	47.724434	30.947832	0	0	50.770454	50.935009	0	3.185575	0	35.653934	37.736813	70.572739	49.958057	5.2587838	32.21954	0	2.7309811	2.1412246	1.0607556	1.5986793	0.86625725	0	74.599998	88.910004	0.64681429	0.65002245	4.321928	4.5849624	2.9078338	2.4735358	6.526093	6.8644905	185.37535	163.35393	202.2561	193.05133	154.125	141	193.18199	166.01479	0	13.566921	0	17.742489	86.946716	76.170105	29.416998	46.880581	54.267685	31.30941	2.4366622	3.694813	0.055872351	0.1511718	3.0084426	3.0448763	2.6627109	2.6669593	1.828123	1.9885854	0.94966197	0.75326246	0.4788653	0.33807263	0.18994801	0.13816914	0.031217277	0.053839933	0	0.010915558	341.375	475.625	185.875	274.75	136.25	193.25	107.125	153	81.875	122.875	60.5	99.375	30	74.375	7.625	50.125	0.5	0.5	1.8708287	0.5	2.2912879	0.70710677	1.5	0.5	2.0615528	0.70710677	0.70710677	0.5	-1.9500402	-2.3575728	-1.9458994	-2.3566287	-1.9450972	-2.3411868	-5.6666646	-6.4468808	-5.6168437	-6.4282165	-5.5434451	-6.37819	1.2331665	1.1805631	316.75	194.25	432	262.125	306.375	204.875	127.375	71.375	52.75	27.5	18.25	10.875	3	4.125	0	0.875	0.40000001	0.17464425	0.17036173	0.080065362	0.77455592	0.57567871	0.77486062	0.5267629	0.9028483	0.5408482	1.068365	0.61664093	1.2720863	0.73467475	1.4334673	0.62274456	1.0844188	0.22062442	2.668174	0.32326806	0.50217342	0.50560689	0.70983303	0.78861183	1.0085692	1.1112779	1.4739681	2.2359369	1.6358693	3.1721296	2.195617	4.4620953	2.7215586	4.9775376	0	5.9688025	1.2455982	1.2664576	329.05875	298.47034	409.875	378	901.375	851.875	615	552.25	337.25	288	135.75	93.125	54.5	33.75	18.25	12.25	3	4.125	0	0.875	584.625	657.625	183	290.125	30.875	83.125	8.375	21.75	1.75	6.25	0	1.375	0	0	178.20799	166.136	204	197	8	15	42	56
"3,3'-thiodipropionic acid"	4-nitrobenzamide	Yes	OP	S(CCC(=O)O)CCC(=O)O	O=[N+]([O-])c1ccc(C(=O)N)cc1	2.4073458	4.8000274	-54976.996	-54207.488	-238914.28	-241813.5	-202.2048	-10.93392	-9.0167398	-10.79514	9.0167398	10.79514	0.22254001	-1.4876699	23.33593	20.926758	365.41269	324.35437	365.41269	324.35437	0	1	0	1	2	0	3	0	4	1	0	6	21	18	4	1	8	2	11	12	5	7	35.509609	33.142502	1.6909338	1.8412502	6	7	0	0	0	10	6	0	0	2	4	3	0	1	0	2.9224656	2.3313606	-2.4787278	-2.1757815	-0.51662642	-0.64740723	0.4485645	0.69959992	2.5097871	2.2460606	-2.4773335	-2.4579799	-0.47954595	-0.56862271	0.39451656	0.73025155	2.5516443	2.3220718	-2.2017922	-1.8926876	-0.30412439	-0.48018011	0.58353126	0.85949534	2.8067472	2.5178497	15.12807	8.1132421	6	2	0.60000002	0.16666667	0	6	20	18	2	2	10	12	6	2	6	2	0.60000002	0.16666667	18	10	0	0	8.6902342	9.1378279	6.7640958	6.0587096	3.8284271	3.809401	3.9831276	4.5604777	5.1258979	5.6090608	4.2946196	3.1529217	1.7071068	2.0713673	1.8164966	2.9663265	0	0	0	0	1.1562563	1.1761841	0.88110071	0.86057937	8	7	-43.740486	30.504381	6.7277756	5.3559251	-64.375427	5.5444455	-63.985783	15.26415	0.000232549	9.53E-15	0	0	4.43E+08	7.41E+09	-2.001792	-2.7887733	4.43E+08	7.41E+09	-21.606573	-15.445604	1.7515563	3.9600785	13.116953	7.9010439	11.76573	5.9242277	0.38964272	9.7197046	-0.74953979	-0.81670791	-0.47000799	-0.4464919	0.090191253	0.11016829	2.0966742	2.0816998	-0.87473977	-1.37033	-0.39955536	-0.30069253	0.083001055	0.17799145	2.142365	2.1499765	-0.49396566	-0.49113113	-0.2347647	-0.22696163	0.22059856	0.23406	2.3676488	2.3393211	0.10061351	0	5.781702	4.8434176	9.1913824	7.5103564	3.5506637	2.8808727	-0.43859327	1.0043944	-0.24895953	1.0043944	-0.6857931	-1.8078282	0	0	1.9090322	5.4564285	4.184422	4.2683372	-1.9831018	0	4.6206975	14	14	14	1.0896726	1	5.7037544	0	11	10.083333	6.6942148	4.296875	10	2.7777777	10.68309	6.4012899	6.4808183	2.5998101	9.654047	1.6175778	6.2941055	1.3868449	4	5	2	2	0	0	0.029999999	0.78399998	-0.33794001	-2.4272299	3.4194822	4.4349551	-56001.145	-54344.547	-239364.28	-240511.95	-198.6937	1.3591599	-9.9994898	-10.57996	9.9994898	10.57996	0.71140999	-1.35111	4.2189078	4.1086617	1	0.16724233	0.13974147	0.93004197	0.86025852	0	6	0	1	6	2	0	0	1.3525467	1.2364148	-1.3525467	-1.2364148	0.19250548	0.21931531	0.24490669	0.29590288	72.880463	26.718348	0	21.089579	0	0	0	17.238026	20.648346	12.949531	29.416998	6.6995511	0	0	0	24.509808	0	0	0	19.760618	0	0	0	27.133842	47.497971	15.535081	6.6511192	0.49974865	0.54823142	0.33677369	0.48152435	0.23017582	0.33148324	0.50025135	0.45176858	0.66322631	0.51847565	0.27007553	0.12028533	92.641083	89.555756	62.429539	78.658897	42.668922	54.14909	92.734268	73.798172	122.94581	84.69503	50.065342	19.649082	0.5	0.42857143	1	0.75	3.3069882	4.4665523	-51366.672	-48985.449	-232533.91	-233897.09	-190.58031	-21.339161	-9.3924198	-10.20824	9.3924198	10.20824	-0.24436	-1.60325	1554.7273	1222.7729	247.95515	170.87209	1378.8894	1051.9009	1482.61	1222.7729	914.07343	352.40723	232.73378	870.36572	407.92004	0	185.37535	163.35393	185.37535	163.35393	4	4	0	1	2.9536805	2.7129455	0	1	0.090909094	0.083333336	0.66900003	0.69370002	0	32.897186	15.490929	12.344399	47.724434	0	85.237579	50.935009	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	32.21954	2.7567475	4.1831598	4.1614299	47.724434	30.947832	0	0	50.770454	50.935009	0	3.185575	0	35.653934	37.736813	70.572739	49.958057	5.2587838	32.21954	0	2.7309811	2.401618	1.0607556	1.3493451	0.86625725	0	74.599998	88.910004	0.64681429	0.65002245	4.321928	4.5849624	2.9078338	2.6133058	6.526093	6.8320513	185.37535	163.35393	202.2561	193.05133	154.125	141.25	193.18199	164.69667	0	13.566921	0	17.742489	86.946716	76.170105	29.416998	46.880581	54.267685	31.30941	2.4366622	3.5784836	0.055872351	0.16889441	3.0084426	3.1004405	2.6627109	2.827431	1.828123	2.2697856	0.94966197	0.70395321	0.4788653	0.27885354	0.18994801	0.09179344	0.031217277	0.040896963	0	0.007388825	341.375	465.875	185.875	272.5	136.25	188.875	107.125	143.25	81.875	110.375	60.5	86.625	30	71.375	7.625	52.5	0.5	0.5	1.8708287	0.5	2.2912879	1	1.5	0.5	2.0615528	0.5	0.70710677	0.70710677	-1.9500402	-2.3218033	-1.9458994	-2.3133585	-1.9450972	-2.3071356	-5.6666646	-6.5177035	-5.6168437	-6.3663292	-5.5434451	-6.2670679	1.2331665	1.180208	316.75	196.25	432	284.5	306.375	231.75	127.375	61.625	52.75	22.25	18.25	7	3	2.875	0	0.75	0.40000001	0.1482462	0.17036173	0.05322862	0.77455592	0.46934873	0.77486062	0.40426195	0.9028483	0.34260961	1.068365	0.26820734	1.2720863	0.24410039	1.4334673	0.33411768	1.0844188	0.30066925	2.668174	0.34473112	0.50217342	0.38709337	0.70983303	0.38656434	1.0085692	0.47702849	1.4739681	1.8248966	1.6358693	3.3124638	2.195617	5.7887697	2.7215586	6.4371548	0	6.2822728	1.2455982	1.2640395	329.05875	297.06348	409.875	375.5	901.375	879	615	598.375	337.25	310.875	135.75	80.875	54.5	28	18.25	7.625	3	2.875	0	0.75	584.625	682.75	183	313.875	30.875	79.125	8.375	19.25	1.75	5.75	0	0.625	0	0	178.20799	166.136	204	206	8	15	42	56
"3,3'-thiodipropionic acid"	2-hydroxybenzamide	No	OP	S(CCC(=O)O)CCC(=O)O	O=C(N)c1c(O)cccc1	2.4073458	3.8896804	-54976.996	-42444.27	-238914.28	-186099.22	-202.2048	-62.451	-9.0167398	-9.2981997	9.0167398	9.2981997	0.22254001	-0.26249	23.33593	19.691551	365.41269	304.73099	365.41269	304.73099	0	1	0	1	2	0	3	0	4	2	0	6	21	17	4	2	8	4	11	10	5	6	35.509609	28.183899	1.6909338	1.6578765	6	7	0	0	0	10	7	0	0	1	4	2	0	1	0	2.9224656	2.4522195	-2.4787278	-2.2027767	-0.51662642	-0.65055907	0.4485645	0.69603491	2.5097871	2.2059813	-2.4773335	-2.4557157	-0.47954595	-0.58408511	0.39451656	0.73457515	2.5516443	2.3302615	-2.2017922	-1.8849934	-0.30412439	-0.47917178	0.58353126	0.85186768	2.8067472	2.5167747	15.12807	7.950449	6	1	0.60000002	0.1	0	6	20	17	2	1	10	10	6	2	6	1	0.60000002	0.1	18	10	0	0	8.6902342	7.5604777	6.7640958	5.2422132	3.8284271	3.809401	3.9831276	4.5604777	5.1258979	4.7152143	4.2946196	2.7937562	1.7071068	2.0773504	1.8164966	2.9831634	0	0	0	0	1.1562563	1.0745387	0.88110071	0.77186263	8	5	-43.740486	2.1701744	6.7277756	3.8158994	-64.375427	-18.695351	-63.985783	-14.114732	0.000232549	-9.68E-08	0	0	4.43E+08	6.13E+11	-2.001792	-1.8096623	4.43E+08	6.13E+11	-21.606573	-14.03807	1.7515563	4.2734489	13.116953	10.281421	11.76573	8.1955576	0.38964272	4.5806184	-0.74953979	-0.81692779	-0.47000799	-0.45078516	0.090191253	0.11772886	2.0966742	2.0157318	-0.87473977	-1.3703424	-0.39955536	-0.31586617	0.083001055	0.16726157	2.142365	2.1292465	-0.49396566	-0.43142635	-0.2347647	-0.22720179	0.22059856	0.24721609	2.3676488	2.3062906	0.10061351	0.033031844	5.781702	2.7533557	9.1913824	8.1365528	3.5506637	1.5079808	-0.43859327	0.55775636	-0.24895953	0.54074097	-0.6857931	-1.0849361	0	0	1.9090322	4.4700727	4.184422	3.7937014	-1.9831018	-0.17911328	4.6206975	7.6611552	14	14	1.0896726	1.6000682	5.7037544	0.11766513	11	8.1000004	6.6942148	3.4082839	10	1.9911112	10.68309	5.2554688	6.4808183	2.0894046	9.654047	1.1643749	6.2941055	1.09808	4	3	2	3	0	0	0.029999999	0.53899997	-0.33794001	-1.27505	3.4194822	3.0096235	-56001.145	-42560.477	-239364.28	-185013.75	-198.6937	-61.48032	-9.9994898	-9.22682	9.9994898	9.22682	0.71140999	-0.25106999	4.2189078	3.7460229	0	0.16724233	0.34968573	0.93004197	0.70147949	0	6	0	1	6	1	0	0	1.3525467	1.1908956	-1.3525467	-1.1908956	0.19250548	0.21159612	0.24490669	0.3071546	72.880463	0	0	27.728603	0	0	0	17.238026	20.648346	10.324173	29.416998	12.949531	0	0	0	24.509808	0	24.509808	0	19.760618	0	0	0	27.133842	13.566921	15.535081	14.418659	0.49974865	0.64708531	0.33677369	0.53017259	0.23017582	0.19267774	0.50025135	0.35291472	0.66322631	0.46982741	0.27007553	0.16023697	92.641083	93.986244	62.429539	77.005196	42.668922	27.98558	92.734268	51.259285	122.94581	68.240334	50.065342	23.273705	0.5	0.40000001	1	0.66666669	3.3069882	3.7320609	-51366.672	-38898.391	-232533.91	-181160.22	-190.58031	-60.322788	-9.3924198	-9.3098297	9.3924198	9.3098297	-0.24436	-0.30709001	1554.7273	631.0509	247.95515	215.16501	1378.8894	431.62714	1482.61	615.30969	914.07343	245.57936	232.73378	367.08542	407.92004	18.386112	185.37535	145.24553	185.37535	145.24553	4	3	0	0	2.9536805	2.1451285	0	1	0.090909094	0.80000001	0.66900003	0.49110001	0	58.282413	15.490929	5.2587838	47.724434	0	85.237579	0	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	32.21954	5.2434282	4.1831598	3.6624701	47.724434	23.862217	0	25.385227	50.770454	0	0	8.4290028	0	32.897186	37.736813	70.572739	49.958057	5.2587838	32.21954	0	2.7309811	2.0326231	1.0607556	1.4519049	0.86625725	0.36942244	74.599998	63.32	0.64681429	0.72192812	4.321928	4.321928	2.9078338	2.1508632	6.526093	6.3392239	185.37535	145.24553	202.2561	177.67151	154.125	127.625	193.18199	151.4581	0	13.566921	0	17.742489	86.946716	73.901039	29.416998	12.949531	54.267685	44.876331	2.4366622	4.5806756	0.055872351	0.12456848	3.0084426	3.0559583	2.6627109	2.4315512	1.828123	1.4358132	0.94966197	0.78242755	0.4788653	0.39143828	0.18994801	0.14135075	0.031217277	0.045144577	0	0.010051499	341.375	376.75	185.875	211.125	136.25	154	107.125	135.75	81.875	117.625	60.5	95.25	30	53.125	7.625	23.5	0.5	0.5	1.8708287	0.5	2.2912879	0.70710677	1.5	0.5	2.0615528	0.70710677	0.70710677	0.5	-1.9500402	-2.2211437	-1.9458994	-2.2143619	-1.9450972	-2.207124	-5.6666646	-6.5745268	-5.6168437	-6.5252652	-5.5434451	-6.4645014	1.2331665	1.1542665	316.75	170.375	432	202	306.375	137.5	127.375	64.75	52.75	27.875	18.25	9.75	3	3.375	0	0.875	0.40000001	0.22808442	0.17036173	0.080110498	0.77455592	1.462903	0.77486062	1.3723232	0.9028483	1.568203	1.068365	1.8491687	1.2720863	2.0280559	1.4334673	1.9423763	1.0844188	1.0128306	2.668174	0.58150959	0.50217342	0.67278636	0.70983303	1.6649978	1.0085692	2.3938844	1.4739681	2.7805481	1.6358693	3.0448198	2.195617	3.8510437	2.7215586	5.2324581	0	5.078651	1.2455982	1.2449766	329.05875	269.58337	409.875	335.625	901.375	728.75	615	437.5	337.25	221.375	135.75	91	54.5	35.125	18.25	10.875	3	3.375	0	0.875	584.625	558.375	183	235.5	30.875	83.875	8.375	26.25	1.75	7.25	0	1.125	0	0	178.20799	137.138	204	114	8	12	42	46
"3,3'-thiodipropionic acid"	4-hydroxybenzamide	No	OP	S(CCC(=O)O)CCC(=O)O	O=C(N)c1ccc(O)cc1	2.4073458	2.4667902	-54976.996	-42442.207	-238914.28	-181896.86	-202.2048	-60.39048	-9.0167398	-9.4400101	9.0167398	9.4400101	0.22254001	-0.2448	23.33593	19.691551	365.41269	304.56046	365.41269	304.56046	0	1	0	1	2	0	3	0	4	2	0	6	21	17	4	2	8	4	11	10	5	6	35.509609	28.183899	1.6909338	1.6578765	6	7	0	0	0	10	7	0	0	1	4	2	0	1	0	2.9224656	2.3101141	-2.4787278	-2.201519	-0.51662642	-0.66262192	0.4485645	0.69965345	2.5097871	2.1946325	-2.4773335	-2.4577262	-0.47954595	-0.59936774	0.39451656	0.76334256	2.5516443	2.3288004	-2.2017922	-1.8815364	-0.30412439	-0.48963791	0.58353126	0.8535735	2.8067472	2.5106704	15.12807	7.950449	6	1	0.60000002	0.1	0	6	20	17	2	1	10	10	6	2	6	1	0.60000002	0.1	18	10	0	0	8.6902342	7.5604777	6.7640958	5.2422132	3.8284271	3.809401	3.9831276	4.5604777	5.1258979	4.6983771	4.2946196	2.7877734	1.7071068	2.0713673	1.8164966	2.9663265	0	0	0	0	1.1562563	1.0651495	0.88110071	0.77186263	8	6	-43.740486	1.1548611	6.7277756	3.8026736	-64.375427	-19.90638	-63.985783	-14.8869	0.000232549	-9.10E-15	0	0	4.43E+08	4.59E+09	-2.001792	-1.9877877	4.43E+08	4.59E+09	-21.606573	-16.98628	1.7515563	4.3589072	13.116953	6.0690908	11.76573	7.8801799	0.38964272	5.0194798	-0.74953979	-0.81690359	-0.47000799	-0.46728563	0.090191253	0.1303679	2.0966742	2.0074322	-0.87473977	-1.3703295	-0.39955536	-0.33330122	0.083001055	0.16353467	2.142365	2.1231315	-0.49396566	-0.4320704	-0.2347647	-0.23780872	0.22059856	0.26457673	2.3676488	2.3000646	0.10061351	0	5.781702	2.8099585	9.1913824	8.1847572	3.5506637	1.7553785	-0.43859327	0.51300567	-0.24895953	0.50539142	-0.6857931	-1.0513862	0	0	1.9090322	4.4669895	4.184422	3.7932873	-1.9831018	-0.074717127	4.6206975	8.0928545	14	14	1.0896726	1.3043088	5.7037544	0.046295639	11	8.1000004	6.6942148	3.4082839	10	2.2857144	10.68309	5.2554688	6.4808183	2.0894046	9.654047	1.336655	6.2941055	1.09808	4	3	2	3	0	0	0.029999999	0.54100001	-0.33794001	-1.27505	3.4194822	2.6091383	-56001.145	-42557.301	-239364.28	-181207.13	-198.6937	-58.82032	-9.9994898	-9.2710896	9.9994898	9.2710896	0.71140999	-0.41249999	4.2189078	3.7422845	0	0.16724233	0.17250219	0.93004197	0.82749778	0	6	0	1	6	1	0	0	1.3525467	1.1499745	-1.3525467	-1.1499745	0.19250548	0.21696487	0.24490669	0.31814507	72.880463	2.2085397	0	25.520063	0	0	0	17.238026	20.648346	23.273705	29.416998	0	0	0	0	49.019615	0	0	0	19.760618	0	0	0	27.133842	13.566921	15.535081	14.418659	0.49974865	0.64708531	0.33677369	0.53017259	0.23017582	0.19267774	0.50025135	0.35291472	0.66322631	0.46982741	0.27007553	0.16023697	92.641083	93.986244	62.429539	77.005196	42.668922	27.98558	92.734268	51.259285	122.94581	68.240334	50.065342	23.273705	0.5	0.5	1	1	3.3069882	2.6525288	-51366.672	-38897.949	-232533.91	-176888.45	-190.58031	-59.891529	-9.3924198	-9.4503202	9.3924198	9.4503202	-0.24436	-0.33405	1554.7273	771.78412	247.95515	133.13446	1378.8894	638.64972	1482.61	771.78412	914.07343	232.62904	232.73378	539.15509	407.92004	0	185.37535	145.24553	185.37535	145.24553	4	3	0	0	2.9536805	2.3722968	0	1	0.090909094	0.80000001	0.66900003	0.49110001	0	58.282413	15.490929	5.2587838	47.724434	0	85.237579	0	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	32.21954	5.2434282	4.1831598	3.6624701	47.724434	23.862217	0	25.385227	50.770454	0	0	8.4290028	0	32.897186	37.736813	70.572739	49.958057	5.2587838	32.21954	0	2.7309811	2.2811782	1.0607556	1.3244445	0.86625725	0	74.599998	63.32	0.64681429	0.72192812	4.321928	4.321928	2.9078338	2.3442218	6.526093	6.3056221	185.37535	145.24553	202.2561	177.67151	154.125	128.75	193.18199	151.72018	0	13.566921	0	17.742489	86.946716	73.901039	29.416998	12.949531	54.267685	44.876331	2.4366622	3.1693769	0.055872351	0.14660178	3.0084426	3.1302712	2.6627109	2.7731299	1.828123	1.6676271	0.94966197	0.70472854	0.4788653	0.31393161	0.18994801	0.10489894	0.031217277	0.042204056	0	0.005407197	341.375	385.875	185.875	224.75	136.25	160.625	107.125	130.75	81.875	107.25	60.5	88.375	30	63.875	7.625	36.25	0.5	2.0615528	1.8708287	2.236068	2.2912879	0.5	1.5	0.5	2.0615528	0.5	0.70710677	0.70710677	-1.9500402	-2.0701549	-1.9458994	-2.0639992	-1.9450972	-2.0584099	-5.6666646	-6.2391572	-5.6168437	-6.1932583	-5.5434451	-6.0607018	1.2331665	1.1636132	316.75	182.5	432	226.5	306.375	145.75	127.375	52	52.75	23.625	18.25	8.5	3	3.375	0	0.625	0.40000001	0.18832685	0.17036173	0.070745699	0.77455592	0.4272157	0.77486062	0.44155416	0.9028483	0.49758145	1.068365	0.53041881	1.2720863	0.52117985	1.4334673	0.46271065	1.0844188	0.278988	2.668174	0.59329468	0.50217342	0.40512177	0.70983303	0.67505395	1.0085692	1.2627724	1.4739681	1.8525373	1.6358693	2.6920204	2.195617	4.7330136	2.7215586	5.6137309	0	5.6866541	1.2455982	1.2339022	329.05875	271.29379	409.875	334.75	901.375	765.875	615	486.625	337.25	226.375	135.75	75	54.5	30.25	18.25	9.25	3	3.375	0	0.625	584.625	583.375	183	260.125	30.875	80.625	8.375	23	1.75	6.625	0	0.75	0	0	178.20799	137.138	204	120	8	11	42	46
"3,3'-thiodipropionic acid"	3-fluorobenzamide	No	OP	S(CCC(=O)O)CCC(=O)O	Fc1cc(C(=O)N)ccc1	2.4073458	4.4164662	-54976.996	-45919.102	-238914.28	-185219.08	-202.2048	-60.394169	-9.0167398	-9.8544302	9.0167398	9.8544302	0.22254001	-0.41973001	23.33593	18.779758	365.41269	302.57086	365.41269	302.57086	0	1	0	1	2	0	3	0	4	1	0	6	21	16	4	1	8	2	11	10	5	7	35.509609	28.838741	1.6909338	1.8024213	6	7	0	0	1	10	6	0	0	1	4	1	0	1	0	2.9224656	2.3725212	-2.4787278	-2.1795719	-0.51662642	-0.68838459	0.4485645	0.68023324	2.5097871	2.1964631	-2.4773335	-2.4584787	-0.47954595	-0.51509184	0.39451656	0.77546245	2.5516443	2.2551029	-2.2017922	-1.8710064	-0.30412439	-0.49955964	0.58353126	0.85429859	2.8067472	2.4999037	15.12807	8.0602417	6	1	0.60000002	0.1	0	6	20	16	2	1	10	10	6	2	6	1	0.60000002	0.1	18	9	0	0	8.6902342	7.5604777	6.7640958	5.1729641	3.8284271	3.809401	3.9831276	4.5604777	5.1258979	4.6983771	4.2946196	2.7531488	1.7071068	2.0713673	1.8164966	2.9663265	0	0	0	0	1.1562563	1.1108104	0.88110071	0.80752075	8	5	-43.740486	1.4656918	6.7277756	3.8225718	-64.375427	-17.946651	-63.985783	-13.723841	0.000232549	0.000605328	0	0	4.43E+08	1.47E+10	-2.001792	-1.1501082	4.43E+08	1.47E+10	-21.606573	-11.24796	1.7515563	3.8103621	13.116953	4.6808038	11.76573	7.5559936	0.38964272	4.2228112	-0.74953979	-0.81678796	-0.47000799	-0.44621044	0.090191253	0.073166974	2.0966742	1.9877093	-0.87473977	-1.3703325	-0.39955536	-0.25552505	0.083001055	0.21281806	2.142365	2.0563865	-0.49396566	-0.42886415	-0.2347647	-0.21586189	0.22059856	0.19327648	2.3676488	2.2691174	0.10061351	0.013010414	5.781702	2.3481956	9.1913824	6.7825165	3.5506637	2.1605244	-0.43859327	1.0793904	-0.24895953	1.0793904	-0.6857931	-1.4772167	0	0	1.9090322	4.4066896	4.184422	3.6452587	-1.9831018	0	4.6206975	14	14	14	1.0896726	1	5.7037544	0	11	8.1000004	6.6942148	3.4082839	10	2.2857144	10.68309	5.1411953	6.4808183	2.0375628	9.654047	1.3000227	6.2941055	1.0475509	4	2	2	2	0	0	0.029999999	1.039	-0.33794001	-1.93198	3.4194822	3.6127582	-56001.145	-45854.246	-239364.28	-184585.7	-198.6937	-60.72636	-9.9994898	-9.78195	9.9994898	9.78195	0.71140999	-0.53845	4.2189078	3.6606224	0	0.16724233	0.25841072	0.93004197	0.75827903	0	6	0	1	6	1	0	0	1.3525467	0.98730266	-1.3525467	-0.98730266	0.19250548	0.25279963	0.24490669	0.37056294	72.880463	2.2085397	0	17.061544	0	9.0208454	0	17.238026	20.648346	12.949531	29.416998	0	0	0	0	36.764713	0	12.254904	0	19.760618	0	0	11.908636	27.133842	13.566921	15.535081	6.6511192	0.49974865	0.67716181	0.33677369	0.58117402	0.23017582	0.23009294	0.50025135	0.32283816	0.66322631	0.41882598	0.27007553	0.092745222	92.641083	94.548569	62.429539	81.146294	42.668922	32.126675	92.734268	45.076206	122.94581	58.478485	50.065342	12.949531	0.5	0.40000001	1	0.66666669	3.3069882	4.1265817	-51366.672	-41918.426	-232533.91	-178435.5	-190.58031	-57.612	-9.3924198	-9.90271	9.3924198	9.90271	-0.24436	-0.47849	1554.7273	742.46002	247.95515	190.27182	1378.8894	558.33264	1482.61	736.31555	914.07343	334.21799	232.73378	397.04257	407.92004	11.199457	185.37535	139.62477	185.37535	139.62477	4	3	0	0	2.9536805	2.3100836	0	1	0.090909094	0.1	0.66900003	0.92460001	0	32.897186	15.490929	5.2587838	47.724434	9.1210184	85.237579	0	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	32.21954	14.960114	4.1831598	3.4917901	47.724434	23.862217	0	14.960114	50.770454	9.1210184	0	3.185575	0	32.897186	37.736813	70.572739	49.958057	5.2587838	32.21954	0	2.7309811	2.0998321	1.0607556	1.3622534	0.86625725	0.23951356	74.599998	43.09	0.64681429	0.72192812	4.321928	4.321928	2.9078338	2.2245147	6.526093	6.3255587	185.37535	139.62477	202.2561	172.29155	154.125	125.25	193.18199	149.68489	0	13.566921	0	17.742489	86.946716	86.372002	29.416998	12.949531	54.267685	31.30941	2.4366622	4.9249148	0.055872351	0.14684255	3.0084426	3.0816863	2.6627109	2.5808988	1.828123	1.7375124	0.94966197	0.71154869	0.4788653	0.27687454	0.18994801	0.11850154	0.031217277	0.04018487	0	0.00894129	341.375	349.125	185.875	195.875	136.25	139.125	107.125	116.375	81.875	95.625	60.5	76.125	30	45.625	7.625	25.625	0.5	0.5	1.8708287	0.5	2.2912879	0.70710677	1.5	0.5	2.0615528	0.70710677	0.70710677	0.5	-1.9500402	-2.1330264	-1.9458994	-2.1328228	-1.9450972	-2.1126509	-5.6666646	-6.7033072	-5.6168437	-6.5436726	-5.5434451	-6.3851299	1.2331665	1.1535875	316.75	182.5	432	240.875	306.375	171.875	127.375	54	52.75	19.375	18.25	8.5	3	3.125	0	0.75	0.40000001	0.1868823	0.17036173	0.081632651	0.77455592	1.1817287	0.77486062	1.1879597	0.9028483	1.3527604	1.068365	1.6029252	1.2720863	1.7755625	1.4334673	1.6766498	1.0844188	1.1896778	2.668174	1.0805539	0.50217342	0.77492368	0.70983303	1.2737231	1.0085692	1.7210966	1.4739681	2.9694695	1.6358693	4.2259054	2.195617	4.9202313	2.7215586	5.6075969	0	5.4369473	1.2455982	1.2415198	329.05875	267.61554	409.875	332.25	901.375	726.875	615	466	337.25	238.875	135.75	75.375	54.5	26	18.25	9.5	3	3.125	0	0.75	584.625	544.375	183	225.125	30.875	67	8.375	21.375	1.75	6.625	0	1	0	0	178.20799	139.129	204	117	8	11	42	46
"3,3'-thiodipropionic acid"	4-fluorobenzamide	Yes	OP	S(CCC(=O)O)CCC(=O)O	Fc1ccc(C(=O)N)cc1	2.4073458	3.203939	-54976.996	-45919.805	-238914.28	-184524.64	-202.2048	-61.094421	-9.0167398	-9.86199	9.0167398	9.86199	0.22254001	-0.46634001	23.33593	18.779758	365.41269	303.58441	365.41269	303.58441	0	1	0	1	2	0	3	0	4	1	0	6	21	16	4	1	8	2	11	10	5	7	35.509609	28.838741	1.6909338	1.8024213	6	7	0	0	1	10	6	0	0	1	4	1	0	1	0	2.9224656	2.3101141	-2.4787278	-2.1809549	-0.51662642	-0.64028955	0.4485645	0.70537823	2.5097871	2.1939373	-2.4773335	-2.4582746	-0.47954595	-0.53807992	0.39451656	0.80591482	2.5516443	2.2552028	-2.2017922	-1.870954	-0.30412439	-0.49986199	0.58353126	0.85431087	2.8067472	2.4999866	15.12807	8.0602417	6	1	0.60000002	0.1	0	6	20	16	2	1	10	10	6	2	6	1	0.60000002	0.1	18	9	0	0	8.6902342	7.5604777	6.7640958	5.1729641	3.8284271	3.809401	3.9831276	4.5604777	5.1258979	4.6983771	4.2946196	2.7531488	1.7071068	2.0713673	1.8164966	2.9663265	0	0	0	0	1.1562563	1.118625	0.88110071	0.80752075	8	6	-43.740486	7.1345716	6.7277756	3.7964928	-64.375427	-12.210882	-63.985783	-7.9921207	0.000232549	0.000320187	0	0	4.43E+08	1.98E+09	-2.001792	-1.1568439	4.43E+08	1.98E+09	-21.606573	-11.132439	1.7515563	3.8902905	13.116953	4.6158848	11.76573	7.439589	0.38964272	4.2187614	-0.74953979	-0.81678236	-0.47000799	-0.42274049	0.090191253	0.083852582	2.0966742	1.9866716	-0.87473977	-1.370327	-0.39955536	-0.26386139	0.083001055	0.19742072	2.142365	2.0564928	-0.49396566	-0.42888248	-0.2347647	-0.21605732	0.22059856	0.19305076	2.3676488	2.2691667	0.10061351	0.012737607	5.781702	2.3620028	9.1913824	6.818965	3.5506637	2.2499313	-0.43859327	1.068455	-0.24895953	1.068455	-0.6857931	-1.4678738	0	0	1.9090322	4.4143071	4.184422	3.6462815	-1.9831018	0	4.6206975	14	14	14	1.0896726	1	5.7037544	0	11	8.1000004	6.6942148	3.4082839	10	2.2857144	10.68309	5.1411953	6.4808183	2.0375628	9.654047	1.3000227	6.2941055	1.0475509	4	2	2	2	0	0	0.029999999	1.002	-0.33794001	-1.93198	3.4194822	2.9925811	-56001.145	-45854.699	-239364.28	-183894.05	-198.6937	-61.112549	-9.9994898	-9.8385401	9.9994898	9.8385401	0.71140999	-0.58873999	4.2189078	3.6606224	0	0.16724233	0.16856758	0.93004197	0.84480917	0	6	0	1	6	1	0	0	1.3525467	0.98409289	-1.3525467	-0.98409289	0.19250548	0.25353727	0.24490669	0.37177253	72.880463	2.2085397	0	17.061544	0	9.0208454	0	17.238026	20.648346	12.949531	29.416998	0	0	0	0	49.019615	0	0	0	19.760618	0	0	11.908636	27.133842	13.566921	15.535081	6.6511192	0.49974865	0.67716181	0.33677369	0.58117402	0.23017582	0.23009294	0.50025135	0.32283816	0.66322631	0.41882598	0.27007553	0.092745222	92.641083	94.548569	62.429539	81.146294	42.668922	32.126675	92.734268	45.076206	122.94581	58.478485	50.065342	12.949531	0.5	0.5	1	1	3.3069882	3.1406932	-51366.672	-41918.805	-232533.91	-177800.31	-190.58031	-57.989578	-9.3924198	-9.8834496	9.3924198	9.8834496	-0.24436	-0.49904999	1554.7273	792.63965	247.95515	132.72563	1378.8894	665.1803	1482.61	787.37335	914.07343	650.1153	232.73378	111.38602	407.92004	31.1383	185.37535	139.62477	185.37535	139.62477	4	3	0	0	2.9536805	2.3868716	0	1	0.090909094	0.80000001	0.66900003	0.92460001	0	32.897186	15.490929	5.2587838	47.724434	9.1210184	85.237579	0	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	32.21954	14.960114	4.1831598	3.4917901	47.724434	23.862217	0	14.960114	50.770454	9.1210184	0	3.185575	0	32.897186	37.736813	70.572739	49.958057	5.2587838	32.21954	0	2.7309811	2.1110718	1.0607556	1.3484192	0.86625725	0.23825771	74.599998	43.09	0.64681429	0.72192812	4.321928	4.321928	2.9078338	2.3442218	6.526093	6.3056221	185.37535	139.62477	202.2561	172.29155	154.125	124.375	193.18199	149.40187	0	13.566921	0	17.742489	86.946716	86.372002	29.416998	12.949531	54.267685	31.30941	2.4366622	4.568294	0.055872351	0.16484201	3.0084426	3.0992005	2.6627109	2.7293446	1.828123	1.7850584	0.94966197	0.6602568	0.4788653	0.25925651	0.18994801	0.11003666	0.031217277	0.044519778	0	0.010078293	341.375	348.875	185.875	197.5	136.25	142.25	107.125	114	81.875	95.875	60.5	76.75	30	51.75	7.625	27.625	0.5	2.6925824	1.8708287	2.9154758	2.2912879	0.5	1.5	0.5	2.0615528	0.70710677	0.70710677	0.5	-1.9500402	-1.9891332	-1.9458994	-1.9867303	-1.9450972	-1.985678	-5.6666646	-6.658145	-5.6168437	-6.6081691	-5.5434451	-6.4288044	1.2331665	1.1579359	316.75	189	432	262	306.375	166.5	127.375	46.875	52.75	17	18.25	7.875	3	3.375	0	0.75	0.40000001	0.17135325	0.17036173	0.077850878	0.77455592	0.29789823	0.77486062	0.31162587	0.9028483	0.27473885	1.068365	0.30035618	1.2720863	0.31552923	1.4334673	0.36928648	1.0844188	0.85033143	2.668174	0.94210261	0.50217342	0.73290032	0.70983303	0.84890312	1.0085692	1.2187068	1.4739681	3.1337507	1.6358693	4.5908208	2.195617	5.2666216	2.7215586	5.7461066	0	5.5868449	1.2455982	1.2334358	329.05875	267.13998	409.875	329.5	901.375	735	615	483.875	337.25	234	135.75	68.125	54.5	24.375	18.25	8.875	3	3.375	0	0.75	584.625	546	183	221.875	30.875	67.5	8.375	21.25	1.75	7.375	0	1	0	0	178.20799	139.129	204	120	8	11	42	46
"3,3'-thiodipropionic acid"	2-aminobenzamide	Yes	OP	S(CCC(=O)O)CCC(=O)O	O=C(N)c1c(N)cccc1	2.4073458	2.2189722	-54976.996	-40148.902	-238914.28	-183499.97	-202.2048	-20.53467	-9.0167398	-8.63622	9.0167398	8.63622	0.22254001	0.053100001	23.33593	20.656343	365.41269	308.10962	365.41269	308.10962	0	1	0	1	2	0	3	0	4	1	0	6	21	18	4	2	8	3	11	10	5	6	35.509609	29.407166	1.6909338	1.6337314	6	7	0	0	0	10	8	0	0	2	4	1	0	1	0	2.9224656	2.4522195	-2.4787278	-2.2480648	-0.51662642	-0.58885878	0.4485645	0.64241576	2.5097871	2.2159851	-2.4773335	-2.4759295	-0.47954595	-0.50403792	0.39451656	0.71410692	2.5516443	2.3075993	-2.2017922	-1.9053283	-0.30412439	-0.43794417	0.58353126	0.78835034	2.8067472	2.5501466	15.12807	8.3836555	6	1	0.60000002	0.1	0	6	20	18	2	1	10	10	6	2	6	1	0.60000002	0.1	18	11	0	0	8.6902342	7.5604777	6.7640958	5.3723497	3.8284271	3.809401	3.9831276	4.5604777	5.1258979	4.7152143	4.2946196	2.8588247	1.7071068	2.0773504	1.8164966	2.9831634	0	0	0	0	1.1562563	1.0295198	0.88110071	0.7406894	8	5	-43.740486	6.3706112	6.7277756	3.4829121	-64.375427	-16.029202	-63.985783	-11.524814	0.000232549	-1.05E-05	0	0	4.43E+08	1.60E+10	-2.001792	-1.43739	4.43E+08	1.60E+10	-21.606573	-15.792413	1.7515563	4.9415522	13.116953	8.9780388	11.76573	9.4709711	0.38964272	4.5043888	-0.74953979	-0.81865031	-0.47000799	-0.39763567	0.090191253	0.088898718	2.0966742	2.0497088	-0.87473977	-1.3712355	-0.39955536	-0.27037066	0.083001055	0.16414806	2.142365	2.1414514	-0.49396566	-0.42923671	-0.2347647	-0.20552336	0.22059856	0.20823753	2.3676488	2.3566337	0.10061351	0.032059215	5.781702	2.8666456	9.1913824	8.6487761	3.5506637	1.0265099	-0.43859327	0.30501065	-0.24895953	0.30501065	-0.6857931	-1.0237041	0	0	1.9090322	4.5330167	4.184422	3.9539866	-1.9831018	0	4.6206975	14	14	14	1.0896726	1	5.7037544	0	11	8.1000004	6.6942148	3.4082839	10	1.9911112	10.68309	4.929759	6.4808183	1.9419332	9.654047	1.0737507	6.2941055	0.95732629	4	3	2	4	0	0	0.029999999	0.175	-0.33794001	-1.35788	3.4194822	2.6798637	-56001.145	-40233.883	-239364.28	-182483.59	-198.6937	-14.18499	-9.9994898	-9.05373	9.9994898	9.05373	0.71140999	-0.13756	4.2189078	3.8726499	1	0.16724233	0.35404745	0.93004197	0.69511789	0	6	0	1	6	1	0	0	1.3525467	1.147725	-1.3525467	-1.147725	0.19250548	0.21869878	0.24490669	0.31873158	72.880463	6.6995511	0	19.270084	0	17.238026	0	17.238026	20.648346	0	29.416998	12.949531	0	0	0	24.509808	0	24.509808	0	19.760618	0	0	0	27.133842	13.566921	15.535081	13.302238	0.49974865	0.73326886	0.33677369	0.50835174	0.23017582	0.17998688	0.50025135	0.26673114	0.66322631	0.49164829	0.27007553	0.086744271	92.641083	109.4653	62.429539	75.888779	42.668922	26.86916	92.734268	39.818691	122.94581	73.395218	50.065342	12.949531	0.5	0.40000001	1	0.66666669	3.3069882	2.4189439	-51366.672	-36224.391	-232533.91	-177306	-190.58031	-17.047489	-9.3924198	-8.7795601	9.3924198	8.7795601	-0.24436	-0.05291	1554.7273	637.98816	247.95515	220.45862	1378.8894	432.83667	1482.61	622.68097	914.07343	254.52158	232.73378	365.53561	407.92004	17.930964	185.37535	149.284	185.37535	149.284	4	3	0	0	2.9536805	2.1646671	0	1	0.090909094	0.80000001	0.66900003	0.36770001	0	65.794373	15.490929	5.2587838	47.724434	0	85.237579	0	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	32.21954	2.7567475	4.1831598	3.9372301	47.724434	23.862217	0	0	50.770454	0	0	3.185575	0	35.653934	37.736813	103.46992	49.958057	5.2587838	32.21954	0	2.7309811	1.984935	1.0607556	1.6106752	0.86625725	0.35540438	74.599998	69.110001	0.64681429	0.72192812	4.321928	4.321928	2.9078338	2.1508632	6.526093	6.3392239	185.37535	149.284	202.2561	183.82065	154.125	132.25	193.18199	157.31451	0	13.566921	0	35.484978	86.946716	72.142067	29.416998	12.949531	54.267685	49.051899	2.4366622	4.9430699	0.055872351	0.12181619	3.0084426	3.0457585	2.6627109	2.4584846	1.828123	1.4624206	0.94966197	0.74552757	0.4788653	0.40909031	0.18994801	0.16227962	0.031217277	0.046907317	0	0.009688074	341.375	391.75	185.875	223.125	136.25	161.125	107.125	141.75	81.875	121.875	60.5	99.5	30	58.5	7.625	26.625	0.5	1.5	1.8708287	1.8708287	2.2912879	0.5	1.5	0.5	2.0615528	0.5	0.70710677	0.70710677	-1.9500402	-2.289876	-1.9458994	-2.2656791	-1.9450972	-2.2632754	-5.6666646	-6.5443988	-5.6168437	-6.4676003	-5.5434451	-6.3844833	1.2331665	1.1543583	316.75	107.75	432	119.75	306.375	86.75	127.375	46.625	52.75	26.375	18.25	11.375	3	3.375	0	0.75	0.40000001	0.2412723	0.17036173	0.093474425	0.77455592	1.3850446	0.77486062	1.2607645	0.9028483	1.4270899	1.068365	1.713975	1.2720863	1.9282697	1.4334673	1.8566084	1.0844188	0.81833237	2.668174	0.40691942	0.50217342	0.70068598	0.70983303	1.6926985	1.0085692	2.4731805	1.4739681	3.0386999	1.6358693	3.532249	2.195617	4.1434016	2.7215586	5.2007809	0	5.1734214	1.2455982	1.2566659	329.05875	274.73492	409.875	345.25	901.375	744.5	615	452.375	337.25	225.125	135.75	88.25	54.5	38.875	18.25	13.25	3	3.375	0	0.75	584.625	636.75	183	332.625	30.875	138.375	8.375	41.625	1.75	12.5	0	1.875	0	0	178.20799	136.15399	204	114	8	12	42	46
"3,3'-thiodipropionic acid"	3-aminobenzamide	No	OP	S(CCC(=O)O)CCC(=O)O	O=C(N)c1cc(N)ccc1	2.4073458	2.9128702	-54976.996	-40146.035	-238914.28	-180242.09	-202.2048	-17.667191	-9.0167398	-8.7824402	9.0167398	8.7824402	0.22254001	-0.016759999	23.33593	20.656343	365.41269	309.42484	365.41269	309.42484	0	1	0	1	2	0	3	0	4	1	0	6	21	18	4	2	8	3	11	10	5	6	35.509609	29.407166	1.6909338	1.6337314	6	7	0	0	0	10	8	0	0	2	4	1	0	1	0	2.9224656	2.3725212	-2.4787278	-2.2426498	-0.51662642	-0.62760341	0.4485645	0.67294776	2.5097871	2.2047243	-2.4773335	-2.4631865	-0.47954595	-0.55508518	0.39451656	0.72158754	2.5516443	2.3067453	-2.2017922	-1.9001088	-0.30412439	-0.46194521	0.58353126	0.82784945	2.8067472	2.5379484	15.12807	8.3836555	6	1	0.60000002	0.1	0	6	20	18	2	1	10	10	6	2	6	1	0.60000002	0.1	18	11	0	0	8.6902342	7.5604777	6.7640958	5.3723497	3.8284271	3.809401	3.9831276	4.5604777	5.1258979	4.6983771	4.2946196	2.8528416	1.7071068	2.0713673	1.8164966	2.9663265	0	0	0	0	1.1562563	1.0246773	0.88110071	0.7406894	8	5	-43.740486	-8.358572	6.7277756	3.4305058	-64.375427	-28.715572	-63.985783	-23.698578	0.000232549	1.13E-14	0	0	4.43E+08	3.17E+09	-2.001792	-3.3980589	4.43E+08	3.17E+09	-21.606573	-16.74366	1.7515563	4.786902	13.116953	7.1527019	11.76573	7.1225986	0.38964272	5.0169935	-0.74953979	-0.81848097	-0.47000799	-0.41643015	0.090191253	0.10439644	2.0966742	2.0406981	-0.87473977	-1.3703313	-0.39955536	-0.29977974	0.083001055	0.17295158	2.142365	2.1367977	-0.49396566	-0.42874932	-0.2347647	-0.21806337	0.22059856	0.22748029	2.3676488	2.3474839	0.10061351	0	5.781702	2.9605122	9.1913824	8.4000216	3.5506637	1.1327678	-0.43859327	0.3272489	-0.24895953	0.3272489	-0.6857931	-1.0333688	0	0	1.9090322	4.5120902	4.184422	3.9511769	-1.9831018	0	4.6206975	14	14	14	1.0896726	1	5.7037544	0	11	8.1000004	6.6942148	3.4082839	10	2.2857144	10.68309	4.929759	6.4808183	1.9419332	9.654047	1.232622	6.2941055	0.95732629	4	3	2	4	0	0	0.029999999	0.214	-0.33794001	-1.35788	3.4194822	2.9622891	-56001.145	-40231.828	-239364.28	-179540.73	-198.6937	-12.05693	-9.9994898	-9.0565796	9.9994898	9.0565796	0.71140999	-0.2687	4.2189078	3.8689115	1	0.16724233	0.2592518	0.93004197	0.74074817	0	6	0	1	6	1	0	0	1.3525467	1.1207165	-1.3525467	-1.1207165	0.19250548	0.22267117	0.24490669	0.32645026	72.880463	8.9080906	0	17.061544	0	17.238026	0	17.238026	20.648346	12.949531	29.416998	0	0	0	0	36.764713	0	12.254904	0	19.760618	0	0	0	27.133842	13.566921	15.535081	13.302238	0.49974865	0.73326886	0.33677369	0.50835174	0.23017582	0.17998688	0.50025135	0.26673114	0.66322631	0.49164829	0.27007553	0.086744271	92.641083	109.4653	62.429539	75.888779	42.668922	26.86916	92.734268	39.818691	122.94581	73.395218	50.065342	12.949531	0.5	0.40000001	1	0.66666669	3.3069882	3.3761637	-51366.672	-36223.77	-232533.91	-174455.06	-190.58031	-16.428181	-9.3924198	-8.8336496	9.3924198	8.8336496	-0.24436	-0.29469001	1554.7273	726.82916	247.95515	188.43179	1378.8894	538.3974	1482.61	726.82916	914.07343	201.24573	232.73378	525.58344	407.92004	0	185.37535	149.284	185.37535	149.284	4	3	0	0	2.9536805	2.3104734	0	1	0.090909094	0.1	0.66900003	0.36770001	0	65.794373	15.490929	5.2587838	47.724434	0	85.237579	0	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	32.21954	2.7567475	4.1831598	3.9372301	47.724434	23.862217	0	0	50.770454	0	0	3.185575	0	35.653934	37.736813	103.46992	49.958057	5.2587838	32.21954	0	2.7309811	2.2819862	1.0607556	1.4450009	0.86625725	0	74.599998	69.110001	0.64681429	0.72192812	4.321928	4.321928	2.9078338	2.2245147	6.526093	6.3255587	185.37535	149.284	202.2561	183.82065	154.125	132.875	193.18199	157.33577	0	13.566921	0	35.484978	86.946716	72.142067	29.416998	12.949531	54.267685	49.051899	2.4366622	3.8083701	0.055872351	0.12455545	3.0084426	3.1180155	2.6627109	2.6794379	1.828123	1.6518432	0.94966197	0.74670166	0.4788653	0.36872867	0.18994801	0.1253714	0.031217277	0.040583614	0	0.007031963	341.375	402.75	185.875	235.125	136.25	166	107.125	137	81.875	116	60.5	97.125	30	68	7.625	40	0.5	0.5	1.8708287	6.5192022	2.2912879	6.5	1.5	0.5	2.0615528	0.5	0.70710677	1	-1.9500402	-2.130549	-1.9458994	-2.1158719	-1.9450972	-2.086416	-5.6666646	-6.4716015	-5.6168437	-6.3655396	-5.5434451	-6.1932883	1.2331665	1.1638968	316.75	115.25	432	127.75	306.375	99.375	127.375	43.375	52.75	21.5	18.25	9.5	3	3	0	0.625	0.40000001	0.20557229	0.17036173	0.077554747	0.77455592	0.99976277	0.77486062	0.91752177	0.9028483	0.9850108	1.068365	1.1728066	1.2720863	1.2709842	1.4334673	1.2141224	1.0844188	0.62740135	2.668174	0.53619069	0.50217342	0.48903179	0.70983303	1.0544099	1.0085692	1.7602912	1.4739681	2.3844273	1.6358693	2.8466473	2.195617	4.1100221	2.7215586	5.5357985	0	5.4688854	1.2455982	1.2454638	329.05875	276.60376	409.875	344.5	901.375	790.75	615	490.75	337.25	237.75	135.75	86.875	54.5	34.125	18.25	10.625	3	3	0	0.625	584.625	675.5	183	363	30.875	138.375	8.375	43.5	1.75	12.625	0	1.125	0	0	178.20799	136.15399	204	117	8	11	42	46
"3,3'-thiodipropionic acid"	4-aminobenzamide	No	OP	S(CCC(=O)O)CCC(=O)O	O=C(N)c1ccc(N)cc1	2.4073458	4.4805217	-54976.996	-40146.586	-238914.28	-179483.05	-202.2048	-10.32704	-9.0167398	-8.7868795	9.0167398	8.7868795	0.22254001	-0.032740001	23.33593	20.656343	365.41269	312.63528	365.41269	312.63528	0	1	0	1	2	0	3	0	4	1	0	6	21	18	4	2	8	3	11	10	5	6	35.509609	29.407166	1.6909338	1.6337314	6	7	0	0	0	10	8	0	0	2	4	1	0	1	0	2.9224656	2.3101141	-2.4787278	-2.2409937	-0.51662642	-0.65709436	0.4485645	0.6985597	2.5097871	2.2014573	-2.4773335	-2.4608822	-0.47954595	-0.56988186	0.39451656	0.73287308	2.5516443	2.3064835	-2.2017922	-1.8985142	-0.30412439	-0.48230898	0.58353126	0.85955071	2.8067472	2.5343852	15.12807	8.3836555	6	1	0.60000002	0.1	0	6	20	18	2	1	10	10	6	2	6	1	0.60000002	0.1	18	11	0	0	8.6902342	7.5604777	6.7640958	5.3723497	3.8284271	3.809401	3.9831276	4.5604777	5.1258979	4.6983771	4.2946196	2.8528416	1.7071068	2.0713673	1.8164966	2.9663265	0	0	0	0	1.1562563	1.0217936	0.88110071	0.7406894	8	6	-43.740486	-5.0843997	6.7277756	3.3151786	-64.375427	-25.536432	-63.985783	-20.521086	0.000232549	7.51E-14	0	0	4.43E+08	7.04E+09	-2.001792	-1.4797304	4.43E+08	7.04E+09	-21.606573	-16.780739	1.7515563	4.7982702	13.116953	6.7852702	11.76573	7.3232369	0.38964272	5.0153461	-0.74953979	-0.81820464	-0.47000799	-0.42756274	0.090191253	0.1055593	2.0966742	2.0364206	-0.87473977	-1.3704008	-0.39955536	-0.30048057	0.083001055	0.17859694	2.142365	2.1343236	-0.49396566	-0.42876142	-0.2347647	-0.22719409	0.22059856	0.23269668	2.3676488	2.3429961	0.10061351	0	5.781702	2.9153798	9.1913824	8.605938	3.5506637	1.2316905	-0.43859327	0.29679665	-0.24895953	0.29679665	-0.6857931	-1.0096807	0	0	1.9090322	4.5291176	4.184422	3.9534633	-1.9831018	0	4.6206975	14	14	14	1.0896726	1	5.7037544	0	11	8.1000004	6.6942148	3.4082839	10	2.2857144	10.68309	4.929759	6.4808183	1.9419332	9.654047	1.232622	6.2941055	0.95732629	4	3	2	4	0	0	0.029999999	0.177	-0.33794001	-1.35788	3.4194822	2.9372461	-56001.145	-40234.129	-239364.28	-178776.42	-198.6937	-14.45479	-9.9994898	-9.0775003	9.9994898	9.0775003	0.71140999	-0.19419999	4.2189078	3.8689115	1	0.16724233	0.17424335	0.93004197	0.82575667	0	6	0	1	6	1	0	0	1.3525467	1.1186724	-1.3525467	-1.1186724	0.19250548	0.22303516	0.24490669	0.32704726	72.880463	8.9080906	0	17.061544	0	17.238026	0	17.238026	20.648346	12.949531	29.416998	0	0	0	0	49.019615	0	0	0	19.760618	0	0	0	27.133842	13.566921	15.535081	13.302238	0.49974865	0.73326886	0.33677369	0.50835174	0.23017582	0.17998688	0.50025135	0.26673114	0.66322631	0.49164829	0.27007553	0.086744271	92.641083	109.4653	62.429539	75.888779	42.668922	26.86916	92.734268	39.818691	122.94581	73.395218	50.065342	12.949531	0.5	0.5	1	1	3.3069882	4.1594172	-51366.672	-36224.359	-232533.91	-173775.84	-190.58031	-17.015091	-9.3924198	-8.8759699	9.3924198	8.8759699	-0.24436	-0.28913999	1554.7273	770.76691	247.95515	134.30101	1378.8894	636.46588	1482.61	770.76691	914.07343	235.88615	232.73378	534.88074	407.92004	0	185.37535	149.284	185.37535	149.284	4	3	0	0	2.9536805	2.3792841	0	1	0.090909094	0.80000001	0.66900003	0.36770001	0	65.794373	15.490929	5.2587838	47.724434	0	85.237579	0	0	27.047791	0	0	0	0	0	70.572739	37.736813	0	32.21954	2.7567475	4.1831598	3.9372301	47.724434	23.862217	0	0	50.770454	0	0	3.185575	0	35.653934	37.736813	103.46992	49.958057	5.2587838	32.21954	0	2.7309811	2.3901646	1.0607556	1.3323669	0.86625725	0	74.599998	69.110001	0.64681429	0.72192812	4.321928	4.321928	2.9078338	2.3442218	6.526093	6.3056221	185.37535	149.284	202.2561	183.82065	154.125	133.25	193.18199	157.70715	0	13.566921	0	35.484978	86.946716	72.142067	29.416998	12.949531	54.267685	49.051899	2.4366622	3.2090032	0.055872351	0.14659829	3.0084426	3.1553359	2.6627109	2.8464582	1.828123	1.7411575	0.94966197	0.72103351	0.4788653	0.32198253	0.18994801	0.10467169	0.031217277	0.037697069	0	0.011020286	341.375	401.625	185.875	235.625	136.25	167.375	107.125	135.25	81.875	111	60.5	89.875	30	68.5	7.625	42.25	0.5	0.5	1.8708287	0.5	2.2912879	0.70710677	1.5	0.5	2.0615528	0.5	0.70710677	0.70710677	-1.9500402	-2.1138227	-1.9458994	-2.0892086	-1.9450972	-2.088433	-5.6666646	-6.6319566	-5.6168437	-6.5329041	-5.5434451	-6.4730902	1.2331665	1.168901	316.75	126.25	432	151.375	306.375	103.875	127.375	37.25	52.75	16.625	18.25	8	3	2.75	0	0.875	0.40000001	0.17176998	0.17036173	0.071164511	0.77455592	0.61077356	0.77486062	0.60461211	0.9028483	0.65250081	1.068365	0.68821162	1.2720863	0.66166556	1.4334673	0.66872382	1.0844188	0.54130256	2.668174	0.57792807	0.50217342	0.089084595	0.70983303	0.31494364	1.0085692	0.89099669	1.4739681	1.6247994	1.6358693	2.5816176	2.195617	4.516726	2.7215586	5.7285838	0	5.6036353	1.2455982	1.2357669	329.05875	275.84085	409.875	340.875	901.375	805.625	615	518.75	337.25	238.125	135.75	79.625	54.5	28.75	18.25	9.625	3	2.75	0	0.875	584.625	679.375	183	367.375	30.875	134.25	8.375	42.375	1.75	12.125	0	1.625	0	0	178.20799	136.15399	204	120	8	11	42	46
"3,3'-thiodipropionic acid"	2-methoxybenzamide	No	OP	S(CCC(=O)O)CCC(=O)O	O=C(N)c1c(OC)cccc1	2.4073458	2.995384	-54976.996	-46021.211	-238914.28	-220117.41	-202.2048	-52.575859	-9.0167398	-9.8292398	9.0167398	9.8292398	0.22254001	-0.22973999	23.33593	22.785137	365.41269	331.2854	365.41269	331.2854	0	1	0	1	2	0	3	0	4	2	0	6	21	20	4	1	8	3	11	11	5	7	35.509609	31.909237	1.6909338	1.5954618	6	8	0	0	0	10	9	0	0	1	4	2	0	1	0	2.9224656	2.4881821	-2.4787278	-2.2654669	-0.51662642	-0.60670066	0.4485645	0.59648627	2.5097871	2.243989	-2.4773335	-2.4597352	-0.47954595	-0.52045107	0.39451656	0.70086473	2.5516443	2.3465519	-2.2017922	-1.9759095	-0.30412439	-0.42278418	0.58353126	0.77380407	2.8067472	2.5452759	15.12807	12.052863	6	2	0.60000002	0.18181819	0	6	20	20	2	1	10	11	6	2	6	2	0.60000002	0.18181819	18	13	0	0	8.6902342	8.2675848	6.7640958	6.203248	3.8284271	4.809401	3.9831276	5.5604777	5.1258979	5.2532187	4.2946196	3.1825221	1.7071068	2.0773504	1.8164966	2.9831634	0	0	0	0	1.1562563	1.0205232	0.88110071	0.7401346	8	5	-43.740486	9.1858606	6.7277756	3.6539509	-64.375427	-17.504257	-63.985783	-12.714058	0.000232549	7.42E-05	0	0	4.43E+08	2.90E+11	-2.001792	-5.1534839	4.43E+08	2.90E+11	-21.606573	-10.024281	1.7515563	4.1390438	13.116953	9.4207306	11.76573	14.10685	0.38964272	4.7901993	-0.74953979	-0.81727076	-0.47000799	-0.41602466	0.090191253	0.041961316	2.0966742	2.090493	-0.87473977	-1.3703688	-0.39955536	-0.30818439	0.083001055	0.14831755	2.142365	2.1930437	-0.49396566	-0.48356402	-0.2347647	-0.20568039	0.22059856	0.16514039	2.3676488	2.3768101	0.10061351	0.11476196	5.781702	2.8410974	9.1913824	7.4527621	3.5506637	2.8699589	-0.43859327	0.96922112	-0.24895953	0.96922112	-0.6857931	-1.462338	0	0	1.9090322	4.470387	4.184422	4.2481294	-1.9831018	0	4.6206975	14	14	14	1.0896726	1	5.7037544	0	11	9.090909	6.6942148	4.1326532	10	2.2145329	10.68309	6.1692924	6.4808183	2.6813617	9.654047	1.3794875	6.2941055	1.5038276	4	3	2	2	0	0	0.029999999	0.80299997	-0.33794001	-1.68738	3.4194822	3.8320785	-56001.145	-46155.191	-239364.28	-217576.3	-198.6937	-52.745579	-9.9994898	-9.2454205	9.9994898	9.2454205	0.71140999	-0.1874	4.2189078	4.2549458	0	0.16724233	0.4524762	0.93004197	0.65973771	0	6	0	1	6	2	0	0	1.3525467	1.178712	-1.3525467	-1.178712	0.19250548	0.2137899	0.24490669	0.31032941	72.880463	24.997658	0	40.524761	0	0	0	17.238026	20.648346	0	29.416998	12.949531	0	0	0	24.509808	0	24.509808	0	19.760618	0	0	0	27.133842	13.566921	15.535081	9.1548758	0.49974865	0.78697503	0.33677369	0.42843127	0.23017582	0.1356919	0.50025135	0.21302497	0.66322631	0.57156873	0.27007553	0.077333078	92.641083	131.78006	62.429539	71.741409	42.668922	22.721796	92.734268	35.671326	122.94581	95.709976	50.065342	12.949531	0.5	0.40000001	1	0.66666669	3.3069882	3.1997139	-51366.672	-42331.336	-232533.91	-213919.22	-190.58031	-46.415001	-9.3924198	-9.5819902	9.3924198	9.5819902	-0.24436	-0.27965	1554.7273	748.55542	247.95515	320.70947	1378.8894	467.61383	1482.61	708.78748	914.07343	284.96066	232.73378	415.4754	407.92004	48.119312	185.37535	167.45139	185.37535	167.45139	4	3	0	0	2.9536805	2.2252886	0	1	0.090909094	0.81818181	0.66900003	0.79409999	0	43.897076	15.490929	5.2587838	47.724434	0	85.237579	0	0	27.047791	0	35.383869	0	0	0	70.572739	37.736813	0	32.21954	5.2434282	4.1831598	4.1511898	47.724434	23.862217	0	10.999887	50.770454	0	0	8.4290028	0	32.897186	37.736813	70.572739	49.958057	5.2587838	32.21954	35.383869	2.7309811	2.0149269	1.0607556	1.5749452	0.86625725	0.68258744	74.599998	52.32	0.64681429	0.68403846	4.321928	4.4594316	2.9078338	2.2482128	6.526093	6.6247077	185.37535	167.45139	202.2561	204.23987	154.125	148.125	193.18199	175.71942	0	16.070677	0	17.742489	86.946716	109.55946	29.416998	12.949531	54.267685	33.813168	2.4366622	4.0601296	0.055872351	0.15315774	3.0084426	2.8882437	2.6627109	2.047636	1.828123	1.1467565	0.94966197	0.61992443	0.4788653	0.33780265	0.18994801	0.17412442	0.031217277	0.06564714	0	0.014935332	341.375	429.625	185.875	243.625	136.25	187.125	107.125	170.625	81.875	153.375	60.5	119.25	30	54.875	7.625	21.125	0.5	6.9462218	1.8708287	0.5	2.2912879	6.9641943	1.5	0.5	2.0615528	5.6789083	0.70710677	5.8736701	-1.9500402	-2.1979072	-1.9458994	-2.1844244	-1.9450972	-2.1637459	-5.6666646	-6.5606351	-5.6168437	-6.5491452	-5.5434451	-6.4149785	1.2331665	1.1639451	316.75	158.875	432	169.75	306.375	120.625	127.375	58.25	52.75	28	18.25	14.625	3	5.625	0	1.25	0.40000001	0.18704075	0.17036173	0.090842493	0.77455592	1.1345094	0.77486062	1.0050646	0.9028483	1.1391844	1.068365	1.3472755	1.2720863	1.5076864	1.4334673	1.6306984	1.0844188	0.93731308	2.668174	0.82503015	0.50217342	0.69701868	0.70983303	1.8703523	1.0085692	2.5844564	1.4739681	2.8060052	1.6358693	2.9317362	2.195617	3.2543135	2.7215586	3.5785017	0	3.3773339	1.2455982	1.290599	329.05875	297.052	409.875	383.375	901.375	716	615	387.75	337.25	194.875	135.75	81.125	54.5	35	18.25	15.5	3	5.625	0	1.25	584.625	557.125	183	218	30.875	74.25	8.375	22.875	1.75	7	0	0.875	0	0	178.20799	151.16499	204	150	8	14	42	50
"3,3'-thiodipropionic acid"	3-methoxybenzamide	Yes	OP	S(CCC(=O)O)CCC(=O)O	O=C(N)c1cc(OC)ccc1	2.4073458	2.4372683	-54976.996	-46021.992	-238914.28	-214664.83	-202.2048	-53.3853	-9.0167398	-9.2864799	9.0167398	9.2864799	0.22254001	-0.23553	23.33593	22.785137	365.41269	336.28265	365.41269	336.28265	0	1	0	1	2	0	3	0	4	2	0	6	21	20	4	1	8	3	11	11	5	7	35.509609	31.909237	1.6909338	1.5954618	6	8	0	0	0	10	9	0	0	1	4	2	0	1	0	2.9224656	2.3716021	-2.4787278	-2.2609313	-0.51662642	-0.6138984	0.4485645	0.58952153	2.5097871	2.2287364	-2.4773335	-2.4584732	-0.47954595	-0.53748995	0.39451656	0.68307871	2.5516443	2.3453846	-2.2017922	-1.9707453	-0.30412439	-0.42037818	0.58353126	0.77024698	2.8067472	2.5346987	15.12807	12.052863	6	2	0.60000002	0.18181819	0	6	20	20	2	1	10	11	6	2	6	2	0.60000002	0.18181819	18	13	0	0	8.6902342	8.2675848	6.7640958	6.203248	3.8284271	4.809401	3.9831276	5.5604777	5.1258979	5.236382	4.2946196	3.1765389	1.7071068	2.0713673	1.8164966	2.9663265	0	0	0	0	1.1562563	1.0222485	0.88110071	0.7401346	8	6	-43.740486	6.3951464	6.7277756	3.5340168	-64.375427	-19.41781	-63.985783	-7.9871197	0.000232549	9.01E-05	0	0	4.43E+08	4.57E+10	-2.001792	-5.2762184	4.43E+08	4.57E+10	-21.606573	-12.224558	1.7515563	4.1874585	13.116953	10.522232	11.76573	6.6607008	0.38964272	11.43069	-0.74953979	-0.81699502	-0.47000799	-0.43150508	0.090191253	0.04745524	2.0966742	2.0783234	-0.87473977	-1.3703276	-0.39955536	-0.34432814	0.083001055	0.14298879	2.142365	2.1860728	-0.49396566	-0.48338237	-0.2347647	-0.20834	0.22059856	0.16043587	2.3676488	2.3665345	0.10061351	0.014320168	5.781702	2.9072011	9.1913824	7.5155182	3.5506637	2.940567	-0.43859327	0.92007327	-0.24895953	0.92007327	-0.6857931	-1.4282674	0	0	1.9090322	4.4551148	4.184422	4.2460785	-1.9831018	0	4.6206975	14	14	14	1.0896726	1	5.7037544	0	11	9.090909	6.6942148	4.1326532	10	2.5	10.68309	6.1692924	6.4808183	2.6813617	9.654047	1.557312	6.2941055	1.5038276	4	3	2	2	0	0	0.029999999	0.84200001	-0.33794001	-1.68738	3.4194822	2.4007616	-56001.145	-46150.121	-239364.28	-213193.36	-198.6937	-47.803028	-9.9994898	-9.1571102	9.9994898	9.1571102	0.71140999	-0.40705001	4.2189078	4.2512074	0	0.16724233	0.29971701	0.93004197	0.70388353	0	6	0	1	6	2	0	0	1.3525467	1.1404934	-1.3525467	-1.1404934	0.19250548	0.21883751	0.24490669	0.3207891	72.880463	27.206198	0	38.316223	0	0	0	17.238026	20.648346	12.949531	29.416998	0	0	0	0	36.764713	0	12.254904	0	19.760618	0	0	0	27.133842	13.566921	15.535081	9.1548758	0.49974865	0.78697503	0.33677369	0.42843127	0.23017582	0.1356919	0.50025135	0.21302497	0.66322631	0.57156873	0.27007553	0.077333078	92.641083	131.78006	62.429539	71.741409	42.668922	22.721796	92.734268	35.671326	122.94581	95.709976	50.065342	12.949531	0.5	0.5	1	1	3.3069882	2.4602141	-51366.672	-42333.41	-232533.91	-209065.2	-190.58031	-52.27676	-9.3924198	-9.3828201	9.3924198	9.3828201	-0.24436	-0.35644999	1554.7273	902.12683	247.95515	269.89685	1378.8894	633.85114	1482.61	900.50568	914.07343	277.06885	232.73378	623.40216	407.92004	1.6558236	185.37535	167.45139	185.37535	167.45139	4	3	0	0	2.9536805	2.442914	0	1	0.090909094	0.18181819	0.66900003	0.79409999	0	43.897076	15.490929	5.2587838	47.724434	0	85.237579	0	0	27.047791	0	35.383869	0	0	0	70.572739	37.736813	0	32.21954	5.2434282	4.1831598	4.1511898	47.724434	23.862217	0	10.999887	50.770454	0	0	8.4290028	0	32.897186	37.736813	70.572739	49.958057	5.2587838	32.21954	35.383869	2.7309811	2.3334084	1.0607556	1.5964022	0.86625725	0.27923176	74.599998	52.32	0.64681429	0.68403846	4.321928	4.4594316	2.9078338	2.4086046	6.526093	6.6027679	185.37535	167.45139	202.2561	204.23987	154.125	147.875	193.18199	170.41339	0	16.070677	0	17.742489	86.946716	109.55946	29.416998	12.949531	54.267685	33.813168	2.4366622	5.0051484	0.055872351	0.19775978	3.0084426	2.941407	2.6627109	2.2728724	1.828123	1.3862908	0.94966197	0.56084126	0.4788653	0.23217136	0.18994801	0.092002586	0.031217277	0.033553623	0	0.005790888	341.375	439	185.875	256.125	136.25	193.125	107.125	163	81.875	131.375	60.5	98.25	30	57.875	7.625	33	0.5	6.5	1.8708287	6.5192022	2.2912879	0.5	1.5	0.5	2.0615528	0.5	0.70710677	0.70710677	-1.9500402	-2.1421161	-1.9458994	-2.1287825	-1.9450972	-2.1233294	-5.6666646	-6.4073396	-5.6168437	-6.3706994	-5.5434451	-6.1575761	1.2331665	1.1720406	316.75	153.5	432	192.25	306.375	135.25	127.375	47.125	52.75	17.75	18.25	7.125	3	2.875	0	0.625	0.40000001	0.1223301	0.17036173	0.048312884	0.77455592	0.6557731	0.77486062	0.57908589	0.9028483	0.65317345	1.068365	0.77698535	1.2720863	0.94503182	1.4334673	0.96026289	1.0844188	0.76151299	2.668174	0.48754361	0.50217342	0.68025154	0.70983303	1.3320113	1.0085692	2.0154154	1.4739681	2.9007404	1.6358693	4.3531113	2.195617	5.1898084	2.7215586	5.6365938	0	5.6027002	1.2455982	1.2812666	329.05875	298.92297	409.875	383	901.375	743.25	615	430.375	337.25	202.875	135.75	67	54.5	23.625	18.25	7.875	3	2.875	0	0.625	584.625	589.75	183	238.125	30.875	67.625	8.375	19.875	1.75	5.875	0	0.75	0	0	178.20799	151.16499	204	156	8	13	42	50
"3,3'-thiodipropionic acid"	4-methoxybenzamide	Yes	OP	S(CCC(=O)O)CCC(=O)O	O=C(N)c1ccc(OC)cc1	2.4073458	2.7908022	-54976.996	-46022.719	-238914.28	-212638.92	-202.2048	-54.113819	-9.0167398	-9.3162498	9.0167398	9.3162498	0.22254001	-0.16508999	23.33593	22.785137	365.41269	335.47723	365.41269	335.47723	0	1	0	1	2	0	3	0	4	2	0	6	21	20	4	1	8	3	11	11	5	7	35.509609	31.909237	1.6909338	1.5954618	6	8	0	0	0	10	9	0	0	1	4	2	0	1	0	2.9224656	2.2813592	-2.4787278	-2.259567	-0.51662642	-0.60869431	0.4485645	0.61790943	2.5097871	2.2241788	-2.4773335	-2.4582722	-0.47954595	-0.52005011	0.39451656	0.67466301	2.5516443	2.3450496	-2.2017922	-1.9693396	-0.30412439	-0.4403376	0.58353126	0.78541851	2.8067472	2.5315619	15.12807	12.052863	6	2	0.60000002	0.18181819	0	6	20	20	2	1	10	11	6	2	6	2	0.60000002	0.18181819	18	13	0	0	8.6902342	8.2675848	6.7640958	6.203248	3.8284271	4.809401	3.9831276	5.5604777	5.1258979	5.236382	4.2946196	3.1765389	1.7071068	2.0713673	1.8164966	2.9663265	0	0	0	0	1.1562563	1.0443177	0.88110071	0.7401346	8	7	-43.740486	11.421377	6.7277756	3.6022806	-64.375427	-15.469931	-63.985783	-4.0764575	0.000232549	3.76E-14	0	0	4.43E+08	3.32E+09	-2.001792	-5.5599508	4.43E+08	3.32E+09	-21.606573	-11.852871	1.7515563	4.2032394	13.116953	10.610707	11.76573	7.6923141	0.38964272	11.393473	-0.74953979	-0.81698471	-0.47000799	-0.42801765	0.090191253	0.055204235	2.0966742	2.0724409	-0.87473977	-1.3703341	-0.39955536	-0.3240791	0.083001055	0.14551947	2.142365	2.1824493	-0.49396566	-0.48338148	-0.2347647	-0.20907372	0.22059856	0.16667524	2.3676488	2.3612549	0.10061351	0.010801971	5.781702	2.8965302	9.1913824	7.5536389	3.5506637	3.0559096	-0.43859327	0.91999841	-0.24895953	0.91999841	-0.6857931	-1.4228939	0	0	1.9090322	4.4672742	4.184422	4.2477112	-1.9831018	0	4.6206975	14	14	14	1.0896726	1	5.7037544	0	11	9.090909	6.6942148	4.1326532	10	2.5	10.68309	6.1692924	6.4808183	2.6813617	9.654047	1.557312	6.2941055	1.5038276	4	3	2	2	0	0	0.029999999	0.80500001	-0.33794001	-1.68738	3.4194822	2.9642148	-56001.145	-46151.426	-239364.28	-211369.16	-198.6937	-49.903641	-9.9994898	-9.2033005	9.9994898	9.2033005	0.71140999	-0.37575999	4.2189078	4.2512074	0	0.16724233	0.14604449	0.93004197	0.85708708	0	6	0	1	6	2	0	0	1.3525467	1.1375433	-1.3525467	-1.1375433	0.19250548	0.21933587	0.24490669	0.32162181	72.880463	27.206198	0	38.316223	0	0	0	17.238026	20.648346	12.949531	29.416998	0	0	0	0	49.019615	0	0	0	19.760618	0	0	0	27.133842	13.566921	15.535081	9.1548758	0.49974865	0.78697503	0.33677369	0.42843127	0.23017582	0.1356919	0.50025135	0.21302497	0.66322631	0.57156873	0.27007553	0.077333078	92.641083	131.78006	62.429539	71.741409	42.668922	22.721796	92.734268	35.671326	122.94581	95.709976	50.065342	12.949531	0.5	0.42857143	1	0.75	3.3069882	2.9696717	-51366.672	-42333.941	-232533.91	-207259.55	-190.58031	-52.806019	-9.3924198	-9.3819904	9.3924198	9.3819904	-0.24436	-0.28814	1554.7273	1021.5976	247.95515	148.96545	1378.8894	874.22925	1482.61	1020.0005	914.07343	240.87384	232.73378	779.1087	407.92004	1.6150984	185.37535	167.45139	185.37535	167.45139	4	4	0	0	2.9536805	2.5996466	0	1	0.090909094	0.81818181	0.66900003	0.79409999	0	43.897076	15.490929	5.2587838	47.724434	0	85.237579	0	0	27.047791	0	35.383869	0	0	0	70.572739	37.736813	0	32.21954	5.2434282	4.1831598	4.1511898	47.724434	23.862217	0	10.999887	50.770454	0	0	8.4290028	0	32.897186	37.736813	70.572739	49.958057	5.2587838	32.21954	35.383869	2.7309811	2.6823459	1.0607556	1.248961	0.86625725	0.27878299	74.599998	52.32	0.64681429	0.68403846	4.321928	4.4594316	2.9078338	2.5410447	6.526093	6.5738969	185.37535	167.45139	202.2561	204.23987	154.125	144.75	193.18199	171.24382	0	16.070677	0	17.742489	86.946716	109.55946	29.416998	12.949531	54.267685	33.813168	2.4366622	5.7777185	0.055872351	0.19744363	3.0084426	2.9825158	2.6627109	2.3541722	1.828123	1.4364007	0.94966197	0.55877298	0.4788653	0.23032868	0.18994801	0.086978264	0.031217277	0.033950612	0	0.004726995	341.375	443.375	185.875	259.25	136.25	192.75	107.125	160.75	81.875	135.75	60.5	101.875	30	65.5	7.625	39.625	0.5	0.5	1.8708287	0.5	2.2912879	0.70710677	1.5	0.5	2.0615528	0.5	0.70710677	0.70710677	-1.9500402	-2.1104138	-1.9458994	-2.1099284	-1.9450972	-2.0933106	-5.6666646	-6.4074283	-5.6168437	-6.3240848	-5.5434451	-6.3221684	1.2331665	1.1757103	316.75	168.875	432	204.875	306.375	141	127.375	45.5	52.75	17.125	18.25	7.875	3	2.5	0	0.5	0.40000001	0.11997406	0.17036173	0.052099533	0.77455592	0.69625354	0.77486062	0.69731128	0.9028483	0.99574584	1.068365	1.2582181	1.2720863	1.4440287	1.4334673	0.87712914	1.0844188	0.088403128	2.668174	0.41167235	0.50217342	0.82210129	0.70983303	1.6333593	1.0085692	2.3517029	1.4739681	3.4187515	1.6358693	4.7999978	2.195617	5.8536463	2.7215586	6.1035085	0	6.0469999	1.2455982	1.2733648	329.05875	298.0293	409.875	379.5	901.375	765.625	615	449.875	337.25	206.625	135.75	65.5	54.5	23.125	18.25	8.375	3	2.5	0	0.5	584.625	596.75	183	245	30.875	65.625	8.375	20	1.75	6	0	0.5	0	0	178.20799	151.16499	204	162	8	13	42	50
"3,3'-thiodipropionic acid"	2-methylbenzamide	No	OP	S(CCC(=O)O)CCC(=O)O	O=C(N)c1c(C)cccc1	2.4073458	3.3556333	-54976.996	-38641.793	-238914.28	-181376.33	-202.2048	-22.184971	-9.0167398	-9.5841103	9.0167398	9.5841103	0.22254001	-0.076520003	23.33593	21.983137	365.41269	316.92264	365.41269	316.92264	0	1	0	1	2	0	3	0	4	1	0	6	21	19	4	1	8	2	11	10	5	7	35.509609	28.181297	1.6909338	1.4832262	6	8	0	0	0	10	9	0	0	1	4	1	0	1	0	2.9224656	2.4522195	-2.4787278	-2.2949464	-0.51662642	-0.52643955	0.4485645	0.58827847	2.5097871	2.2725887	-2.4773335	-2.4642794	-0.47954595	-0.42567736	0.39451656	0.6819995	2.5516443	2.3768928	-2.2017922	-2.0001154	-0.30412439	-0.3971394	0.58353126	0.72206765	2.8067472	2.5794847	15.12807	10.136863	6	1	0.60000002	0.1	0	6	20	19	2	1	10	10	6	2	6	1	0.60000002	0.1	18	12	0	0	8.6902342	7.5604777	6.7640958	5.7949996	3.8284271	4.809401	3.9831276	5.5604777	5.1258979	4.7152143	4.2946196	3.0701497	1.7071068	2.5773504	1.8164966	3.5605135	0	0	0	0	1.1562563	0.98571372	0.88110071	0.6982491	8	5	-43.740486	9.7442207	6.7277756	2.2760367	-64.375427	-11.468521	-63.985783	-3.2829742	0.000232549	0.000135167	0	0	4.43E+08	2.68E+11	-2.001792	-2.0331864	4.43E+08	2.68E+11	-21.606573	-11.72131	1.7515563	4.0835924	13.116953	6.7316403	11.76573	6.6674309	0.38964272	8.1855469	-0.74953979	-0.81704086	-0.47000799	-0.34146017	0.090191253	0.060865533	2.0966742	2.103482	-0.87473977	-1.3703308	-0.39955536	-0.22331063	0.083001055	0.1405925	2.142365	2.1954825	-0.49396566	-0.4791854	-0.2347647	-0.18358403	0.22059856	0.16048983	2.3676488	2.3959639	0.10061351	0.041193821	5.781702	1.9822016	9.1913824	6.4323268	3.5506637	1.8845091	-0.43859327	1.4805064	-0.24895953	1.4805064	-0.6857931	-1.6933185	0	0	1.9090322	4.2678919	4.184422	4.040843	-1.9831018	0	4.6206975	14	14	14	1.0896726	1	5.7037544	0	11	8.1000004	6.6942148	3.4082839	10	1.9911112	10.68309	5.2554688	6.4808183	2.0894046	9.654047	1.1643749	6.2941055	1.09808	4	2	2	2	0	0	0.029999999	1.145	-0.33794001	-2.11092	3.4194822	3.5351949	-56001.145	-38732.316	-239364.28	-180127.56	-198.6937	-20.58934	-9.9994898	-9.59478	9.9994898	9.59478	0.71140999	-0.18227001	4.2189078	4.0626645	0	0.16724233	0.35455284	0.93004197	0.68002295	0	6	0	1	6	1	0	0	1.3525467	0.94060105	-1.3525467	-0.94060105	0.19250548	0.26552799	0.24490669	0.38895503	72.880463	15.004698	0	17.061544	0	0	0	17.238026	20.648346	12.949531	29.416998	0	0	0	0	33.211121	0	36.764713	0	19.760618	0	0	0	27.133842	13.566921	15.535081	6.6511192	0.49974865	0.78243309	0.33677369	0.59163827	0.23017582	0.13262282	0.50025135	0.21756692	0.66322631	0.40836176	0.27007553	0.084944107	92.641083	119.2801	62.429539	90.193871	42.668922	20.21804	92.734268	33.167572	122.94581	62.253799	50.065342	12.949531	0.5	0.40000001	1	0.66666669	3.3069882	3.375421	-51366.672	-35571.645	-232533.91	-176212.33	-190.58031	-22.473249	-9.3924198	-9.6924801	9.3924198	9.6924801	-0.24436	-0.080159999	1554.7273	640.38373	247.95515	223.19135	1378.8894	428.07513	1482.61	629.50098	914.07343	270.05072	232.73378	357.47525	407.92004	12.857742	185.37535	152.44768	185.37535	152.44768	4	3	0	0	2.9536805	2.1766391	0	1	0.090909094	0.1	0.66900003	1.09392	0	32.897186	15.490929	5.2587838	47.724434	0	85.237579	0	0	30.233366	0	0	0	0	0	70.572739	37.736813	0	32.21954	33.326015	4.1831598	3.9696901	47.724434	23.862217	0	0	50.770454	0	0	6.37115	0	32.897186	37.736813	70.572739	49.958057	5.2587838	32.21954	33.326015	2.7309811	1.934359	1.0607556	1.6966461	0.86625725	0.39260253	74.599998	43.09	0.64681429	0.72192812	4.321928	4.321928	2.9078338	2.1508632	6.526093	6.3392239	185.37535	152.44768	202.2561	193.57848	154.125	137.125	193.18199	161.5265	0	13.566921	0	17.742489	86.946716	97.059509	29.416998	12.949531	54.267685	31.30941	2.4366622	5.5076456	0.055872351	0.24896024	3.0084426	2.9334712	2.6627109	2.1369221	1.828123	1.086759	0.94966197	0.48707041	0.4788653	0.22500554	0.18994801	0.093774132	0.031217277	0.036886763	0	0.007750335	341.375	443.75	185.875	248.5	136.25	188.625	107.125	166.875	81.875	143.125	60.5	116.875	30	61.25	7.625	27.125	0.5	0.5	1.8708287	0.5	2.2912879	0.70710677	1.5	0.70710677	2.0615528	0.5	0.70710677	0.5	-1.9500402	-2.1767681	-1.9458994	-2.1647606	-1.9450972	-2.1616585	-5.6666646	-6.4895892	-5.6168437	-6.4377151	-5.5434451	-6.4141817	1.2331665	1.1453627	316.75	130.75	432	146.5	306.375	86.625	127.375	33.875	52.75	14.375	18.25	6.375	3	2.75	0	0.5	0.40000001	0.11398277	0.17036173	0.046441946	0.77455592	1.0956171	0.77486062	0.9639799	0.9028483	1.0772038	1.068365	1.3586004	1.2720863	1.5964013	1.4334673	1.5651569	1.0844188	0.63523316	2.668174	0.51671469	0.50217342	0.77928686	0.70983303	2.1253989	1.0085692	3.1520483	1.4739681	3.8580523	1.6358693	4.4489665	2.195617	5.0633683	2.7215586	5.224546	0	5.0328765	1.2455982	1.2822367	329.05875	279.39459	409.875	358.25	901.375	679.625	615	359.25	337.25	157.5	135.75	56	54.5	21.5	18.25	7.75	3	2.75	0	0.5	584.625	548.875	183	212.75	30.875	70.875	8.375	22.125	1.75	7.125	0	1.375	0	0	178.20799	135.166	204	114	8	12	42	46
"3,3'-thiodipropionic acid"	3-methylbenzamide	Yes	OP	S(CCC(=O)O)CCC(=O)O	O=C(N)c1cc(C)ccc1	2.4073458	3.3975573	-54976.996	-38642.844	-238914.28	-178162.97	-202.2048	-23.237789	-9.0167398	-9.6496096	9.0167398	9.6496096	0.22254001	-0.17439	23.33593	21.983137	365.41269	320.50458	365.41269	320.50458	0	1	0	1	2	0	3	0	4	1	0	6	21	19	4	1	8	2	11	10	5	7	35.509609	28.181297	1.6909338	1.4832262	6	8	0	0	0	10	9	0	0	1	4	1	0	1	0	2.9224656	2.3725212	-2.4787278	-2.2890062	-0.51662642	-0.57894164	0.4485645	0.6277042	2.5097871	2.2538128	-2.4773335	-2.459646	-0.47954595	-0.47437739	0.39451656	0.69100052	2.5516443	2.3759024	-2.2017922	-1.992982	-0.30412439	-0.43203786	0.58353126	0.77357233	2.8067472	2.564034	15.12807	10.136863	6	1	0.60000002	0.1	0	6	20	19	2	1	10	10	6	2	6	1	0.60000002	0.1	18	12	0	0	8.6902342	7.5604777	6.7640958	5.7949996	3.8284271	4.809401	3.9831276	5.5604777	5.1258979	4.6983771	4.2946196	3.0641665	1.7071068	2.5713673	1.8164966	3.5436769	0	0	0	0	1.1562563	0.96289223	0.88110071	0.6982491	8	5	-43.740486	1.9848717	6.7277756	2.1835983	-64.375427	-15.04337	-63.985783	-9.5909004	0.000232549	6.37E-15	0	0	4.43E+08	6.33E+11	-2.001792	-3.3202224	4.43E+08	6.33E+11	-21.606573	-12.476346	1.7515563	3.9855051	13.116953	5.2123423	11.76573	5.4066691	0.38964272	5.4524698	-0.74953979	-0.81707257	-0.47000799	-0.36714935	0.090191253	0.069303557	2.0966742	2.090143	-0.87473977	-1.3703432	-0.39955536	-0.24521233	0.083001055	0.1510638	2.142365	2.1883729	-0.49396566	-0.47907156	-0.2347647	-0.20004645	0.22059856	0.17579947	2.3676488	2.3837216	0.10061351	0.015019448	5.781702	1.9816669	9.1913824	6.4235063	3.5506637	1.8736858	-0.43859327	1.4830941	-0.24895953	1.4830941	-0.6857931	-1.6928421	0	0	1.9090322	4.2678924	4.184422	4.040843	-1.9831018	0	4.6206975	14	14	14	1.0896726	1	5.7037544	0	11	8.1000004	6.6942148	3.4082839	10	2.2857144	10.68309	5.2554688	6.4808183	2.0894046	9.654047	1.336655	6.2941055	1.09808	4	2	2	2	0	0	0.029999999	1.184	-0.33794001	-2.11092	3.4194822	3.4425669	-56001.145	-38729.516	-239364.28	-177262.45	-198.6937	-17.79425	-9.9994898	-9.6228704	9.9994898	9.6228704	0.71140999	-0.39816001	4.2189078	4.0589261	0	0.16724233	0.26342458	0.93004197	0.74091768	0	6	0	1	6	1	0	0	1.3525467	0.93862975	-1.3525467	-0.93862975	0.19250548	0.26582408	0.24490669	0.38977951	72.880463	15.004698	0	17.061544	0	0	0	17.238026	20.648346	12.949531	29.416998	0	0	0	0	45.466026	0	24.509808	0	19.760618	0	0	0	27.133842	13.566921	15.535081	6.6511192	0.49974865	0.78243309	0.33677369	0.59163827	0.23017582	0.13262282	0.50025135	0.21756692	0.66322631	0.40836176	0.27007553	0.084944107	92.641083	119.2801	62.429539	90.193871	42.668922	20.21804	92.734268	33.167572	122.94581	62.253799	50.065342	12.949531	0.5	0.40000001	1	0.66666669	3.3069882	3.3851993	-51366.672	-35572.828	-232533.91	-173424.64	-190.58031	-23.6556	-9.3924198	-9.6903696	9.3924198	9.6903696	-0.24436	-0.31608999	1554.7273	729.42969	247.95515	191.73344	1378.8894	539.27649	1482.61	727.84949	914.07343	213.15866	232.73378	514.69073	407.92004	1.5803201	185.37535	152.44768	185.37535	152.44768	4	3	0	0	2.9536805	2.3230469	0	1	0.090909094	0.1	0.66900003	1.09392	0	32.897186	15.490929	5.2587838	47.724434	0	85.237579	0	0	30.233366	0	0	0	0	0	70.572739	37.736813	0	32.21954	33.326015	4.1831598	3.9696901	47.724434	23.862217	0	0	50.770454	0	0	6.37115	0	32.897186	37.736813	70.572739	49.958057	5.2587838	32.21954	33.326015	2.7309811	2.343612	1.0607556	1.432463	0.86625725	0.28721869	74.599998	43.09	0.64681429	0.72192812	4.321928	4.321928	2.9078338	2.2245147	6.526093	6.3255587	185.37535	152.44768	202.2561	193.57848	154.125	140.375	193.18199	162.81767	0	13.566921	0	17.742489	86.946716	97.059509	29.416998	12.949531	54.267685	31.30941	2.4366622	5.8931985	0.055872351	0.22512236	3.0084426	2.9285431	2.6627109	2.0772357	1.828123	1.1664014	0.94966197	0.48307699	0.4788653	0.22631633	0.18994801	0.091122448	0.031217277	0.037723511	0	0.002318737	341.375	439.625	185.875	255.25	136.25	194	107.125	170.875	81.875	147	60.5	104	30	58.375	7.625	31.875	0.5	6.5	1.8708287	0.5	2.2912879	6.5192022	1.5	0.5	2.0615528	0.5	0.70710677	1	-1.9500402	-2.0950401	-1.9458994	-2.0781298	-1.9450972	-2.0758641	-5.6666646	-6.4584117	-5.6168437	-6.4049492	-5.5434451	-5.9722304	1.2331665	1.1572834	316.75	135.125	432	145.375	306.375	101.75	127.375	38.5	52.75	16.25	18.25	7.25	3	3	0	0.25	0.40000001	0.11340206	0.17036173	0.045354791	0.77455592	1.1332322	0.77486062	1.0308877	0.9028483	1.256081	1.068365	1.5414611	1.2720863	1.802081	1.4334673	1.5866282	1.0844188	0.74815756	2.668174	0.46073383	0.50217342	0.91160041	0.70983303	2.3083344	1.0085692	3.3034763	1.4739681	4.1188235	1.6358693	4.6437812	2.195617	5.2100401	2.7215586	5.532908	0	5.4720721	1.2455982	1.2791324	329.05875	286.81549	409.875	366.875	901.375	691.75	615	368.375	337.25	167.5	135.75	57.375	54.5	22	18.25	7.75	3	3	0	0.25	584.625	556.625	183	223	30.875	65.75	8.375	18.875	1.75	5.75	0	0.5	0	0	178.20799	135.166	204	117	8	11	42	46
"3,3'-thiodipropionic acid"	4-methylbenzamide	Yes	OP	S(CCC(=O)O)CCC(=O)O	O=C(N)c1ccc(C)cc1	2.4073458	3.805017	-54976.996	-38643.016	-238914.28	-177404.09	-202.2048	-23.245331	-9.0167398	-9.65347	9.0167398	9.65347	0.22254001	-0.21768001	23.33593	21.983137	365.41269	321.11249	365.41269	321.11249	0	1	0	1	2	0	3	0	4	1	0	6	21	19	4	1	8	2	11	10	5	7	35.509609	28.181297	1.6909338	1.4832262	6	8	0	0	0	10	9	0	0	1	4	1	0	1	0	2.9224656	2.3101141	-2.4787278	-2.2873402	-0.51662642	-0.64700824	0.4485645	0.69764048	2.5097871	2.2483799	-2.4773335	-2.4589057	-0.47954595	-0.53807992	0.39451656	0.69487619	2.5516443	2.3756328	-2.2017922	-1.9910978	-0.30412439	-0.47558349	0.58353126	0.85431087	2.8067472	2.5595021	15.12807	10.136863	6	1	0.60000002	0.1	0	6	20	19	2	1	10	10	6	2	6	1	0.60000002	0.1	18	12	0	0	8.6902342	7.5604777	6.7640958	5.7949996	3.8284271	4.809401	3.9831276	5.5604777	5.1258979	4.6983771	4.2946196	3.0641665	1.7071068	2.5713673	1.8164966	3.5436769	0	0	0	0	1.1562563	0.96289223	0.88110071	0.6982491	8	6	-43.740486	1.7620943	6.7277756	2.2089384	-64.375427	-15.279956	-63.985783	-9.8216419	0.000232549	4.26E-14	0	0	4.43E+08	3.92E+09	-2.001792	-1.7270333	4.43E+08	3.92E+09	-21.606573	-12.511865	1.7515563	3.9617312	13.116953	5.1879759	11.76573	5.4130669	0.38964272	5.4583135	-0.74953979	-0.8170014	-0.47000799	-0.38691753	0.090191253	0.080421023	2.0966742	2.0835216	-0.87473977	-1.3703294	-0.39955536	-0.26386139	0.083001055	0.16445385	2.142365	2.1845284	-0.49396566	-0.47882202	-0.2347647	-0.21605732	0.22059856	0.19305076	2.3676488	2.3775785	0.10061351	0.013499177	5.781702	1.9816463	9.1913824	6.4246197	3.5506637	1.8747274	-0.43859327	1.4827996	-0.24895953	1.4827996	-0.6857931	-1.6924021	0	0	1.9090322	4.2678924	4.184422	4.040843	-1.9831018	0	4.6206975	14	14	14	1.0896726	1	5.7037544	0	11	8.1000004	6.6942148	3.4082839	10	2.2857144	10.68309	5.2554688	6.4808183	2.0894046	9.654047	1.336655	6.2941055	1.09808	4	2	2	2	0	0	0.029999999	1.147	-0.33794001	-2.11092	3.4194822	3.4966872	-56001.145	-38729.77	-239364.28	-176482.55	-198.6937	-18.04668	-9.9994898	-9.6500702	9.9994898	9.6500702	0.71140999	-0.46908	4.2189078	4.0589261	0	0.16724233	0.17617375	0.93004197	0.82792163	0	6	0	1	6	1	0	0	1.3525467	0.93841612	-1.3525467	-0.93841612	0.19250548	0.26587591	0.24490669	0.38986835	72.880463	15.004698	0	17.061544	0	0	0	17.238026	20.648346	12.949531	29.416998	0	0	0	0	43.257484	0	26.718348	0	19.760618	0	0	0	27.133842	13.566921	15.535081	6.6511192	0.49974865	0.78243309	0.33677369	0.59163827	0.23017582	0.13262282	0.50025135	0.21756692	0.66322631	0.40836176	0.27007553	0.084944107	92.641083	119.2801	62.429539	90.193871	42.668922	20.21804	92.734268	33.167572	122.94581	62.253799	50.065342	12.949531	0.5	0.5	1	1	3.3069882	3.7616386	-51366.672	-35572.949	-232533.91	-172734.45	-190.58031	-23.77895	-9.3924198	-9.6449203	9.3924198	9.6449203	-0.24436	-0.34959999	1554.7273	773.29382	247.95515	135.95567	1378.8894	638.9184	1482.61	771.71356	914.07343	253.41277	232.73378	518.30072	407.92004	1.5803201	185.37535	152.44768	185.37535	152.44768	4	3	0	0	2.9536805	2.3918753	0	1	0.090909094	0.1	0.66900003	1.09392	0	32.897186	15.490929	5.2587838	47.724434	0	85.237579	0	0	30.233366	0	0	0	0	0	70.572739	37.736813	0	32.21954	33.326015	4.1831598	3.9696901	47.724434	23.862217	0	0	50.770454	0	0	6.37115	0	32.897186	37.736813	70.572739	49.958057	5.2587838	32.21954	33.326015	2.7309811	2.4720409	1.0607556	1.3010706	0.86625725	0.28721645	74.599998	43.09	0.64681429	0.72192812	4.321928	4.321928	2.9078338	2.3442218	6.526093	6.3056221	185.37535	152.44768	202.2561	193.57848	154.125	140.375	193.18199	162.1768	0	13.566921	0	17.742489	86.946716	97.059509	29.416998	12.949531	54.267685	31.30941	2.4366622	6.2479401	0.055872351	0.23329835	3.0084426	2.9396281	2.6627109	2.1289504	1.828123	1.164983	0.94966197	0.48218927	0.4788653	0.22758242	0.18994801	0.094376348	0.031217277	0.038869463	0	0.003747573	341.375	446.5	185.875	259.75	136.25	195.75	107.125	173.25	81.875	152.875	60.5	114.625	30	67.75	7.625	36	0.5	2.0615528	1.8708287	0.5	2.2912879	1.5811388	1.5	0.5	2.0615528	0.5	0.70710677	0.70710677	-1.9500402	-2.0697124	-1.9458994	-2.0691376	-1.9450972	-2.0578001	-5.6666646	-6.3207417	-5.6168437	-6.2385993	-5.5434451	-5.9944386	1.2331665	1.162964	316.75	143.25	432	150.625	306.375	99.875	127.375	36.75	52.75	16.125	18.25	8	3	3.25	0	0.25	0.40000001	0.11302682	0.17036173	0.05050505	0.77455592	1.1418591	0.77486062	1.1099908	0.9028483	1.4421363	1.068365	1.7202605	1.2720863	1.9524918	1.4334673	1.4032946	1.0844188	0.52573556	2.668174	0.54823792	0.50217342	0.93121225	0.70983303	2.3865438	1.0085692	3.502857	1.4739681	4.3332839	1.6358693	4.8114443	2.195617	5.4735327	2.7215586	5.5899043	0	5.3257923	1.2455982	1.26926	329.05875	286.58432	409.875	363.75	901.375	701.375	615	377.625	337.25	166.125	135.75	56.375	54.5	22.125	18.25	8.75	3	3.25	0	0.25	584.625	558.125	183	227	30.875	66.25	8.375	19.625	1.75	6	0	0.75	0	0	178.20799	135.166	204	120	8	11	42	46
Malic acid	2-nitrobenzoic acid	No	OP	O=C(O)C(O)CC(=O)O	O=[N+]([O-])c1c(C(=O)O)cccc1	1.5393573	6.3540125	-50700.617	-56506.293	-193291.72	-253935.31	-238.26286	-56.293678	-11.52555	-10.89665	11.52555	10.89665	0.55717999	-1.31308	15.050758	19.961966	285.18698	315.18402	285.18698	315.18402	0	1	0	1	2	0	3	0	5	2	0	6	15	17	5	2	10	4	9	12	2	7	23.483944	30.225744	1.5655962	1.7779849	4	7	0	0	0	6	5	0	0	1	5	4	0	0	0	3.41747	2.5854459	-2.3750038	-2.1301708	-0.57109618	-0.58933073	0.55431527	0.65857124	2.5229843	2.2703171	-2.5496554	-2.1223109	-0.58060384	-0.50704771	0.45514345	0.7210108	2.3725088	2.3255181	-2.1868501	-1.8805166	-0.38293737	-0.43030608	0.67162937	0.7895571	2.7025621	2.5042048	8.4752417	7.6800351	3	2	0.375	0.16666667	0	6	14	17	2	2	8	12	4	1	3	2	0.375	0.16666667	12	9	0	0	7.4391575	9.1378279	4.4425945	5.9285731	2.284457	3.809401	2.4391575	4.5604777	4.036581	5.6258979	2.1641376	3.0938363	1.0504768	2.0773504	1.1498299	2.9831634	1	0	1	0	1.2892981	1.2310865	0.96094167	0.89415747	5	5	-7.3393712	20.702192	5.6087723	7.2294078	-34.827438	-14.847375	-34.088264	-1.4736782	7.55E-05	0.000189208	0	0	1.39E+09	1.69E+12	-4.1429849	-4.4527168	1.39E+09	1.69E+12	-20.837627	-14.593345	1.744642	3.2006845	13.40046	18.743385	19.395401	11.745589	0.73917544	13.373696	-0.75970745	-0.72897232	-0.49458456	-0.46389544	0.14522955	0.12072768	1.9724836	2.0788631	-0.93471968	-0.85474324	-0.49180147	-0.31031492	0.038335163	0.18724751	1.8352696	2.1476982	-0.50201374	-0.49113667	-0.25396827	-0.21994182	0.23831475	0.23353656	2.1572213	2.3203974	0.24445905	0.030673778	5.4944606	5.0317793	10.278439	5.4978933	2.571224	2.5286608	-1.4709896	1.2734691	-1.2413918	1.5423065	0.45312041	-2.0915129	0	0	1.9093009	5.4038501	2.8045599	4.1094437	-1.9946911	-0.99922603	3.7752619	3.8890491	14	14	1.0366744	1.0063382	7.5503111	4.2709265	9	10.083333	3.9200001	4.296875	4.5	2.4930749	7.1872501	6.7430162	3.03104	2.7548637	3.3716249	1.5457405	2.4205379	1.5480075	5	5	3	1	0	0	-1.1849999	1.516	0.73839998	-2.14451	1.3778665	5.8332024	-50938.016	-56673.402	-194137.05	-252318.98	-230.22131	-48.662449	-11.47347	-10.63893	11.47347	10.63893	0.51165998	-1.2446899	2.6438894	3.9593544	1	0.45371258	0.50363976	0.84437102	0.56691289	0	6	0	1	3	2	0	0	1.5691146	1.2613411	-1.5691146	-1.2613411	0.1841308	0.23611037	0.2429779	0.25950474	8.5307722	12.254904	12.9667	21.089579	4.9049287	2.2085397	0	0	30.972517	10.324173	29.416998	21.408051	0	0	0	12.254904	0	24.509808	0	0	0	0	0	27.133842	47.497971	23.30262	7.7675405	0.19239752	0.4539279	0.36753666	0.57766032	0.36753666	0.34689355	0.80760247	0.54607213	0.63246334	0.42233968	0.4400658	0.19917855	26.402401	72.317734	50.436462	92.03022	50.436462	55.265511	110.82598	86.997734	86.791916	67.285248	60.389515	31.732224	0.40000001	0.40000001	0.66666669	0.66666669	1.5492615	6.0714993	-46954.199	-51663.715	-189909.34	-246172.5	-229.24678	-68.8899	-11.45342	-10.9046	11.45342	10.9046	0.50256002	-1.28169	560.20123	852.42932	221.202	414.6886	411.66272	466.78662	487.53772	823.38336	241.19333	384.44003	86.162277	436.20477	232.8456	31.784515	137.22838	159.31546	137.22838	159.31546	3	3	0	1	2.0439897	2.2584734	0	1	0	0	-1.0934	1.293	25.385227	0	15.490929	14.83108	54.193081	0	50.770454	76.320236	0	27.047791	0	0	0	0	0	70.572739	18.868406	0	0	2.7567475	2.58954	4.0055699	47.724434	30.947832	25.385227	0	50.770454	76.320236	6.4686494	3.185575	0	2.7567475	18.868406	70.572739	15.490929	7.7454643	0	0	1.60786	1.9347379	1.259228	1.6330873	0.79497099	0.33884865	94.830002	83.120003	0.71696228	0.65002245	4	4.5849624	2.2607846	2.2819316	5.9966536	6.8899331	137.22838	159.31546	139.53708	186.90221	104	135.75	139.07541	162.56578	0	0	0	0	24.267014	76.170105	29.416998	48.639549	67.834602	27.133842	1.0430367	4.733634	0.021743516	0.14361867	3.2906959	2.9683447	2.9932897	2.4274874	2.3966596	1.6398383	1.5454051	0.84196991	0.83472466	0.32915705	0.3535319	0.073528334	0.087564424	0.003252617	0.027780995	0	143.5	418.5	77.625	226.25	53.5	163.375	36.75	132.375	25.125	111.625	16.25	85.75	8.375	47.625	2.375	24.125	0.86602539	7.0887237	0.5	6.8738637	0.70710677	0.70710677	0.5	0.5	1.118034	0.70710677	0.70710677	0.5	-1.9718407	-2.2728889	-1.7751547	-2.2499936	-1.7277142	-2.2314031	-7.1821656	-5.4909844	-7.0984507	-5.2129159	-7.0223408	-4.9392242	1.1777283	1.1661441	326.625	191.625	437.375	283	328.5	231.875	157	91.5	69.125	28.25	25.5	7	6.75	0.25	1.875	0	1.3387851	0.17750573	0.70068026	0.052880075	1.143117	1.4815019	1.0764155	1.5059248	1.0433309	1.6592076	1.2477521	2.1005094	1.5378264	2.3891401	2.1036892	2.4459577	2.7932026	1.637305	1.7735959	0.90588033	0.33276126	0.45692596	0.37042975	1.4336166	0.39267737	2.0111544	0.26916856	2.5311062	0.19140676	3.0805688	0.8138063	4.1225567	2.5497499	4.9418616	3.5384538	0	1.1669935	1.2744392	251.60809	291.3046	293.625	371.25	794.625	769.375	603.375	482.625	373.625	260	169.25	95.375	71.625	29	25.75	7	6.75	0.25	1.875	0	468	577.75	166	199.625	45.125	28.125	12.25	3.875	2.5	0.75	0.25	0	0	0	134.08699	167.12	96	188	8	16	36	56
Malic acid	3-nitrobenzoic acid	No	OP	O=C(O)C(O)CC(=O)O	O=[N+]([O-])c1cc(C(=O)O)ccc1	1.5393573	3.3179007	-50700.617	-56512.535	-193291.72	-246337.03	-238.26286	-62.5326	-11.52555	-10.97054	11.52555	10.97054	0.55717999	-1.46244	15.050758	19.961966	285.18698	319.88965	285.18698	319.88965	0	1	0	1	2	0	3	0	5	2	0	6	15	17	5	2	10	4	9	12	2	7	23.483944	30.225744	1.5655962	1.7779849	4	7	0	0	0	6	5	0	0	1	5	4	0	0	0	3.41747	2.4419808	-2.3750038	-2.1325345	-0.57109618	-0.60297489	0.55431527	0.66774911	2.5229843	2.246711	-2.5496554	-2.1157587	-0.58060384	-0.52026588	0.45514345	0.73094034	2.3725088	2.3240469	-2.1868501	-1.8773893	-0.38293737	-0.44095275	0.67162937	0.80073094	2.7025621	2.4975996	8.4752417	7.6800351	3	2	0.375	0.16666667	0	6	14	17	2	2	8	12	4	1	3	2	0.375	0.16666667	12	9	0	0	7.4391575	9.1378279	4.4425945	5.9285731	2.284457	3.809401	2.4391575	4.5604777	4.036581	5.6090608	2.1641376	3.0878534	1.0504768	2.0713673	1.1498299	2.9663265	1	0	1	0	1.2892981	1.2276951	0.96094167	0.89415747	5	6	-7.3393712	30.820707	5.6087723	7.124001	-34.827438	2.9053838	-34.088264	12.996028	7.55E-05	-1.11E-14	0	0	1.39E+09	5.45E+11	-4.1429849	-3.4078498	1.39E+09	5.45E+11	-20.837627	-12.262068	1.744642	3.0656977	13.40046	13.737476	19.395401	7.6349802	0.73917544	10.090644	-0.75970745	-0.71262687	-0.49458456	-0.46935239	0.14522955	0.14153688	1.9724836	2.0649443	-0.93471968	-0.85437024	-0.49180147	-0.35036027	0.038335163	0.19577299	1.8352696	2.1428103	-0.50201374	-0.49121353	-0.25396827	-0.22698547	0.23831475	0.23925696	2.1572213	2.3130014	0.24445905	0	5.4944606	5.1219287	10.278439	5.8744531	2.571224	2.9842839	-1.4709896	1.1375784	-1.2413918	1.4041466	0.45312041	-2.000941	0	0	1.9093009	5.3978744	2.8045599	4.1086416	-1.9946911	-0.99786597	3.7752619	4.3301258	14	14	1.0366744	1.0153724	7.5503111	3.6662633	9	10.083333	3.9200001	4.296875	4.5	2.7777777	7.1872501	6.7430162	3.03104	2.7548637	3.3716249	1.7222602	2.4205379	1.5480075	5	5	3	1	0	0	-1.1849999	1.5549999	0.73839998	-2.14451	1.3778665	4.4463406	-50938.016	-56674.18	-194137.05	-244828.23	-230.22131	-49.441441	-11.47347	-10.68432	11.47347	10.68432	0.51165998	-1.50894	2.6438894	3.955616	1	0.45371258	0.24543263	0.84437102	0.75456738	0	6	0	1	3	2	0	0	1.5691146	1.2066463	-1.5691146	-1.2066463	0.1841308	0.2415372	0.2429779	0.27140298	8.5307722	24.509808	12.9667	23.298119	4.9049287	0	0	0	30.972517	10.324173	29.416998	21.408051	0	0	0	12.254904	0	12.254904	0	0	0	0	0	27.133842	47.497971	23.30262	7.7675405	0.19239752	0.4539279	0.36753666	0.50073808	0.36753666	0.34689355	0.80760247	0.54607213	0.63246334	0.49926195	0.4400658	0.19917855	26.402401	72.317734	50.436462	79.775314	50.436462	55.265511	110.82598	86.997734	86.791916	79.540146	60.389515	31.732224	0.40000001	0.5	0.66666669	1	1.5492615	3.3706806	-46954.199	-51668.234	-189909.34	-239102.72	-229.24678	-73.060822	-11.45342	-10.94373	11.45342	10.94373	0.50256002	-1.4852	560.20123	1093.5754	221.202	268.39908	411.66272	825.17633	487.53772	1093.5754	241.19333	271.76022	86.162277	821.81525	232.8456	0	137.22838	159.31546	137.22838	159.31546	3	3	0	1	2.0439897	2.5580566	0	1	0	0.75	-1.0934	1.293	25.385227	0	15.490929	14.83108	54.193081	0	50.770454	76.320236	0	27.047791	0	0	0	0	0	70.572739	18.868406	0	0	2.7567475	2.58954	4.0055699	47.724434	30.947832	25.385227	0	50.770454	76.320236	6.4686494	3.185575	0	2.7567475	18.868406	70.572739	15.490929	7.7454643	0	0	1.60786	2.1152375	1.259228	1.5793339	0.79497099	0	94.830002	83.120003	0.71696228	0.65002245	4	4.5849624	2.2607846	2.4735358	5.9966536	6.8644905	137.22838	159.31546	139.53708	186.90221	104	136.125	139.07541	163.06297	0	0	0	0	24.267014	76.170105	29.416998	48.639549	67.834602	27.133842	1.0430367	3.2753377	0.021743516	0.15226351	3.2906959	3.0238528	2.9932897	2.639766	2.3966596	1.9439275	1.5454051	0.7341072	0.83472466	0.31604984	0.3535319	0.10906146	0.087564424	0.020932784	0.027780995	0	143.5	460.25	77.625	262.625	53.5	185	36.75	146.25	25.125	118.5	16.25	93.625	8.375	66.875	2.375	44.75	0.86602539	0.5	0.5	0.70710677	0.70710677	0.5	0.5	0.5	1.118034	1	0.70710677	0.5	-1.9718407	-2.3460646	-1.7751547	-2.3408315	-1.7277142	-2.3273988	-7.1821656	-5.8162389	-7.0984507	-5.7057824	-7.0223408	-5.6180167	1.1777283	1.1805353	326.625	219	437.375	314.375	328.5	246.375	157	82.875	69.125	28.75	25.5	10	6.75	1.875	1.875	0	1.3387851	0.15945946	0.70068026	0.068376072	1.143117	0.70992792	1.0764155	0.65453178	1.0433309	0.68254882	1.2477521	0.78135705	1.5378264	0.88077247	2.1036892	0.78107303	2.7932026	0.51429343	1.7735959	0.61047041	0.33276126	0.27809304	0.37042975	0.56661576	0.39267737	0.93701535	0.26916856	1.9095407	0.19140676	2.6019382	0.8138063	3.4157531	2.5497499	3.7768512	3.5384538	0	1.1669935	1.2615823	251.60809	296.15588	293.625	373.625	794.625	822.75	603.375	529.125	373.625	276.5	169.25	86.75	71.625	29.5	25.75	10	6.75	1.875	1.875	0	468	603.75	166	214.75	45.125	30.125	12.25	3.875	2.5	0.75	0.25	0	0	0	134.08699	167.12	96	197	8	15	36	56
Malic acid	4-nitrobenzoic acid	No	OP	O=C(O)C(O)CC(=O)O	O=[N+]([O-])c1ccc(C(=O)O)cc1	1.5393573	3.4239056	-50700.617	-56511.996	-193291.72	-244269.45	-238.26286	-61.994289	-11.52555	-10.89753	11.52555	10.89753	0.55717999	-1.73095	15.050758	19.961966	285.18698	321.18588	285.18698	321.18588	0	1	0	1	2	0	3	0	5	2	0	6	15	17	5	2	10	4	9	12	2	7	23.483944	30.225744	1.5655962	1.7779849	4	7	0	0	0	6	5	0	0	1	5	4	0	0	0	3.41747	2.3313606	-2.3750038	-2.1332881	-0.57109618	-0.61680239	0.55431527	0.68517178	2.5229843	2.2399044	-2.5496554	-2.1139612	-0.58060384	-0.52472401	0.45514345	0.75765908	2.3725088	2.3236077	-2.1868501	-1.8764277	-0.38293737	-0.4641057	0.67162937	0.82216877	2.7025621	2.4956498	8.4752417	7.6800351	3	2	0.375	0.16666667	0	6	14	17	2	2	8	12	4	1	3	2	0.375	0.16666667	12	9	0	0	7.4391575	9.1378279	4.4425945	5.9285731	2.284457	3.809401	2.4391575	4.5604777	4.036581	5.6090608	2.1641376	3.0878534	1.0504768	2.0713673	1.1498299	2.9663265	1	0	1	0	1.2892981	1.2154181	0.96094167	0.89415747	5	7	-7.3393712	36.625065	5.6087723	7.1043973	-34.827438	9.0390482	-34.088264	19.180468	7.55E-05	-2.77E-14	0	0	1.39E+09	1.97E+12	-4.1429849	-4.0104113	1.39E+09	1.97E+12	-20.837627	-12.274323	1.744642	3.1228781	13.40046	13.744118	19.395401	7.2173209	0.73917544	10.14142	-0.75970745	-0.69639415	-0.49458456	-0.46420157	0.14522955	0.13456658	1.9724836	2.0592437	-0.93471968	-0.85413015	-0.49180147	-0.32735738	0.038335163	0.19468829	1.8352696	2.1402073	-0.50201374	-0.49112451	-0.25396827	-0.23003867	0.23831475	0.24034032	2.1572213	2.3093266	0.24445905	0	5.4944606	5.1395617	10.278439	5.9470911	2.571224	3.0759397	-1.4709896	1.1095557	-1.2413918	1.3800148	0.45312041	-1.9843236	0	0	1.9093009	5.401701	2.8045599	4.1091552	-1.9946911	-0.99738365	3.7752619	4.4188299	14	14	1.0366744	1.0183356	7.5503111	3.5447857	9	10.083333	3.9200001	4.296875	4.5	2.7777777	7.1872501	6.7430162	3.03104	2.7548637	3.3716249	1.7222602	2.4205379	1.5480075	5	5	3	1	0	0	-1.1849999	1.518	0.73839998	-2.14451	1.3778665	3.910464	-50938.016	-56675.496	-194137.05	-242876.14	-230.22131	-50.748821	-11.47347	-10.61972	11.47347	10.61972	0.51165998	-1.43768	2.6438894	3.955616	1	0.45371258	0.13843702	0.84437102	0.86156297	0	6	0	1	3	2	0	0	1.5691146	1.1885309	-1.5691146	-1.1885309	0.1841308	0.24504295	0.2429779	0.27554139	8.5307722	26.718348	12.9667	21.089579	4.9049287	0	0	0	30.972517	10.324173	29.416998	21.408051	0	0	0	24.509808	0	0	0	0	0	0	0	27.133842	47.497971	23.30262	7.7675405	0.19239752	0.4539279	0.36753666	0.50073808	0.36753666	0.34689355	0.80760247	0.54607213	0.63246334	0.49926195	0.4400658	0.19917855	26.402401	72.317734	50.436462	79.775314	50.436462	55.265511	110.82598	86.997734	86.791916	79.540146	60.389515	31.732224	0.40000001	0.42857143	0.66666669	0.75	1.5492615	3.7504435	-46954.199	-51667.707	-189909.34	-236947.09	-229.24678	-72.882149	-11.45342	-10.89008	11.45342	10.89008	0.50256002	-1.69427	560.20123	1226.1533	221.202	169.74501	411.66272	1056.4083	487.53772	1226.1533	241.19333	351.8157	86.162277	874.33759	232.8456	0	137.22838	159.31546	137.22838	159.31546	3	4	0	0	2.0439897	2.708683	0	1	0	0	-1.0934	1.293	25.385227	0	15.490929	14.83108	54.193081	0	50.770454	76.320236	0	27.047791	0	0	0	0	0	70.572739	18.868406	0	0	2.7567475	2.58954	4.0055699	47.724434	30.947832	25.385227	0	50.770454	76.320236	6.4686494	3.185575	0	2.7567475	18.868406	70.572739	15.490929	7.7454643	0	0	1.60786	2.3501408	1.259228	1.33769	0.79497099	0	94.830002	83.120003	0.71696228	0.65002245	4	4.5849624	2.2607846	2.6133058	5.9966536	6.8320513	137.22838	159.31546	139.53708	186.90221	104	137.5	139.07541	162.22215	0	0	0	0	24.267014	76.170105	29.416998	48.639549	67.834602	27.133842	1.0430367	2.8021433	0.021743516	0.17614825	3.2906959	3.0802639	2.9932897	2.7987235	2.3966596	2.2440007	1.5454051	0.69288176	0.83472466	0.25789443	0.3535319	0.047577064	0.087564424	0.005552572	0.027780995	0	143.5	448.5	77.625	259.125	53.5	182.75	36.75	138	25.125	103.375	16.25	81.375	8.375	62.375	2.375	46.625	0.86602539	0.5	0.5	0.5	0.70710677	1	0.5	1	1.118034	1.118034	0.70710677	0.5	-1.9718407	-2.3162749	-1.7751547	-2.3135495	-1.7277142	-2.3052547	-7.1821656	-5.3163619	-7.0984507	-5.2465367	-7.0223408	-5.1376472	1.1777283	1.1819232	326.625	232.875	437.375	346.875	328.5	270.875	157	72.125	69.125	22.5	25.5	3.375	6.75	0.625	1.875	0	1.3387851	0.12859097	0.70068026	0.025362318	1.143117	0.52892375	1.0764155	0.50073993	1.0433309	0.42470616	1.2477521	0.30174422	1.5378264	0.28244919	2.1036892	0.24912761	2.7932026	0.41721895	1.7735959	0.64258498	0.33276126	0.1815457	0.37042975	0.15522556	0.39267737	0.24244481	0.26916856	1.3889649	0.19140676	2.397295	0.8138063	4.231811	2.5497499	6.3769078	3.5384538	0	1.1669935	1.2547381	251.60809	293.98566	293.625	368.875	794.625	843.625	603.375	569.875	373.625	295.5	169.25	76	71.625	23.5	25.75	3.5	6.75	0.625	1.875	0	468	610.75	166	223	45.125	24.625	12.25	3.875	2.5	1	0.25	0.125	0	0	134.08699	167.12	96	206	8	15	36	56
Malic acid	2-hydroxybenzoic acid	No	OP	O=C(O)C(O)CC(=O)O	O=C(O)c1c(O)cccc1	1.5393573	2.2092648	-50700.617	-44749.195	-193291.72	-188477.86	-238.26286	-113.93039	-11.52555	-9.4849396	11.52555	9.4849396	0.55717999	-0.57546002	15.050758	18.726757	285.18698	297.78552	285.18698	297.78552	0	1	0	1	2	0	3	0	5	3	0	6	15	16	5	3	10	6	9	10	2	6	23.483944	24.083853	1.5655962	1.5052408	4	7	0	0	0	6	6	0	0	0	5	3	0	0	0	3.41747	2.4522195	-2.3750038	-2.1709793	-0.57109618	-0.62934113	0.55431527	0.68945879	2.5229843	2.1936312	-2.5496554	-2.1012006	-0.58060384	-0.55085629	0.45514345	0.7430222	2.3725088	2.3323722	-2.1868501	-1.8643987	-0.38293737	-0.4516463	0.67162937	0.82462782	2.7025621	2.4917603	8.4752417	7.517242	3	1	0.375	0.1	0	6	14	16	2	1	8	10	4	1	3	1	0.375	0.1	12	9	0	0	7.4391575	7.5604777	4.4425945	5.1120768	2.284457	3.809401	2.4391575	4.5604777	4.036581	4.7152143	2.1641376	2.728688	1.0504768	2.0773504	1.1498299	2.9831634	1	0	1	0	1.2892981	1.1161374	0.96094167	0.80527097	5	5	-7.3393712	9.8512259	5.6087723	5.6355033	-34.827438	-14.146286	-34.088264	-8.6827421	7.55E-05	9.16E-07	0	0	1.39E+09	2.94E+10	-4.1429849	-2.8619123	1.39E+09	2.94E+10	-20.837627	-11.879991	1.744642	3.4456532	13.40046	17.286829	19.395401	9.4528112	0.73917544	5.4635439	-0.75970745	-0.75821775	-0.49458456	-0.48944166	0.14522955	0.15040919	1.9724836	1.9886007	-0.93471968	-0.85426527	-0.49180147	-0.35058248	0.038335163	0.1821873	1.8352696	2.1185956	-0.50201374	-0.42783704	-0.25396827	-0.23844305	0.23831475	0.25775439	2.1572213	2.2727766	0.24445905	0.017509794	5.4944606	3.0430934	10.278439	6.6146646	2.571224	1.6588919	-1.4709896	0.64015943	-1.2413918	0.90837193	0.45312041	-1.2585945	0	0	1.9093009	4.4170513	2.8045599	3.6347482	-1.9946911	-1.0069259	3.7752619	4.9767804	14	14	1.0366744	1.1925596	7.5503111	2.792654	9	8.1000004	3.9200001	3.4082839	4.5	1.9911112	7.1872501	5.5951948	3.03104	2.2441437	3.3716249	1.2599444	2.4205379	1.2556422	5	3	3	2	0	0	-1.1849999	1.273	0.73839998	-0.99233001	1.3778665	1.5429585	-50938.016	-44891.316	-194137.05	-187387.88	-230.22131	-114.00329	-11.47347	-9.2571297	11.47347	9.2571297	0.51165998	-0.34658	2.6438894	3.5745182	0	0.45371258	0.34659702	0.84437102	0.69053531	0	6	0	1	3	1	0	0	1.5691146	1.1435173	-1.5691146	-1.1435173	0.1841308	0.25686762	0.2429779	0.31399009	8.5307722	0	12.9667	27.728603	4.9049287	0	0	0	30.972517	20.648346	29.416998	14.708499	0	0	0	24.509808	0	24.509808	0	0	0	0	0	27.133842	13.566921	23.30262	15.535081	0.19239752	0.54351544	0.36753666	0.55324155	0.36753666	0.20609452	0.80760247	0.45648456	0.63246334	0.44675845	0.4400658	0.25039005	26.402401	76.748222	50.436462	78.12162	50.436462	29.102001	110.82598	64.458847	86.791916	63.085449	60.389515	35.356846	0.40000001	0.40000001	0.66666669	0.66666669	1.5492615	2.0402913	-46954.199	-41581.129	-189909.34	-184630.39	-229.24678	-112.35474	-11.45342	-9.3831501	11.45342	9.3831501	0.50256002	-0.57612002	560.20123	630.51788	221.202	214.55222	411.66272	427.45859	487.53772	619.02496	241.19333	249.78767	86.162277	367.12866	232.8456	13.601581	137.22838	141.20706	137.22838	141.20706	3	3	0	0	2.0439897	2.1365707	0	1	0	0.69999999	-1.0934	1.0904	25.385227	25.385227	15.490929	7.7454643	54.193081	0	50.770454	25.385227	0	27.047791	0	0	0	0	0	70.572739	18.868406	0	0	5.2434282	2.58954	3.5066099	47.724434	23.862217	25.385227	25.385227	50.770454	25.385227	6.4686494	8.4290028	0	0	18.868406	70.572739	15.490929	7.7454643	0	0	1.60786	1.9955703	1.259228	1.4570894	0.79497099	0.264063	94.830002	57.529999	0.71696228	0.72192812	4	4.321928	2.2607846	2.1508632	5.9966536	6.3392239	137.22838	141.20706	139.53708	171.52238	104	123.75	139.07541	146.84282	0	0	0	0	24.267014	73.901039	29.416998	14.708499	67.834602	40.700764	1.0430367	4.1316624	0.021743516	0.12891091	3.2906959	3.0399685	2.9932897	2.3863378	2.3966596	1.3811328	1.5454051	0.76460892	0.83472466	0.37496516	0.3535319	0.10444269	0.087564424	0.003713427	0.027780995	0	143.5	369.625	77.625	202.75	53.5	151.75	36.75	131.625	25.125	114	16.25	93.375	8.375	50.625	2.375	21	0.86602539	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.5	1.118034	0.5	0.70710677	0.70710677	-1.9718407	-2.1349969	-1.7751547	-2.1030979	-1.7277142	-2.0548558	-7.1821656	-5.5056005	-7.0984507	-5.1245027	-7.0223408	-5.0873437	1.1777283	1.1524351	326.625	216.375	437.375	266	328.5	181.875	157	79.125	69.125	29	25.5	7.75	6.75	0.375	1.875	0	1.3387851	0.19686985	0.70068026	0.05887939	1.143117	1.4700758	1.0764155	1.4189216	1.0433309	1.5765135	1.2477521	1.8721858	1.5378264	2.0826175	2.1036892	1.9935706	2.7932026	1.0258491	1.7735959	0.1923407	0.33276126	0.5624491	0.37042975	1.5517383	0.39267737	2.2290576	0.26916856	2.5174792	0.19140676	2.5570891	0.8138063	3.3663187	2.5497499	4.9499621	3.5384538	0	1.1669935	1.2391664	251.60809	265.80368	293.625	329.375	794.625	701.75	603.375	412.75	373.625	210.5	169.25	85.375	71.625	29.875	25.75	7.75	6.75	0.375	1.875	0	468	485.375	166	146.75	45.125	28.625	12.25	6.25	2.5	0.875	0.25	0	0	0	134.08699	138.12199	96	114	8	12	36	46
Malic acid	3-hydroxybenzoic acid	Yes	OP	O=C(O)C(O)CC(=O)O	O=C(O)c1cc(O)ccc1	1.5393573	2.8390241	-50700.617	-44746.445	-193291.72	-185038.89	-238.26286	-111.17833	-11.52555	-9.5076303	11.52555	9.5076303	0.55717999	-0.58082002	15.050758	18.726757	285.18698	299.6662	285.18698	299.6662	0	1	0	1	2	0	3	0	5	3	0	6	15	16	5	3	10	6	9	10	2	6	23.483944	24.083853	1.5655962	1.5052408	4	7	0	0	0	6	6	0	0	0	5	3	0	0	0	3.41747	2.3725212	-2.3750038	-2.1706212	-0.57109618	-0.63017851	0.55431527	0.6902262	2.5229843	2.1850998	-2.5496554	-2.1028779	-0.58060384	-0.55156702	0.45514345	0.75999343	2.3725088	2.3307672	-2.1868501	-1.8625317	-0.38293737	-0.46554083	0.67162937	0.82842892	2.7025621	2.4875474	8.4752417	7.517242	3	1	0.375	0.1	0	6	14	16	2	1	8	10	4	1	3	1	0.375	0.1	12	9	0	0	7.4391575	7.5604777	4.4425945	5.1120768	2.284457	3.809401	2.4391575	4.5604777	4.036581	4.6983771	2.1641376	2.7227049	1.0504768	2.0713673	1.1498299	2.9663265	1	0	1	0	1.2892981	1.0994786	0.96094167	0.80527097	5	5	-7.3393712	2.8016026	5.6087723	5.4474435	-34.827438	-19.48101	-34.088264	-14.115073	7.55E-05	5.48E-15	0	0	1.39E+09	9.16E+09	-4.1429849	-3.4495621	1.39E+09	9.16E+09	-20.837627	-14.33236	1.744642	3.3937416	13.40046	11.861645	19.395401	8.075491	0.73917544	5.3659377	-0.75970745	-0.76410663	-0.49458456	-0.49608746	0.14522955	0.1732516	1.9724836	1.9832846	-0.93471968	-0.85417759	-0.49180147	-0.40398043	0.038335163	0.19417298	1.8352696	2.1149628	-0.50201374	-0.4296048	-0.25396827	-0.24104726	0.23831475	0.27034467	2.1572213	2.269201	0.24445905	0	5.4944606	3.1215293	10.278439	6.6013584	2.571224	1.8601425	-1.4709896	0.6070686	-1.2413918	0.87450016	0.45312041	-1.2297851	0	0	1.9093009	4.4001555	2.8045599	3.6324797	-1.9946911	-0.99912733	3.7752619	4.6395445	14	14	1.0366744	1.0527486	7.5503111	3.2449009	9	8.1000004	3.9200001	3.4082839	4.5	2.2857144	7.1872501	5.5951948	3.03104	2.2441437	3.3716249	1.4463648	2.4205379	1.2556422	5	3	3	2	0	0	-1.1849999	1.312	0.73839998	-0.99233001	1.3778665	2.723069	-50938.016	-44890.02	-194137.05	-184430.08	-230.22131	-112.70806	-11.47347	-9.2323599	11.47347	9.2323599	0.51165998	-0.60861999	2.6438894	3.5707798	0	0.45371258	0.26277322	0.84437102	0.73722678	0	6	0	1	3	1	0	0	1.5691146	1.1050156	-1.5691146	-1.1050156	0.1841308	0.26363117	0.2429779	0.32561678	8.5307722	2.2085397	12.9667	25.520063	4.9049287	0	0	0	30.972517	20.648346	29.416998	14.708499	0	0	0	36.764713	0	12.254904	0	0	0	0	0	27.133842	13.566921	23.30262	15.535081	0.19239752	0.54351544	0.36753666	0.55324155	0.36753666	0.20609452	0.80760247	0.45648456	0.63246334	0.44675845	0.4400658	0.25039005	26.402401	76.748222	50.436462	78.12162	50.436462	29.102001	110.82598	64.458847	86.791916	63.085449	60.389515	35.356846	0.40000001	0.40000001	0.66666669	0.66666669	1.5492615	2.7731206	-46954.199	-41579.406	-189909.34	-180683.84	-229.24678	-110.63077	-11.45342	-9.5241804	11.45342	9.5241804	0.50256002	-0.59915	560.20123	723.80609	221.202	190.19685	411.66272	533.60925	487.53772	723.80609	241.19333	208.28195	86.162277	515.52417	232.8456	0	137.22838	141.20706	137.22838	141.20706	3	3	0	0	2.0439897	2.2891786	0	1	0	0	-1.0934	1.0904	25.385227	25.385227	15.490929	7.7454643	54.193081	0	50.770454	25.385227	0	27.047791	0	0	0	0	0	70.572739	18.868406	0	0	5.2434282	2.58954	3.5066099	47.724434	23.862217	25.385227	25.385227	50.770454	25.385227	6.4686494	8.4290028	0	0	18.868406	70.572739	15.490929	7.7454643	0	0	1.60786	2.1080084	1.259228	1.4566977	0.79497099	0	94.830002	57.529999	0.71696228	0.72192812	4	4.321928	2.2607846	2.2245147	5.9966536	6.3255587	137.22838	141.20706	139.53708	171.52238	104	125.625	139.07541	149.19888	0	0	0	0	24.267014	73.901039	29.416998	14.708499	67.834602	40.700764	1.0430367	3.5663154	0.021743516	0.13785452	3.2906959	3.062412	2.9932897	2.5383334	2.3966596	1.494061	1.5454051	0.70181119	0.83472466	0.34213299	0.3535319	0.10855518	0.087564424	0.005017896	0.027780995	0	143.5	377.75	77.625	215	53.5	155	36.75	130.5	25.125	110.5	16.25	90.875	8.375	56.125	2.375	29.125	0.86602539	0.5	0.5	6.5	0.70710677	6.5192022	0.5	0.5	1.118034	0.5	0.70710677	0.70710677	-1.9718407	-2.0596762	-1.7751547	-2.0423212	-1.7277142	-2.0259612	-7.1821656	-5.46488	-7.0984507	-5.2530823	-7.0223408	-5.2429376	1.1777283	1.1661102	326.625	213	437.375	269.25	328.5	182.5	157	68.875	69.125	28	25.5	7.875	6.75	0.5	1.875	0	1.3387851	0.1967742	0.70068026	0.062260535	1.143117	1.049677	1.0764155	0.97983366	1.0433309	1.0842074	1.2477521	1.2758275	1.5378264	1.4623747	2.1036892	1.4710184	2.7932026	0.8534463	1.7735959	0.56801653	0.33276126	0.44627661	0.37042975	1.108584	0.39267737	1.7599983	0.26916856	2.2664952	0.19140676	2.4883437	0.8138063	3.1609869	2.5497499	5.3158832	3.5384538	0	1.1669935	1.2267995	251.60809	269.90964	293.625	331.125	794.625	721.125	603.375	435.125	373.625	210.125	169.25	76.5	71.625	30.5	25.75	8.125	6.75	0.5	1.875	0	468	508.125	166	165.875	45.125	27.625	12.25	7.625	2.5	2.5	0.25	0.25	0	0	134.08699	138.12199	96	117	8	11	36	46
Malic acid	4-hydroxybenzoic acid	No	OP	O=C(O)C(O)CC(=O)O	O=C(O)c1ccc(O)cc1	1.5393573	1.9462641	-50700.617	-44748.18	-193291.72	-184306.38	-238.26286	-112.91412	-11.52555	-9.60781	11.52555	9.60781	0.55717999	-0.48146999	15.050758	18.726757	285.18698	301.81879	285.18698	301.81879	0	1	0	1	2	0	3	0	5	3	0	6	15	16	5	3	10	6	9	10	2	6	23.483944	24.083853	1.5655962	1.5052408	4	7	0	0	0	6	6	0	0	0	5	3	0	0	0	3.41747	2.3101141	-2.3750038	-2.1704814	-0.57109618	-0.64125836	0.55431527	0.70453465	2.5229843	2.1825616	-2.5496554	-2.103312	-0.58060384	-0.53807992	0.45514345	0.80591482	2.3725088	2.3302937	-2.1868501	-1.8619499	-0.38293737	-0.49986199	0.67162937	0.85431087	2.7025621	2.4863067	8.4752417	7.517242	3	1	0.375	0.1	0	6	14	16	2	1	8	10	4	1	3	1	0.375	0.1	12	9	0	0	7.4391575	7.5604777	4.4425945	5.1120768	2.284457	3.809401	2.4391575	4.5604777	4.036581	4.6983771	2.1641376	2.7227049	1.0504768	2.0713673	1.1498299	2.9663265	1	0	1	0	1.2892981	1.0983857	0.96094167	0.80527097	5	6	-7.3393712	6.2560349	5.6087723	5.5695858	-34.827438	-16.003515	-34.088264	-10.624135	7.55E-05	7.13E-14	0	0	1.39E+09	1.45E+09	-4.1429849	-2.6427453	1.39E+09	1.45E+09	-20.837627	-14.307468	1.744642	3.3848412	13.40046	11.998507	19.395401	7.9257431	0.73917544	5.3793807	-0.75970745	-0.76520085	-0.49458456	-0.49077448	0.14522955	0.15806064	1.9724836	1.9810377	-0.93471968	-0.85407144	-0.49180147	-0.3547875	0.038335163	0.16445385	1.8352696	2.1131144	-0.50201374	-0.4296844	-0.25396827	-0.23703328	0.23831475	0.25962123	2.1572213	2.2674515	0.24445905	0	5.4944606	3.1222901	10.278439	6.7117357	2.571224	1.9519131	-1.4709896	0.58162862	-1.2413918	0.85147381	0.45312041	-1.2127537	0	0	1.9093009	4.4138756	2.8045599	3.6343219	-1.9946911	-0.99062496	3.7752619	5.2714386	14	14	1.0366744	1.1828648	7.5503111	2.3891377	9	8.1000004	3.9200001	3.4082839	4.5	2.2857144	7.1872501	5.5951948	3.03104	2.2441437	3.3716249	1.4463648	2.4205379	1.2556422	5	3	3	2	0	0	-1.1849999	1.275	0.73839998	-0.99233001	1.3778665	1.9109356	-50938.016	-44891.781	-194137.05	-183665.55	-230.22131	-114.46594	-11.47347	-9.3487902	11.47347	9.3487902	0.51165998	-0.53271002	2.6438894	3.5707798	0	0.45371258	0.17094104	0.84437102	0.82905895	0	6	0	1	3	1	0	0	1.5691146	1.1020565	-1.5691146	-1.1020565	0.1841308	0.26426756	0.2429779	0.32650965	8.5307722	2.2085397	12.9667	25.520063	4.9049287	0	0	0	30.972517	20.648346	29.416998	14.708499	0	0	0	49.019615	0	0	0	0	0	0	0	27.133842	13.566921	23.30262	15.535081	0.19239752	0.54351544	0.36753666	0.55324155	0.36753666	0.20609452	0.80760247	0.45648456	0.63246334	0.44675845	0.4400658	0.25039005	26.402401	76.748222	50.436462	78.12162	50.436462	29.102001	110.82598	64.458847	86.791916	63.085449	60.389515	35.356846	0.40000001	0.5	0.66666669	1	1.5492615	1.9509354	-46954.199	-41580.711	-189909.34	-179973.73	-229.24678	-111.9367	-11.45342	-9.5935497	11.45342	9.5935497	0.50256002	-0.49816	560.20123	772.58942	221.202	132.06725	411.66272	640.52216	487.53772	772.58942	241.19333	231.91406	86.162277	540.67535	232.8456	0	137.22838	141.20706	137.22838	141.20706	3	3	0	0	2.0439897	2.3650644	0	1	0	0.69999999	-1.0934	1.0904	25.385227	25.385227	15.490929	7.7454643	54.193081	0	50.770454	25.385227	0	27.047791	0	0	0	0	0	70.572739	18.868406	0	0	5.2434282	2.58954	3.5066099	47.724434	23.862217	25.385227	25.385227	50.770454	25.385227	6.4686494	8.4290028	0	0	18.868406	70.572739	15.490929	7.7454643	0	0	1.60786	2.2261798	1.259228	1.3198532	0.79497099	0	94.830002	57.529999	0.71696228	0.72192812	4	4.321928	2.2607846	2.3442218	5.9966536	6.3056221	137.22838	141.20706	139.53708	171.52238	104	125.75	139.07541	149.03252	0	0	0	0	24.267014	73.901039	29.416998	14.708499	67.834602	40.700764	1.0430367	2.4117165	0.021743516	0.15394704	3.2906959	3.1048694	2.9932897	2.7387249	2.3966596	1.6164911	1.5454051	0.68607146	0.83472466	0.28325644	0.3535319	0.068641849	0.087564424	0.004217042	0.027780995	0	143.5	368.75	77.625	213.5	53.5	153.625	36.75	125.25	25.125	101.625	16.25	81.25	8.375	55.25	2.375	31	0.86602539	0.5	0.5	6.5	0.70710677	6.5192022	0.5	1.118034	1.118034	1	0.70710677	0.5	-1.9718407	-2.0457997	-1.7751547	-2.0325243	-1.7277142	-2.0230308	-7.1821656	-5.2618818	-7.0984507	-5.1788659	-7.0223408	-5.0612154	1.1777283	1.1655921	326.625	221.625	437.375	297.75	328.5	186	157	62.625	69.125	23	25.5	5.125	6.75	0.5	1.875	0	1.3387851	0.15947925	0.70068026	0.041916169	1.143117	0.52295333	1.0764155	0.56555277	1.0433309	0.60903949	1.2477521	0.61203992	1.5378264	0.68574673	2.1036892	0.67236489	2.7932026	0.55517715	1.7735959	0.67586619	0.33276126	0.17141619	0.37042975	0.43332669	0.39267737	0.93094522	0.26916856	1.3895357	0.19140676	1.8079216	0.8138063	2.7622209	2.5497499	5.6503105	3.5384538	0	1.1669935	1.2242482	251.60809	268.43005	293.625	328.625	794.625	732.625	603.375	462.625	373.625	214.125	169.25	70	71.625	24.5	25.75	5.25	6.75	0.5	1.875	0	468	511	166	164.875	45.125	28.125	12.25	7.375	2.5	1.5	0.25	0.125	0	0	134.08699	138.12199	96	120	8	11	36	46
Malic acid	2-fluorobenzoic acid	No	OP	O=C(O)C(O)CC(=O)O	Fc1c(C(=O)O)cccc1	1.5393573	3.5717735	-50700.617	-48221.813	-193291.72	-191094.77	-238.26286	-109.65884	-11.52555	-9.9384804	11.52555	9.9384804	0.55717999	-0.72428	15.050758	17.814964	285.18698	292.99442	285.18698	292.99442	0	1	0	1	2	0	3	0	5	2	0	6	15	15	5	2	10	4	9	10	2	7	23.483944	25.342234	1.5655962	1.6894822	4	7	0	0	1	6	5	0	0	0	5	2	0	0	0	3.41747	2.4522195	-2.3750038	-2.1363075	-0.57109618	-0.64855653	0.55431527	0.67737442	2.5229843	2.1923816	-2.5496554	-2.115344	-0.58060384	-0.52190381	0.45514345	0.78134865	2.3725088	2.2570982	-2.1868501	-1.8477132	-0.38293737	-0.46572989	0.67162937	0.83215553	2.7025621	2.4719689	8.4752417	7.6270351	3	1	0.375	0.1	0	6	14	15	2	1	8	10	4	1	3	1	0.375	0.1	12	8	0	0	7.4391575	7.5604777	4.4425945	5.0428276	2.284457	3.809401	2.4391575	4.5604777	4.036581	4.7152143	2.1641376	2.6940634	1.0504768	2.0773504	1.1498299	2.9831634	1	0	1	0	1.2892981	1.1449479	0.96094167	0.84333068	5	5	-7.3393712	9.7888842	5.6087723	5.6225281	-34.827438	-13.546141	-34.088264	-5.9350109	7.55E-05	0.000302362	0	0	1.39E+09	1.16E+12	-4.1429849	-2.1986952	1.39E+09	1.16E+12	-20.837627	-9.9654894	1.744642	3.0358975	13.40046	13.035922	19.395401	7.0651665	0.73917544	7.6111298	-0.75970745	-0.73418385	-0.49458456	-0.45513391	0.14522955	0.098670796	1.9724836	1.9634243	-0.93471968	-0.85425341	-0.49180147	-0.30614787	0.038335163	0.22882183	1.8352696	2.0450544	-0.50201374	-0.40479973	-0.25396827	-0.22427261	0.23831475	0.21918669	2.1572213	2.2342744	0.24445905	4.38E-08	5.4944606	2.5859711	10.278439	4.9909692	2.571224	2.0728431	-1.4709896	1.258094	-1.2413918	1.5438982	0.45312041	-1.7199037	0	0	1.9093009	4.3627906	2.8045599	3.4875305	-1.9946911	-0.99850035	3.7752619	4.1766448	14	14	1.0366744	1.0113137	7.5503111	3.8765707	9	8.1000004	3.9200001	3.4082839	4.5	1.9911112	7.1872501	5.4760385	3.03104	2.1897676	3.3716249	1.2263077	2.4205379	1.1991251	5	2	3	1	0	0	-1.1849999	1.734	0.73839998	-1.64926	1.3778665	3.7041655	-50938.016	-48182.938	-194137.05	-190225.47	-230.22131	-110.5838	-11.47347	-9.8157701	11.47347	9.8157701	0.51165998	-0.76341999	2.6438894	3.5022712	0	0.45371258	0.35098252	0.84437102	0.64901757	0	6	0	1	3	1	0	0	1.5691146	0.98304206	-1.5691146	-0.98304206	0.1841308	0.29909348	0.2429779	0.33306968	8.5307722	0	12.9667	19.270084	4.9049287	9.0208454	0	0	30.972517	10.324173	29.416998	14.708499	0	0	0	24.509808	0	24.509808	0	0	0	0	11.908636	27.133842	13.566921	23.30262	7.7675405	0.19239752	0.5701943	0.36753666	0.60671842	0.36753666	0.24518032	0.80760247	0.4298057	0.63246334	0.39328158	0.4400658	0.18462536	26.402401	77.310547	50.436462	82.262711	50.436462	33.243095	110.82598	58.275768	86.791916	53.323601	60.389515	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	1.5492615	3.5102615	-46954.199	-44598.461	-189909.34	-184929.5	-229.24678	-106.93041	-11.45342	-10.14955	11.45342	10.14955	0.50256002	-0.79751003	560.20123	639.79236	221.202	224.55592	411.66272	415.23648	487.53772	639.79236	241.19333	248.80649	86.162277	388.52008	232.8456	2.4658139	137.22838	135.58632	137.22838	135.58632	3	3	0	0	2.0439897	2.1368809	0	1	0	0.69999999	-1.0934	1.5239	25.385227	0	15.490929	7.7454643	54.193081	9.1210184	50.770454	25.385227	0	27.047791	0	0	0	0	0	70.572739	18.868406	0	0	14.960114	2.58954	3.3359301	47.724434	23.862217	25.385227	14.960114	50.770454	34.506245	6.4686494	3.185575	0	0	18.868406	70.572739	15.490929	7.7454643	0	0	1.60786	2.0368905	1.259228	1.3882616	0.79497099	0.000426387	94.830002	37.299999	0.71696228	0.72192812	4	4.321928	2.2607846	2.1508632	5.9966536	6.3392239	137.22838	135.58632	139.53708	166.14241	104	122.375	139.07541	145.16074	0	0	0	0	24.267014	86.372002	29.416998	14.708499	67.834602	27.133842	1.0430367	5.1482549	0.021743516	0.18801424	3.2906959	3.005841	2.9932897	2.3081424	2.3966596	1.4474674	1.5454051	0.71343935	0.83472466	0.24446034	0.3535319	0.061988842	0.087564424	0.00883751	0.027780995	0	143.5	364.125	77.625	197.875	53.5	147.5	36.75	127.75	25.125	110.625	16.25	87.5	8.375	43.875	2.375	21.75	0.86602539	0.5	0.5	6.5192022	0.70710677	6.5383482	0.5	1.118034	1.118034	0.70710677	0.70710677	0.5	-1.9718407	-2.025424	-1.7751547	-2.0213542	-1.7277142	-2.0208437	-7.1821656	-5.3025527	-7.0984507	-5.250453	-7.0223408	-5.1961884	1.1777283	1.1511935	326.625	192.75	437.375	256.875	328.5	178.25	157	66	69.125	19.5	25.5	4.625	6.75	0.75	1.875	0	1.3387851	0.13559322	0.70068026	0.036203522	1.143117	1.5293995	1.0764155	1.4493333	1.0433309	1.6374543	1.2477521	1.9597934	1.5378264	2.1422534	2.1036892	2.0369756	2.7932026	0.94104624	1.7735959	0.77318722	0.33276126	0.54732639	0.37042975	1.6216826	0.39267737	2.2356074	0.26916856	2.8066139	0.19140676	3.5671251	0.8138063	4.6777091	2.5497499	5.0500412	3.5384538	0	1.1669935	1.2318112	251.60809	261.80963	293.625	322.5	794.625	662.25	603.375	380.875	373.625	194.125	169.25	69.625	71.625	20	25.75	4.625	6.75	0.75	1.875	0	468	469.5	166	124	45.125	15.875	12.25	3.625	2.5	0.5	0.25	0	0	0	134.08699	140.11299	96	114	8	12	36	46
Malic acid	3-fluorobenzoic acid	No	OP	O=C(O)C(O)CC(=O)O	Fc1cc(C(=O)O)ccc1	1.5393573	2.7588096	-50700.617	-48224.105	-193291.72	-187610.88	-238.26286	-111.95262	-11.52555	-9.9506302	11.52555	9.9506302	0.55717999	-0.75435001	15.050758	17.814964	285.18698	296.91403	285.18698	296.91403	0	1	0	1	2	0	3	0	5	2	0	6	15	15	5	2	10	4	9	10	2	7	23.483944	25.342234	1.5655962	1.6894822	4	7	0	0	1	6	5	0	0	0	5	2	0	0	0	3.41747	2.3725212	-2.3750038	-2.1381588	-0.57109618	-0.65131921	0.55431527	0.67745996	2.5229843	2.1840715	-2.5496554	-2.1111095	-0.58060384	-0.52545899	0.45514345	0.79445976	2.3725088	2.2575018	-2.1868501	-1.8475949	-0.38293737	-0.4656294	0.67162937	0.83216125	2.7025621	2.4722297	8.4752417	7.6270351	3	1	0.375	0.1	0	6	14	15	2	1	8	10	4	1	3	1	0.375	0.1	12	8	0	0	7.4391575	7.5604777	4.4425945	5.0428276	2.284457	3.809401	2.4391575	4.5604777	4.036581	4.6983771	2.1641376	2.6880803	1.0504768	2.0713673	1.1498299	2.9663265	1	0	1	0	1.2892981	1.1472917	0.96094167	0.84333068	5	5	-7.3393712	7.71557	5.6087723	5.5147858	-34.827438	-14.059291	-34.088264	-8.6335773	7.55E-05	0.000625788	0	0	1.39E+09	7.35E+09	-4.1429849	-2.6109505	1.39E+09	7.35E+09	-20.837627	-8.1731081	1.744642	2.8957577	13.40046	10.782965	19.395401	7.9379778	0.73917544	5.4257135	-0.75970745	-0.72163403	-0.49458456	-0.46268457	0.14522955	0.10673767	1.9724836	1.9602948	-0.93471968	-0.85412097	-0.49180147	-0.30538699	0.038335163	0.24338162	1.8352696	2.0452645	-0.50201374	-0.40541816	-0.25396827	-0.22428694	0.23831475	0.21918418	2.1572213	2.2343802	0.24445905	1.13E-07	5.4944606	2.6463332	10.278439	5.2190413	2.571224	2.3515117	-1.4709896	1.1821883	-1.2413918	1.4543204	0.45312041	-1.6537409	0	0	1.9093009	4.3519249	2.8045599	3.4860716	-1.9946911	-0.99716264	3.7752619	4.4541459	14	14	1.0366744	1.0196649	7.5503111	3.4964387	9	8.1000004	3.9200001	3.4082839	4.5	2.2857144	7.1872501	5.4760385	3.03104	2.1897676	3.3716249	1.4077512	2.4205379	1.1991251	5	2	3	1	0	0	-1.1849999	1.773	0.73839998	-1.64926	1.3778665	2.5570166	-50938.016	-48185.258	-194137.05	-186910.69	-230.22131	-112.90647	-11.47347	-9.8275404	11.47347	9.8275404	0.51165998	-0.65065002	2.6438894	3.4985328	0	0.45371258	0.25354403	0.84437102	0.74645615	0	6	0	1	3	1	0	0	1.5691146	0.93940121	-1.5691146	-0.93940121	0.1841308	0.31011641	0.2429779	0.34861428	8.5307722	2.2085397	12.9667	17.061544	4.9049287	9.0208454	0	0	30.972517	10.324173	29.416998	14.708499	0	0	0	36.764713	0	12.254904	0	0	0	0	11.908636	27.133842	13.566921	23.30262	7.7675405	0.19239752	0.5701943	0.36753666	0.60671842	0.36753666	0.24518032	0.80760247	0.4298057	0.63246334	0.39328158	0.4400658	0.18462536	26.402401	77.310547	50.436462	82.262711	50.436462	33.243095	110.82598	58.275768	86.791916	53.323601	60.389515	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	1.5492615	2.734513	-46954.199	-44600.344	-189909.34	-181687.03	-229.24678	-108.81251	-11.45342	-10.16468	11.45342	10.16468	0.50256002	-0.82251	560.20123	743.23785	221.202	188.4435	411.66272	554.79443	487.53772	743.23779	241.19333	343.15234	86.162277	398.17014	232.8456	1.9153807	137.22838	135.58632	137.22838	135.58632	3	3	0	0	2.0439897	2.3031631	0	1	0	0	-1.0934	1.5239	25.385227	0	15.490929	7.7454643	54.193081	9.1210184	50.770454	25.385227	0	27.047791	0	0	0	0	0	70.572739	18.868406	0	0	14.960114	2.58954	3.3359301	47.724434	23.862217	25.385227	14.960114	50.770454	34.506245	6.4686494	3.185575	0	0	18.868406	70.572739	15.490929	7.7454643	0	0	1.60786	2.0484056	1.259228	1.3794743	0.79497099	0.000688231	94.830002	37.299999	0.71696228	0.72192812	4	4.321928	2.2607846	2.2245147	5.9966536	6.3255587	137.22838	135.58632	139.53708	166.14241	104	122.125	139.07541	146.39922	0	0	0	0	24.267014	86.372002	29.416998	14.708499	67.834602	27.133842	1.0430367	4.8538713	0.021743516	0.17197098	3.2906959	3.0586987	2.9932897	2.540555	2.3966596	1.7358768	1.5454051	0.68097872	0.83472466	0.22886795	0.3535319	0.065369934	0.087564424	0.000932172	0.027780995	0	143.5	337.125	77.625	185	53.5	133.125	36.75	111.875	25.125	92	16.25	73.5	8.375	41.125	2.375	23.625	0.86602539	0.5	0.5	6.5	0.70710677	6.5192022	0.5	0.5	1.118034	1	0.70710677	1.118034	-1.9718407	-2.0117712	-1.7751547	-2.0055261	-1.7277142	-2.0019245	-7.1821656	-5.2233052	-7.0984507	-4.9830217	-7.0223408	-4.9325185	1.1777283	1.1562792	326.625	221.625	437.375	309.375	328.5	207.75	157	63.625	69.125	17.75	25.5	5.125	6.75	0.125	1.875	0	1.3387851	0.14178404	0.70068026	0.046927374	1.143117	1.2022094	1.0764155	1.1247599	1.0433309	1.3050123	1.2477521	1.5460664	1.5378264	1.6596867	2.1036892	1.5717483	2.7932026	0.84843987	1.7735959	0.82332677	0.33276126	0.56060904	0.37042975	1.1239061	0.39267737	1.5259557	0.26916856	2.6362422	0.19140676	4.0091686	0.8138063	4.8239865	2.5497499	5.6107435	3.5384538	0	1.1669935	1.2286075	251.60809	263.91666	293.625	324.25	794.625	693	603.375	436.25	373.625	221.625	169.25	67.625	71.625	18.875	25.75	5.25	6.75	0.125	1.875	0	468	471.375	166	126.875	45.125	13.875	12.25	4	2.5	1.125	0.25	0.125	0	0	134.08699	140.11299	96	117	8	11	36	46
Malic acid	4-fluorobenzoic acid	No	OP	O=C(O)C(O)CC(=O)O	Fc1ccc(C(=O)O)cc1	1.5393573	1.2798125	-50700.617	-48225.148	-193291.72	-186939	-238.26286	-112.99735	-11.52555	-10.03742	11.52555	10.03742	0.55717999	-0.77661997	15.050758	17.814964	285.18698	296.60992	285.18698	296.60992	0	1	0	1	2	0	3	0	5	2	0	6	15	15	5	2	10	4	9	10	2	7	23.483944	25.342234	1.5655962	1.6894822	4	7	0	0	1	6	5	0	0	0	5	2	0	0	0	3.41747	2.3101141	-2.3750038	-2.1387479	-0.57109618	-0.64731956	0.55431527	0.68122798	2.5229843	2.1815917	-2.5496554	-2.1100173	-0.58060384	-0.53844631	0.45514345	0.8084963	2.3725088	2.2576365	-2.1868501	-1.8475577	-0.38293737	-0.46555173	0.67162937	0.83218861	2.7025621	2.472306	8.4752417	7.6270351	3	1	0.375	0.1	0	6	14	15	2	1	8	10	4	1	3	1	0.375	0.1	12	8	0	0	7.4391575	7.5604777	4.4425945	5.0428276	2.284457	3.809401	2.4391575	4.5604777	4.036581	4.6983771	2.1641376	2.6880803	1.0504768	2.0713673	1.1498299	2.9663265	1	0	1	0	1.2892981	1.154381	0.96094167	0.84333068	5	6	-7.3393712	13.501907	5.6087723	5.5992026	-34.827438	-8.1875992	-34.088264	-2.7631946	7.55E-05	7.51E-05	0	0	1.39E+09	1.95E+10	-4.1429849	-2.413111	1.39E+09	1.95E+10	-20.837627	-8.1007566	1.744642	2.9608829	13.40046	10.824347	19.395401	7.7049408	0.73917544	5.4244051	-0.75970745	-0.70597446	-0.49458456	-0.44709918	0.14522955	0.11224816	1.9724836	1.959313	-0.93471968	-0.85415035	-0.49180147	-0.31214628	0.038335163	0.22895479	1.8352696	2.0453751	-0.50201374	-0.40573141	-0.25396827	-0.22442247	0.23831475	0.21901943	2.1572213	2.2344239	0.24445905	1.48E-08	5.4944606	2.6693251	10.278439	5.285675	2.571224	2.4476423	-1.4709896	1.151463	-1.2413918	1.4324014	0.45312041	-1.6386769	0	0	1.9093009	4.3606024	2.8045599	3.4872365	-1.9946911	-0.9959709	3.7752619	4.6069608	14	14	1.0366744	1.0265855	7.5503111	3.2873797	9	8.1000004	3.9200001	3.4082839	4.5	2.2857144	7.1872501	5.4760385	3.03104	2.1897676	3.3716249	1.4077512	2.4205379	1.1991251	5	2	3	1	0	0	-1.1849999	1.7359999	0.73839998	-1.64926	1.3778665	1.2538329	-50938.016	-48184.191	-194137.05	-186299.98	-230.22131	-111.83905	-11.47347	-9.9239998	11.47347	9.9239998	0.51165998	-0.90851998	2.6438894	3.4985328	0	0.45371258	0.16581666	0.84437102	0.83418334	0	6	0	1	3	1	0	0	1.5691146	0.93617487	-1.5691146	-0.93617487	0.1841308	0.31109351	0.2429779	0.34981659	8.5307722	2.2085397	12.9667	17.061544	4.9049287	9.0208454	0	0	30.972517	10.324173	29.416998	14.708499	0	0	0	49.019615	0	0	0	0	0	0	11.908636	27.133842	13.566921	23.30262	7.7675405	0.19239752	0.5701943	0.36753666	0.60671842	0.36753666	0.24518032	0.80760247	0.4298057	0.63246334	0.39328158	0.4400658	0.18462536	26.402401	77.310547	50.436462	82.262711	50.436462	33.243095	110.82598	58.275768	86.791916	53.323601	60.389515	25.032671	0.40000001	0.5	0.66666669	1	1.5492615	1.2300187	-46954.199	-44600.992	-189909.34	-181037.22	-229.24678	-109.4613	-11.45342	-10.21745	11.45342	10.21745	0.50256002	-0.82739002	560.20123	793.34906	221.202	131.55049	411.66272	661.79858	487.53772	793.34906	241.19333	654.57642	86.162277	137.09248	232.8456	1.6801511	137.22838	135.58632	137.22838	135.58632	3	3	0	0	2.0439897	2.3795397	0	1	0	0.69999999	-1.0934	1.5239	25.385227	0	15.490929	7.7454643	54.193081	9.1210184	50.770454	25.385227	0	27.047791	0	0	0	0	0	70.572739	18.868406	0	0	14.960114	2.58954	3.3359301	47.724434	23.862217	25.385227	14.960114	50.770454	34.506245	6.4686494	3.185575	0	0	18.868406	70.572739	15.490929	7.7454643	0	0	1.60786	2.062712	1.259228	1.3615068	0.79497099	0.000251138	94.830002	37.299999	0.71696228	0.72192812	4	4.321928	2.2607846	2.3442218	5.9966536	6.3056221	137.22838	135.58632	139.53708	166.14241	104	121.375	139.07541	146.41153	0	0	0	0	24.267014	86.372002	29.416998	14.708499	67.834602	27.133842	1.0430367	4.5199099	0.021743516	0.18479002	3.2906959	3.0801761	2.9932897	2.6882861	2.3966596	1.8111663	1.5454051	0.62099952	0.83472466	0.21466331	0.3535319	0.059320621	0.087564424	0.002844139	0.027780995	0	143.5	333.5	77.625	187.875	53.5	133.125	36.75	108	25.125	86	16.25	66.25	8.375	42.375	2.375	23.875	0.86602539	0.5	0.5	6.5	0.70710677	6.5192022	0.5	1.118034	1.118034	0.70710677	0.70710677	0.5	-1.9718407	-2.0114191	-1.7751547	-2.0016785	-1.7277142	-1.9963641	-7.1821656	-5.1852365	-7.0984507	-5.075253	-7.0223408	-5.0715823	1.1777283	1.1588001	326.625	226.875	437.375	324.625	328.5	209.125	157	54.625	69.125	15.875	25.5	4.375	6.75	0.375	1.875	0	1.3387851	0.12769952	0.70068026	0.041666668	1.143117	0.1317993	1.0764155	0.10576729	1.0433309	0.16802034	1.2477521	0.12198638	1.5378264	0.1343191	2.1036892	0.21387638	2.7932026	0.53024578	1.7735959	0.9152056	0.33276126	0.52898407	0.37042975	0.60130906	0.39267737	0.93889904	0.26916856	2.8003414	0.19140676	4.4373584	0.8138063	5.1800461	2.5497499	5.7185602	3.5384538	0	1.1669935	1.2230924	251.60809	263.26709	293.625	322	794.625	701.25	603.375	453.625	373.625	223	169.25	58.375	71.625	17	25.75	4.5	6.75	0.375	1.875	0	468	474.375	166	129	45.125	13.875	12.25	3.75	2.5	1.125	0.25	0.125	0	0	134.08699	140.11299	96	120	8	11	36	46
Malic acid	2-aminobenzoic acid	No	OP	O=C(O)C(O)CC(=O)O	O=C(O)c1c(N)cccc1	1.5393573	1.8702676	-50700.617	-42454.48	-193291.72	-185919.45	-238.26286	-72.664513	-11.52555	-8.6809797	11.52555	8.6809797	0.55717999	-0.24627	15.050758	19.691551	285.18698	305.10773	285.18698	305.10773	0	1	0	1	2	0	3	0	5	2	0	6	15	17	5	3	10	5	9	10	2	6	23.483944	28.183899	1.5655962	1.6578765	4	7	0	0	0	6	7	0	0	1	5	2	0	0	0	3.41747	2.4522195	-2.3750038	-2.2257819	-0.57109618	-0.59424585	0.55431527	0.65435815	2.5229843	2.2051375	-2.5496554	-2.3451076	-0.58060384	-0.50715613	0.45514345	0.72391689	2.3725088	2.3097734	-2.1868501	-1.8886629	-0.38293737	-0.43132955	0.67162937	0.78920317	2.7025621	2.5302718	8.4752417	7.950449	3	1	0.375	0.1	0	6	14	17	2	1	8	10	4	2	3	1	0.375	0.1	12	10	0	0	7.4391575	7.5604777	4.4425945	5.2422132	2.284457	3.809401	2.4391575	4.5604777	4.036581	4.7152143	2.1641376	2.7937562	1.0504768	2.0773504	1.1498299	2.9831634	1	0	1	0	1.2892981	1.0713906	0.96094167	0.77186263	5	5	-7.3393712	11.882461	5.6087723	5.2541871	-34.827438	-12.142561	-34.088264	-7.1354923	7.55E-05	7.66E-05	0	0	1.39E+09	1.76E+12	-4.1429849	-1.5653607	1.39E+09	1.76E+12	-20.837627	-13.181899	1.744642	4.1367579	13.40046	15.999376	19.395401	9.6269312	0.73917544	5.0070691	-0.75970745	-0.80815661	-0.49458456	-0.44099873	0.14522955	0.11981144	1.9724836	2.0233982	-0.93471968	-1.3344121	-0.49180147	-0.31003183	0.038335163	0.18864295	1.8352696	2.1306241	-0.50201374	-0.40645686	-0.25396827	-0.22021709	0.23831475	0.22727992	2.1572213	2.3249345	0.24445905	0.018886067	5.4944606	3.1770711	10.278439	7.2799649	2.571224	1.1760571	-1.4709896	0.36359277	-1.2413918	0.62380129	0.45312041	-1.1724628	0	0	1.9093009	4.4804263	2.8045599	3.7950916	-1.9946911	-0.98924792	3.7752619	5.0361872	14	14	1.0366744	1.061231	7.5503111	2.7022099	9	8.1000004	3.9200001	3.4082839	4.5	1.9911112	7.1872501	5.2554688	3.03104	2.0894046	3.3716249	1.1643749	2.4205379	1.09808	5	3	3	3	0	0	-1.1849999	0.90899998	0.73839998	-1.07516	1.3778665	1.8446927	-50938.016	-42564.742	-194137.05	-184861.63	-230.22131	-66.260918	-11.47347	-9.1402903	11.47347	9.1402903	0.51165998	-0.21468	2.6438894	3.7460229	0	0.45371258	0.35185105	0.84437102	0.68967968	0	6	0	1	3	1	0	0	1.5691146	1.1003499	-1.5691146	-1.1003499	0.1841308	0.26604795	0.2429779	0.29758841	8.5307722	6.6995511	12.9667	19.270084	4.9049287	17.238026	0	0	30.972517	10.324173	29.416998	14.708499	0	0	0	24.509808	0	24.509808	0	0	0	0	0	27.133842	13.566921	23.30262	14.418659	0.19239752	0.63497496	0.36753666	0.53017259	0.36753666	0.19267774	0.80760247	0.36502501	0.63246334	0.46982741	0.4400658	0.17234728	26.402401	92.22728	50.436462	77.005196	50.436462	27.98558	110.82598	53.018253	86.791916	68.240334	60.389515	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	1.5492615	1.567044	-46954.199	-38905.734	-189909.34	-180499.42	-229.24678	-67.67437	-11.45342	-8.8607302	11.45342	8.8607302	0.50256002	-0.31031001	560.20123	637.51495	221.202	219.74718	411.66272	430.73666	487.53772	624.54602	241.19333	270.51535	86.162277	351.68195	232.8456	15.31763	137.22838	145.24553	137.22838	145.24553	3	3	0	0	2.0439897	2.1560869	0	1	0	0.69999999	-1.0934	0.96700001	25.385227	32.897186	15.490929	7.7454643	54.193081	0	50.770454	25.385227	0	27.047791	0	0	0	0	0	70.572739	18.868406	0	0	2.7567475	2.58954	3.7813699	47.724434	23.862217	25.385227	0	50.770454	25.385227	6.4686494	3.185575	0	2.7567475	18.868406	103.46992	15.490929	7.7454643	0	0	1.60786	1.9412261	1.259228	1.6122683	0.79497099	0.26677608	94.830002	63.32	0.71696228	0.72192812	4	4.321928	2.2607846	2.1508632	5.9966536	6.3392239	137.22838	145.24553	139.53708	177.67151	104	128	139.07541	152.8701	0	0	0	17.742489	24.267014	72.142067	29.416998	14.708499	67.834602	44.876331	1.0430367	4.5642428	0.021743516	0.1270265	3.2906959	3.0349832	2.9932897	2.4157138	2.3966596	1.4106352	1.5454051	0.73106235	0.83472466	0.38597935	0.3535319	0.11208623	0.087564424	0.003856244	0.027780995	0	143.5	381.5	77.625	213.125	53.5	156.25	36.75	133.625	25.125	114.875	16.25	93	8.375	49.5	2.375	21.625	0.86602539	0.5	0.5	1.8708287	0.70710677	1.6583124	0.5	0.5	1.118034	0.5	0.70710677	0.70710677	-1.9718407	-2.1963334	-1.7751547	-2.1713998	-1.7277142	-2.1259847	-7.1821656	-5.2711887	-7.0984507	-5.0976734	-7.0223408	-5.0094485	1.1777283	1.1555315	326.625	150	437.375	182.75	328.5	131.5	157	60.5	69.125	25.75	25.5	7.375	6.75	0.375	1.875	0	1.3387851	0.2032	0.70068026	0.061739944	1.143117	1.4094908	1.0764155	1.2912601	1.0433309	1.4732922	1.2477521	1.7919354	1.5378264	2.0148771	2.1036892	1.9865204	2.7932026	1.0077485	1.7735959	0.26915452	0.33276126	0.61110789	0.37042975	1.5868884	0.39267737	2.2980375	0.26916856	2.7796276	0.19140676	3.0924757	0.8138063	3.7266517	2.5497499	4.9489498	3.5384538	0	1.1669935	1.2451557	251.60809	270.54849	293.625	336.875	794.625	713.125	603.375	425.5	373.625	210.625	169.25	82.625	71.625	31.75	25.75	8.25	6.75	0.375	1.875	0	468	563.125	166	242.75	45.125	79.125	12.25	22.125	2.5	6	0.25	0.875	0	0	134.08699	137.138	96	114	8	12	36	46
Malic acid	3-aminobenzoic acid	No	OP	O=C(O)C(O)CC(=O)O	O=C(O)c1cc(N)ccc1	1.5393573	2.8235953	-50700.617	-42450.945	-193291.72	-182610.55	-238.26286	-69.129768	-11.52555	-8.8744297	11.52555	8.8744297	0.55717999	-0.37266001	15.050758	19.691551	285.18698	307.95233	285.18698	307.95233	0	1	0	1	2	0	3	0	5	2	0	6	15	17	5	3	10	5	9	10	2	6	23.483944	28.183899	1.5655962	1.6578765	4	7	0	0	0	6	7	0	0	1	5	2	0	0	0	3.41747	2.3725212	-2.3750038	-2.2243841	-0.57109618	-0.60842574	0.55431527	0.6635344	2.5229843	2.194077	-2.5496554	-2.3323245	-0.58060384	-0.52041966	0.45514345	0.7329824	2.3725088	2.3085787	-2.1868501	-1.8851075	-0.38293737	-0.44178835	0.67162937	0.80050927	2.7025621	2.5197377	8.4752417	7.950449	3	1	0.375	0.1	0	6	14	17	2	1	8	10	4	2	3	1	0.375	0.1	12	10	0	0	7.4391575	7.5604777	4.4425945	5.2422132	2.284457	3.809401	2.4391575	4.5604777	4.036581	4.6983771	2.1641376	2.7877734	1.0504768	2.0713673	1.1498299	2.9663265	1	0	1	0	1.2892981	1.0630852	0.96094167	0.77186263	5	5	-7.3393712	-3.5188699	5.6087723	5.1283588	-34.827438	-25.130825	-34.088264	-19.734068	7.55E-05	-1.07E-14	0	0	1.39E+09	3.93E+11	-4.1429849	-2.1319139	1.39E+09	3.93E+11	-20.837627	-13.772816	1.744642	3.9759228	13.40046	13.154058	19.395401	7.1109176	0.73917544	5.3967566	-0.75970745	-0.81248587	-0.49458456	-0.45185375	0.14522955	0.13860972	1.9724836	2.0153043	-0.93471968	-1.334286	-0.49180147	-0.35029814	0.038335163	0.19603482	1.8352696	2.1265452	-0.50201374	-0.40850979	-0.25396827	-0.2271615	0.23831475	0.23892207	2.1572213	2.3171277	0.24445905	0	5.4944606	3.269845	10.278439	6.923811	2.571224	1.3208628	-1.4709896	0.40784252	-1.2413918	0.67444617	0.45312041	-1.1955163	0	0	1.9093009	4.4573636	2.8045599	3.7919948	-1.9946911	-0.99421871	3.7752619	4.7645416	14	14	1.0366744	1.0361959	7.5503111	3.0721152	9	8.1000004	3.9200001	3.4082839	4.5	2.2857144	7.1872501	5.2554688	3.03104	2.0894046	3.3716249	1.336655	2.4205379	1.09808	5	3	3	3	0	0	-1.1849999	0.94800001	0.73839998	-1.07516	1.3778665	1.6595087	-50938.016	-42565.363	-194137.05	-181809.77	-230.22131	-66.88147	-11.47347	-9.0825996	11.47347	9.0825996	0.51165998	-0.25091001	2.6438894	3.7422845	0	0.45371258	0.25764006	0.84437102	0.74235994	0	6	0	1	3	1	0	0	1.5691146	1.0728149	-1.5691146	-1.0728149	0.1841308	0.27151474	0.2429779	0.30526143	8.5307722	8.9080906	12.9667	17.061544	4.9049287	17.238026	0	0	30.972517	10.324173	29.416998	14.708499	0	0	0	36.764713	0	12.254904	0	0	0	0	0	27.133842	13.566921	23.30262	14.418659	0.19239752	0.63497496	0.36753666	0.53017259	0.36753666	0.19267774	0.80760247	0.36502501	0.63246334	0.46982741	0.4400658	0.17234728	26.402401	92.22728	50.436462	77.005196	50.436462	27.98558	110.82598	53.018253	86.791916	68.240334	60.389515	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	1.5492615	2.4577556	-46954.199	-38906.242	-189909.34	-177505.06	-229.24678	-68.182098	-11.45342	-8.90376	11.45342	8.90376	0.50256002	-0.47222999	560.20123	726.69794	221.202	187.2265	411.66272	539.47144	487.53772	726.69794	241.19333	211.38631	86.162277	515.31165	232.8456	0	137.22838	145.24553	137.22838	145.24553	3	3	0	0	2.0439897	2.3019617	0	1	0	0	-1.0934	0.96700001	25.385227	32.897186	15.490929	7.7454643	54.193081	0	50.770454	25.385227	0	27.047791	0	0	0	0	0	70.572739	18.868406	0	0	2.7567475	2.58954	3.7813699	47.724434	23.862217	25.385227	0	50.770454	25.385227	6.4686494	3.185575	0	2.7567475	18.868406	103.46992	15.490929	7.7454643	0	0	1.60786	2.1958089	1.259228	1.4683417	0.79497099	0	94.830002	63.32	0.71696228	0.72192812	4	4.321928	2.2607846	2.2245147	5.9966536	6.3255587	137.22838	145.24553	139.53708	177.67151	104	129	139.07541	156.02254	0	0	0	17.742489	24.267014	72.142067	29.416998	14.708499	67.834602	44.876331	1.0430367	3.5392623	0.021743516	0.1304931	3.2906959	3.0948782	2.9932897	2.6385663	2.3966596	1.6105855	1.5454051	0.72747195	0.83472466	0.33414441	0.3535319	0.088530593	0.087564424	0.007518175	0.027780995	0	143.5	387.375	77.625	222	53.5	156.75	36.75	130.75	25.125	111.5	16.25	90.375	8.375	60.875	2.375	34.5	0.86602539	0.5	0.5	6.5	0.70710677	6.5192022	0.5	1.118034	1.118034	0.5	0.70710677	1.2247449	-1.9718407	-2.1110818	-1.7751547	-2.084789	-1.7277142	-2.0673547	-7.1821656	-5.3455315	-7.0984507	-5.1439247	-7.0223408	-5.1188793	1.1777283	1.1644319	326.625	161.375	437.375	195.375	328.5	140.375	157	53	69.125	20.375	25.5	6	6.75	0.625	1.875	0	1.3387851	0.18181819	0.70068026	0.052581262	1.143117	1.0307541	1.0764155	0.97279978	1.0433309	1.031307	1.2477521	1.2106674	1.5378264	1.3224846	2.1036892	1.2855564	2.7932026	0.8422876	1.7735959	0.79268152	0.33276126	0.50145614	0.37042975	1.0152763	0.39267737	1.606954	0.26916856	2.1374953	0.19140676	2.5181036	0.8138063	3.5447412	2.5497499	5.3354154	3.5384538	0	1.1669935	1.2380788	251.60809	273.71036	293.625	338.875	794.625	758.625	603.375	464.875	373.625	224.125	169.25	79.875	71.625	28.5	25.75	6.875	6.75	0.625	1.875	0	468	597.25	166	269.5	45.125	83.75	12.25	26.875	2.5	8.125	0.25	0.875	0	0	134.08699	137.138	96	117	8	11	36	46
Malic acid	4-aminobenzoic acid	Yes	OP	O=C(O)C(O)CC(=O)O	O=C(O)c1ccc(N)cc1	1.5393573	4.0504847	-50700.617	-42452.867	-193291.72	-181920.14	-238.26286	-70.638008	-11.52555	-8.9059801	11.52555	8.9059801	0.55717999	-0.25279999	15.050758	19.691551	285.18698	308.88821	285.18698	308.88821	0	1	0	1	2	0	3	0	5	2	0	6	15	17	5	3	10	5	9	10	2	6	23.483944	28.183899	1.5655962	1.6578765	4	7	0	0	0	6	7	0	0	1	5	2	0	0	0	3.41747	2.3101141	-2.3750038	-2.223964	-0.57109618	-0.62573951	0.55431527	0.67825997	2.5229843	2.1908302	-2.5496554	-2.3297117	-0.58060384	-0.52494848	0.45514345	0.75860375	2.3725088	2.308213	-2.1868501	-1.8840221	-0.38293737	-0.46451047	0.67162937	0.82201415	2.7025621	2.5166364	8.4752417	7.950449	3	1	0.375	0.1	0	6	14	17	2	1	8	10	4	2	3	1	0.375	0.1	12	10	0	0	7.4391575	7.5604777	4.4425945	5.2422132	2.284457	3.809401	2.4391575	4.5604777	4.036581	4.6983771	2.1641376	2.7877734	1.0504768	2.0713673	1.1498299	2.9663265	1	0	1	0	1.2892981	1.045857	0.96094167	0.77186263	5	6	-7.3393712	0.019747263	5.6087723	5.1323423	-34.827438	-21.753401	-34.088264	-16.358482	7.55E-05	-1.91E-14	0	0	1.39E+09	2.09E+12	-4.1429849	-2.5087388	1.39E+09	2.09E+12	-20.837627	-13.870193	1.744642	3.9932096	13.40046	12.997119	19.395401	7.2526774	0.73917544	5.3949175	-0.75970745	-0.81289911	-0.49458456	-0.45636684	0.14522955	0.13205342	1.9724836	2.0114808	-0.93471968	-1.3342681	-0.49180147	-0.32696947	0.038335163	0.19589595	1.8352696	2.1242905	-0.50201374	-0.40779942	-0.25396827	-0.23028746	0.23831475	0.2393512	2.1572213	2.3133037	0.24445905	0	5.4944606	3.2420282	10.278439	7.2391391	2.571224	1.4276567	-1.4709896	0.33934745	-1.2413918	0.60905409	0.45312041	-1.1538885	0	0	1.9093009	4.4764018	2.8045599	3.7945511	-1.9946911	-0.98533946	3.7752619	5.172564	14	14	1.0366744	1.0794569	7.5503111	2.5173626	9	8.1000004	3.9200001	3.4082839	4.5	2.2857144	7.1872501	5.2554688	3.03104	2.0894046	3.3716249	1.336655	2.4205379	1.09808	5	3	3	3	0	0	-1.1849999	0.91100001	0.73839998	-1.07516	1.3778665	3.0173845	-50938.016	-42564.711	-194137.05	-181238.53	-230.22131	-66.230087	-11.47347	-9.1469202	11.47347	9.1469202	0.51165998	-0.47637001	2.6438894	3.7422845	1	0.45371258	0.17291833	0.84437102	0.82708168	0	6	0	1	3	1	0	0	1.5691146	1.0707543	-1.5691146	-1.0707543	0.1841308	0.27199236	0.2429779	0.30584934	8.5307722	8.9080906	12.9667	17.061544	4.9049287	17.238026	0	0	30.972517	10.324173	29.416998	14.708499	0	0	0	49.019615	0	0	0	0	0	0	0	27.133842	13.566921	23.30262	14.418659	0.19239752	0.63497496	0.36753666	0.53017259	0.36753666	0.19267774	0.80760247	0.36502501	0.63246334	0.46982741	0.4400658	0.17234728	26.402401	92.22728	50.436462	77.005196	50.436462	27.98558	110.82598	53.018253	86.791916	68.240334	60.389515	25.032671	0.40000001	0.5	0.66666669	1	1.5492615	3.2461085	-46954.199	-38907.234	-189909.34	-176835.44	-229.24678	-69.177269	-11.45342	-8.9711599	11.45342	8.9711599	0.50256002	-0.45027	560.20123	770.69543	221.202	133.26738	411.66272	637.42804	487.53772	770.69543	241.19333	234.86349	86.162277	535.83197	232.8456	0	137.22838	145.24553	137.22838	145.24553	3	3	0	0	2.0439897	2.3706229	0	1	0	0.69999999	-1.0934	0.96700001	25.385227	32.897186	15.490929	7.7454643	54.193081	0	50.770454	25.385227	0	27.047791	0	0	0	0	0	70.572739	18.868406	0	0	2.7567475	2.58954	3.7813699	47.724434	23.862217	25.385227	0	50.770454	25.385227	6.4686494	3.185575	0	2.7567475	18.868406	103.46992	15.490929	7.7454643	0	0	1.60786	2.3353014	1.259228	1.3196912	0.79497099	0	94.830002	63.32	0.71696228	0.72192812	4	4.321928	2.2607846	2.3442218	5.9966536	6.3056221	137.22838	145.24553	139.53708	177.67151	104	131.125	139.07541	155.002	0	0	0	17.742489	24.267014	72.142067	29.416998	14.708499	67.834602	44.876331	1.0430367	2.3384914	0.021743516	0.150443	3.2906959	3.1309018	2.9932897	2.8100748	2.3966596	1.6948563	1.5454051	0.69907188	0.83472466	0.2994253	0.3535319	0.047826093	0.087564424	0.005983073	0.027780995	0	143.5	383.625	77.625	223	53.5	158.25	36.75	128.125	25.125	103.25	16.25	85.625	8.375	60.75	2.375	36.5	0.86602539	0.5	0.5	6.5192022	0.70710677	6.5	0.5	1	1.118034	1.118034	0.70710677	0.5	-1.9718407	-2.0921612	-1.7751547	-2.0799642	-1.7277142	-2.0517123	-7.1821656	-5.3155527	-7.0984507	-5.2474322	-7.0223408	-5.1388597	1.1777283	1.1727194	326.625	165.875	437.375	216.5	328.5	146.125	157	46.875	69.125	17	25.5	2.25	6.75	0.625	1.875	0	1.3387851	0.16192733	0.70068026	0.027317073	1.143117	0.69692993	1.0764155	0.73060381	1.0433309	0.748124	1.2477521	0.79286695	1.5378264	0.80904996	2.1036892	0.83284754	2.7932026	0.77597016	1.7735959	0.7875818	0.33276126	0.17122865	0.37042975	0.14983687	0.39267737	0.59652144	0.26916856	1.2198519	0.19140676	1.5963459	0.8138063	3.8181264	2.5497499	5.6351671	3.5384538	0	1.1669935	1.2235585	251.60809	273.07642	293.625	334.125	794.625	771.875	603.375	490.125	373.625	226.875	169.25	73.25	71.625	25.625	25.75	3.5	6.75	0.625	1.875	0	468	606	166	273.625	45.125	80.75	12.25	26.375	2.5	8.625	0.25	1.25	0	0	134.08699	137.138	96	120	8	11	36	46
Malic acid	2-methoxybenzoic acid	No	OP	O=C(O)C(O)CC(=O)O	O=C(O)c1c(OC)cccc1	1.5393573	3.1574333	-50700.617	-48324.402	-193291.72	-221177.33	-238.26286	-102.34621	-11.52555	-9.3670101	11.52555	9.3670101	0.55717999	-0.38256001	15.050758	21.820345	285.18698	327.28217	285.18698	327.28217	0	1	0	1	2	0	3	0	5	3	0	6	15	19	5	2	10	5	9	11	2	7	23.483944	27.955736	1.5655962	1.4713545	4	8	0	0	0	6	8	0	0	0	5	3	0	0	0	3.41747	2.4881821	-2.3750038	-2.2511232	-0.57109618	-0.62891197	0.55431527	0.63345999	2.5229843	2.2366581	-2.5496554	-2.2597575	-0.58060384	-0.55017483	0.45514345	0.73633301	2.3725088	2.3484578	-2.1868501	-1.9703829	-0.38293737	-0.44316489	0.67162937	0.81056511	2.7025621	2.5265718	8.4752417	11.619656	3	2	0.375	0.18181819	0	6	14	19	2	1	8	11	4	2	3	2	0.375	0.18181819	12	12	0	0	7.4391575	8.2675848	4.4425945	6.0731111	2.284457	4.809401	2.4391575	5.5604777	4.036581	5.2532187	2.1641376	3.1174536	1.0504768	2.0773504	1.1498299	2.9831634	1	0	1	0	1.2892981	1.063979	0.96094167	0.76807731	5	5	-7.3393712	23.69462	5.6087723	5.4289856	-34.827438	-6.9940023	-34.088264	7.835784	7.55E-05	3.23E-14	0	0	1.39E+09	3.05E+09	-4.1429849	-4.1448755	1.39E+09	3.05E+09	-20.837627	-12.710287	1.744642	3.426358	13.40046	20.13913	19.395401	7.0034924	0.73917544	14.829786	-0.75970745	-0.78573012	-0.49458456	-0.45487303	0.14522955	0.062414531	1.9724836	2.0656576	-0.93471968	-0.88776058	-0.49180147	-0.34250471	0.038335163	0.15613264	1.8352696	2.1825528	-0.50201374	-0.48360059	-0.25396827	-0.21768676	0.23831475	0.17267431	2.1572213	2.3459651	0.24445905	0.019303005	5.4944606	3.1315875	10.278439	5.8998499	2.571224	3.0536287	-1.4709896	1.0414505	-1.2413918	1.3450027	0.45312041	-1.6396352	0	0	1.9093009	4.4173875	2.8045599	4.089179	-1.9946911	-0.99641997	3.7752619	4.5554442	14	14	1.0366744	1.0240217	7.5503111	3.3578286	9	9.090909	3.9200001	4.1326532	4.5	2.2145329	7.1872501	6.5231295	3.03104	2.8546913	3.3716249	1.4780163	2.4205379	1.6928656	5	3	3	1	0	0	-1.1849999	1.5369999	0.73839998	-1.40466	1.3778665	2.7926965	-50938.016	-48481.934	-194137.05	-220130.25	-230.22131	-101.58044	-11.47347	-9.2286301	11.47347	9.2286301	0.51165998	-0.48047	2.6438894	4.0857267	0	0.45371258	0.44416329	0.84437102	0.56017053	0	6	0	1	3	2	0	0	1.5691146	1.1313336	-1.5691146	-1.1313336	0.1841308	0.25964084	0.2429779	0.30683586	8.5307722	24.997658	12.9667	40.524761	4.9049287	0	0	0	30.972517	10.324173	29.416998	14.708499	0	0	0	24.509808	0	24.509808	0	0	0	0	0	27.133842	13.566921	23.30262	10.271297	0.19239752	0.7009362	0.36753666	0.44585112	0.36753666	0.14587718	0.80760247	0.2990638	0.63246334	0.55414891	0.4400658	0.1531866	26.402401	114.54204	50.436462	72.857834	50.436462	23.838217	110.82598	48.870888	86.791916	90.555092	60.389515	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	1.5492615	2.856827	-46954.199	-45012.008	-189909.34	-216300.42	-229.24678	-100.15726	-11.45342	-9.4291296	11.45342	9.4291296	0.50256002	-0.45504001	560.20123	791.20441	221.202	350.66409	411.66272	442.25107	487.53772	789.49365	241.19333	415.52991	86.162277	373.84937	232.8456	1.8251319	137.22838	163.41292	137.22838	163.41292	3	3	0	0	2.0439897	2.2803936	0	1	0	0.72727275	-1.0934	1.3934	25.385227	10.999887	15.490929	7.7454643	54.193081	0	50.770454	25.385227	0	27.047791	0	35.383869	0	0	0	70.572739	18.868406	0	0	5.2434282	2.58954	3.9953301	47.724434	23.862217	25.385227	10.999887	50.770454	25.385227	6.4686494	8.4290028	0	0	18.868406	70.572739	15.490929	7.7454643	0	35.383869	1.60786	2.0663366	1.259228	1.7645204	0.79497099	0.28708699	94.830002	46.529999	0.71696228	0.68403846	4	4.4594316	2.2607846	2.2482128	5.9966536	6.6247077	137.22838	163.41292	139.53708	198.09073	104	143	139.07541	167.94308	0	2.503756	0	0	24.267014	109.55946	29.416998	14.708499	67.834602	29.637598	1.0430367	5.1111073	0.021743516	0.23003766	3.2906959	2.86061	2.9932897	2.0033534	2.3966596	1.1049311	1.5454051	0.47816193	0.83472466	0.23604259	0.3535319	0.089371555	0.087564424	0.009937301	0.027780995	0	143.5	464.25	77.625	261.25	53.5	199.75	36.75	179.25	25.125	160.375	16.25	122	8.375	64.25	2.375	31.75	0.86602539	0.5	0.5	2	0.70710677	1.5	0.5	0.5	1.118034	0.70710677	0.70710677	1.118034	-1.9718407	-2.1626208	-1.7751547	-2.1466377	-1.7277142	-2.1210837	-7.1821656	-5.4193163	-7.0984507	-5.3647571	-7.0223408	-5.3303561	1.1777283	1.1698717	326.625	170.875	437.375	198.875	328.5	141.75	157	54.875	69.125	21.375	25.5	7.75	6.75	0.75	1.875	0	1.3387851	0.11138923	0.70068026	0.043235704	1.143117	1.1539232	1.0764155	1.1115481	1.0433309	1.2038478	1.2477521	1.4218197	1.5378264	1.6339142	2.1036892	1.7205881	2.7932026	1.1415124	1.7735959	0.51193792	0.33276126	0.57301962	0.37042975	1.9471911	0.39267737	3.0087571	0.26916856	3.6416967	0.19140676	3.9495811	0.8138063	4.3131318	2.5497499	5.1684556	3.5384538	0	1.1669935	1.2708062	251.60809	292.4325	293.625	371.625	794.625	679.375	603.375	343.25	373.625	160.625	169.25	58.375	71.625	22.25	25.75	7.75	6.75	0.75	1.875	0	468	508.5	166	144.375	45.125	18.875	12.25	3.5	2.5	0.875	0.25	0	0	0	134.08699	152.149	96	150	8	14	36	50
Malic acid	3-methoxybenzoic acid	No	OP	O=C(O)C(O)CC(=O)O	O=C(O)c1cc(OC)ccc1	1.5393573	2.1607454	-50700.617	-48327.379	-193291.72	-217159.03	-238.26286	-105.00012	-11.52555	-9.3951397	11.52555	9.3951397	0.55717999	-0.50316	15.050758	21.820345	285.18698	332.83936	285.18698	332.83936	0	1	0	1	2	0	3	0	5	3	0	6	15	19	5	2	10	5	9	11	2	7	23.483944	27.955736	1.5655962	1.4713545	4	8	0	0	0	6	8	0	0	0	5	3	0	0	0	3.41747	2.3716021	-2.3750038	-2.2502959	-0.57109618	-0.62943429	0.55431527	0.64335066	2.5229843	2.2220354	-2.5496554	-2.2509913	-0.58060384	-0.55103028	0.45514345	0.71053165	2.3725088	2.3467748	-2.1868501	-1.9672123	-0.38293737	-0.42657	0.67162937	0.80596524	2.7025621	2.5173752	8.4752417	11.619656	3	2	0.375	0.18181819	0	6	14	19	2	1	8	11	4	2	3	2	0.375	0.18181819	12	12	0	0	7.4391575	8.2675848	4.4425945	6.0731111	2.284457	4.809401	2.4391575	5.5604777	4.036581	5.236382	2.1641376	3.1114707	1.0504768	2.0713673	1.1498299	2.9663265	1	0	1	0	1.2892981	1.0630498	0.96094167	0.76807731	5	6	-7.3393712	12.824686	5.6087723	5.3133817	-34.827438	-15.592318	-34.088264	-3.8112648	7.55E-05	0.000249591	0	0	1.39E+09	5.04E+11	-4.1429849	-4.885263	1.39E+09	5.04E+11	-20.837627	-9.6909275	1.744642	3.3902967	13.40046	16.627472	19.395401	7.932023	0.73917544	11.781053	-0.75970745	-0.78871047	-0.49458456	-0.46836436	0.14522955	0.071942084	1.9724836	2.054704	-0.93471968	-0.88700759	-0.49180147	-0.39612186	0.038335163	0.15877338	1.8352696	2.1763473	-0.50201374	-0.48330703	-0.25396827	-0.21785948	0.23831475	0.18108861	2.1572213	2.3372076	0.24445905	0.019178271	5.4944606	3.2094586	10.278439	5.9829812	2.571224	3.1417384	-1.4709896	1.0063033	-1.2413918	1.2851322	0.45312041	-1.5992471	0	0	1.9093009	4.400394	2.8045599	4.0868974	-1.9946911	-0.99604809	3.7752619	4.5985265	14	14	1.0366744	1.0261482	7.5503111	3.2989113	9	9.090909	3.9200001	4.1326532	4.5	2.5	7.1872501	6.5231295	3.03104	2.8546913	3.3716249	1.6685418	2.4205379	1.6928656	5	3	3	1	0	0	-1.1849999	1.576	0.73839998	-1.40466	1.3778665	2.1354787	-50938.016	-48484.105	-194137.05	-215672.8	-230.22131	-103.76401	-11.47347	-9.2091799	11.47347	9.2091799	0.51165998	-0.56172001	2.6438894	4.0819883	0	0.45371258	0.31464759	0.84437102	0.68898523	0	6	0	1	3	2	0	0	1.5691146	1.0925919	-1.5691146	-1.0925919	0.1841308	0.26662898	0.2429779	0.31840932	8.5307722	27.206198	12.9667	38.316223	4.9049287	0	0	0	30.972517	10.324173	29.416998	14.708499	0	0	0	36.764713	0	12.254904	0	0	0	0	0	27.133842	13.566921	23.30262	10.271297	0.19239752	0.7009362	0.36753666	0.44585112	0.36753666	0.14587718	0.80760247	0.2990638	0.63246334	0.55414891	0.4400658	0.1531866	26.402401	114.54204	50.436462	72.857834	50.436462	23.838217	110.82598	48.870888	86.791916	90.555092	60.389515	25.032671	0.40000001	0.5	0.66666669	1	1.5492615	2.1592958	-46954.199	-45015.559	-189909.34	-212287.98	-229.24678	-103.70963	-11.45342	-9.4424	11.45342	9.4424	0.50256002	-0.53454	560.20123	893.9718	221.202	280.77606	411.66272	614.81659	487.53772	892.35095	241.19333	292.03146	86.162277	600.23785	232.8456	1.7024596	137.22838	163.41292	137.22838	163.41292	3	3	0	0	2.0439897	2.4239707	0	1	0	0.090909094	-1.0934	1.3934	25.385227	10.999887	15.490929	7.7454643	54.193081	0	50.770454	25.385227	0	27.047791	0	35.383869	0	0	0	70.572739	18.868406	0	0	5.2434282	2.58954	3.9953301	47.724434	23.862217	25.385227	10.999887	50.770454	25.385227	6.4686494	8.4290028	0	0	18.868406	70.572739	15.490929	7.7454643	0	35.383869	1.60786	2.067975	1.259228	1.7646123	0.79497099	0.28638485	94.830002	46.529999	0.71696228	0.68403846	4	4.4594316	2.2607846	2.4086046	5.9966536	6.6027679	137.22838	163.41292	139.53708	198.09073	104	143.125	139.07541	169.26813	0	2.503756	0	0	24.267014	109.55946	29.416998	14.708499	67.834602	29.637598	1.0430367	4.6526527	0.021743516	0.24250837	3.2906959	2.9091244	2.9932897	2.2161102	2.3966596	1.3343885	1.5454051	0.53487939	0.83472466	0.20117687	0.3535319	0.053149614	0.087564424	0.002084447	0.027780995	0	143.5	423.875	77.625	243.25	53.5	182.875	36.75	156.125	25.125	125.75	16.25	93	8.375	51.5	2.375	28.5	0.86602539	6.5192022	0.5	0.5	0.70710677	6.5	0.5	0.5	1.118034	0.70710677	0.70710677	0.86602539	-1.9718407	-2.1148362	-1.7751547	-2.1107414	-1.7277142	-2.1074567	-7.1821656	-5.2262897	-7.0984507	-5.2119718	-7.0223408	-4.9579058	1.1777283	1.1783911	326.625	196.75	437.375	261.125	328.5	170.75	157	56.25	69.125	17.25	25.5	4.5	6.75	0.25	1.875	0	1.3387851	0.099111415	0.70068026	0.028823059	1.143117	0.71256977	1.0764155	0.6711812	1.0433309	0.85984683	1.2477521	0.99331605	1.5378264	1.0828745	2.1036892	0.97747338	2.7932026	0.56085849	1.7735959	0.28942308	0.33276126	0.50524002	0.37042975	1.1552228	0.39267737	1.7107339	0.26916856	2.5303166	0.19140676	3.8264737	0.8138063	5.054924	2.5497499	5.6704912	3.5384538	0	1.1669935	1.2664098	251.60809	296.80362	293.625	375.875	794.625	713	603.375	403.375	373.625	187.375	169.25	59.875	71.625	18.125	25.75	4.5	6.75	0.25	1.875	0	468	516.25	166	142.25	45.125	16.625	12.25	3.625	2.5	0.875	0.25	0	0	0	134.08699	152.149	96	156	8	13	36	50
Malic acid	4-methoxybenzoic acid	No	OP	O=C(O)C(O)CC(=O)O	O=C(O)c1ccc(OC)cc1	1.5393573	3.5508871	-50700.617	-48328.68	-193291.72	-215069.89	-238.26286	-106.62489	-11.52555	-9.4773397	11.52555	9.4773397	0.55717999	-0.40463999	15.050758	21.820345	285.18698	333.41901	285.18698	333.41901	0	1	0	1	2	0	3	0	5	3	0	6	15	19	5	2	10	5	9	11	2	7	23.483944	27.955736	1.5655962	1.4713545	4	8	0	0	0	6	8	0	0	0	5	3	0	0	0	3.41747	2.2813592	-2.3750038	-2.2500479	-0.57109618	-0.63945007	0.55431527	0.65272903	2.5229843	2.2176831	-2.5496554	-2.2489605	-0.58060384	-0.53807992	0.45514345	0.69683492	2.3725088	2.3462913	-2.1868501	-1.9663763	-0.38293737	-0.41864678	0.67162937	0.80024457	2.7025621	2.5146284	8.4752417	11.619656	3	2	0.375	0.18181819	0	6	14	19	2	1	8	11	4	2	3	2	0.375	0.18181819	12	12	0	0	7.4391575	8.2675848	4.4425945	6.0731111	2.284457	4.809401	2.4391575	5.5604777	4.036581	5.236382	2.1641376	3.1114707	1.0504768	2.0713673	1.1498299	2.9663265	1	0	1	0	1.2892981	1.0584278	0.96094167	0.76807731	5	7	-7.3393712	16.575975	5.6087723	5.4562054	-34.827438	-11.712344	-34.088264	0.070090547	7.55E-05	0.000192666	0	0	1.39E+09	1.32E+09	-4.1429849	-6.1862235	1.39E+09	1.32E+09	-20.837627	-9.4307775	1.744642	3.3286722	13.40046	16.637571	19.395401	7.7208147	0.73917544	11.782434	-0.75970745	-0.78913039	-0.49458456	-0.45096987	0.14522955	0.083411135	1.9724836	2.0495265	-0.93471968	-0.88680965	-0.49180147	-0.34336516	0.038335163	0.16445385	1.8352696	2.1731272	-0.50201374	-0.48339725	-0.25396827	-0.21605732	0.23831475	0.19305076	2.1572213	2.3327622	0.24445905	0.012564219	5.4944606	3.2090039	10.278439	6.0659175	2.571224	3.267777	-1.4709896	0.97750384	-1.2413918	1.2700218	0.45312041	-1.586045	0	0	1.9093009	4.4141722	2.8045599	4.0887475	-1.9946911	-0.99350101	3.7752619	4.8156781	14	14	1.0366744	1.0399863	7.5503111	3.0023496	9	9.090909	3.9200001	4.1326532	4.5	2.5	7.1872501	6.5231295	3.03104	2.8546913	3.3716249	1.6685418	2.4205379	1.6928656	5	3	3	1	0	0	-1.1849999	1.539	0.73839998	-1.40466	1.3778665	3.3272574	-50938.016	-48485.883	-194137.05	-213863.75	-230.22131	-105.30401	-11.47347	-9.2849903	11.47347	9.2849903	0.51165998	-0.49022999	2.6438894	4.0819883	0	0.45371258	0.14800239	0.84437102	0.85513669	0	6	0	1	3	2	0	0	1.5691146	1.0896252	-1.5691146	-1.0896252	0.1841308	0.26728249	0.2429779	0.31929502	8.5307722	27.206198	12.9667	38.316223	4.9049287	0	0	0	30.972517	10.324173	29.416998	14.708499	0	0	0	49.019615	0	0	0	0	0	0	0	27.133842	13.566921	23.30262	10.271297	0.19239752	0.7009362	0.36753666	0.44585112	0.36753666	0.14587718	0.80760247	0.2990638	0.63246334	0.55414891	0.4400658	0.1531866	26.402401	114.54204	50.436462	72.857834	50.436462	23.838217	110.82598	48.870888	86.791916	90.555092	60.389515	25.032671	0.40000001	0.42857143	0.66666669	0.75	1.5492615	3.3044326	-46954.199	-45016.66	-189909.34	-210358.31	-229.24678	-104.63957	-11.45342	-9.5180998	11.45342	9.5180998	0.50256002	-0.45664001	560.20123	1021.3279	221.202	150.92209	411.66272	872.00629	487.53772	1019.7274	241.19333	251.43427	86.162277	768.27417	232.8456	1.6194813	137.22838	163.41292	137.22838	163.41292	3	4	0	0	2.0439897	2.5908844	0	1	0	0.72727275	-1.0934	1.3934	25.385227	10.999887	15.490929	7.7454643	54.193081	0	50.770454	25.385227	0	27.047791	0	35.383869	0	0	0	70.572739	18.868406	0	0	5.2434282	2.58954	3.9953301	47.724434	23.862217	25.385227	10.999887	50.770454	25.385227	6.4686494	8.4290028	0	0	18.868406	70.572739	15.490929	7.7454643	0	35.383869	1.60786	2.554352	1.259228	1.3203362	0.79497099	0.28631788	94.830002	46.529999	0.71696228	0.68403846	4	4.4594316	2.2607846	2.5410447	5.9966536	6.5738969	137.22838	163.41292	139.53708	198.09073	104	143.75	139.07541	168.82259	0	2.503756	0	0	24.267014	109.55946	29.416998	14.708499	67.834602	29.637598	1.0430367	5.2732921	0.021743516	0.23011217	3.2906959	2.9489603	2.9932897	2.304764	2.3966596	1.3859372	1.5454051	0.54140872	0.83472466	0.19918504	0.3535319	0.055058561	0.087564424	0.002110697	0.027780995	0	143.5	426.75	77.625	246.25	53.5	185.25	36.75	157.5	25.125	131	16.25	95	8.375	59.75	2.375	34.375	0.86602539	6.5	0.5	0.5	0.70710677	6.5192022	0.5	0.5	1.118034	1.118034	0.70710677	1.2247449	-1.9718407	-2.1016572	-1.7751547	-2.0780852	-1.7277142	-2.0722976	-7.1821656	-5.3577099	-7.0984507	-5.27703	-7.0223408	-4.9581866	1.1777283	1.1770983	326.625	212.125	437.375	273.875	328.5	179.5	157	55.375	69.125	16.875	25.5	4.875	6.75	0.25	1.875	0	1.3387851	0.096491225	0.70068026	0.031746034	1.143117	0.92673951	1.0764155	0.93176979	1.0433309	1.1992441	1.2477521	1.4596764	1.5378264	1.7185616	2.1036892	1.2064549	2.7932026	0.53066885	1.7735959	0.41722259	0.33276126	0.61663437	0.37042975	1.4657971	0.39267737	2.1147196	0.26916856	3.1490932	0.19140676	4.119379	0.8138063	5.5440536	2.5497499	5.786396	3.5384538	0	1.1669935	1.265407	251.60809	295.35953	293.625	373.75	794.625	733	603.375	425.375	373.625	194.5	169.25	59.5	71.625	17.875	25.75	5	6.75	0.25	1.875	0	468	520.875	166	151.5	45.125	15	12.25	4.125	2.5	1	0.25	0.125	0	0	134.08699	152.149	96	162	8	13	36	50
Malic acid	2-methylbenzoic acid	Yes	OP	O=C(O)C(O)CC(=O)O	O=C(O)c1c(C)cccc1	1.5393573	2.0754995	-50700.617	-40947.34	-193291.72	-183842.44	-238.26286	-74.286819	-11.52555	-9.7182503	11.52555	9.7182503	0.55717999	-0.42807001	15.050758	21.018345	285.18698	310.29349	285.18698	310.29349	0	1	0	1	2	0	3	0	5	2	0	6	15	18	5	2	10	4	9	10	2	7	23.483944	25.058651	1.5655962	1.3921472	4	8	0	0	0	6	8	0	0	0	5	2	0	0	0	3.41747	2.4522195	-2.3750038	-2.2797725	-0.57109618	-0.56033242	0.55431527	0.61995232	2.5229843	2.2670164	-2.5496554	-2.1894598	-0.58060384	-0.46596941	0.45514345	0.70075631	2.3725088	2.3782842	-2.1868501	-1.9935818	-0.38293737	-0.41206786	0.67162937	0.75466013	2.7025621	2.5643148	8.4752417	9.7036562	3	1	0.375	0.1	0	6	14	18	2	1	8	10	4	2	3	1	0.375	0.1	12	11	0	0	7.4391575	7.5604777	4.4425945	5.6648631	2.284457	4.809401	2.4391575	5.5604777	4.036581	4.7152143	2.1641376	3.0050812	1.0504768	2.5773504	1.1498299	3.5605135	1	0	1	0	1.2892981	1.0085185	0.96094167	0.72640705	5	5	-7.3393712	19.987438	5.6087723	4.0141187	-34.827438	-7.3988876	-34.088264	6.5214858	7.55E-05	2.79E-05	0	0	1.39E+09	3.45E+11	-4.1429849	-2.6635847	1.39E+09	3.45E+11	-20.837627	-8.4712286	1.744642	3.1056345	13.40046	16.3368	19.395401	6.3461704	0.73917544	13.920373	-0.75970745	-0.75107515	-0.49458456	-0.3916522	0.14522955	0.089873739	1.9724836	2.0788174	-0.93471968	-0.85420024	-0.49180147	-0.27715388	0.038335163	0.16344237	1.8352696	2.1849043	-0.50201374	-0.47890645	-0.25396827	-0.20201433	0.23831475	0.19390401	2.1572213	2.3655367	0.24445905	0.024352735	5.4944606	2.2959795	10.278439	4.9241247	2.571224	2.0987177	-1.4709896	1.5691592	-1.2413918	1.8346711	0.45312041	-1.8587286	0	0	1.9093009	4.2130008	2.8045599	3.881639	-1.9946911	-0.99526489	3.7752619	4.6773944	14	14	1.0366744	1.0305265	7.5503111	3.191117	9	8.1000004	3.9200001	3.4082839	4.5	1.9911112	7.1872501	5.5951948	3.03104	2.2441437	3.3716249	1.2599444	2.4205379	1.2556422	5	2	3	1	0	0	-1.1849999	1.8789999	0.73839998	-1.8282	1.3778665	2.0656672	-50938.016	-41061.328	-194137.05	-182549.69	-230.22131	-70.775902	-11.47347	-9.61905	11.47347	9.61905	0.51165998	-0.42188999	2.6438894	3.9064074	0	0.45371258	0.34902626	0.84437102	0.65637058	0	6	0	1	3	1	0	0	1.5691146	0.8926658	-1.5691146	-0.8926658	0.1841308	0.32653949	0.2429779	0.36685961	8.5307722	15.004698	12.9667	17.061544	4.9049287	0	0	0	30.972517	10.324173	29.416998	14.708499	0	0	0	33.211121	0	36.764713	0	0	0	0	0	27.133842	13.566921	23.30262	7.7675405	0.19239752	0.68757242	0.36753666	0.6152603	0.36753666	0.14375429	0.80760247	0.31242761	0.63246334	0.3847397	0.4400658	0.16867331	26.402401	102.04208	50.436462	91.310295	50.436462	21.334461	110.82598	46.367134	86.791916	57.098915	60.389515	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	1.5492615	1.8891366	-46954.199	-38253.258	-189909.34	-179469.69	-229.24678	-73.368767	-11.45342	-9.7938099	11.45342	9.7938099	0.50256002	-0.37024	560.20123	639.83118	221.202	222.7169	411.66272	418.83618	487.53772	638.10931	241.19333	279.03186	86.162277	359.04367	232.8456	1.7556747	137.22838	148.40921	137.22838	148.40921	3	3	0	0	2.0439897	2.1678233	0	1	0	0	-1.0934	1.69322	25.385227	0	15.490929	7.7454643	54.193081	0	50.770454	25.385227	0	30.233366	0	0	0	0	0	70.572739	18.868406	0	0	33.326015	2.58954	3.8138299	47.724434	23.862217	25.385227	0	50.770454	25.385227	6.4686494	6.37115	0	0	18.868406	70.572739	15.490929	7.7454643	0	33.326015	1.60786	1.8932508	1.259228	1.6978197	0.79497099	0.29544866	94.830002	37.299999	0.71696228	0.72192812	4	4.321928	2.2607846	2.1508632	5.9966536	6.3392239	137.22838	148.40921	139.53708	187.42935	104	135	139.07541	157.06467	0	0	0	0	24.267014	97.059509	29.416998	14.708499	67.834602	27.133842	1.0430367	5.5805168	0.021743516	0.35614181	3.2906959	2.9065828	2.9932897	2.1691134	2.3966596	1.0694467	1.5454051	0.3900691	0.83472466	0.15779102	0.3535319	0.047549129	0.087564424	0.004625205	0.027780995	0	143.5	435.875	77.625	246	53.5	183.125	36.75	158.75	25.125	128.25	16.25	100.75	8.375	51.875	2.375	24.625	0.86602539	6.5954528	0.5	1.118034	0.70710677	6.5	0.5	0.5	1.118034	0.70710677	0.70710677	0.5	-1.9718407	-2.0997777	-1.7751547	-2.0973504	-1.7277142	-2.0967	-7.1821656	-5.3786516	-7.0984507	-5.3726673	-7.0223408	-5.1760702	1.1777283	1.1370149	326.625	156.375	437.375	206.625	328.5	118.625	157	37.875	69.125	13.375	25.5	4.125	6.75	0.5	1.875	0	1.3387851	0.079180889	0.70068026	0.026771653	1.143117	1.176206	1.0764155	1.0688057	1.0433309	1.1692849	1.2477521	1.4372983	1.5378264	1.7653873	2.1036892	1.8103273	2.7932026	0.85320377	1.7735959	0.083212785	0.33276126	0.55269569	0.37042975	1.9401083	0.39267737	3.12429	0.26916856	4.0044117	0.19140676	4.4140959	0.8138063	5.0327959	2.5497499	4.9722948	3.5384538	0	1.1669935	1.2842474	251.60809	274.18784	293.625	352.125	794.625	636.875	603.375	327.375	373.625	135.25	169.25	41.625	71.625	14.5	25.75	4.25	6.75	0.5	1.875	0	468	480.5	166	120.75	45.125	16.625	12.25	3.75	2.5	1.125	0.25	0.125	0	0	134.08699	136.14999	96	114	8	12	36	46
Malic acid	3-methylbenzoic acid	No	OP	O=C(O)C(O)CC(=O)O	O=C(O)c1cc(C)ccc1	1.5393573	2.3457303	-50700.617	-40948.426	-193291.72	-180549.94	-238.26286	-75.372688	-11.52555	-9.7344103	11.52555	9.7344103	0.55717999	-0.41685	15.050758	21.018345	285.18698	317.61407	285.18698	317.61407	0	1	0	1	2	0	3	0	5	2	0	6	15	18	5	2	10	4	9	10	2	7	23.483944	25.058651	1.5655962	1.3921472	4	8	0	0	0	6	8	0	0	0	5	2	0	0	0	3.41747	2.3725212	-2.3750038	-2.2788603	-0.57109618	-0.58781713	0.55431527	0.63755804	2.5229843	2.2490211	-2.5496554	-2.1679499	-0.58060384	-0.49177468	0.45514345	0.69904935	2.3725088	2.3768134	-2.1868501	-1.9890242	-0.38293737	-0.41819134	0.67162937	0.77312249	2.7025621	2.5513504	8.4752417	9.7036562	3	1	0.375	0.1	0	6	14	18	2	1	8	10	4	2	3	1	0.375	0.1	12	11	0	0	7.4391575	7.5604777	4.4425945	5.6648631	2.284457	4.809401	2.4391575	5.5604777	4.036581	4.6983771	2.1641376	2.9990981	1.0504768	2.5713673	1.1498299	3.5436769	1	0	1	0	1.2892981	0.9928897	0.96094167	0.72640705	5	5	-7.3393712	7.792253	5.6087723	3.9879444	-34.827438	-11.523096	-34.088264	-5.6796594	7.55E-05	-1.23E-14	0	0	1.39E+09	8.05E+10	-4.1429849	-2.7728186	1.39E+09	8.05E+10	-20.837627	-9.4918451	1.744642	3.0237281	13.40046	11.097814	19.395401	6.4602399	0.73917544	5.8434367	-0.75970745	-0.75899488	-0.49458456	-0.41007844	0.14522955	0.10367339	1.9724836	2.0669293	-0.93471968	-0.85414499	-0.49180147	-0.29831246	0.038335163	0.1732959	1.8352696	2.1786354	-0.50201374	-0.47910434	-0.25396827	-0.21368495	0.23831475	0.20724915	2.1572213	2.3551476	0.24445905	0.017204659	5.4944606	2.2947936	10.278439	4.9187646	2.571224	2.0916965	-1.4709896	1.5755579	-1.2413918	1.8365581	0.45312041	-1.85755	0	0	1.9093009	4.2130013	2.8045599	3.881639	-1.9946911	-0.99534577	3.7752619	4.6698728	14	14	1.0366744	1.03008	7.5503111	3.2013936	9	8.1000004	3.9200001	3.4082839	4.5	2.2857144	7.1872501	5.5951948	3.03104	2.2441437	3.3716249	1.4463648	2.4205379	1.2556422	5	2	3	1	0	0	-1.1849999	1.918	0.73839998	-1.8282	1.3778665	2.2537937	-50938.016	-41063.898	-194137.05	-179690.89	-230.22131	-73.346039	-11.47347	-9.6451597	11.47347	9.6451597	0.51165998	-0.52237999	2.6438894	3.902669	0	0.45371258	0.26179397	0.84437102	0.74254757	0	6	0	1	3	1	0	0	1.5691146	0.89071107	-1.5691146	-0.89071107	0.1841308	0.32697934	0.2429779	0.36767191	8.5307722	15.004698	12.9667	17.061544	4.9049287	0	0	0	30.972517	10.324173	29.416998	14.708499	0	0	0	45.466026	0	24.509808	0	0	0	0	0	27.133842	13.566921	23.30262	7.7675405	0.19239752	0.68757242	0.36753666	0.6152603	0.36753666	0.14375429	0.80760247	0.31242761	0.63246334	0.3847397	0.4400658	0.16867331	26.402401	102.04208	50.436462	91.310295	50.436462	21.334461	110.82598	46.367134	86.791916	57.098915	60.389515	25.032671	0.40000001	0.40000001	0.66666669	0.66666669	1.5492615	2.2536807	-46954.199	-38255.441	-189909.34	-176494	-229.24678	-75.553513	-11.45342	-9.8126602	11.45342	9.8126602	0.50256002	-0.49136001	560.20123	729.58112	221.202	190.58623	411.66272	540.57526	487.53772	728.00079	241.19333	212.19759	86.162277	515.80316	232.8456	1.5804119	137.22838	148.40921	137.22838	148.40921	3	3	0	0	2.0439897	2.3148773	0	1	0	0	-1.0934	1.69322	25.385227	0	15.490929	7.7454643	54.193081	0	50.770454	25.385227	0	30.233366	0	0	0	0	0	70.572739	18.868406	0	0	33.326015	2.58954	3.8138299	47.724434	23.862217	25.385227	0	50.770454	25.385227	6.4686494	6.37115	0	0	18.868406	70.572739	15.490929	7.7454643	0	33.326015	1.60786	2.249748	1.259228	1.4591824	0.79497099	0.29509166	94.830002	37.299999	0.71696228	0.72192812	4	4.321928	2.2607846	2.2245147	5.9966536	6.3255587	137.22838	148.40921	139.53708	187.42935	104	137.125	139.07541	160.46295	0	0	0	0	24.267014	97.059509	29.416998	14.708499	67.834602	27.133842	1.0430367	5.4185605	0.021743516	0.24381192	3.2906959	2.8977411	2.9932897	2.0171468	2.3966596	1.1084774	1.5454051	0.46454155	0.83472466	0.19880664	0.3535319	0.048538003	0.087564424	0.005392788	0.027780995	0	143.5	426.125	77.625	243.125	53.5	188.125	36.75	166.625	25.125	148	16.25	105.625	8.375	55.625	2.375	28.5	0.86602539	0.5	0.5	6.5	0.70710677	6.5192022	0.5	1.118034	1.118034	0.5	0.70710677	0.70710677	-1.9718407	-2.0585947	-1.7751547	-2.0443769	-1.7277142	-2.033746	-7.1821656	-5.2037349	-7.0984507	-5.1845617	-7.0223408	-5.1748896	1.1777283	1.1645131	326.625	179	437.375	214.125	328.5	140.375	157	46.75	69.125	17.25	25.5	3.875	6.75	0.625	1.875	0	1.3387851	0.095016614	0.70068026	0.023255814	1.143117	1.2504904	1.0764155	1.1990354	1.0433309	1.3696629	1.2477521	1.6648248	1.5378264	1.8764578	2.1036892	1.6103327	2.7932026	0.91204768	1.7735959	0.55457705	0.33276126	0.66302377	0.37042975	2.1146455	0.39267737	3.0531223	0.26916856	3.6885462	0.19140676	4.0723929	0.8138063	5.2195187	2.5497499	5.391602	3.5384538	0	1.1669935	1.2614437	251.60809	284.19815	293.625	358.5	794.625	662.5	603.375	344	373.625	155.25	169.25	50.625	71.625	17.875	25.75	3.875	6.75	0.625	1.875	0	468	483.5	166	129.875	45.125	14.875	12.25	3.875	2.5	0.625	0.25	0	0	0	134.08699	136.14999	96	117	8	11	36	46
Malic acid	4-methylbenzoic acid	No	OP	O=C(O)C(O)CC(=O)O	O=C(O)c1ccc(C)cc1	1.5393573	2.7964301	-50700.617	-40948.895	-193291.72	-179797.78	-238.26286	-75.838829	-11.52555	-9.8258801	11.52555	9.8258801	0.55717999	-0.46404999	15.050758	21.018345	285.18698	320.60037	285.18698	320.60037	0	1	0	1	2	0	3	0	5	2	0	6	15	18	5	2	10	4	9	10	2	7	23.483944	25.058651	1.5655962	1.3921472	4	8	0	0	0	6	8	0	0	0	5	2	0	0	0	3.41747	2.3101141	-2.3750038	-2.27864	-0.57109618	-0.60994148	0.55431527	0.6534192	2.5229843	2.2438807	-2.5496554	-2.1616442	-0.58060384	-0.51458442	0.45514345	0.71033216	2.3725088	2.3764119	-2.1868501	-1.9878585	-0.38293737	-0.42967278	0.67162937	0.79046726	2.7025621	2.5476093	8.4752417	9.7036562	3	1	0.375	0.1	0	6	14	18	2	1	8	10	4	2	3	1	0.375	0.1	12	11	0	0	7.4391575	7.5604777	4.4425945	5.6648631	2.284457	4.809401	2.4391575	5.5604777	4.036581	4.6983771	2.1641376	2.9990981	1.0504768	2.5713673	1.1498299	3.5436769	1	0	1	0	1.2892981	0.99926603	0.96094167	0.72640705	5	6	-7.3393712	7.6625547	5.6087723	4.0178943	-34.827438	-11.703471	-34.088264	-5.8218293	7.55E-05	4.68E-14	0	0	1.39E+09	1.30E+10	-4.1429849	-2.8278949	1.39E+09	1.30E+10	-20.837627	-9.5515213	1.744642	2.993613	13.40046	11.088458	19.395401	6.4728765	0.73917544	5.8816419	-0.75970745	-0.76092237	-0.49458456	-0.42253673	0.14522955	0.10562832	1.9724836	2.061069	-0.93471968	-0.8541218	-0.49180147	-0.30489099	0.038335163	0.17916173	1.8352696	2.1751938	-0.50201374	-0.47876453	-0.25396827	-0.22336918	0.23831475	0.21619597	2.1572213	2.349946	0.24445905	0.014920024	5.4944606	2.2947257	10.278439	4.9204535	2.571224	2.0932884	-1.4709896	1.5752028	-1.2413918	1.8361248	0.45312041	-1.8569556	0	0	1.9093009	4.2130013	2.8045599	3.881639	-1.9946911	-0.99534994	3.7752619	4.6694822	14	14	1.0366744	1.030057	7.5503111	3.2019267	9	8.1000004	3.9200001	3.4082839	4.5	2.2857144	7.1872501	5.5951948	3.03104	2.2441437	3.3716249	1.4463648	2.4205379	1.2556422	5	2	3	1	0	0	-1.1849999	1.881	0.73839998	-1.8282	1.3778665	2.3255525	-50938.016	-41064.078	-194137.05	-178928.86	-230.22131	-73.524628	-11.47347	-9.7383804	11.47347	9.7383804	0.51165998	-0.59603	2.6438894	3.902669	0	0.45371258	0.17459813	0.84437102	0.8294971	0	6	0	1	3	1	0	0	1.5691146	0.89049762	-1.5691146	-0.89049762	0.1841308	0.32704854	0.2429779	0.36776012	8.5307722	15.004698	12.9667	17.061544	4.9049287	0	0	0	30.972517	10.324173	29.416998	14.708499	0	0	0	43.257484	0	26.718348	0	0	0	0	0	27.133842	13.566921	23.30262	7.7675405	0.19239752	0.68757242	0.36753666	0.6152603	0.36753666	0.14375429	0.80760247	0.31242761	0.63246334	0.3847397	0.4400658	0.16867331	26.402401	102.04208	50.436462	91.310295	50.436462	21.334461	110.82598	46.367134	86.791916	57.098915	60.389515	25.032671	0.40000001	0.5	0.66666669	1	1.5492615	2.6035209	-46954.199	-38255.641	-189909.34	-175803.05	-229.24678	-75.754318	-11.45342	-9.8654499	11.45342	9.8654499	0.50256002	-0.52181	560.20123	773.37054	221.202	134.75313	411.66272	640.19769	487.53772	771.79022	241.19333	252.89268	86.162277	518.8974	232.8456	1.5804119	137.22838	148.40921	137.22838	148.40921	3	3	0	0	2.0439897	2.3833344	0	1	0	0	-1.0934	1.69322	25.385227	0	15.490929	7.7454643	54.193081	0	50.770454	25.385227	0	30.233366	0	0	0	0	0	70.572739	18.868406	0	0	33.326015	2.58954	3.8138299	47.724434	23.862217	25.385227	0	50.770454	25.385227	6.4686494	6.37115	0	0	18.868406	70.572739	15.490929	7.7454643	0	33.326015	1.60786	2.4158368	1.259228	1.2841228	0.79497099	0.29508856	94.830002	37.299999	0.71696228	0.72192812	4	4.321928	2.2607846	2.3442218	5.9966536	6.3056221	137.22838	148.40921	139.53708	187.42935	104	136.25	139.07541	159.22061	0	0	0	0	24.267014	97.059509	29.416998	14.708499	67.834602	27.133842	1.0430367	5.8408322	0.021743516	0.2500667	3.2906959	2.9188821	2.9932897	2.0845656	2.3966596	1.1145234	1.5454051	0.45748779	0.83472466	0.19994889	0.3535319	0.043704011	0.087564424	0.007484135	0.027780995	0	143.5	432.375	77.625	246.25	53.5	187.75	36.75	165.625	25.125	146.875	16.25	107.5	8.375	59.75	2.375	30.25	0.86602539	0.5	0.5	6.5	0.70710677	6.5192022	0.5	1	1.118034	0.5	0.70710677	1.118034	-1.9718407	-2.0467517	-1.7751547	-2.0392938	-1.7277142	-2.0254707	-7.1821656	-5.25459	-7.0984507	-5.2545552	-7.0223408	-5.1517811	1.1777283	1.1657606	326.625	186.75	437.375	220.75	328.5	140.5	157	46.625	69.125	16.875	25.5	3.25	6.75	0.875	1.875	0	1.3387851	0.095872171	0.70068026	0.020377358	1.143117	1.2561911	1.0764155	1.2327484	1.0433309	1.5230179	1.2477521	1.818468	1.5378264	2.0462432	2.1036892	1.5046934	2.7932026	0.83231711	1.7735959	0.59155208	0.33276126	0.71614516	0.37042975	2.1535623	0.39267737	3.2272201	0.26916856	3.9904416	0.19140676	4.3184867	0.8138063	5.2282104	2.5497499	5.6099572	3.5384538	0	1.1669935	1.2577461	251.60809	283.44354	293.625	356.5	794.625	671.125	603.375	351.5	373.625	154.625	169.25	50.375	71.625	18	25.75	3.375	6.75	0.875	1.875	0	468	484.375	166	130.75	45.125	14.125	12.25	3.75	2.5	1.125	0.25	0.125	0	0	134.08699	136.14999	96	120	8	11	36	46
Malic acid	2-nitrobenzamide	No	OP	O=C(O)C(O)CC(=O)O	O=[N+]([O-])c1c(C(=O)N)cccc1	1.5393573	6.6256027	-50700.617	-54203.668	-193291.72	-251577.67	-238.26286	-6.9549298	-11.52555	-10.74602	11.52555	10.74602	0.55717999	-1.1318901	15.050758	20.926758	285.18698	322.53464	285.18698	322.53464	0	1	0	1	2	0	3	0	5	1	0	6	15	18	5	1	10	2	9	12	2	7	23.483944	33.142502	1.5655962	1.8412502	4	7	0	0	0	6	6	0	0	2	5	3	0	0	0	3.41747	2.5854459	-2.3750038	-2.1676178	-0.57109618	-0.58470666	0.55431527	0.64413494	2.5229843	2.2776952	-2.5496554	-2.4576108	-0.58060384	-0.50321871	0.45514345	0.70968896	2.3725088	2.3234222	-2.1868501	-1.8986244	-0.38293737	-0.43669635	0.67162937	0.78885633	2.7025621	2.5275078	8.4752417	8.1132421	3	2	0.375	0.16666667	0	6	14	18	2	2	8	12	4	2	3	2	0.375	0.16666667	12	10	0	0	7.4391575	9.1378279	4.4425945	6.0587096	2.284457	3.809401	2.4391575	4.5604777	4.036581	5.6258979	2.1641376	3.1589048	1.0504768	2.0773504	1.1498299	2.9831634	1	0	1	0	1.2892981	1.1898729	0.96094167	0.86057937	5	5	-7.3393712	14.293278	5.6087723	5.4124789	-34.827438	-16.835554	-34.088264	-5.8081474	7.55E-05	0.000129204	0	0	1.39E+09	2.29E+09	-4.1429849	-3.4751968	1.39E+09	2.29E+09	-20.837627	-17.98315	1.744642	3.9738874	13.40046	12.146917	19.395401	10.71493	0.73917544	11.027407	-0.75970745	-0.8160646	-0.49458456	-0.44559866	0.14522955	0.090237387	1.9724836	2.1032467	-0.93471968	-1.3703469	-0.49180147	-0.27061343	0.038335163	0.16303998	1.8352696	2.1583867	-0.50201374	-0.49122706	-0.25396827	-0.20506467	0.23831475	0.22058716	2.1572213	2.3523178	0.24445905	0.044073656	5.4944606	4.7687407	10.278439	7.1835566	2.571224	2.3787475	-1.4709896	1.1213793	-1.2413918	1.1213793	0.45312041	-1.890115	0	0	1.9093009	5.4585238	2.8045599	4.2686186	-1.9946911	0	3.7752619	14	14	14	1.0366744	1	7.5503111	0	9	10.083333	3.9200001	4.296875	4.5	2.4930749	7.1872501	6.4012899	3.03104	2.5998101	3.3716249	1.4517874	2.4205379	1.3868449	5	5	3	2	0	0	-1.1849999	0.78200001	0.73839998	-2.4272299	1.3778665	6.4592452	-50938.016	-54342.645	-194137.05	-249873.31	-230.22131	3.5044701	-11.47347	-10.57882	11.47347	10.57882	0.51165998	-1.26643	2.6438894	4.1123996	1	0.45371258	0.49915338	0.84437102	0.57900065	0	6	0	1	3	2	0	0	1.5691146	1.308681	-1.5691146	-1.308681	0.1841308	0.21652886	0.2429779	0.27942193	8.5307722	12.254904	12.9667	21.089579	4.9049287	2.2085397	0	17.238026	30.972517	0	29.416998	19.649082	0	0	0	12.254904	0	24.509808	0	0	0	0	0	27.133842	47.497971	23.30262	6.6511192	0.19239752	0.54823142	0.36753666	0.5565449	0.36753666	0.33148324	0.80760247	0.45176858	0.63246334	0.44345507	0.4400658	0.12028533	26.402401	89.555756	50.436462	90.913803	50.436462	54.14909	110.82598	73.798172	86.791916	72.440132	60.389515	19.649082	0.40000001	0.40000001	0.66666669	0.66666669	1.5492615	6.2563767	-46954.199	-48984.035	-189909.34	-243008.92	-229.24678	-19.508221	-11.45342	-10.04003	11.45342	10.04003	0.50256002	-1.21279	560.20123	851.1109	221.202	408.85794	411.66272	474.26108	487.53772	819.10278	241.19333	407.45297	86.162277	407.30618	232.8456	36.351753	137.22838	163.35393	137.22838	163.35393	3	3	0	1	2.0439897	2.2633994	0	1	0	0.083333336	-1.0934	0.69370002	25.385227	32.897186	15.490929	12.344399	54.193081	0	50.770454	50.935009	0	27.047791	0	0	0	0	0	70.572739	18.868406	0	0	2.7567475	2.58954	4.1614299	47.724434	30.947832	25.385227	0	50.770454	50.935009	6.4686494	3.185575	0	35.653934	18.868406	70.572739	15.490929	5.2587838	0	0	1.60786	1.9847109	1.259228	1.6159436	0.79497099	0.41666481	94.830002	88.910004	0.71696228	0.65002245	4	4.5849624	2.2607846	2.2819316	5.9966536	6.8899331	137.22838	163.35393	139.53708	193.05133	104	139.625	139.07541	166.9099	0	13.566921	0	17.742489	24.267014	76.170105	29.416998	46.880581	67.834602	31.30941	1.0430367	5.0558538	0.021743516	0.123343	3.2906959	2.9921572	2.9932897	2.4681861	2.3966596	1.6658821	1.5454051	0.87965935	0.83472466	0.38592207	0.3535319	0.1280261	0.087564424	0.044424273	0.027780995	0.010351541	143.5	428.5	77.625	229.875	53.5	165.25	36.75	140	25.125	117.25	16.25	91.75	8.375	54	2.375	27.625	0.86602539	1.8708287	0.5	0.5	0.70710677	1.5	0.5	0.70710677	1.118034	0.5	0.70710677	0.5	-1.9718407	-2.2940843	-1.7751547	-2.2879503	-1.7277142	-2.2837274	-7.1821656	-6.5603542	-7.0984507	-6.4750438	-7.0223408	-6.4028258	1.1777283	1.168588	326.625	160.875	437.375	221.625	328.5	192.75	157	84.375	69.125	29.5	25.5	10.25	6.75	3.75	1.875	0.875	1.3387851	0.22163388	0.70068026	0.08392857	1.143117	1.5142655	1.0764155	1.5502462	1.0433309	1.7583662	1.2477521	2.0697594	1.5378264	2.3855202	2.1036892	2.4948964	2.7932026	1.5629469	1.7735959	0.85627556	0.33276126	0.60167998	0.37042975	1.5141116	0.39267737	2.1461599	0.26916856	2.6936998	0.19140676	3.3766644	0.8138063	4.0972476	2.5497499	5.150949	3.5384538	4.9618278	1.1669935	1.2784475	251.60809	294.98669	293.625	377.125	794.625	801.875	603.375	509.625	373.625	278	169.25	108.25	71.625	36.625	25.75	11.75	6.75	3.75	1.875	0.875	468	641	166	288	45.125	85.25	12.25	23.875	2.5	7.125	0.25	1.5	0	0	134.08699	166.136	96	188	8	16	36	56
Malic acid	3-nitrobenzamide	Yes	OP	O=C(O)C(O)CC(=O)O	O=[N+]([O-])c1cc(C(=O)N)ccc1	1.5393573	1.6988782	-50700.617	-54207.766	-193291.72	-243884.5	-238.26286	-11.21342	-11.52555	-10.84908	11.52555	10.84908	0.55717999	-1.3331	15.050758	20.926758	285.18698	323.77954	285.18698	323.77954	0	1	0	1	2	0	3	0	5	1	0	6	15	18	5	1	10	2	9	12	2	7	23.483944	33.142502	1.5655962	1.8412502	4	7	0	0	0	6	6	0	0	2	5	3	0	0	0	3.41747	2.4419808	-2.3750038	-2.173847	-0.57109618	-0.62150639	0.55431527	0.67570043	2.5229843	2.25317	-2.5496554	-2.4579301	-0.58060384	-0.55475259	0.45514345	0.71831417	2.3725088	2.3223822	-2.1868501	-1.8940754	-0.38293737	-0.46047983	0.67162937	0.82815611	2.7025621	2.5200059	8.4752417	8.1132421	3	2	0.375	0.16666667	0	6	14	18	2	2	8	12	4	2	3	2	0.375	0.16666667	12	10	0	0	7.4391575	9.1378279	4.4425945	6.0587096	2.284457	3.809401	2.4391575	4.5604777	4.036581	5.6090608	2.1641376	3.1529217	1.0504768	2.0713673	1.1498299	2.9663265	1	0	1	0	1.2892981	1.1782695	0.96094167	0.86057937	5	6	-7.3393712	24.679375	5.6087723	5.3885832	-34.827438	-0.70969123	-34.088264	8.9730453	7.55E-05	4.72E-14	0	0	1.39E+09	2.36E+12	-4.1429849	-2.6661816	1.39E+09	2.36E+12	-20.837627	-14.872872	1.744642	3.9061027	13.40046	7.9298868	19.395401	6.411644	0.73917544	9.6827364	-0.75970745	-0.81673664	-0.49458456	-0.45229775	0.14522955	0.10782415	1.9724836	2.0880406	-0.93471968	-1.3703321	-0.49180147	-0.30003044	0.038335163	0.17246847	1.8352696	2.1528516	-0.50201374	-0.49124217	-0.25396827	-0.21768905	0.23831475	0.22797954	2.1572213	2.3436308	0.24445905	0	5.4944606	4.8324347	10.278439	7.4588933	2.571224	2.7959349	-1.4709896	1.0204688	-1.2413918	1.0204688	0.45312041	-1.8200525	0	0	1.9093009	5.452817	2.8045599	4.2678523	-1.9946911	0	3.7752619	14	14	14	1.0366744	1	7.5503111	0	9	10.083333	3.9200001	4.296875	4.5	2.7777777	7.1872501	6.4012899	3.03104	2.5998101	3.3716249	1.6175778	2.4205379	1.3868449	5	5	3	2	0	0	-1.1849999	0.82099998	0.73839998	-2.4272299	1.3778665	4.3118911	-50938.016	-54342.438	-194137.05	-242604.73	-230.22131	3.4693201	-11.47347	-10.63514	11.47347	10.63514	0.51165998	-1.46163	2.6438894	4.1086617	1	0.45371258	0.24669982	0.84437102	0.75330019	0	6	0	1	3	2	0	0	1.5691146	1.2539902	-1.5691146	-1.2539902	0.1841308	0.21679081	0.2429779	0.2917538	8.5307722	26.718348	12.9667	21.089579	4.9049287	0	0	17.238026	30.972517	12.949531	29.416998	6.6995511	0	0	0	12.254904	0	12.254904	0	0	0	0	0	27.133842	47.497971	23.30262	6.6511192	0.19239752	0.54823142	0.36753666	0.48152435	0.36753666	0.33148324	0.80760247	0.45176858	0.63246334	0.51847565	0.4400658	0.12028533	26.402401	89.555756	50.436462	78.658897	50.436462	54.14909	110.82598	73.798172	86.791916	84.69503	60.389515	19.649082	0.40000001	0.5	0.66666669	1	1.5492615	1.7068863	-46954.199	-48986.438	-189909.34	-236079.95	-229.24678	-22.33033	-11.45342	-10.13313	11.45342	10.13313	0.50256002	-1.4018	560.20123	1092.3618	221.202	269.48547	411.66272	822.8764	487.53772	1092.3618	241.19333	646.61633	86.162277	445.74557	232.8456	0	137.22838	163.35393	137.22838	163.35393	3	3	0	1	2.0439897	2.5641971	0	1	0	0.83333331	-1.0934	0.69370002	25.385227	32.897186	15.490929	12.344399	54.193081	0	50.770454	50.935009	0	27.047791	0	0	0	0	0	70.572739	18.868406	0	0	2.7567475	2.58954	4.1614299	47.724434	30.947832	25.385227	0	50.770454	50.935009	6.4686494	3.185575	0	35.653934	18.868406	70.572739	15.490929	5.2587838	0	0	1.60786	2.1412246	1.259228	1.5986793	0.79497099	0	94.830002	88.910004	0.71696228	0.65002245	4	4.5849624	2.2607846	2.4735358	5.9966536	6.8644905	137.22838	163.35393	139.53708	193.05133	104	141	139.07541	166.01479	0	13.566921	0	17.742489	24.267014	76.170105	29.416998	46.880581	67.834602	31.30941	1.0430367	3.694813	0.021743516	0.1511718	3.2906959	3.0448763	2.9932897	2.6669593	2.3966596	1.9885854	1.5454051	0.75326246	0.83472466	0.33807263	0.3535319	0.13816914	0.087564424	0.053839933	0.027780995	0.010915558	143.5	475.625	77.625	274.75	53.5	193.25	36.75	153	25.125	122.875	16.25	99.375	8.375	74.375	2.375	50.125	0.86602539	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.5	1.118034	0.70710677	0.70710677	0.5	-1.9718407	-2.3575728	-1.7751547	-2.3566287	-1.7277142	-2.3411868	-7.1821656	-6.4468808	-7.0984507	-6.4282165	-7.0223408	-6.37819	1.1777283	1.1805631	326.625	194.25	437.375	262.125	328.5	204.875	157	71.375	69.125	27.5	25.5	10.875	6.75	4.125	1.875	0.875	1.3387851	0.17464425	0.70068026	0.080065362	1.143117	0.57567871	1.0764155	0.5267629	1.0433309	0.5408482	1.2477521	0.61664093	1.5378264	0.73467475	2.1036892	0.62274456	2.7932026	0.22062442	1.7735959	0.32326806	0.33276126	0.50560689	0.37042975	0.78861183	0.39267737	1.1112779	0.26916856	2.2359369	0.19140676	3.1721296	0.8138063	4.4620953	2.5497499	4.9775376	3.5384538	5.9688025	1.1669935	1.2664576	251.60809	298.47034	293.625	378	794.625	851.875	603.375	552.25	373.625	288	169.25	93.125	71.625	33.75	25.75	12.25	6.75	4.125	1.875	0.875	468	657.625	166	290.125	45.125	83.125	12.25	21.75	2.5	6.25	0.25	1.375	0	0	134.08699	166.136	96	197	8	15	36	56
Malic acid	4-nitrobenzamide	Yes	OP	O=C(O)C(O)CC(=O)O	O=[N+]([O-])c1ccc(C(=O)N)cc1	1.5393573	4.8000274	-50700.617	-54207.488	-193291.72	-241813.5	-238.26286	-10.93392	-11.52555	-10.79514	11.52555	10.79514	0.55717999	-1.4876699	15.050758	20.926758	285.18698	324.35437	285.18698	324.35437	0	1	0	1	2	0	3	0	5	1	0	6	15	18	5	1	10	2	9	12	2	7	23.483944	33.142502	1.5655962	1.8412502	4	7	0	0	0	6	6	0	0	2	5	3	0	0	0	3.41747	2.3313606	-2.3750038	-2.1757815	-0.57109618	-0.64740723	0.55431527	0.69959992	2.5229843	2.2460606	-2.5496554	-2.4579799	-0.58060384	-0.56862271	0.45514345	0.73025155	2.3725088	2.3220718	-2.1868501	-1.8926876	-0.38293737	-0.48018011	0.67162937	0.85949534	2.7025621	2.5178497	8.4752417	8.1132421	3	2	0.375	0.16666667	0	6	14	18	2	2	8	12	4	2	3	2	0.375	0.16666667	12	10	0	0	7.4391575	9.1378279	4.4425945	6.0587096	2.284457	3.809401	2.4391575	4.5604777	4.036581	5.6090608	2.1641376	3.1529217	1.0504768	2.0713673	1.1498299	2.9663265	1	0	1	0	1.2892981	1.1761841	0.96094167	0.86057937	5	7	-7.3393712	30.504381	5.6087723	5.3559251	-34.827438	5.5444455	-34.088264	15.26415	7.55E-05	9.53E-15	0	0	1.39E+09	7.41E+09	-4.1429849	-2.7887733	1.39E+09	7.41E+09	-20.837627	-15.445604	1.744642	3.9600785	13.40046	7.9010439	19.395401	5.9242277	0.73917544	9.7197046	-0.75970745	-0.81670791	-0.49458456	-0.4464919	0.14522955	0.11016829	1.9724836	2.0816998	-0.93471968	-1.37033	-0.49180147	-0.30069253	0.038335163	0.17799145	1.8352696	2.1499765	-0.50201374	-0.49113113	-0.25396827	-0.22696163	0.23831475	0.23406	2.1572213	2.3393211	0.24445905	0	5.4944606	4.8434176	10.278439	7.5103564	2.571224	2.8808727	-1.4709896	1.0043944	-1.2413918	1.0043944	0.45312041	-1.8078282	0	0	1.9093009	5.4564285	2.8045599	4.2683372	-1.9946911	0	3.7752619	14	14	14	1.0366744	1	7.5503111	0	9	10.083333	3.9200001	4.296875	4.5	2.7777777	7.1872501	6.4012899	3.03104	2.5998101	3.3716249	1.6175778	2.4205379	1.3868449	5	5	3	2	0	0	-1.1849999	0.78399998	0.73839998	-2.4272299	1.3778665	4.4349551	-50938.016	-54344.547	-194137.05	-240511.95	-230.22131	1.3591599	-11.47347	-10.57996	11.47347	10.57996	0.51165998	-1.35111	2.6438894	4.1086617	1	0.45371258	0.13974147	0.84437102	0.86025852	0	6	0	1	3	2	0	0	1.5691146	1.2364148	-1.5691146	-1.2364148	0.1841308	0.21931531	0.2429779	0.29590288	8.5307722	26.718348	12.9667	21.089579	4.9049287	0	0	17.238026	30.972517	12.949531	29.416998	6.6995511	0	0	0	24.509808	0	0	0	0	0	0	0	27.133842	47.497971	23.30262	6.6511192	0.19239752	0.54823142	0.36753666	0.48152435	0.36753666	0.33148324	0.80760247	0.45176858	0.63246334	0.51847565	0.4400658	0.12028533	26.402401	89.555756	50.436462	78.658897	50.436462	54.14909	110.82598	73.798172	86.791916	84.69503	60.389515	19.649082	0.40000001	0.42857143	0.66666669	0.75	1.5492615	4.4665523	-46954.199	-48985.449	-189909.34	-233897.09	-229.24678	-21.339161	-11.45342	-10.20824	11.45342	10.20824	0.50256002	-1.60325	560.20123	1222.7729	221.202	170.87209	411.66272	1051.9009	487.53772	1222.7729	241.19333	352.40723	86.162277	870.36572	232.8456	0	137.22838	163.35393	137.22838	163.35393	3	4	0	1	2.0439897	2.7129455	0	1	0	0.083333336	-1.0934	0.69370002	25.385227	32.897186	15.490929	12.344399	54.193081	0	50.770454	50.935009	0	27.047791	0	0	0	0	0	70.572739	18.868406	0	0	2.7567475	2.58954	4.1614299	47.724434	30.947832	25.385227	0	50.770454	50.935009	6.4686494	3.185575	0	35.653934	18.868406	70.572739	15.490929	5.2587838	0	0	1.60786	2.401618	1.259228	1.3493451	0.79497099	0	94.830002	88.910004	0.71696228	0.65002245	4	4.5849624	2.2607846	2.6133058	5.9966536	6.8320513	137.22838	163.35393	139.53708	193.05133	104	141.25	139.07541	164.69667	0	13.566921	0	17.742489	24.267014	76.170105	29.416998	46.880581	67.834602	31.30941	1.0430367	3.5784836	0.021743516	0.16889441	3.2906959	3.1004405	2.9932897	2.827431	2.3966596	2.2697856	1.5454051	0.70395321	0.83472466	0.27885354	0.3535319	0.09179344	0.087564424	0.040896963	0.027780995	0.007388825	143.5	465.875	77.625	272.5	53.5	188.875	36.75	143.25	25.125	110.375	16.25	86.625	8.375	71.375	2.375	52.5	0.86602539	0.5	0.5	0.5	0.70710677	1	0.5	0.5	1.118034	0.5	0.70710677	0.70710677	-1.9718407	-2.3218033	-1.7751547	-2.3133585	-1.7277142	-2.3071356	-7.1821656	-6.5177035	-7.0984507	-6.3663292	-7.0223408	-6.2670679	1.1777283	1.180208	326.625	196.25	437.375	284.5	328.5	231.75	157	61.625	69.125	22.25	25.5	7	6.75	2.875	1.875	0.75	1.3387851	0.1482462	0.70068026	0.05322862	1.143117	0.46934873	1.0764155	0.40426195	1.0433309	0.34260961	1.2477521	0.26820734	1.5378264	0.24410039	2.1036892	0.33411768	2.7932026	0.30066925	1.7735959	0.34473112	0.33276126	0.38709337	0.37042975	0.38656434	0.39267737	0.47702849	0.26916856	1.8248966	0.19140676	3.3124638	0.8138063	5.7887697	2.5497499	6.4371548	3.5384538	6.2822728	1.1669935	1.2640395	251.60809	297.06348	293.625	375.5	794.625	879	603.375	598.375	373.625	310.875	169.25	80.875	71.625	28	25.75	7.625	6.75	2.875	1.875	0.75	468	682.75	166	313.875	45.125	79.125	12.25	19.25	2.5	5.75	0.25	0.625	0	0	134.08699	166.136	96	206	8	15	36	56
Malic acid	2-hydroxybenzamide	No	OP	O=C(O)C(O)CC(=O)O	O=C(N)c1c(O)cccc1	1.5393573	3.8896804	-50700.617	-42444.27	-193291.72	-186099.22	-238.26286	-62.451	-11.52555	-9.2981997	11.52555	9.2981997	0.55717999	-0.26249	15.050758	19.691551	285.18698	304.73099	285.18698	304.73099	0	1	0	1	2	0	3	0	5	2	0	6	15	17	5	2	10	4	9	10	2	6	23.483944	28.183899	1.5655962	1.6578765	4	7	0	0	0	6	7	0	0	1	5	2	0	0	0	3.41747	2.4522195	-2.3750038	-2.2027767	-0.57109618	-0.65055907	0.55431527	0.69603491	2.5229843	2.2059813	-2.5496554	-2.4557157	-0.58060384	-0.58408511	0.45514345	0.73457515	2.3725088	2.3302615	-2.1868501	-1.8849934	-0.38293737	-0.47917178	0.67162937	0.85186768	2.7025621	2.5167747	8.4752417	7.950449	3	1	0.375	0.1	0	6	14	17	2	1	8	10	4	2	3	1	0.375	0.1	12	10	0	0	7.4391575	7.5604777	4.4425945	5.2422132	2.284457	3.809401	2.4391575	4.5604777	4.036581	4.7152143	2.1641376	2.7937562	1.0504768	2.0773504	1.1498299	2.9831634	1	0	1	0	1.2892981	1.0745387	0.96094167	0.77186263	5	5	-7.3393712	2.1701744	5.6087723	3.8158994	-34.827438	-18.695351	-34.088264	-14.114732	7.55E-05	-9.68E-08	0	0	1.39E+09	6.13E+11	-4.1429849	-1.8096623	1.39E+09	6.13E+11	-20.837627	-14.03807	1.744642	4.2734489	13.40046	10.281421	19.395401	8.1955576	0.73917544	4.5806184	-0.75970745	-0.81692779	-0.49458456	-0.45078516	0.14522955	0.11772886	1.9724836	2.0157318	-0.93471968	-1.3703424	-0.49180147	-0.31586617	0.038335163	0.16726157	1.8352696	2.1292465	-0.50201374	-0.43142635	-0.25396827	-0.22720179	0.23831475	0.24721609	2.1572213	2.3062906	0.24445905	0.033031844	5.4944606	2.7533557	10.278439	8.1365528	2.571224	1.5079808	-1.4709896	0.55775636	-1.2413918	0.54074097	0.45312041	-1.0849361	0	0	1.9093009	4.4700727	2.8045599	3.7937014	-1.9946911	-0.17911328	3.7752619	7.6611552	14	14	1.0366744	1.6000682	7.5503111	0.11766513	9	8.1000004	3.9200001	3.4082839	4.5	1.9911112	7.1872501	5.2554688	3.03104	2.0894046	3.3716249	1.1643749	2.4205379	1.09808	5	3	3	3	0	0	-1.1849999	0.53899997	0.73839998	-1.27505	1.3778665	3.0096235	-50938.016	-42560.477	-194137.05	-185013.75	-230.22131	-61.48032	-11.47347	-9.22682	11.47347	9.22682	0.51165998	-0.25106999	2.6438894	3.7460229	0	0.45371258	0.34968573	0.84437102	0.70147949	0	6	0	1	3	1	0	0	1.5691146	1.1908956	-1.5691146	-1.1908956	0.1841308	0.21159612	0.2429779	0.3071546	8.5307722	0	12.9667	27.728603	4.9049287	0	0	17.238026	30.972517	10.324173	29.416998	12.949531	0	0	0	24.509808	0	24.509808	0	0	0	0	0	27.133842	13.566921	23.30262	14.418659	0.19239752	0.64708531	0.36753666	0.53017259	0.36753666	0.19267774	0.80760247	0.35291472	0.63246334	0.46982741	0.4400658	0.16023697	26.402401	93.986244	50.436462	77.005196	50.436462	27.98558	110.82598	51.259285	86.791916	68.240334	60.389515	23.273705	0.40000001	0.40000001	0.66666669	0.66666669	1.5492615	3.7320609	-46954.199	-38898.391	-189909.34	-181160.22	-229.24678	-60.322788	-11.45342	-9.3098297	11.45342	9.3098297	0.50256002	-0.30709001	560.20123	631.0509	221.202	215.16501	411.66272	431.62714	487.53772	615.30969	241.19333	245.57936	86.162277	367.08542	232.8456	18.386112	137.22838	145.24553	137.22838	145.24553	3	3	0	0	2.0439897	2.1451285	0	1	0	0.80000001	-1.0934	0.49110001	25.385227	58.282413	15.490929	5.2587838	54.193081	0	50.770454	0	0	27.047791	0	0	0	0	0	70.572739	18.868406	0	0	5.2434282	2.58954	3.6624701	47.724434	23.862217	25.385227	25.385227	50.770454	0	6.4686494	8.4290028	0	32.897186	18.868406	70.572739	15.490929	5.2587838	0	0	1.60786	2.0326231	1.259228	1.4519049	0.79497099	0.36942244	94.830002	63.32	0.71696228	0.72192812	4	4.321928	2.2607846	2.1508632	5.9966536	6.3392239	137.22838	145.24553	139.53708	177.67151	104	127.625	139.07541	151.4581	0	13.566921	0	17.742489	24.267014	73.901039	29.416998	12.949531	67.834602	44.876331	1.0430367	4.5806756	0.021743516	0.12456848	3.2906959	3.0559583	2.9932897	2.4315512	2.3966596	1.4358132	1.5454051	0.78242755	0.83472466	0.39143828	0.3535319	0.14135075	0.087564424	0.045144577	0.027780995	0.010051499	143.5	376.75	77.625	211.125	53.5	154	36.75	135.75	25.125	117.625	16.25	95.25	8.375	53.125	2.375	23.5	0.86602539	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.5	1.118034	0.70710677	0.70710677	0.5	-1.9718407	-2.2211437	-1.7751547	-2.2143619	-1.7277142	-2.207124	-7.1821656	-6.5745268	-7.0984507	-6.5252652	-7.0223408	-6.4645014	1.1777283	1.1542665	326.625	170.375	437.375	202	328.5	137.5	157	64.75	69.125	27.875	25.5	9.75	6.75	3.375	1.875	0.875	1.3387851	0.22808442	0.70068026	0.080110498	1.143117	1.462903	1.0764155	1.3723232	1.0433309	1.568203	1.2477521	1.8491687	1.5378264	2.0280559	2.1036892	1.9423763	2.7932026	1.0128306	1.7735959	0.58150959	0.33276126	0.67278636	0.37042975	1.6649978	0.39267737	2.3938844	0.26916856	2.7805481	0.19140676	3.0448198	0.8138063	3.8510437	2.5497499	5.2324581	3.5384538	5.078651	1.1669935	1.2449766	251.60809	269.58337	293.625	335.625	794.625	728.75	603.375	437.5	373.625	221.375	169.25	91	71.625	35.125	25.75	10.875	6.75	3.375	1.875	0.875	468	558.375	166	235.5	45.125	83.875	12.25	26.25	2.5	7.25	0.25	1.125	0	0	134.08699	137.138	96	114	8	12	36	46
Malic acid	4-hydroxybenzamide	Yes	OP	O=C(O)C(O)CC(=O)O	O=C(N)c1ccc(O)cc1	1.5393573	2.4667902	-50700.617	-42442.207	-193291.72	-181896.86	-238.26286	-60.39048	-11.52555	-9.4400101	11.52555	9.4400101	0.55717999	-0.2448	15.050758	19.691551	285.18698	304.56046	285.18698	304.56046	0	1	0	1	2	0	3	0	5	2	0	6	15	17	5	2	10	4	9	10	2	6	23.483944	28.183899	1.5655962	1.6578765	4	7	0	0	0	6	7	0	0	1	5	2	0	0	0	3.41747	2.3101141	-2.3750038	-2.201519	-0.57109618	-0.66262192	0.55431527	0.69965345	2.5229843	2.1946325	-2.5496554	-2.4577262	-0.58060384	-0.59936774	0.45514345	0.76334256	2.3725088	2.3288004	-2.1868501	-1.8815364	-0.38293737	-0.48963791	0.67162937	0.8535735	2.7025621	2.5106704	8.4752417	7.950449	3	1	0.375	0.1	0	6	14	17	2	1	8	10	4	2	3	1	0.375	0.1	12	10	0	0	7.4391575	7.5604777	4.4425945	5.2422132	2.284457	3.809401	2.4391575	4.5604777	4.036581	4.6983771	2.1641376	2.7877734	1.0504768	2.0713673	1.1498299	2.9663265	1	0	1	0	1.2892981	1.0651495	0.96094167	0.77186263	5	6	-7.3393712	1.1548611	5.6087723	3.8026736	-34.827438	-19.90638	-34.088264	-14.8869	7.55E-05	-9.10E-15	0	0	1.39E+09	4.59E+09	-4.1429849	-1.9877877	1.39E+09	4.59E+09	-20.837627	-16.98628	1.744642	4.3589072	13.40046	6.0690908	19.395401	7.8801799	0.73917544	5.0194798	-0.75970745	-0.81690359	-0.49458456	-0.46728563	0.14522955	0.1303679	1.9724836	2.0074322	-0.93471968	-1.3703295	-0.49180147	-0.33330122	0.038335163	0.16353467	1.8352696	2.1231315	-0.50201374	-0.4320704	-0.25396827	-0.23780872	0.23831475	0.26457673	2.1572213	2.3000646	0.24445905	0	5.4944606	2.8099585	10.278439	8.1847572	2.571224	1.7553785	-1.4709896	0.51300567	-1.2413918	0.50539142	0.45312041	-1.0513862	0	0	1.9093009	4.4669895	2.8045599	3.7932873	-1.9946911	-0.074717127	3.7752619	8.0928545	14	14	1.0366744	1.3043088	7.5503111	0.046295639	9	8.1000004	3.9200001	3.4082839	4.5	2.2857144	7.1872501	5.2554688	3.03104	2.0894046	3.3716249	1.336655	2.4205379	1.09808	5	3	3	3	0	0	-1.1849999	0.54100001	0.73839998	-1.27505	1.3778665	2.6091383	-50938.016	-42557.301	-194137.05	-181207.13	-230.22131	-58.82032	-11.47347	-9.2710896	11.47347	9.2710896	0.51165998	-0.41249999	2.6438894	3.7422845	0	0.45371258	0.17250219	0.84437102	0.82749778	0	6	0	1	3	1	0	0	1.5691146	1.1499745	-1.5691146	-1.1499745	0.1841308	0.21696487	0.2429779	0.31814507	8.5307722	2.2085397	12.9667	25.520063	4.9049287	0	0	17.238026	30.972517	23.273705	29.416998	0	0	0	0	49.019615	0	0	0	0	0	0	0	27.133842	13.566921	23.30262	14.418659	0.19239752	0.64708531	0.36753666	0.53017259	0.36753666	0.19267774	0.80760247	0.35291472	0.63246334	0.46982741	0.4400658	0.16023697	26.402401	93.986244	50.436462	77.005196	50.436462	27.98558	110.82598	51.259285	86.791916	68.240334	60.389515	23.273705	0.40000001	0.5	0.66666669	1	1.5492615	2.6525288	-46954.199	-38897.949	-189909.34	-176888.45	-229.24678	-59.891529	-11.45342	-9.4503202	11.45342	9.4503202	0.50256002	-0.33405	560.20123	771.78412	221.202	133.13446	411.66272	638.64972	487.53772	771.78412	241.19333	232.62904	86.162277	539.15509	232.8456	0	137.22838	145.24553	137.22838	145.24553	3	3	0	0	2.0439897	2.3722968	0	1	0	0.80000001	-1.0934	0.49110001	25.385227	58.282413	15.490929	5.2587838	54.193081	0	50.770454	0	0	27.047791	0	0	0	0	0	70.572739	18.868406	0	0	5.2434282	2.58954	3.6624701	47.724434	23.862217	25.385227	25.385227	50.770454	0	6.4686494	8.4290028	0	32.897186	18.868406	70.572739	15.490929	5.2587838	0	0	1.60786	2.2811782	1.259228	1.3244445	0.79497099	0	94.830002	63.32	0.71696228	0.72192812	4	4.321928	2.2607846	2.3442218	5.9966536	6.3056221	137.22838	145.24553	139.53708	177.67151	104	128.75	139.07541	151.72018	0	13.566921	0	17.742489	24.267014	73.901039	29.416998	12.949531	67.834602	44.876331	1.0430367	3.1693769	0.021743516	0.14660178	3.2906959	3.1302712	2.9932897	2.7731299	2.3966596	1.6676271	1.5454051	0.70472854	0.83472466	0.31393161	0.3535319	0.10489894	0.087564424	0.042204056	0.027780995	0.005407197	143.5	385.875	77.625	224.75	53.5	160.625	36.75	130.75	25.125	107.25	16.25	88.375	8.375	63.875	2.375	36.25	0.86602539	2.0615528	0.5	2.236068	0.70710677	0.5	0.5	0.5	1.118034	0.5	0.70710677	0.70710677	-1.9718407	-2.0701549	-1.7751547	-2.0639992	-1.7277142	-2.0584099	-7.1821656	-6.2391572	-7.0984507	-6.1932583	-7.0223408	-6.0607018	1.1777283	1.1636132	326.625	182.5	437.375	226.5	328.5	145.75	157	52	69.125	23.625	25.5	8.5	6.75	3.375	1.875	0.625	1.3387851	0.18832685	0.70068026	0.070745699	1.143117	0.4272157	1.0764155	0.44155416	1.0433309	0.49758145	1.2477521	0.53041881	1.5378264	0.52117985	2.1036892	0.46271065	2.7932026	0.278988	1.7735959	0.59329468	0.33276126	0.40512177	0.37042975	0.67505395	0.39267737	1.2627724	0.26916856	1.8525373	0.19140676	2.6920204	0.8138063	4.7330136	2.5497499	5.6137309	3.5384538	5.6866541	1.1669935	1.2339022	251.60809	271.29379	293.625	334.75	794.625	765.875	603.375	486.625	373.625	226.375	169.25	75	71.625	30.25	25.75	9.25	6.75	3.375	1.875	0.625	468	583.375	166	260.125	45.125	80.625	12.25	23	2.5	6.625	0.25	0.75	0	0	134.08699	137.138	96	120	8	11	36	46
Malic acid	3-fluorobenzamide	Yes	OP	O=C(O)C(O)CC(=O)O	Fc1cc(C(=O)N)ccc1	1.5393573	4.4164662	-50700.617	-45919.102	-193291.72	-185219.08	-238.26286	-60.394169	-11.52555	-9.8544302	11.52555	9.8544302	0.55717999	-0.41973001	15.050758	18.779758	285.18698	302.57086	285.18698	302.57086	0	1	0	1	2	0	3	0	5	1	0	6	15	16	5	1	10	2	9	10	2	7	23.483944	28.838741	1.5655962	1.8024213	4	7	0	0	1	6	6	0	0	1	5	1	0	0	0	3.41747	2.3725212	-2.3750038	-2.1795719	-0.57109618	-0.68838459	0.55431527	0.68023324	2.5229843	2.1964631	-2.5496554	-2.4584787	-0.58060384	-0.51509184	0.45514345	0.77546245	2.3725088	2.2551029	-2.1868501	-1.8710064	-0.38293737	-0.49955964	0.67162937	0.85429859	2.7025621	2.4999037	8.4752417	8.0602417	3	1	0.375	0.1	0	6	14	16	2	1	8	10	4	2	3	1	0.375	0.1	12	9	0	0	7.4391575	7.5604777	4.4425945	5.1729641	2.284457	3.809401	2.4391575	4.5604777	4.036581	4.6983771	2.1641376	2.7531488	1.0504768	2.0713673	1.1498299	2.9663265	1	0	1	0	1.2892981	1.1108104	0.96094167	0.80752075	5	5	-7.3393712	1.4656918	5.6087723	3.8225718	-34.827438	-17.946651	-34.088264	-13.723841	7.55E-05	0.000605328	0	0	1.39E+09	1.47E+10	-4.1429849	-1.1501082	1.39E+09	1.47E+10	-20.837627	-11.24796	1.744642	3.8103621	13.40046	4.6808038	19.395401	7.5559936	0.73917544	4.2228112	-0.75970745	-0.81678796	-0.49458456	-0.44621044	0.14522955	0.073166974	1.9724836	1.9877093	-0.93471968	-1.3703325	-0.49180147	-0.25552505	0.038335163	0.21281806	1.8352696	2.0563865	-0.50201374	-0.42886415	-0.25396827	-0.21586189	0.23831475	0.19327648	2.1572213	2.2691174	0.24445905	0.013010414	5.4944606	2.3481956	10.278439	6.7825165	2.571224	2.1605244	-1.4709896	1.0793904	-1.2413918	1.0793904	0.45312041	-1.4772167	0	0	1.9093009	4.4066896	2.8045599	3.6452587	-1.9946911	0	3.7752619	14	14	14	1.0366744	1	7.5503111	0	9	8.1000004	3.9200001	3.4082839	4.5	2.2857144	7.1872501	5.1411953	3.03104	2.0375628	3.3716249	1.3000227	2.4205379	1.0475509	5	2	3	2	0	0	-1.1849999	1.039	0.73839998	-1.93198	1.3778665	3.6127582	-50938.016	-45854.246	-194137.05	-184585.7	-230.22131	-60.72636	-11.47347	-9.78195	11.47347	9.78195	0.51165998	-0.53845	2.6438894	3.6606224	0	0.45371258	0.25841072	0.84437102	0.75827903	0	6	0	1	3	1	0	0	1.5691146	0.98730266	-1.5691146	-0.98730266	0.1841308	0.25279963	0.2429779	0.37056294	8.5307722	2.2085397	12.9667	17.061544	4.9049287	9.0208454	0	17.238026	30.972517	12.949531	29.416998	0	0	0	0	36.764713	0	12.254904	0	0	0	0	11.908636	27.133842	13.566921	23.30262	6.6511192	0.19239752	0.67716181	0.36753666	0.58117402	0.36753666	0.23009294	0.80760247	0.32283816	0.63246334	0.41882598	0.4400658	0.092745222	26.402401	94.548569	50.436462	81.146294	50.436462	32.126675	110.82598	45.076206	86.791916	58.478485	60.389515	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	1.5492615	4.1265817	-46954.199	-41918.426	-189909.34	-178435.5	-229.24678	-57.612	-11.45342	-9.90271	11.45342	9.90271	0.50256002	-0.47849	560.20123	742.46002	221.202	190.27182	411.66272	558.33264	487.53772	736.31555	241.19333	334.21799	86.162277	397.04257	232.8456	11.199457	137.22838	139.62477	137.22838	139.62477	3	3	0	0	2.0439897	2.3100836	0	1	0	0.1	-1.0934	0.92460001	25.385227	32.897186	15.490929	5.2587838	54.193081	9.1210184	50.770454	0	0	27.047791	0	0	0	0	0	70.572739	18.868406	0	0	14.960114	2.58954	3.4917901	47.724434	23.862217	25.385227	14.960114	50.770454	9.1210184	6.4686494	3.185575	0	32.897186	18.868406	70.572739	15.490929	5.2587838	0	0	1.60786	2.0998321	1.259228	1.3622534	0.79497099	0.23951356	94.830002	43.09	0.71696228	0.72192812	4	4.321928	2.2607846	2.2245147	5.9966536	6.3255587	137.22838	139.62477	139.53708	172.29155	104	125.25	139.07541	149.68489	0	13.566921	0	17.742489	24.267014	86.372002	29.416998	12.949531	67.834602	31.30941	1.0430367	4.9249148	0.021743516	0.14684255	3.2906959	3.0816863	2.9932897	2.5808988	2.3966596	1.7375124	1.5454051	0.71154869	0.83472466	0.27687454	0.3535319	0.11850154	0.087564424	0.04018487	0.027780995	0.00894129	143.5	349.125	77.625	195.875	53.5	139.125	36.75	116.375	25.125	95.625	16.25	76.125	8.375	45.625	2.375	25.625	0.86602539	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.5	1.118034	0.70710677	0.70710677	0.5	-1.9718407	-2.1330264	-1.7751547	-2.1328228	-1.7277142	-2.1126509	-7.1821656	-6.7033072	-7.0984507	-6.5436726	-7.0223408	-6.3851299	1.1777283	1.1535875	326.625	182.5	437.375	240.875	328.5	171.875	157	54	69.125	19.375	25.5	8.5	6.75	3.125	1.875	0.75	1.3387851	0.1868823	0.70068026	0.081632651	1.143117	1.1817287	1.0764155	1.1879597	1.0433309	1.3527604	1.2477521	1.6029252	1.5378264	1.7755625	2.1036892	1.6766498	2.7932026	1.1896778	1.7735959	1.0805539	0.33276126	0.77492368	0.37042975	1.2737231	0.39267737	1.7210966	0.26916856	2.9694695	0.19140676	4.2259054	0.8138063	4.9202313	2.5497499	5.6075969	3.5384538	5.4369473	1.1669935	1.2415198	251.60809	267.61554	293.625	332.25	794.625	726.875	603.375	466	373.625	238.875	169.25	75.375	71.625	26	25.75	9.5	6.75	3.125	1.875	0.75	468	544.375	166	225.125	45.125	67	12.25	21.375	2.5	6.625	0.25	1	0	0	134.08699	139.129	96	117	8	11	36	46
Malic acid	4-fluorobenzamide	Yes	OP	O=C(O)C(O)CC(=O)O	Fc1ccc(C(=O)N)cc1	1.5393573	3.203939	-50700.617	-45919.805	-193291.72	-184524.64	-238.26286	-61.094421	-11.52555	-9.86199	11.52555	9.86199	0.55717999	-0.46634001	15.050758	18.779758	285.18698	303.58441	285.18698	303.58441	0	1	0	1	2	0	3	0	5	1	0	6	15	16	5	1	10	2	9	10	2	7	23.483944	28.838741	1.5655962	1.8024213	4	7	0	0	1	6	6	0	0	1	5	1	0	0	0	3.41747	2.3101141	-2.3750038	-2.1809549	-0.57109618	-0.64028955	0.55431527	0.70537823	2.5229843	2.1939373	-2.5496554	-2.4582746	-0.58060384	-0.53807992	0.45514345	0.80591482	2.3725088	2.2552028	-2.1868501	-1.870954	-0.38293737	-0.49986199	0.67162937	0.85431087	2.7025621	2.4999866	8.4752417	8.0602417	3	1	0.375	0.1	0	6	14	16	2	1	8	10	4	2	3	1	0.375	0.1	12	9	0	0	7.4391575	7.5604777	4.4425945	5.1729641	2.284457	3.809401	2.4391575	4.5604777	4.036581	4.6983771	2.1641376	2.7531488	1.0504768	2.0713673	1.1498299	2.9663265	1	0	1	0	1.2892981	1.118625	0.96094167	0.80752075	5	6	-7.3393712	7.1345716	5.6087723	3.7964928	-34.827438	-12.210882	-34.088264	-7.9921207	7.55E-05	0.000320187	0	0	1.39E+09	1.98E+09	-4.1429849	-1.1568439	1.39E+09	1.98E+09	-20.837627	-11.132439	1.744642	3.8902905	13.40046	4.6158848	19.395401	7.439589	0.73917544	4.2187614	-0.75970745	-0.81678236	-0.49458456	-0.42274049	0.14522955	0.083852582	1.9724836	1.9866716	-0.93471968	-1.370327	-0.49180147	-0.26386139	0.038335163	0.19742072	1.8352696	2.0564928	-0.50201374	-0.42888248	-0.25396827	-0.21605732	0.23831475	0.19305076	2.1572213	2.2691667	0.24445905	0.012737607	5.4944606	2.3620028	10.278439	6.818965	2.571224	2.2499313	-1.4709896	1.068455	-1.2413918	1.068455	0.45312041	-1.4678738	0	0	1.9093009	4.4143071	2.8045599	3.6462815	-1.9946911	0	3.7752619	14	14	14	1.0366744	1	7.5503111	0	9	8.1000004	3.9200001	3.4082839	4.5	2.2857144	7.1872501	5.1411953	3.03104	2.0375628	3.3716249	1.3000227	2.4205379	1.0475509	5	2	3	2	0	0	-1.1849999	1.002	0.73839998	-1.93198	1.3778665	2.9925811	-50938.016	-45854.699	-194137.05	-183894.05	-230.22131	-61.112549	-11.47347	-9.8385401	11.47347	9.8385401	0.51165998	-0.58873999	2.6438894	3.6606224	0	0.45371258	0.16856758	0.84437102	0.84480917	0	6	0	1	3	1	0	0	1.5691146	0.98409289	-1.5691146	-0.98409289	0.1841308	0.25353727	0.2429779	0.37177253	8.5307722	2.2085397	12.9667	17.061544	4.9049287	9.0208454	0	17.238026	30.972517	12.949531	29.416998	0	0	0	0	49.019615	0	0	0	0	0	0	11.908636	27.133842	13.566921	23.30262	6.6511192	0.19239752	0.67716181	0.36753666	0.58117402	0.36753666	0.23009294	0.80760247	0.32283816	0.63246334	0.41882598	0.4400658	0.092745222	26.402401	94.548569	50.436462	81.146294	50.436462	32.126675	110.82598	45.076206	86.791916	58.478485	60.389515	12.949531	0.40000001	0.5	0.66666669	1	1.5492615	3.1406932	-46954.199	-41918.805	-189909.34	-177800.31	-229.24678	-57.989578	-11.45342	-9.8834496	11.45342	9.8834496	0.50256002	-0.49904999	560.20123	792.63965	221.202	132.72563	411.66272	665.1803	487.53772	787.37335	241.19333	650.1153	86.162277	111.38602	232.8456	31.1383	137.22838	139.62477	137.22838	139.62477	3	3	0	0	2.0439897	2.3868716	0	1	0	0.80000001	-1.0934	0.92460001	25.385227	32.897186	15.490929	5.2587838	54.193081	9.1210184	50.770454	0	0	27.047791	0	0	0	0	0	70.572739	18.868406	0	0	14.960114	2.58954	3.4917901	47.724434	23.862217	25.385227	14.960114	50.770454	9.1210184	6.4686494	3.185575	0	32.897186	18.868406	70.572739	15.490929	5.2587838	0	0	1.60786	2.1110718	1.259228	1.3484192	0.79497099	0.23825771	94.830002	43.09	0.71696228	0.72192812	4	4.321928	2.2607846	2.3442218	5.9966536	6.3056221	137.22838	139.62477	139.53708	172.29155	104	124.375	139.07541	149.40187	0	13.566921	0	17.742489	24.267014	86.372002	29.416998	12.949531	67.834602	31.30941	1.0430367	4.568294	0.021743516	0.16484201	3.2906959	3.0992005	2.9932897	2.7293446	2.3966596	1.7850584	1.5454051	0.6602568	0.83472466	0.25925651	0.3535319	0.11003666	0.087564424	0.044519778	0.027780995	0.010078293	143.5	348.875	77.625	197.5	53.5	142.25	36.75	114	25.125	95.875	16.25	76.75	8.375	51.75	2.375	27.625	0.86602539	2.6925824	0.5	2.9154758	0.70710677	0.5	0.5	0.5	1.118034	0.70710677	0.70710677	0.5	-1.9718407	-1.9891332	-1.7751547	-1.9867303	-1.7277142	-1.985678	-7.1821656	-6.658145	-7.0984507	-6.6081691	-7.0223408	-6.4288044	1.1777283	1.1579359	326.625	189	437.375	262	328.5	166.5	157	46.875	69.125	17	25.5	7.875	6.75	3.375	1.875	0.75	1.3387851	0.17135325	0.70068026	0.077850878	1.143117	0.29789823	1.0764155	0.31162587	1.0433309	0.27473885	1.2477521	0.30035618	1.5378264	0.31552923	2.1036892	0.36928648	2.7932026	0.85033143	1.7735959	0.94210261	0.33276126	0.73290032	0.37042975	0.84890312	0.39267737	1.2187068	0.26916856	3.1337507	0.19140676	4.5908208	0.8138063	5.2666216	2.5497499	5.7461066	3.5384538	5.5868449	1.1669935	1.2334358	251.60809	267.13998	293.625	329.5	794.625	735	603.375	483.875	373.625	234	169.25	68.125	71.625	24.375	25.75	8.875	6.75	3.375	1.875	0.75	468	546	166	221.875	45.125	67.5	12.25	21.25	2.5	7.375	0.25	1	0	0	134.08699	139.129	96	120	8	11	36	46
Malic acid	2-aminobenzamide	Yes	OP	O=C(O)C(O)CC(=O)O	O=C(N)c1c(N)cccc1	1.5393573	2.2189722	-50700.617	-40148.902	-193291.72	-183499.97	-238.26286	-20.53467	-11.52555	-8.63622	11.52555	8.63622	0.55717999	0.053100001	15.050758	20.656343	285.18698	308.10962	285.18698	308.10962	0	1	0	1	2	0	3	0	5	1	0	6	15	18	5	2	10	3	9	10	2	6	23.483944	29.407166	1.5655962	1.6337314	4	7	0	0	0	6	8	0	0	2	5	1	0	0	0	3.41747	2.4522195	-2.3750038	-2.2480648	-0.57109618	-0.58885878	0.55431527	0.64241576	2.5229843	2.2159851	-2.5496554	-2.4759295	-0.58060384	-0.50403792	0.45514345	0.71410692	2.3725088	2.3075993	-2.1868501	-1.9053283	-0.38293737	-0.43794417	0.67162937	0.78835034	2.7025621	2.5501466	8.4752417	8.3836555	3	1	0.375	0.1	0	6	14	18	2	1	8	10	4	2	3	1	0.375	0.1	12	11	0	0	7.4391575	7.5604777	4.4425945	5.3723497	2.284457	3.809401	2.4391575	4.5604777	4.036581	4.7152143	2.1641376	2.8588247	1.0504768	2.0773504	1.1498299	2.9831634	1	0	1	0	1.2892981	1.0295198	0.96094167	0.7406894	5	5	-7.3393712	6.3706112	5.6087723	3.4829121	-34.827438	-16.029202	-34.088264	-11.524814	7.55E-05	-1.05E-05	0	0	1.39E+09	1.60E+10	-4.1429849	-1.43739	1.39E+09	1.60E+10	-20.837627	-15.792413	1.744642	4.9415522	13.40046	8.9780388	19.395401	9.4709711	0.73917544	4.5043888	-0.75970745	-0.81865031	-0.49458456	-0.39763567	0.14522955	0.088898718	1.9724836	2.0497088	-0.93471968	-1.3712355	-0.49180147	-0.27037066	0.038335163	0.16414806	1.8352696	2.1414514	-0.50201374	-0.42923671	-0.25396827	-0.20552336	0.23831475	0.20823753	2.1572213	2.3566337	0.24445905	0.032059215	5.4944606	2.8666456	10.278439	8.6487761	2.571224	1.0265099	-1.4709896	0.30501065	-1.2413918	0.30501065	0.45312041	-1.0237041	0	0	1.9093009	4.5330167	2.8045599	3.9539866	-1.9946911	0	3.7752619	14	14	14	1.0366744	1	7.5503111	0	9	8.1000004	3.9200001	3.4082839	4.5	1.9911112	7.1872501	4.929759	3.03104	1.9419332	3.3716249	1.0737507	2.4205379	0.95732629	5	3	3	4	0	0	-1.1849999	0.175	0.73839998	-1.35788	1.3778665	2.6798637	-50938.016	-40233.883	-194137.05	-182483.59	-230.22131	-14.18499	-11.47347	-9.05373	11.47347	9.05373	0.51165998	-0.13756	2.6438894	3.8726499	1	0.45371258	0.35404745	0.84437102	0.69511789	0	6	0	1	3	1	0	0	1.5691146	1.147725	-1.5691146	-1.147725	0.1841308	0.21869878	0.2429779	0.31873158	8.5307722	6.6995511	12.9667	19.270084	4.9049287	17.238026	0	17.238026	30.972517	0	29.416998	12.949531	0	0	0	24.509808	0	24.509808	0	0	0	0	0	27.133842	13.566921	23.30262	13.302238	0.19239752	0.73326886	0.36753666	0.50835174	0.36753666	0.17998688	0.80760247	0.26673114	0.63246334	0.49164829	0.4400658	0.086744271	26.402401	109.4653	50.436462	75.888779	50.436462	26.86916	110.82598	39.818691	86.791916	73.395218	60.389515	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	1.5492615	2.4189439	-46954.199	-36224.391	-189909.34	-177306	-229.24678	-17.047489	-11.45342	-8.7795601	11.45342	8.7795601	0.50256002	-0.05291	560.20123	637.98816	221.202	220.45862	411.66272	432.83667	487.53772	622.68097	241.19333	254.52158	86.162277	365.53561	232.8456	17.930964	137.22838	149.284	137.22838	149.284	3	3	0	0	2.0439897	2.1646671	0	1	0	0.80000001	-1.0934	0.36770001	25.385227	65.794373	15.490929	5.2587838	54.193081	0	50.770454	0	0	27.047791	0	0	0	0	0	70.572739	18.868406	0	0	2.7567475	2.58954	3.9372301	47.724434	23.862217	25.385227	0	50.770454	0	6.4686494	3.185575	0	35.653934	18.868406	103.46992	15.490929	5.2587838	0	0	1.60786	1.984935	1.259228	1.6106752	0.79497099	0.35540438	94.830002	69.110001	0.71696228	0.72192812	4	4.321928	2.2607846	2.1508632	5.9966536	6.3392239	137.22838	149.284	139.53708	183.82065	104	132.25	139.07541	157.31451	0	13.566921	0	35.484978	24.267014	72.142067	29.416998	12.949531	67.834602	49.051899	1.0430367	4.9430699	0.021743516	0.12181619	3.2906959	3.0457585	2.9932897	2.4584846	2.3966596	1.4624206	1.5454051	0.74552757	0.83472466	0.40909031	0.3535319	0.16227962	0.087564424	0.046907317	0.027780995	0.009688074	143.5	391.75	77.625	223.125	53.5	161.125	36.75	141.75	25.125	121.875	16.25	99.5	8.375	58.5	2.375	26.625	0.86602539	1.5	0.5	1.8708287	0.70710677	0.5	0.5	0.5	1.118034	0.5	0.70710677	0.70710677	-1.9718407	-2.289876	-1.7751547	-2.2656791	-1.7277142	-2.2632754	-7.1821656	-6.5443988	-7.0984507	-6.4676003	-7.0223408	-6.3844833	1.1777283	1.1543583	326.625	107.75	437.375	119.75	328.5	86.75	157	46.625	69.125	26.375	25.5	11.375	6.75	3.375	1.875	0.75	1.3387851	0.2412723	0.70068026	0.093474425	1.143117	1.3850446	1.0764155	1.2607645	1.0433309	1.4270899	1.2477521	1.713975	1.5378264	1.9282697	2.1036892	1.8566084	2.7932026	0.81833237	1.7735959	0.40691942	0.33276126	0.70068598	0.37042975	1.6926985	0.39267737	2.4731805	0.26916856	3.0386999	0.19140676	3.532249	0.8138063	4.1434016	2.5497499	5.2007809	3.5384538	5.1734214	1.1669935	1.2566659	251.60809	274.73492	293.625	345.25	794.625	744.5	603.375	452.375	373.625	225.125	169.25	88.25	71.625	38.875	25.75	13.25	6.75	3.375	1.875	0.75	468	636.75	166	332.625	45.125	138.375	12.25	41.625	2.5	12.5	0.25	1.875	0	0	134.08699	136.15399	96	114	8	12	36	46
Malic acid	3-aminobenzamide	No	OP	O=C(O)C(O)CC(=O)O	O=C(N)c1cc(N)ccc1	1.5393573	2.9128702	-50700.617	-40146.035	-193291.72	-180242.09	-238.26286	-17.667191	-11.52555	-8.7824402	11.52555	8.7824402	0.55717999	-0.016759999	15.050758	20.656343	285.18698	309.42484	285.18698	309.42484	0	1	0	1	2	0	3	0	5	1	0	6	15	18	5	2	10	3	9	10	2	6	23.483944	29.407166	1.5655962	1.6337314	4	7	0	0	0	6	8	0	0	2	5	1	0	0	0	3.41747	2.3725212	-2.3750038	-2.2426498	-0.57109618	-0.62760341	0.55431527	0.67294776	2.5229843	2.2047243	-2.5496554	-2.4631865	-0.58060384	-0.55508518	0.45514345	0.72158754	2.3725088	2.3067453	-2.1868501	-1.9001088	-0.38293737	-0.46194521	0.67162937	0.82784945	2.7025621	2.5379484	8.4752417	8.3836555	3	1	0.375	0.1	0	6	14	18	2	1	8	10	4	2	3	1	0.375	0.1	12	11	0	0	7.4391575	7.5604777	4.4425945	5.3723497	2.284457	3.809401	2.4391575	4.5604777	4.036581	4.6983771	2.1641376	2.8528416	1.0504768	2.0713673	1.1498299	2.9663265	1	0	1	0	1.2892981	1.0246773	0.96094167	0.7406894	5	5	-7.3393712	-8.358572	5.6087723	3.4305058	-34.827438	-28.715572	-34.088264	-23.698578	7.55E-05	1.13E-14	0	0	1.39E+09	3.17E+09	-4.1429849	-3.3980589	1.39E+09	3.17E+09	-20.837627	-16.74366	1.744642	4.786902	13.40046	7.1527019	19.395401	7.1225986	0.73917544	5.0169935	-0.75970745	-0.81848097	-0.49458456	-0.41643015	0.14522955	0.10439644	1.9724836	2.0406981	-0.93471968	-1.3703313	-0.49180147	-0.29977974	0.038335163	0.17295158	1.8352696	2.1367977	-0.50201374	-0.42874932	-0.25396827	-0.21806337	0.23831475	0.22748029	2.1572213	2.3474839	0.24445905	0	5.4944606	2.9605122	10.278439	8.4000216	2.571224	1.1327678	-1.4709896	0.3272489	-1.2413918	0.3272489	0.45312041	-1.0333688	0	0	1.9093009	4.5120902	2.8045599	3.9511769	-1.9946911	0	3.7752619	14	14	14	1.0366744	1	7.5503111	0	9	8.1000004	3.9200001	3.4082839	4.5	2.2857144	7.1872501	4.929759	3.03104	1.9419332	3.3716249	1.232622	2.4205379	0.95732629	5	3	3	4	0	0	-1.1849999	0.214	0.73839998	-1.35788	1.3778665	2.9622891	-50938.016	-40231.828	-194137.05	-179540.73	-230.22131	-12.05693	-11.47347	-9.0565796	11.47347	9.0565796	0.51165998	-0.2687	2.6438894	3.8689115	1	0.45371258	0.2592518	0.84437102	0.74074817	0	6	0	1	3	1	0	0	1.5691146	1.1207165	-1.5691146	-1.1207165	0.1841308	0.22267117	0.2429779	0.32645026	8.5307722	8.9080906	12.9667	17.061544	4.9049287	17.238026	0	17.238026	30.972517	12.949531	29.416998	0	0	0	0	36.764713	0	12.254904	0	0	0	0	0	27.133842	13.566921	23.30262	13.302238	0.19239752	0.73326886	0.36753666	0.50835174	0.36753666	0.17998688	0.80760247	0.26673114	0.63246334	0.49164829	0.4400658	0.086744271	26.402401	109.4653	50.436462	75.888779	50.436462	26.86916	110.82598	39.818691	86.791916	73.395218	60.389515	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	1.5492615	3.3761637	-46954.199	-36223.77	-189909.34	-174455.06	-229.24678	-16.428181	-11.45342	-8.8336496	11.45342	8.8336496	0.50256002	-0.29469001	560.20123	726.82916	221.202	188.43179	411.66272	538.3974	487.53772	726.82916	241.19333	201.24573	86.162277	525.58344	232.8456	0	137.22838	149.284	137.22838	149.284	3	3	0	0	2.0439897	2.3104734	0	1	0	0.1	-1.0934	0.36770001	25.385227	65.794373	15.490929	5.2587838	54.193081	0	50.770454	0	0	27.047791	0	0	0	0	0	70.572739	18.868406	0	0	2.7567475	2.58954	3.9372301	47.724434	23.862217	25.385227	0	50.770454	0	6.4686494	3.185575	0	35.653934	18.868406	103.46992	15.490929	5.2587838	0	0	1.60786	2.2819862	1.259228	1.4450009	0.79497099	0	94.830002	69.110001	0.71696228	0.72192812	4	4.321928	2.2607846	2.2245147	5.9966536	6.3255587	137.22838	149.284	139.53708	183.82065	104	132.875	139.07541	157.33577	0	13.566921	0	35.484978	24.267014	72.142067	29.416998	12.949531	67.834602	49.051899	1.0430367	3.8083701	0.021743516	0.12455545	3.2906959	3.1180155	2.9932897	2.6794379	2.3966596	1.6518432	1.5454051	0.74670166	0.83472466	0.36872867	0.3535319	0.1253714	0.087564424	0.040583614	0.027780995	0.007031963	143.5	402.75	77.625	235.125	53.5	166	36.75	137	25.125	116	16.25	97.125	8.375	68	2.375	40	0.86602539	0.5	0.5	6.5192022	0.70710677	6.5	0.5	0.5	1.118034	0.5	0.70710677	1	-1.9718407	-2.130549	-1.7751547	-2.1158719	-1.7277142	-2.086416	-7.1821656	-6.4716015	-7.0984507	-6.3655396	-7.0223408	-6.1932883	1.1777283	1.1638968	326.625	115.25	437.375	127.75	328.5	99.375	157	43.375	69.125	21.5	25.5	9.5	6.75	3	1.875	0.625	1.3387851	0.20557229	0.70068026	0.077554747	1.143117	0.99976277	1.0764155	0.91752177	1.0433309	0.9850108	1.2477521	1.1728066	1.5378264	1.2709842	2.1036892	1.2141224	2.7932026	0.62740135	1.7735959	0.53619069	0.33276126	0.48903179	0.37042975	1.0544099	0.39267737	1.7602912	0.26916856	2.3844273	0.19140676	2.8466473	0.8138063	4.1100221	2.5497499	5.5357985	3.5384538	5.4688854	1.1669935	1.2454638	251.60809	276.60376	293.625	344.5	794.625	790.75	603.375	490.75	373.625	237.75	169.25	86.875	71.625	34.125	25.75	10.625	6.75	3	1.875	0.625	468	675.5	166	363	45.125	138.375	12.25	43.5	2.5	12.625	0.25	1.125	0	0	134.08699	136.15399	96	117	8	11	36	46
Malic acid	4-aminobenzamide	Yes	OP	O=C(O)C(O)CC(=O)O	O=C(N)c1ccc(N)cc1	1.5393573	4.4805217	-50700.617	-40146.586	-193291.72	-179483.05	-238.26286	-10.32704	-11.52555	-8.7868795	11.52555	8.7868795	0.55717999	-0.032740001	15.050758	20.656343	285.18698	312.63528	285.18698	312.63528	0	1	0	1	2	0	3	0	5	1	0	6	15	18	5	2	10	3	9	10	2	6	23.483944	29.407166	1.5655962	1.6337314	4	7	0	0	0	6	8	0	0	2	5	1	0	0	0	3.41747	2.3101141	-2.3750038	-2.2409937	-0.57109618	-0.65709436	0.55431527	0.6985597	2.5229843	2.2014573	-2.5496554	-2.4608822	-0.58060384	-0.56988186	0.45514345	0.73287308	2.3725088	2.3064835	-2.1868501	-1.8985142	-0.38293737	-0.48230898	0.67162937	0.85955071	2.7025621	2.5343852	8.4752417	8.3836555	3	1	0.375	0.1	0	6	14	18	2	1	8	10	4	2	3	1	0.375	0.1	12	11	0	0	7.4391575	7.5604777	4.4425945	5.3723497	2.284457	3.809401	2.4391575	4.5604777	4.036581	4.6983771	2.1641376	2.8528416	1.0504768	2.0713673	1.1498299	2.9663265	1	0	1	0	1.2892981	1.0217936	0.96094167	0.7406894	5	6	-7.3393712	-5.0843997	5.6087723	3.3151786	-34.827438	-25.536432	-34.088264	-20.521086	7.55E-05	7.51E-14	0	0	1.39E+09	7.04E+09	-4.1429849	-1.4797304	1.39E+09	7.04E+09	-20.837627	-16.780739	1.744642	4.7982702	13.40046	6.7852702	19.395401	7.3232369	0.73917544	5.0153461	-0.75970745	-0.81820464	-0.49458456	-0.42756274	0.14522955	0.1055593	1.9724836	2.0364206	-0.93471968	-1.3704008	-0.49180147	-0.30048057	0.038335163	0.17859694	1.8352696	2.1343236	-0.50201374	-0.42876142	-0.25396827	-0.22719409	0.23831475	0.23269668	2.1572213	2.3429961	0.24445905	0	5.4944606	2.9153798	10.278439	8.605938	2.571224	1.2316905	-1.4709896	0.29679665	-1.2413918	0.29679665	0.45312041	-1.0096807	0	0	1.9093009	4.5291176	2.8045599	3.9534633	-1.9946911	0	3.7752619	14	14	14	1.0366744	1	7.5503111	0	9	8.1000004	3.9200001	3.4082839	4.5	2.2857144	7.1872501	4.929759	3.03104	1.9419332	3.3716249	1.232622	2.4205379	0.95732629	5	3	3	4	0	0	-1.1849999	0.177	0.73839998	-1.35788	1.3778665	2.9372461	-50938.016	-40234.129	-194137.05	-178776.42	-230.22131	-14.45479	-11.47347	-9.0775003	11.47347	9.0775003	0.51165998	-0.19419999	2.6438894	3.8689115	1	0.45371258	0.17424335	0.84437102	0.82575667	0	6	0	1	3	1	0	0	1.5691146	1.1186724	-1.5691146	-1.1186724	0.1841308	0.22303516	0.2429779	0.32704726	8.5307722	8.9080906	12.9667	17.061544	4.9049287	17.238026	0	17.238026	30.972517	12.949531	29.416998	0	0	0	0	49.019615	0	0	0	0	0	0	0	27.133842	13.566921	23.30262	13.302238	0.19239752	0.73326886	0.36753666	0.50835174	0.36753666	0.17998688	0.80760247	0.26673114	0.63246334	0.49164829	0.4400658	0.086744271	26.402401	109.4653	50.436462	75.888779	50.436462	26.86916	110.82598	39.818691	86.791916	73.395218	60.389515	12.949531	0.40000001	0.5	0.66666669	1	1.5492615	4.1594172	-46954.199	-36224.359	-189909.34	-173775.84	-229.24678	-17.015091	-11.45342	-8.8759699	11.45342	8.8759699	0.50256002	-0.28913999	560.20123	770.76691	221.202	134.30101	411.66272	636.46588	487.53772	770.76691	241.19333	235.88615	86.162277	534.88074	232.8456	0	137.22838	149.284	137.22838	149.284	3	3	0	0	2.0439897	2.3792841	0	1	0	0.80000001	-1.0934	0.36770001	25.385227	65.794373	15.490929	5.2587838	54.193081	0	50.770454	0	0	27.047791	0	0	0	0	0	70.572739	18.868406	0	0	2.7567475	2.58954	3.9372301	47.724434	23.862217	25.385227	0	50.770454	0	6.4686494	3.185575	0	35.653934	18.868406	103.46992	15.490929	5.2587838	0	0	1.60786	2.3901646	1.259228	1.3323669	0.79497099	0	94.830002	69.110001	0.71696228	0.72192812	4	4.321928	2.2607846	2.3442218	5.9966536	6.3056221	137.22838	149.284	139.53708	183.82065	104	133.25	139.07541	157.70715	0	13.566921	0	35.484978	24.267014	72.142067	29.416998	12.949531	67.834602	49.051899	1.0430367	3.2090032	0.021743516	0.14659829	3.2906959	3.1553359	2.9932897	2.8464582	2.3966596	1.7411575	1.5454051	0.72103351	0.83472466	0.32198253	0.3535319	0.10467169	0.087564424	0.037697069	0.027780995	0.011020286	143.5	401.625	77.625	235.625	53.5	167.375	36.75	135.25	25.125	111	16.25	89.875	8.375	68.5	2.375	42.25	0.86602539	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.5	1.118034	0.5	0.70710677	0.70710677	-1.9718407	-2.1138227	-1.7751547	-2.0892086	-1.7277142	-2.088433	-7.1821656	-6.6319566	-7.0984507	-6.5329041	-7.0223408	-6.4730902	1.1777283	1.168901	326.625	126.25	437.375	151.375	328.5	103.875	157	37.25	69.125	16.625	25.5	8	6.75	2.75	1.875	0.875	1.3387851	0.17176998	0.70068026	0.071164511	1.143117	0.61077356	1.0764155	0.60461211	1.0433309	0.65250081	1.2477521	0.68821162	1.5378264	0.66166556	2.1036892	0.66872382	2.7932026	0.54130256	1.7735959	0.57792807	0.33276126	0.089084595	0.37042975	0.31494364	0.39267737	0.89099669	0.26916856	1.6247994	0.19140676	2.5816176	0.8138063	4.516726	2.5497499	5.7285838	3.5384538	5.6036353	1.1669935	1.2357669	251.60809	275.84085	293.625	340.875	794.625	805.625	603.375	518.75	373.625	238.125	169.25	79.625	71.625	28.75	25.75	9.625	6.75	2.75	1.875	0.875	468	679.375	166	367.375	45.125	134.25	12.25	42.375	2.5	12.125	0.25	1.625	0	0	134.08699	136.15399	96	120	8	11	36	46
Malic acid	2-methoxybenzamide	No	OP	O=C(O)C(O)CC(=O)O	O=C(N)c1c(OC)cccc1	1.5393573	2.995384	-50700.617	-46021.211	-193291.72	-220117.41	-238.26286	-52.575859	-11.52555	-9.8292398	11.52555	9.8292398	0.55717999	-0.22973999	15.050758	22.785137	285.18698	331.2854	285.18698	331.2854	0	1	0	1	2	0	3	0	5	2	0	6	15	20	5	1	10	3	9	11	2	7	23.483944	31.909237	1.5655962	1.5954618	4	8	0	0	0	6	9	0	0	1	5	2	0	0	0	3.41747	2.4881821	-2.3750038	-2.2654669	-0.57109618	-0.60670066	0.55431527	0.59648627	2.5229843	2.243989	-2.5496554	-2.4597352	-0.58060384	-0.52045107	0.45514345	0.70086473	2.3725088	2.3465519	-2.1868501	-1.9759095	-0.38293737	-0.42278418	0.67162937	0.77380407	2.7025621	2.5452759	8.4752417	12.052863	3	2	0.375	0.18181819	0	6	14	20	2	1	8	11	4	2	3	2	0.375	0.18181819	12	13	0	0	7.4391575	8.2675848	4.4425945	6.203248	2.284457	4.809401	2.4391575	5.5604777	4.036581	5.2532187	2.1641376	3.1825221	1.0504768	2.0773504	1.1498299	2.9831634	1	0	1	0	1.2892981	1.0205232	0.96094167	0.7401346	5	5	-7.3393712	9.1858606	5.6087723	3.6539509	-34.827438	-17.504257	-34.088264	-12.714058	7.55E-05	7.42E-05	0	0	1.39E+09	2.90E+11	-4.1429849	-5.1534839	1.39E+09	2.90E+11	-20.837627	-10.024281	1.744642	4.1390438	13.40046	9.4207306	19.395401	14.10685	0.73917544	4.7901993	-0.75970745	-0.81727076	-0.49458456	-0.41602466	0.14522955	0.041961316	1.9724836	2.090493	-0.93471968	-1.3703688	-0.49180147	-0.30818439	0.038335163	0.14831755	1.8352696	2.1930437	-0.50201374	-0.48356402	-0.25396827	-0.20568039	0.23831475	0.16514039	2.1572213	2.3768101	0.24445905	0.11476196	5.4944606	2.8410974	10.278439	7.4527621	2.571224	2.8699589	-1.4709896	0.96922112	-1.2413918	0.96922112	0.45312041	-1.462338	0	0	1.9093009	4.470387	2.8045599	4.2481294	-1.9946911	0	3.7752619	14	14	14	1.0366744	1	7.5503111	0	9	9.090909	3.9200001	4.1326532	4.5	2.2145329	7.1872501	6.1692924	3.03104	2.6813617	3.3716249	1.3794875	2.4205379	1.5038276	5	3	3	2	0	0	-1.1849999	0.80299997	0.73839998	-1.68738	1.3778665	3.8320785	-50938.016	-46155.191	-194137.05	-217576.3	-230.22131	-52.745579	-11.47347	-9.2454205	11.47347	9.2454205	0.51165998	-0.1874	2.6438894	4.2549458	0	0.45371258	0.4524762	0.84437102	0.65973771	0	6	0	1	3	2	0	0	1.5691146	1.178712	-1.5691146	-1.178712	0.1841308	0.2137899	0.2429779	0.31032941	8.5307722	24.997658	12.9667	40.524761	4.9049287	0	0	17.238026	30.972517	0	29.416998	12.949531	0	0	0	24.509808	0	24.509808	0	0	0	0	0	27.133842	13.566921	23.30262	9.1548758	0.19239752	0.78697503	0.36753666	0.42843127	0.36753666	0.1356919	0.80760247	0.21302497	0.63246334	0.57156873	0.4400658	0.077333078	26.402401	131.78006	50.436462	71.741409	50.436462	22.721796	110.82598	35.671326	86.791916	95.709976	60.389515	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	1.5492615	3.1997139	-46954.199	-42331.336	-189909.34	-213919.22	-229.24678	-46.415001	-11.45342	-9.5819902	11.45342	9.5819902	0.50256002	-0.27965	560.20123	748.55542	221.202	320.70947	411.66272	467.61383	487.53772	708.78748	241.19333	284.96066	86.162277	415.4754	232.8456	48.119312	137.22838	167.45139	137.22838	167.45139	3	3	0	0	2.0439897	2.2252886	0	1	0	0.81818181	-1.0934	0.79409999	25.385227	43.897076	15.490929	5.2587838	54.193081	0	50.770454	0	0	27.047791	0	35.383869	0	0	0	70.572739	18.868406	0	0	5.2434282	2.58954	4.1511898	47.724434	23.862217	25.385227	10.999887	50.770454	0	6.4686494	8.4290028	0	32.897186	18.868406	70.572739	15.490929	5.2587838	0	35.383869	1.60786	2.0149269	1.259228	1.5749452	0.79497099	0.68258744	94.830002	52.32	0.71696228	0.68403846	4	4.4594316	2.2607846	2.2482128	5.9966536	6.6247077	137.22838	167.45139	139.53708	204.23987	104	148.125	139.07541	175.71942	0	16.070677	0	17.742489	24.267014	109.55946	29.416998	12.949531	67.834602	33.813168	1.0430367	4.0601296	0.021743516	0.15315774	3.2906959	2.8882437	2.9932897	2.047636	2.3966596	1.1467565	1.5454051	0.61992443	0.83472466	0.33780265	0.3535319	0.17412442	0.087564424	0.06564714	0.027780995	0.014935332	143.5	429.625	77.625	243.625	53.5	187.125	36.75	170.625	25.125	153.375	16.25	119.25	8.375	54.875	2.375	21.125	0.86602539	6.9462218	0.5	0.5	0.70710677	6.9641943	0.5	0.5	1.118034	5.6789083	0.70710677	5.8736701	-1.9718407	-2.1979072	-1.7751547	-2.1844244	-1.7277142	-2.1637459	-7.1821656	-6.5606351	-7.0984507	-6.5491452	-7.0223408	-6.4149785	1.1777283	1.1639451	326.625	158.875	437.375	169.75	328.5	120.625	157	58.25	69.125	28	25.5	14.625	6.75	5.625	1.875	1.25	1.3387851	0.18704075	0.70068026	0.090842493	1.143117	1.1345094	1.0764155	1.0050646	1.0433309	1.1391844	1.2477521	1.3472755	1.5378264	1.5076864	2.1036892	1.6306984	2.7932026	0.93731308	1.7735959	0.82503015	0.33276126	0.69701868	0.37042975	1.8703523	0.39267737	2.5844564	0.26916856	2.8060052	0.19140676	2.9317362	0.8138063	3.2543135	2.5497499	3.5785017	3.5384538	3.3773339	1.1669935	1.290599	251.60809	297.052	293.625	383.375	794.625	716	603.375	387.75	373.625	194.875	169.25	81.125	71.625	35	25.75	15.5	6.75	5.625	1.875	1.25	468	557.125	166	218	45.125	74.25	12.25	22.875	2.5	7	0.25	0.875	0	0	134.08699	151.16499	96	150	8	14	36	50
Malic acid	3-methoxybenzamide	Yes	OP	O=C(O)C(O)CC(=O)O	O=C(N)c1cc(OC)ccc1	1.5393573	2.4372683	-50700.617	-46021.992	-193291.72	-214664.83	-238.26286	-53.3853	-11.52555	-9.2864799	11.52555	9.2864799	0.55717999	-0.23553	15.050758	22.785137	285.18698	336.28265	285.18698	336.28265	0	1	0	1	2	0	3	0	5	2	0	6	15	20	5	1	10	3	9	11	2	7	23.483944	31.909237	1.5655962	1.5954618	4	8	0	0	0	6	9	0	0	1	5	2	0	0	0	3.41747	2.3716021	-2.3750038	-2.2609313	-0.57109618	-0.6138984	0.55431527	0.58952153	2.5229843	2.2287364	-2.5496554	-2.4584732	-0.58060384	-0.53748995	0.45514345	0.68307871	2.3725088	2.3453846	-2.1868501	-1.9707453	-0.38293737	-0.42037818	0.67162937	0.77024698	2.7025621	2.5346987	8.4752417	12.052863	3	2	0.375	0.18181819	0	6	14	20	2	1	8	11	4	2	3	2	0.375	0.18181819	12	13	0	0	7.4391575	8.2675848	4.4425945	6.203248	2.284457	4.809401	2.4391575	5.5604777	4.036581	5.236382	2.1641376	3.1765389	1.0504768	2.0713673	1.1498299	2.9663265	1	0	1	0	1.2892981	1.0222485	0.96094167	0.7401346	5	6	-7.3393712	6.3951464	5.6087723	3.5340168	-34.827438	-19.41781	-34.088264	-7.9871197	7.55E-05	9.01E-05	0	0	1.39E+09	4.57E+10	-4.1429849	-5.2762184	1.39E+09	4.57E+10	-20.837627	-12.224558	1.744642	4.1874585	13.40046	10.522232	19.395401	6.6607008	0.73917544	11.43069	-0.75970745	-0.81699502	-0.49458456	-0.43150508	0.14522955	0.04745524	1.9724836	2.0783234	-0.93471968	-1.3703276	-0.49180147	-0.34432814	0.038335163	0.14298879	1.8352696	2.1860728	-0.50201374	-0.48338237	-0.25396827	-0.20834	0.23831475	0.16043587	2.1572213	2.3665345	0.24445905	0.014320168	5.4944606	2.9072011	10.278439	7.5155182	2.571224	2.940567	-1.4709896	0.92007327	-1.2413918	0.92007327	0.45312041	-1.4282674	0	0	1.9093009	4.4551148	2.8045599	4.2460785	-1.9946911	0	3.7752619	14	14	14	1.0366744	1	7.5503111	0	9	9.090909	3.9200001	4.1326532	4.5	2.5	7.1872501	6.1692924	3.03104	2.6813617	3.3716249	1.557312	2.4205379	1.5038276	5	3	3	2	0	0	-1.1849999	0.84200001	0.73839998	-1.68738	1.3778665	2.4007616	-50938.016	-46150.121	-194137.05	-213193.36	-230.22131	-47.803028	-11.47347	-9.1571102	11.47347	9.1571102	0.51165998	-0.40705001	2.6438894	4.2512074	0	0.45371258	0.29971701	0.84437102	0.70388353	0	6	0	1	3	2	0	0	1.5691146	1.1404934	-1.5691146	-1.1404934	0.1841308	0.21883751	0.2429779	0.3207891	8.5307722	27.206198	12.9667	38.316223	4.9049287	0	0	17.238026	30.972517	12.949531	29.416998	0	0	0	0	36.764713	0	12.254904	0	0	0	0	0	27.133842	13.566921	23.30262	9.1548758	0.19239752	0.78697503	0.36753666	0.42843127	0.36753666	0.1356919	0.80760247	0.21302497	0.63246334	0.57156873	0.4400658	0.077333078	26.402401	131.78006	50.436462	71.741409	50.436462	22.721796	110.82598	35.671326	86.791916	95.709976	60.389515	12.949531	0.40000001	0.5	0.66666669	1	1.5492615	2.4602141	-46954.199	-42333.41	-189909.34	-209065.2	-229.24678	-52.27676	-11.45342	-9.3828201	11.45342	9.3828201	0.50256002	-0.35644999	560.20123	902.12683	221.202	269.89685	411.66272	633.85114	487.53772	900.50568	241.19333	277.06885	86.162277	623.40216	232.8456	1.6558236	137.22838	167.45139	137.22838	167.45139	3	3	0	0	2.0439897	2.442914	0	1	0	0.18181819	-1.0934	0.79409999	25.385227	43.897076	15.490929	5.2587838	54.193081	0	50.770454	0	0	27.047791	0	35.383869	0	0	0	70.572739	18.868406	0	0	5.2434282	2.58954	4.1511898	47.724434	23.862217	25.385227	10.999887	50.770454	0	6.4686494	8.4290028	0	32.897186	18.868406	70.572739	15.490929	5.2587838	0	35.383869	1.60786	2.3334084	1.259228	1.5964022	0.79497099	0.27923176	94.830002	52.32	0.71696228	0.68403846	4	4.4594316	2.2607846	2.4086046	5.9966536	6.6027679	137.22838	167.45139	139.53708	204.23987	104	147.875	139.07541	170.41339	0	16.070677	0	17.742489	24.267014	109.55946	29.416998	12.949531	67.834602	33.813168	1.0430367	5.0051484	0.021743516	0.19775978	3.2906959	2.941407	2.9932897	2.2728724	2.3966596	1.3862908	1.5454051	0.56084126	0.83472466	0.23217136	0.3535319	0.092002586	0.087564424	0.033553623	0.027780995	0.005790888	143.5	439	77.625	256.125	53.5	193.125	36.75	163	25.125	131.375	16.25	98.25	8.375	57.875	2.375	33	0.86602539	6.5	0.5	6.5192022	0.70710677	0.5	0.5	0.5	1.118034	0.5	0.70710677	0.70710677	-1.9718407	-2.1421161	-1.7751547	-2.1287825	-1.7277142	-2.1233294	-7.1821656	-6.4073396	-7.0984507	-6.3706994	-7.0223408	-6.1575761	1.1777283	1.1720406	326.625	153.5	437.375	192.25	328.5	135.25	157	47.125	69.125	17.75	25.5	7.125	6.75	2.875	1.875	0.625	1.3387851	0.1223301	0.70068026	0.048312884	1.143117	0.6557731	1.0764155	0.57908589	1.0433309	0.65317345	1.2477521	0.77698535	1.5378264	0.94503182	2.1036892	0.96026289	2.7932026	0.76151299	1.7735959	0.48754361	0.33276126	0.68025154	0.37042975	1.3320113	0.39267737	2.0154154	0.26916856	2.9007404	0.19140676	4.3531113	0.8138063	5.1898084	2.5497499	5.6365938	3.5384538	5.6027002	1.1669935	1.2812666	251.60809	298.92297	293.625	383	794.625	743.25	603.375	430.375	373.625	202.875	169.25	67	71.625	23.625	25.75	7.875	6.75	2.875	1.875	0.625	468	589.75	166	238.125	45.125	67.625	12.25	19.875	2.5	5.875	0.25	0.75	0	0	134.08699	151.16499	96	156	8	13	36	50
Malic acid	4-methoxybenzamide	Yes	OP	O=C(O)C(O)CC(=O)O	O=C(N)c1ccc(OC)cc1	1.5393573	2.7908022	-50700.617	-46022.719	-193291.72	-212638.92	-238.26286	-54.113819	-11.52555	-9.3162498	11.52555	9.3162498	0.55717999	-0.16508999	15.050758	22.785137	285.18698	335.47723	285.18698	335.47723	0	1	0	1	2	0	3	0	5	2	0	6	15	20	5	1	10	3	9	11	2	7	23.483944	31.909237	1.5655962	1.5954618	4	8	0	0	0	6	9	0	0	1	5	2	0	0	0	3.41747	2.2813592	-2.3750038	-2.259567	-0.57109618	-0.60869431	0.55431527	0.61790943	2.5229843	2.2241788	-2.5496554	-2.4582722	-0.58060384	-0.52005011	0.45514345	0.67466301	2.3725088	2.3450496	-2.1868501	-1.9693396	-0.38293737	-0.4403376	0.67162937	0.78541851	2.7025621	2.5315619	8.4752417	12.052863	3	2	0.375	0.18181819	0	6	14	20	2	1	8	11	4	2	3	2	0.375	0.18181819	12	13	0	0	7.4391575	8.2675848	4.4425945	6.203248	2.284457	4.809401	2.4391575	5.5604777	4.036581	5.236382	2.1641376	3.1765389	1.0504768	2.0713673	1.1498299	2.9663265	1	0	1	0	1.2892981	1.0443177	0.96094167	0.7401346	5	7	-7.3393712	11.421377	5.6087723	3.6022806	-34.827438	-15.469931	-34.088264	-4.0764575	7.55E-05	3.76E-14	0	0	1.39E+09	3.32E+09	-4.1429849	-5.5599508	1.39E+09	3.32E+09	-20.837627	-11.852871	1.744642	4.2032394	13.40046	10.610707	19.395401	7.6923141	0.73917544	11.393473	-0.75970745	-0.81698471	-0.49458456	-0.42801765	0.14522955	0.055204235	1.9724836	2.0724409	-0.93471968	-1.3703341	-0.49180147	-0.3240791	0.038335163	0.14551947	1.8352696	2.1824493	-0.50201374	-0.48338148	-0.25396827	-0.20907372	0.23831475	0.16667524	2.1572213	2.3612549	0.24445905	0.010801971	5.4944606	2.8965302	10.278439	7.5536389	2.571224	3.0559096	-1.4709896	0.91999841	-1.2413918	0.91999841	0.45312041	-1.4228939	0	0	1.9093009	4.4672742	2.8045599	4.2477112	-1.9946911	0	3.7752619	14	14	14	1.0366744	1	7.5503111	0	9	9.090909	3.9200001	4.1326532	4.5	2.5	7.1872501	6.1692924	3.03104	2.6813617	3.3716249	1.557312	2.4205379	1.5038276	5	3	3	2	0	0	-1.1849999	0.80500001	0.73839998	-1.68738	1.3778665	2.9642148	-50938.016	-46151.426	-194137.05	-211369.16	-230.22131	-49.903641	-11.47347	-9.2033005	11.47347	9.2033005	0.51165998	-0.37575999	2.6438894	4.2512074	0	0.45371258	0.14604449	0.84437102	0.85708708	0	6	0	1	3	2	0	0	1.5691146	1.1375433	-1.5691146	-1.1375433	0.1841308	0.21933587	0.2429779	0.32162181	8.5307722	27.206198	12.9667	38.316223	4.9049287	0	0	17.238026	30.972517	12.949531	29.416998	0	0	0	0	49.019615	0	0	0	0	0	0	0	27.133842	13.566921	23.30262	9.1548758	0.19239752	0.78697503	0.36753666	0.42843127	0.36753666	0.1356919	0.80760247	0.21302497	0.63246334	0.57156873	0.4400658	0.077333078	26.402401	131.78006	50.436462	71.741409	50.436462	22.721796	110.82598	35.671326	86.791916	95.709976	60.389515	12.949531	0.40000001	0.42857143	0.66666669	0.75	1.5492615	2.9696717	-46954.199	-42333.941	-189909.34	-207259.55	-229.24678	-52.806019	-11.45342	-9.3819904	11.45342	9.3819904	0.50256002	-0.28814	560.20123	1021.5976	221.202	148.96545	411.66272	874.22925	487.53772	1020.0005	241.19333	240.87384	86.162277	779.1087	232.8456	1.6150984	137.22838	167.45139	137.22838	167.45139	3	4	0	0	2.0439897	2.5996466	0	1	0	0.81818181	-1.0934	0.79409999	25.385227	43.897076	15.490929	5.2587838	54.193081	0	50.770454	0	0	27.047791	0	35.383869	0	0	0	70.572739	18.868406	0	0	5.2434282	2.58954	4.1511898	47.724434	23.862217	25.385227	10.999887	50.770454	0	6.4686494	8.4290028	0	32.897186	18.868406	70.572739	15.490929	5.2587838	0	35.383869	1.60786	2.6823459	1.259228	1.248961	0.79497099	0.27878299	94.830002	52.32	0.71696228	0.68403846	4	4.4594316	2.2607846	2.5410447	5.9966536	6.5738969	137.22838	167.45139	139.53708	204.23987	104	144.75	139.07541	171.24382	0	16.070677	0	17.742489	24.267014	109.55946	29.416998	12.949531	67.834602	33.813168	1.0430367	5.7777185	0.021743516	0.19744363	3.2906959	2.9825158	2.9932897	2.3541722	2.3966596	1.4364007	1.5454051	0.55877298	0.83472466	0.23032868	0.3535319	0.086978264	0.087564424	0.033950612	0.027780995	0.004726995	143.5	443.375	77.625	259.25	53.5	192.75	36.75	160.75	25.125	135.75	16.25	101.875	8.375	65.5	2.375	39.625	0.86602539	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.5	1.118034	0.5	0.70710677	0.70710677	-1.9718407	-2.1104138	-1.7751547	-2.1099284	-1.7277142	-2.0933106	-7.1821656	-6.4074283	-7.0984507	-6.3240848	-7.0223408	-6.3221684	1.1777283	1.1757103	326.625	168.875	437.375	204.875	328.5	141	157	45.5	69.125	17.125	25.5	7.875	6.75	2.5	1.875	0.5	1.3387851	0.11997406	0.70068026	0.052099533	1.143117	0.69625354	1.0764155	0.69731128	1.0433309	0.99574584	1.2477521	1.2582181	1.5378264	1.4440287	2.1036892	0.87712914	2.7932026	0.088403128	1.7735959	0.41167235	0.33276126	0.82210129	0.37042975	1.6333593	0.39267737	2.3517029	0.26916856	3.4187515	0.19140676	4.7999978	0.8138063	5.8536463	2.5497499	6.1035085	3.5384538	6.0469999	1.1669935	1.2733648	251.60809	298.0293	293.625	379.5	794.625	765.625	603.375	449.875	373.625	206.625	169.25	65.5	71.625	23.125	25.75	8.375	6.75	2.5	1.875	0.5	468	596.75	166	245	45.125	65.625	12.25	20	2.5	6	0.25	0.5	0	0	134.08699	151.16499	96	162	8	13	36	50
Malic acid	2-methylbenzamide	No	OP	O=C(O)C(O)CC(=O)O	O=C(N)c1c(C)cccc1	1.5393573	3.3556333	-50700.617	-38641.793	-193291.72	-181376.33	-238.26286	-22.184971	-11.52555	-9.5841103	11.52555	9.5841103	0.55717999	-0.076520003	15.050758	21.983137	285.18698	316.92264	285.18698	316.92264	0	1	0	1	2	0	3	0	5	1	0	6	15	19	5	1	10	2	9	10	2	7	23.483944	28.181297	1.5655962	1.4832262	4	8	0	0	0	6	9	0	0	1	5	1	0	0	0	3.41747	2.4522195	-2.3750038	-2.2949464	-0.57109618	-0.52643955	0.55431527	0.58827847	2.5229843	2.2725887	-2.5496554	-2.4642794	-0.58060384	-0.42567736	0.45514345	0.6819995	2.3725088	2.3768928	-2.1868501	-2.0001154	-0.38293737	-0.3971394	0.67162937	0.72206765	2.7025621	2.5794847	8.4752417	10.136863	3	1	0.375	0.1	0	6	14	19	2	1	8	10	4	2	3	1	0.375	0.1	12	12	0	0	7.4391575	7.5604777	4.4425945	5.7949996	2.284457	4.809401	2.4391575	5.5604777	4.036581	4.7152143	2.1641376	3.0701497	1.0504768	2.5773504	1.1498299	3.5605135	1	0	1	0	1.2892981	0.98571372	0.96094167	0.6982491	5	5	-7.3393712	9.7442207	5.6087723	2.2760367	-34.827438	-11.468521	-34.088264	-3.2829742	7.55E-05	0.000135167	0	0	1.39E+09	2.68E+11	-4.1429849	-2.0331864	1.39E+09	2.68E+11	-20.837627	-11.72131	1.744642	4.0835924	13.40046	6.7316403	19.395401	6.6674309	0.73917544	8.1855469	-0.75970745	-0.81704086	-0.49458456	-0.34146017	0.14522955	0.060865533	1.9724836	2.103482	-0.93471968	-1.3703308	-0.49180147	-0.22331063	0.038335163	0.1405925	1.8352696	2.1954825	-0.50201374	-0.4791854	-0.25396827	-0.18358403	0.23831475	0.16048983	2.1572213	2.3959639	0.24445905	0.041193821	5.4944606	1.9822016	10.278439	6.4323268	2.571224	1.8845091	-1.4709896	1.4805064	-1.2413918	1.4805064	0.45312041	-1.6933185	0	0	1.9093009	4.2678919	2.8045599	4.040843	-1.9946911	0	3.7752619	14	14	14	1.0366744	1	7.5503111	0	9	8.1000004	3.9200001	3.4082839	4.5	1.9911112	7.1872501	5.2554688	3.03104	2.0894046	3.3716249	1.1643749	2.4205379	1.09808	5	2	3	2	0	0	-1.1849999	1.145	0.73839998	-2.11092	1.3778665	3.5351949	-50938.016	-38732.316	-194137.05	-180127.56	-230.22131	-20.58934	-11.47347	-9.59478	11.47347	9.59478	0.51165998	-0.18227001	2.6438894	4.0626645	0	0.45371258	0.35455284	0.84437102	0.68002295	0	6	0	1	3	1	0	0	1.5691146	0.94060105	-1.5691146	-0.94060105	0.1841308	0.26552799	0.2429779	0.38895503	8.5307722	15.004698	12.9667	17.061544	4.9049287	0	0	17.238026	30.972517	12.949531	29.416998	0	0	0	0	33.211121	0	36.764713	0	0	0	0	0	27.133842	13.566921	23.30262	6.6511192	0.19239752	0.78243309	0.36753666	0.59163827	0.36753666	0.13262282	0.80760247	0.21756692	0.63246334	0.40836176	0.4400658	0.084944107	26.402401	119.2801	50.436462	90.193871	50.436462	20.21804	110.82598	33.167572	86.791916	62.253799	60.389515	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	1.5492615	3.375421	-46954.199	-35571.645	-189909.34	-176212.33	-229.24678	-22.473249	-11.45342	-9.6924801	11.45342	9.6924801	0.50256002	-0.080159999	560.20123	640.38373	221.202	223.19135	411.66272	428.07513	487.53772	629.50098	241.19333	270.05072	86.162277	357.47525	232.8456	12.857742	137.22838	152.44768	137.22838	152.44768	3	3	0	0	2.0439897	2.1766391	0	1	0	0.1	-1.0934	1.09392	25.385227	32.897186	15.490929	5.2587838	54.193081	0	50.770454	0	0	30.233366	0	0	0	0	0	70.572739	18.868406	0	0	33.326015	2.58954	3.9696901	47.724434	23.862217	25.385227	0	50.770454	0	6.4686494	6.37115	0	32.897186	18.868406	70.572739	15.490929	5.2587838	0	33.326015	1.60786	1.934359	1.259228	1.6966461	0.79497099	0.39260253	94.830002	43.09	0.71696228	0.72192812	4	4.321928	2.2607846	2.1508632	5.9966536	6.3392239	137.22838	152.44768	139.53708	193.57848	104	137.125	139.07541	161.5265	0	13.566921	0	17.742489	24.267014	97.059509	29.416998	12.949531	67.834602	31.30941	1.0430367	5.5076456	0.021743516	0.24896024	3.2906959	2.9334712	2.9932897	2.1369221	2.3966596	1.086759	1.5454051	0.48707041	0.83472466	0.22500554	0.3535319	0.093774132	0.087564424	0.036886763	0.027780995	0.007750335	143.5	443.75	77.625	248.5	53.5	188.625	36.75	166.875	25.125	143.125	16.25	116.875	8.375	61.25	2.375	27.125	0.86602539	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.70710677	1.118034	0.5	0.70710677	0.5	-1.9718407	-2.1767681	-1.7751547	-2.1647606	-1.7277142	-2.1616585	-7.1821656	-6.4895892	-7.0984507	-6.4377151	-7.0223408	-6.4141817	1.1777283	1.1453627	326.625	130.75	437.375	146.5	328.5	86.625	157	33.875	69.125	14.375	25.5	6.375	6.75	2.75	1.875	0.5	1.3387851	0.11398277	0.70068026	0.046441946	1.143117	1.0956171	1.0764155	0.9639799	1.0433309	1.0772038	1.2477521	1.3586004	1.5378264	1.5964013	2.1036892	1.5651569	2.7932026	0.63523316	1.7735959	0.51671469	0.33276126	0.77928686	0.37042975	2.1253989	0.39267737	3.1520483	0.26916856	3.8580523	0.19140676	4.4489665	0.8138063	5.0633683	2.5497499	5.224546	3.5384538	5.0328765	1.1669935	1.2822367	251.60809	279.39459	293.625	358.25	794.625	679.625	603.375	359.25	373.625	157.5	169.25	56	71.625	21.5	25.75	7.75	6.75	2.75	1.875	0.5	468	548.875	166	212.75	45.125	70.875	12.25	22.125	2.5	7.125	0.25	1.375	0	0	134.08699	135.166	96	114	8	12	36	46
Malic acid	3-methylbenzamide	Yes	OP	O=C(O)C(O)CC(=O)O	O=C(N)c1cc(C)ccc1	1.5393573	3.3975573	-50700.617	-38642.844	-193291.72	-178162.97	-238.26286	-23.237789	-11.52555	-9.6496096	11.52555	9.6496096	0.55717999	-0.17439	15.050758	21.983137	285.18698	320.50458	285.18698	320.50458	0	1	0	1	2	0	3	0	5	1	0	6	15	19	5	1	10	2	9	10	2	7	23.483944	28.181297	1.5655962	1.4832262	4	8	0	0	0	6	9	0	0	1	5	1	0	0	0	3.41747	2.3725212	-2.3750038	-2.2890062	-0.57109618	-0.57894164	0.55431527	0.6277042	2.5229843	2.2538128	-2.5496554	-2.459646	-0.58060384	-0.47437739	0.45514345	0.69100052	2.3725088	2.3759024	-2.1868501	-1.992982	-0.38293737	-0.43203786	0.67162937	0.77357233	2.7025621	2.564034	8.4752417	10.136863	3	1	0.375	0.1	0	6	14	19	2	1	8	10	4	2	3	1	0.375	0.1	12	12	0	0	7.4391575	7.5604777	4.4425945	5.7949996	2.284457	4.809401	2.4391575	5.5604777	4.036581	4.6983771	2.1641376	3.0641665	1.0504768	2.5713673	1.1498299	3.5436769	1	0	1	0	1.2892981	0.96289223	0.96094167	0.6982491	5	5	-7.3393712	1.9848717	5.6087723	2.1835983	-34.827438	-15.04337	-34.088264	-9.5909004	7.55E-05	6.37E-15	0	0	1.39E+09	6.33E+11	-4.1429849	-3.3202224	1.39E+09	6.33E+11	-20.837627	-12.476346	1.744642	3.9855051	13.40046	5.2123423	19.395401	5.4066691	0.73917544	5.4524698	-0.75970745	-0.81707257	-0.49458456	-0.36714935	0.14522955	0.069303557	1.9724836	2.090143	-0.93471968	-1.3703432	-0.49180147	-0.24521233	0.038335163	0.1510638	1.8352696	2.1883729	-0.50201374	-0.47907156	-0.25396827	-0.20004645	0.23831475	0.17579947	2.1572213	2.3837216	0.24445905	0.015019448	5.4944606	1.9816669	10.278439	6.4235063	2.571224	1.8736858	-1.4709896	1.4830941	-1.2413918	1.4830941	0.45312041	-1.6928421	0	0	1.9093009	4.2678924	2.8045599	4.040843	-1.9946911	0	3.7752619	14	14	14	1.0366744	1	7.5503111	0	9	8.1000004	3.9200001	3.4082839	4.5	2.2857144	7.1872501	5.2554688	3.03104	2.0894046	3.3716249	1.336655	2.4205379	1.09808	5	2	3	2	0	0	-1.1849999	1.184	0.73839998	-2.11092	1.3778665	3.4425669	-50938.016	-38729.516	-194137.05	-177262.45	-230.22131	-17.79425	-11.47347	-9.6228704	11.47347	9.6228704	0.51165998	-0.39816001	2.6438894	4.0589261	0	0.45371258	0.26342458	0.84437102	0.74091768	0	6	0	1	3	1	0	0	1.5691146	0.93862975	-1.5691146	-0.93862975	0.1841308	0.26582408	0.2429779	0.38977951	8.5307722	15.004698	12.9667	17.061544	4.9049287	0	0	17.238026	30.972517	12.949531	29.416998	0	0	0	0	45.466026	0	24.509808	0	0	0	0	0	27.133842	13.566921	23.30262	6.6511192	0.19239752	0.78243309	0.36753666	0.59163827	0.36753666	0.13262282	0.80760247	0.21756692	0.63246334	0.40836176	0.4400658	0.084944107	26.402401	119.2801	50.436462	90.193871	50.436462	20.21804	110.82598	33.167572	86.791916	62.253799	60.389515	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	1.5492615	3.3851993	-46954.199	-35572.828	-189909.34	-173424.64	-229.24678	-23.6556	-11.45342	-9.6903696	11.45342	9.6903696	0.50256002	-0.31608999	560.20123	729.42969	221.202	191.73344	411.66272	539.27649	487.53772	727.84949	241.19333	213.15866	86.162277	514.69073	232.8456	1.5803201	137.22838	152.44768	137.22838	152.44768	3	3	0	0	2.0439897	2.3230469	0	1	0	0.1	-1.0934	1.09392	25.385227	32.897186	15.490929	5.2587838	54.193081	0	50.770454	0	0	30.233366	0	0	0	0	0	70.572739	18.868406	0	0	33.326015	2.58954	3.9696901	47.724434	23.862217	25.385227	0	50.770454	0	6.4686494	6.37115	0	32.897186	18.868406	70.572739	15.490929	5.2587838	0	33.326015	1.60786	2.343612	1.259228	1.432463	0.79497099	0.28721869	94.830002	43.09	0.71696228	0.72192812	4	4.321928	2.2607846	2.2245147	5.9966536	6.3255587	137.22838	152.44768	139.53708	193.57848	104	140.375	139.07541	162.81767	0	13.566921	0	17.742489	24.267014	97.059509	29.416998	12.949531	67.834602	31.30941	1.0430367	5.8931985	0.021743516	0.22512236	3.2906959	2.9285431	2.9932897	2.0772357	2.3966596	1.1664014	1.5454051	0.48307699	0.83472466	0.22631633	0.3535319	0.091122448	0.087564424	0.037723511	0.027780995	0.002318737	143.5	439.625	77.625	255.25	53.5	194	36.75	170.875	25.125	147	16.25	104	8.375	58.375	2.375	31.875	0.86602539	6.5	0.5	0.5	0.70710677	6.5192022	0.5	0.5	1.118034	0.5	0.70710677	1	-1.9718407	-2.0950401	-1.7751547	-2.0781298	-1.7277142	-2.0758641	-7.1821656	-6.4584117	-7.0984507	-6.4049492	-7.0223408	-5.9722304	1.1777283	1.1572834	326.625	135.125	437.375	145.375	328.5	101.75	157	38.5	69.125	16.25	25.5	7.25	6.75	3	1.875	0.25	1.3387851	0.11340206	0.70068026	0.045354791	1.143117	1.1332322	1.0764155	1.0308877	1.0433309	1.256081	1.2477521	1.5414611	1.5378264	1.802081	2.1036892	1.5866282	2.7932026	0.74815756	1.7735959	0.46073383	0.33276126	0.91160041	0.37042975	2.3083344	0.39267737	3.3034763	0.26916856	4.1188235	0.19140676	4.6437812	0.8138063	5.2100401	2.5497499	5.532908	3.5384538	5.4720721	1.1669935	1.2791324	251.60809	286.81549	293.625	366.875	794.625	691.75	603.375	368.375	373.625	167.5	169.25	57.375	71.625	22	25.75	7.75	6.75	3	1.875	0.25	468	556.625	166	223	45.125	65.75	12.25	18.875	2.5	5.75	0.25	0.5	0	0	134.08699	135.166	96	117	8	11	36	46
Malic acid	4-methylbenzamide	Yes	OP	O=C(O)C(O)CC(=O)O	O=C(N)c1ccc(C)cc1	1.5393573	3.805017	-50700.617	-38643.016	-193291.72	-177404.09	-238.26286	-23.245331	-11.52555	-9.65347	11.52555	9.65347	0.55717999	-0.21768001	15.050758	21.983137	285.18698	321.11249	285.18698	321.11249	0	1	0	1	2	0	3	0	5	1	0	6	15	19	5	1	10	2	9	10	2	7	23.483944	28.181297	1.5655962	1.4832262	4	8	0	0	0	6	9	0	0	1	5	1	0	0	0	3.41747	2.3101141	-2.3750038	-2.2873402	-0.57109618	-0.64700824	0.55431527	0.69764048	2.5229843	2.2483799	-2.5496554	-2.4589057	-0.58060384	-0.53807992	0.45514345	0.69487619	2.3725088	2.3756328	-2.1868501	-1.9910978	-0.38293737	-0.47558349	0.67162937	0.85431087	2.7025621	2.5595021	8.4752417	10.136863	3	1	0.375	0.1	0	6	14	19	2	1	8	10	4	2	3	1	0.375	0.1	12	12	0	0	7.4391575	7.5604777	4.4425945	5.7949996	2.284457	4.809401	2.4391575	5.5604777	4.036581	4.6983771	2.1641376	3.0641665	1.0504768	2.5713673	1.1498299	3.5436769	1	0	1	0	1.2892981	0.96289223	0.96094167	0.6982491	5	6	-7.3393712	1.7620943	5.6087723	2.2089384	-34.827438	-15.279956	-34.088264	-9.8216419	7.55E-05	4.26E-14	0	0	1.39E+09	3.92E+09	-4.1429849	-1.7270333	1.39E+09	3.92E+09	-20.837627	-12.511865	1.744642	3.9617312	13.40046	5.1879759	19.395401	5.4130669	0.73917544	5.4583135	-0.75970745	-0.8170014	-0.49458456	-0.38691753	0.14522955	0.080421023	1.9724836	2.0835216	-0.93471968	-1.3703294	-0.49180147	-0.26386139	0.038335163	0.16445385	1.8352696	2.1845284	-0.50201374	-0.47882202	-0.25396827	-0.21605732	0.23831475	0.19305076	2.1572213	2.3775785	0.24445905	0.013499177	5.4944606	1.9816463	10.278439	6.4246197	2.571224	1.8747274	-1.4709896	1.4827996	-1.2413918	1.4827996	0.45312041	-1.6924021	0	0	1.9093009	4.2678924	2.8045599	4.040843	-1.9946911	0	3.7752619	14	14	14	1.0366744	1	7.5503111	0	9	8.1000004	3.9200001	3.4082839	4.5	2.2857144	7.1872501	5.2554688	3.03104	2.0894046	3.3716249	1.336655	2.4205379	1.09808	5	2	3	2	0	0	-1.1849999	1.147	0.73839998	-2.11092	1.3778665	3.4966872	-50938.016	-38729.77	-194137.05	-176482.55	-230.22131	-18.04668	-11.47347	-9.6500702	11.47347	9.6500702	0.51165998	-0.46908	2.6438894	4.0589261	0	0.45371258	0.17617375	0.84437102	0.82792163	0	6	0	1	3	1	0	0	1.5691146	0.93841612	-1.5691146	-0.93841612	0.1841308	0.26587591	0.2429779	0.38986835	8.5307722	15.004698	12.9667	17.061544	4.9049287	0	0	17.238026	30.972517	12.949531	29.416998	0	0	0	0	43.257484	0	26.718348	0	0	0	0	0	27.133842	13.566921	23.30262	6.6511192	0.19239752	0.78243309	0.36753666	0.59163827	0.36753666	0.13262282	0.80760247	0.21756692	0.63246334	0.40836176	0.4400658	0.084944107	26.402401	119.2801	50.436462	90.193871	50.436462	20.21804	110.82598	33.167572	86.791916	62.253799	60.389515	12.949531	0.40000001	0.5	0.66666669	1	1.5492615	3.7616386	-46954.199	-35572.949	-189909.34	-172734.45	-229.24678	-23.77895	-11.45342	-9.6449203	11.45342	9.6449203	0.50256002	-0.34959999	560.20123	773.29382	221.202	135.95567	411.66272	638.9184	487.53772	771.71356	241.19333	253.41277	86.162277	518.30072	232.8456	1.5803201	137.22838	152.44768	137.22838	152.44768	3	3	0	0	2.0439897	2.3918753	0	1	0	0.1	-1.0934	1.09392	25.385227	32.897186	15.490929	5.2587838	54.193081	0	50.770454	0	0	30.233366	0	0	0	0	0	70.572739	18.868406	0	0	33.326015	2.58954	3.9696901	47.724434	23.862217	25.385227	0	50.770454	0	6.4686494	6.37115	0	32.897186	18.868406	70.572739	15.490929	5.2587838	0	33.326015	1.60786	2.4720409	1.259228	1.3010706	0.79497099	0.28721645	94.830002	43.09	0.71696228	0.72192812	4	4.321928	2.2607846	2.3442218	5.9966536	6.3056221	137.22838	152.44768	139.53708	193.57848	104	140.375	139.07541	162.1768	0	13.566921	0	17.742489	24.267014	97.059509	29.416998	12.949531	67.834602	31.30941	1.0430367	6.2479401	0.021743516	0.23329835	3.2906959	2.9396281	2.9932897	2.1289504	2.3966596	1.164983	1.5454051	0.48218927	0.83472466	0.22758242	0.3535319	0.094376348	0.087564424	0.038869463	0.027780995	0.003747573	143.5	446.5	77.625	259.75	53.5	195.75	36.75	173.25	25.125	152.875	16.25	114.625	8.375	67.75	2.375	36	0.86602539	2.0615528	0.5	0.5	0.70710677	1.5811388	0.5	0.5	1.118034	0.5	0.70710677	0.70710677	-1.9718407	-2.0697124	-1.7751547	-2.0691376	-1.7277142	-2.0578001	-7.1821656	-6.3207417	-7.0984507	-6.2385993	-7.0223408	-5.9944386	1.1777283	1.162964	326.625	143.25	437.375	150.625	328.5	99.875	157	36.75	69.125	16.125	25.5	8	6.75	3.25	1.875	0.25	1.3387851	0.11302682	0.70068026	0.05050505	1.143117	1.1418591	1.0764155	1.1099908	1.0433309	1.4421363	1.2477521	1.7202605	1.5378264	1.9524918	2.1036892	1.4032946	2.7932026	0.52573556	1.7735959	0.54823792	0.33276126	0.93121225	0.37042975	2.3865438	0.39267737	3.502857	0.26916856	4.3332839	0.19140676	4.8114443	0.8138063	5.4735327	2.5497499	5.5899043	3.5384538	5.3257923	1.1669935	1.26926	251.60809	286.58432	293.625	363.75	794.625	701.375	603.375	377.625	373.625	166.125	169.25	56.375	71.625	22.125	25.75	8.75	6.75	3.25	1.875	0.25	468	558.125	166	227	45.125	66.25	12.25	19.625	2.5	6	0.25	0.75	0	0	134.08699	135.166	96	120	8	11	36	46
Trans-Aconitic acid	2-nitrobenzoic acid	No	OP	O=C(O)/C(=C/C(=O)O)/CC(=O)O	O=[N+]([O-])c1c(C(=O)O)cccc1	2.0453002	6.3540125	-63985.156	-56506.293	-275420.91	-253935.31	-259.85785	-56.293678	-11.34053	-10.89665	11.34053	10.89665	-1.35823	-1.31308	19.372759	19.961966	321.73376	315.18402	321.73376	315.18402	0	1	0	1	2	0	4	0	6	2	0	6	18	17	6	2	12	4	12	12	3	7	28.529325	30.225744	1.5849625	1.7779849	6	7	0	0	0	6	5	0	0	1	6	4	0	0	0	3.9197996	2.5854459	-2.2422411	-2.1301708	-0.5613867	-0.58933073	0.53741032	0.65857124	2.3836627	2.2703171	-2.3178949	-2.1223109	-0.5392409	-0.50704771	0.49192664	0.7210108	2.3437243	2.3255181	-2.0173466	-1.8805166	-0.35454729	-0.43030608	0.66780323	0.7895571	2.6125028	2.5042048	9.4332418	7.6800351	4	2	0.36363637	0.16666667	0	6	17	17	4	2	11	12	2	1	4	2	0.36363637	0.16666667	13	9	0	0	9.7236147	9.1378279	5.8508425	5.9285731	3.284457	3.809401	3.7236147	4.5604777	5.430428	5.6258979	2.8176498	3.0938363	1.5344571	2.0773504	1.9663265	2.9831634	0	0	0	0	1.2743495	1.2310865	0.94792604	0.89415747	6	5	-24.221611	20.702192	7.2038841	7.2294078	-73.703773	-14.847375	-69.147896	-1.4736782	0.00013646	0.000189208	0	0	1.62E+10	1.69E+12	-4.9293208	-4.4527168	1.62E+10	1.69E+12	-25.53043	-14.593345	2.0414343	3.2006845	35.554096	18.743385	35.680828	11.745589	4.5558786	13.373696	-0.70500696	-0.72897232	-0.49468765	-0.46389544	0.13566189	0.12072768	2.0124328	2.0788631	-0.87723362	-0.85474324	-0.47377303	-0.31031492	0.078926235	0.18724751	1.9564818	2.1476982	-0.45697552	-0.49113667	-0.24624968	-0.21994182	0.23986219	0.23353656	2.243305	2.3203974	0.15643932	0.030673778	6.570302	5.0317793	11.610435	5.4978933	2.818404	2.5286608	-1.219412	1.2734691	-0.56521904	1.5423065	-0.393565	-2.0915129	0	0	3.9930258	5.4038501	3.8335502	4.1094437	-2.985889	-0.99922603	3.6137271	3.8890491	14	14	1.0938377	1.0063382	10.724597	4.2709265	12	10.083333	5.6122451	4.296875	6.25	2.4930749	8.6742935	6.7430162	3.923228	2.7548637	4.2545938	1.5457405	2.8359361	1.5480075	6	5	3	1	0	0	-0.54500002	1.516	0.02461	-2.14451	1.6756936	5.8332024	-64248.586	-56673.402	-274831.78	-252318.98	-251.58867	-48.662449	-11.20056	-10.63893	11.20056	10.63893	-0.92609	-1.2446899	3.605309	3.9593544	1	0.45499974	0.50363976	0.69777441	0.56691289	1	6	0	1	4	2	0	0	1.7713014	1.2613411	-1.7713014	-1.2613411	0.16252932	0.23611037	0.18687959	0.25950474	22.994215	12.254904	12.9667	21.089579	0	2.2085397	0	0	30.972517	10.324173	44.125496	21.408051	0	0	0	12.254904	0	24.509808	0	0	0	0	0	40.700764	47.497971	23.30262	7.7675405	0.2054178	0.4539279	0.36560345	0.57766032	0.36560345	0.34689355	0.79458219	0.54607213	0.63439655	0.42233968	0.42897877	0.19917855	35.960915	72.317734	64.00338	92.03022	64.00338	55.265511	139.10139	86.997734	111.05893	67.285248	75.098015	31.732224	0.5	0.40000001	1	0.66666669	1.1672437	6.0714993	-59183.902	-51663.715	-270227.19	-246172.5	-255.15875	-68.8899	-11.26601	-10.9046	11.26601	10.9046	-0.97039002	-1.28169	986.84802	852.42932	417.15067	414.6886	639.73016	466.78662	916.81519	823.38336	359.41699	384.44003	465.11328	436.20477	162.31772	31.784515	175.06232	159.31546	175.06232	159.31546	3	3	0	1	2.3807609	2.2584734	0	1	0	0	-0.44330001	1.293	0	0	23.236393	14.83108	71.586647	0	76.155678	76.320236	0	27.047791	3.185575	0	0	0	17.643185	70.572739	18.868406	0	0	2.7567475	3.56074	4.0055699	71.586647	30.947832	0	0	76.155678	76.320236	3.185575	3.185575	0	2.7567475	36.511589	70.572739	23.236393	7.7454643	0	0	1.9467249	1.9347379	1.4301785	1.6330873	0.76997662	0.33884865	111.9	83.120003	0.61674827	0.65002245	4.4594316	4.5849624	2.5064921	2.2819316	6.8707986	6.8899331	175.06232	159.31546	183.67255	186.90221	136.625	135.75	170.61348	162.56578	0	0	0	0	33.825527	76.170105	44.125496	48.639549	81.401527	27.133842	0.94215548	4.733634	0.028355947	0.14361867	3.1534598	2.9683447	2.873714	2.4274874	2.2584941	1.6398383	1.4402676	0.84196991	0.79505074	0.32915705	0.35476294	0.073528334	0.091629967	0.003252617	0.022747569	0	222.625	418.5	120.625	226.25	85.5	163.375	66.625	132.375	47.5	111.625	34.375	85.75	16.625	47.625	5.375	24.125	6.5954528	7.0887237	6.6520672	6.8738637	0.5	0.70710677	0.70710677	0.5	8.0622578	0.70710677	7.5828753	0.5	-1.8011436	-2.2728889	-1.7799757	-2.2499936	-1.7324468	-2.2314031	-6.6392655	-5.4909844	-6.629272	-5.2129159	-6.5677686	-4.9392242	1.1951046	1.1661441	319.125	191.625	445.625	283	360.125	231.875	174	91.5	79.375	28.25	30	7	7.5	0.25	1.875	0	0.95175439	0.17750573	0.45403376	0.052880075	0.48148394	1.4815019	0.44644794	1.5059248	0.43213707	1.6592076	0.50404304	2.1005094	0.58622748	2.3891401	0.73445994	2.4459577	1.1762784	1.637305	1.7639116	0.90588033	0.13036542	0.45692596	0.18297911	1.4336166	0.26332098	2.0111544	0.41619036	2.5311062	0.55330914	3.0805688	1.1712043	4.1225567	2.1106722	4.9418616	2.2756336	0	1.2292969	1.2744392	291.73178	291.3046	358.625	371.25	883.375	769.375	661.375	482.625	409.375	260	185.75	95.375	81.375	29	30.25	7	7.5	0.25	1.875	0	564.25	577.75	215.75	199.625	49.25	28.125	11.75	3.875	2	0.75	0.25	0	0	0	174.108	167.12	211	188	12	16	50	56
Trans-Aconitic acid	3-nitrobenzoic acid	Yes	OP	O=C(O)/C(=C/C(=O)O)/CC(=O)O	O=[N+]([O-])c1cc(C(=O)O)ccc1	2.0453002	3.3179007	-63985.156	-56512.535	-275420.91	-246337.03	-259.85785	-62.5326	-11.34053	-10.97054	11.34053	10.97054	-1.35823	-1.46244	19.372759	19.961966	321.73376	319.88965	321.73376	319.88965	0	1	0	1	2	0	4	0	6	2	0	6	18	17	6	2	12	4	12	12	3	7	28.529325	30.225744	1.5849625	1.7779849	6	7	0	0	0	6	5	0	0	1	6	4	0	0	0	3.9197996	2.4419808	-2.2422411	-2.1325345	-0.5613867	-0.60297489	0.53741032	0.66774911	2.3836627	2.246711	-2.3178949	-2.1157587	-0.5392409	-0.52026588	0.49192664	0.73094034	2.3437243	2.3240469	-2.0173466	-1.8773893	-0.35454729	-0.44095275	0.66780323	0.80073094	2.6125028	2.4975996	9.4332418	7.6800351	4	2	0.36363637	0.16666667	0	6	17	17	4	2	11	12	2	1	4	2	0.36363637	0.16666667	13	9	0	0	9.7236147	9.1378279	5.8508425	5.9285731	3.284457	3.809401	3.7236147	4.5604777	5.430428	5.6090608	2.8176498	3.0878534	1.5344571	2.0713673	1.9663265	2.9663265	0	0	0	0	1.2743495	1.2276951	0.94792604	0.89415747	6	6	-24.221611	30.820707	7.2038841	7.124001	-73.703773	2.9053838	-69.147896	12.996028	0.00013646	-1.11E-14	0	0	1.62E+10	5.45E+11	-4.9293208	-3.4078498	1.62E+10	5.45E+11	-25.53043	-12.262068	2.0414343	3.0656977	35.554096	13.737476	35.680828	7.6349802	4.5558786	10.090644	-0.70500696	-0.71262687	-0.49468765	-0.46935239	0.13566189	0.14153688	2.0124328	2.0649443	-0.87723362	-0.85437024	-0.47377303	-0.35036027	0.078926235	0.19577299	1.9564818	2.1428103	-0.45697552	-0.49121353	-0.24624968	-0.22698547	0.23986219	0.23925696	2.243305	2.3130014	0.15643932	0	6.570302	5.1219287	11.610435	5.8744531	2.818404	2.9842839	-1.219412	1.1375784	-0.56521904	1.4041466	-0.393565	-2.000941	0	0	3.9930258	5.3978744	3.8335502	4.1086416	-2.985889	-0.99786597	3.6137271	4.3301258	14	14	1.0938377	1.0153724	10.724597	3.6662633	12	10.083333	5.6122451	4.296875	6.25	2.7777777	8.6742935	6.7430162	3.923228	2.7548637	4.2545938	1.7222602	2.8359361	1.5480075	6	5	3	1	0	0	-0.54500002	1.5549999	0.02461	-2.14451	1.6756936	4.4463406	-64248.586	-56674.18	-274831.78	-244828.23	-251.58867	-49.441441	-11.20056	-10.68432	11.20056	10.68432	-0.92609	-1.50894	3.605309	3.955616	1	0.45499974	0.24543263	0.69777441	0.75456738	1	6	0	1	4	2	0	0	1.7713014	1.2066463	-1.7713014	-1.2066463	0.16252932	0.2415372	0.18687959	0.27140298	22.994215	24.509808	12.9667	23.298119	0	0	0	0	30.972517	10.324173	44.125496	21.408051	0	0	0	12.254904	0	12.254904	0	0	0	0	0	40.700764	47.497971	23.30262	7.7675405	0.2054178	0.4539279	0.36560345	0.50073808	0.36560345	0.34689355	0.79458219	0.54607213	0.63439655	0.49926195	0.42897877	0.19917855	35.960915	72.317734	64.00338	79.775314	64.00338	55.265511	139.10139	86.997734	111.05893	79.540146	75.098015	31.732224	0.5	0.5	1	1	1.1672437	3.3706806	-59183.902	-51668.234	-270227.19	-239102.72	-255.15875	-73.060822	-11.26601	-10.94373	11.26601	10.94373	-0.97039002	-1.4852	986.84802	1093.5754	417.15067	268.39908	639.73016	825.17633	916.81519	1093.5754	359.41699	271.76022	465.11328	821.81525	162.31772	0	175.06232	159.31546	175.06232	159.31546	3	3	0	1	2.3807609	2.5580566	0	1	0	0.75	-0.44330001	1.293	0	0	23.236393	14.83108	71.586647	0	76.155678	76.320236	0	27.047791	3.185575	0	0	0	17.643185	70.572739	18.868406	0	0	2.7567475	3.56074	4.0055699	71.586647	30.947832	0	0	76.155678	76.320236	3.185575	3.185575	0	2.7567475	36.511589	70.572739	23.236393	7.7454643	0	0	1.9467249	2.1152375	1.4301785	1.5793339	0.76997662	0	111.9	83.120003	0.61674827	0.65002245	4.4594316	4.5849624	2.5064921	2.4735358	6.8707986	6.8644905	175.06232	159.31546	183.67255	186.90221	136.625	136.125	170.61348	163.06297	0	0	0	0	33.825527	76.170105	44.125496	48.639549	81.401527	27.133842	0.94215548	3.2753377	0.028355947	0.15226351	3.1534598	3.0238528	2.873714	2.639766	2.2584941	1.9439275	1.4402676	0.7341072	0.79505074	0.31604984	0.35476294	0.10906146	0.091629967	0.020932784	0.022747569	0	222.625	460.25	120.625	262.625	85.5	185	66.625	146.25	47.5	118.5	34.375	93.625	16.625	66.875	5.375	44.75	6.5954528	0.5	6.6520672	0.70710677	0.5	0.5	0.70710677	0.5	8.0622578	1	7.5828753	0.5	-1.8011436	-2.3460646	-1.7799757	-2.3408315	-1.7324468	-2.3273988	-6.6392655	-5.8162389	-6.629272	-5.7057824	-6.5677686	-5.6180167	1.1951046	1.1805353	319.125	219	445.625	314.375	360.125	246.375	174	82.875	79.375	28.75	30	10	7.5	1.875	1.875	0	0.95175439	0.15945946	0.45403376	0.068376072	0.48148394	0.70992792	0.44644794	0.65453178	0.43213707	0.68254882	0.50404304	0.78135705	0.58622748	0.88077247	0.73445994	0.78107303	1.1762784	0.51429343	1.7639116	0.61047041	0.13036542	0.27809304	0.18297911	0.56661576	0.26332098	0.93701535	0.41619036	1.9095407	0.55330914	2.6019382	1.1712043	3.4157531	2.1106722	3.7768512	2.2756336	0	1.2292969	1.2615823	291.73178	296.15588	358.625	373.625	883.375	822.75	661.375	529.125	409.375	276.5	185.75	86.75	81.375	29.5	30.25	10	7.5	1.875	1.875	0	564.25	603.75	215.75	214.75	49.25	30.125	11.75	3.875	2	0.75	0.25	0	0	0	174.108	167.12	211	197	12	15	50	56
Trans-Aconitic acid	4-nitrobenzoic acid	No	OP	O=C(O)/C(=C/C(=O)O)/CC(=O)O	O=[N+]([O-])c1ccc(C(=O)O)cc1	2.0453002	3.4239056	-63985.156	-56511.996	-275420.91	-244269.45	-259.85785	-61.994289	-11.34053	-10.89753	11.34053	10.89753	-1.35823	-1.73095	19.372759	19.961966	321.73376	321.18588	321.73376	321.18588	0	1	0	1	2	0	4	0	6	2	0	6	18	17	6	2	12	4	12	12	3	7	28.529325	30.225744	1.5849625	1.7779849	6	7	0	0	0	6	5	0	0	1	6	4	0	0	0	3.9197996	2.3313606	-2.2422411	-2.1332881	-0.5613867	-0.61680239	0.53741032	0.68517178	2.3836627	2.2399044	-2.3178949	-2.1139612	-0.5392409	-0.52472401	0.49192664	0.75765908	2.3437243	2.3236077	-2.0173466	-1.8764277	-0.35454729	-0.4641057	0.66780323	0.82216877	2.6125028	2.4956498	9.4332418	7.6800351	4	2	0.36363637	0.16666667	0	6	17	17	4	2	11	12	2	1	4	2	0.36363637	0.16666667	13	9	0	0	9.7236147	9.1378279	5.8508425	5.9285731	3.284457	3.809401	3.7236147	4.5604777	5.430428	5.6090608	2.8176498	3.0878534	1.5344571	2.0713673	1.9663265	2.9663265	0	0	0	0	1.2743495	1.2154181	0.94792604	0.89415747	6	7	-24.221611	36.625065	7.2038841	7.1043973	-73.703773	9.0390482	-69.147896	19.180468	0.00013646	-2.77E-14	0	0	1.62E+10	1.97E+12	-4.9293208	-4.0104113	1.62E+10	1.97E+12	-25.53043	-12.274323	2.0414343	3.1228781	35.554096	13.744118	35.680828	7.2173209	4.5558786	10.14142	-0.70500696	-0.69639415	-0.49468765	-0.46420157	0.13566189	0.13456658	2.0124328	2.0592437	-0.87723362	-0.85413015	-0.47377303	-0.32735738	0.078926235	0.19468829	1.9564818	2.1402073	-0.45697552	-0.49112451	-0.24624968	-0.23003867	0.23986219	0.24034032	2.243305	2.3093266	0.15643932	0	6.570302	5.1395617	11.610435	5.9470911	2.818404	3.0759397	-1.219412	1.1095557	-0.56521904	1.3800148	-0.393565	-1.9843236	0	0	3.9930258	5.401701	3.8335502	4.1091552	-2.985889	-0.99738365	3.6137271	4.4188299	14	14	1.0938377	1.0183356	10.724597	3.5447857	12	10.083333	5.6122451	4.296875	6.25	2.7777777	8.6742935	6.7430162	3.923228	2.7548637	4.2545938	1.7222602	2.8359361	1.5480075	6	5	3	1	0	0	-0.54500002	1.518	0.02461	-2.14451	1.6756936	3.910464	-64248.586	-56675.496	-274831.78	-242876.14	-251.58867	-50.748821	-11.20056	-10.61972	11.20056	10.61972	-0.92609	-1.43768	3.605309	3.955616	1	0.45499974	0.13843702	0.69777441	0.86156297	1	6	0	1	4	2	0	0	1.7713014	1.1885309	-1.7713014	-1.1885309	0.16252932	0.24504295	0.18687959	0.27554139	22.994215	26.718348	12.9667	21.089579	0	0	0	0	30.972517	10.324173	44.125496	21.408051	0	0	0	24.509808	0	0	0	0	0	0	0	40.700764	47.497971	23.30262	7.7675405	0.2054178	0.4539279	0.36560345	0.50073808	0.36560345	0.34689355	0.79458219	0.54607213	0.63439655	0.49926195	0.42897877	0.19917855	35.960915	72.317734	64.00338	79.775314	64.00338	55.265511	139.10139	86.997734	111.05893	79.540146	75.098015	31.732224	0.5	0.42857143	1	0.75	1.1672437	3.7504435	-59183.902	-51667.707	-270227.19	-236947.09	-255.15875	-72.882149	-11.26601	-10.89008	11.26601	10.89008	-0.97039002	-1.69427	986.84802	1226.1533	417.15067	169.74501	639.73016	1056.4083	916.81519	1226.1533	359.41699	351.8157	465.11328	874.33759	162.31772	0	175.06232	159.31546	175.06232	159.31546	3	4	0	0	2.3807609	2.708683	0	1	0	0	-0.44330001	1.293	0	0	23.236393	14.83108	71.586647	0	76.155678	76.320236	0	27.047791	3.185575	0	0	0	17.643185	70.572739	18.868406	0	0	2.7567475	3.56074	4.0055699	71.586647	30.947832	0	0	76.155678	76.320236	3.185575	3.185575	0	2.7567475	36.511589	70.572739	23.236393	7.7454643	0	0	1.9467249	2.3501408	1.4301785	1.33769	0.76997662	0	111.9	83.120003	0.61674827	0.65002245	4.4594316	4.5849624	2.5064921	2.6133058	6.8707986	6.8320513	175.06232	159.31546	183.67255	186.90221	136.625	137.5	170.61348	162.22215	0	0	0	0	33.825527	76.170105	44.125496	48.639549	81.401527	27.133842	0.94215548	2.8021433	0.028355947	0.17614825	3.1534598	3.0802639	2.873714	2.7987235	2.2584941	2.2440007	1.4402676	0.69288176	0.79505074	0.25789443	0.35476294	0.047577064	0.091629967	0.005552572	0.022747569	0	222.625	448.5	120.625	259.125	85.5	182.75	66.625	138	47.5	103.375	34.375	81.375	16.625	62.375	5.375	46.625	6.5954528	0.5	6.6520672	0.5	0.5	1	0.70710677	1	8.0622578	1.118034	7.5828753	0.5	-1.8011436	-2.3162749	-1.7799757	-2.3135495	-1.7324468	-2.3052547	-6.6392655	-5.3163619	-6.629272	-5.2465367	-6.5677686	-5.1376472	1.1951046	1.1819232	319.125	232.875	445.625	346.875	360.125	270.875	174	72.125	79.375	22.5	30	3.375	7.5	0.625	1.875	0	0.95175439	0.12859097	0.45403376	0.025362318	0.48148394	0.52892375	0.44644794	0.50073993	0.43213707	0.42470616	0.50404304	0.30174422	0.58622748	0.28244919	0.73445994	0.24912761	1.1762784	0.41721895	1.7639116	0.64258498	0.13036542	0.1815457	0.18297911	0.15522556	0.26332098	0.24244481	0.41619036	1.3889649	0.55330914	2.397295	1.1712043	4.231811	2.1106722	6.3769078	2.2756336	0	1.2292969	1.2547381	291.73178	293.98566	358.625	368.875	883.375	843.625	661.375	569.875	409.375	295.5	185.75	76	81.375	23.5	30.25	3.5	7.5	0.625	1.875	0	564.25	610.75	215.75	223	49.25	24.625	11.75	3.875	2	1	0.25	0.125	0	0	174.108	167.12	211	206	12	15	50	56
Trans-Aconitic acid	2-hydroxybenzoic acid	No	OP	O=C(O)/C(=C/C(=O)O)/CC(=O)O	O=C(O)c1c(O)cccc1	2.0453002	2.2092648	-63985.156	-44749.195	-275420.91	-188477.86	-259.85785	-113.93039	-11.34053	-9.4849396	11.34053	9.4849396	-1.35823	-0.57546002	19.372759	18.726757	321.73376	297.78552	321.73376	297.78552	0	1	0	1	2	0	4	0	6	3	0	6	18	16	6	3	12	6	12	10	3	6	28.529325	24.083853	1.5849625	1.5052408	6	7	0	0	0	6	6	0	0	0	6	3	0	0	0	3.9197996	2.4522195	-2.2422411	-2.1709793	-0.5613867	-0.62934113	0.53741032	0.68945879	2.3836627	2.1936312	-2.3178949	-2.1012006	-0.5392409	-0.55085629	0.49192664	0.7430222	2.3437243	2.3323722	-2.0173466	-1.8643987	-0.35454729	-0.4516463	0.66780323	0.82462782	2.6125028	2.4917603	9.4332418	7.517242	4	1	0.36363637	0.1	0	6	17	16	4	1	11	10	2	1	4	1	0.36363637	0.1	13	9	0	0	9.7236147	7.5604777	5.8508425	5.1120768	3.284457	3.809401	3.7236147	4.5604777	5.430428	4.7152143	2.8176498	2.728688	1.5344571	2.0773504	1.9663265	2.9831634	0	0	0	0	1.2743495	1.1161374	0.94792604	0.80527097	6	5	-24.221611	9.8512259	7.2038841	5.6355033	-73.703773	-14.146286	-69.147896	-8.6827421	0.00013646	9.16E-07	0	0	1.62E+10	2.94E+10	-4.9293208	-2.8619123	1.62E+10	2.94E+10	-25.53043	-11.879991	2.0414343	3.4456532	35.554096	17.286829	35.680828	9.4528112	4.5558786	5.4635439	-0.70500696	-0.75821775	-0.49468765	-0.48944166	0.13566189	0.15040919	2.0124328	1.9886007	-0.87723362	-0.85426527	-0.47377303	-0.35058248	0.078926235	0.1821873	1.9564818	2.1185956	-0.45697552	-0.42783704	-0.24624968	-0.23844305	0.23986219	0.25775439	2.243305	2.2727766	0.15643932	0.017509794	6.570302	3.0430934	11.610435	6.6146646	2.818404	1.6588919	-1.219412	0.64015943	-0.56521904	0.90837193	-0.393565	-1.2585945	0	0	3.9930258	4.4170513	3.8335502	3.6347482	-2.985889	-1.0069259	3.6137271	4.9767804	14	14	1.0938377	1.1925596	10.724597	2.792654	12	8.1000004	5.6122451	3.4082839	6.25	1.9911112	8.6742935	5.5951948	3.923228	2.2441437	4.2545938	1.2599444	2.8359361	1.2556422	6	3	3	2	0	0	-0.54500002	1.273	0.02461	-0.99233001	1.6756936	1.5429585	-64248.586	-44891.316	-274831.78	-187387.88	-251.58867	-114.00329	-11.20056	-9.2571297	11.20056	9.2571297	-0.92609	-0.34658	3.605309	3.5745182	0	0.45499974	0.34659702	0.69777441	0.69053531	1	6	0	1	4	1	0	0	1.7713014	1.1435173	-1.7713014	-1.1435173	0.16252932	0.25686762	0.18687959	0.31399009	22.994215	0	12.9667	27.728603	0	0	0	0	30.972517	20.648346	44.125496	14.708499	0	0	0	24.509808	0	24.509808	0	0	0	0	0	40.700764	13.566921	23.30262	15.535081	0.2054178	0.54351544	0.36560345	0.55324155	0.36560345	0.20609452	0.79458219	0.45648456	0.63439655	0.44675845	0.42897877	0.25039005	35.960915	76.748222	64.00338	78.12162	64.00338	29.102001	139.10139	64.458847	111.05893	63.085449	75.098015	35.356846	0.5	0.40000001	1	0.66666669	1.1672437	2.0402913	-59183.902	-41581.129	-270227.19	-184630.39	-255.15875	-112.35474	-11.26601	-9.3831501	11.26601	9.3831501	-0.97039002	-0.57612002	986.84802	630.51788	417.15067	214.55222	639.73016	427.45859	916.81519	619.02496	359.41699	249.78767	465.11328	367.12866	162.31772	13.601581	175.06232	141.20706	175.06232	141.20706	3	3	0	0	2.3807609	2.1365707	0	1	0	0.69999999	-0.44330001	1.0904	0	25.385227	23.236393	7.7454643	71.586647	0	76.155678	25.385227	0	27.047791	3.185575	0	0	0	17.643185	70.572739	18.868406	0	0	5.2434282	3.56074	3.5066099	71.586647	23.862217	0	25.385227	76.155678	25.385227	3.185575	8.4290028	0	0	36.511589	70.572739	23.236393	7.7454643	0	0	1.9467249	1.9955703	1.4301785	1.4570894	0.76997662	0.264063	111.9	57.529999	0.61674827	0.72192812	4.4594316	4.321928	2.5064921	2.1508632	6.8707986	6.3392239	175.06232	141.20706	183.67255	171.52238	136.625	123.75	170.61348	146.84282	0	0	0	0	33.825527	73.901039	44.125496	14.708499	81.401527	40.700764	0.94215548	4.1316624	0.028355947	0.12891091	3.1534598	3.0399685	2.873714	2.3863378	2.2584941	1.3811328	1.4402676	0.76460892	0.79505074	0.37496516	0.35476294	0.10444269	0.091629967	0.003713427	0.022747569	0	222.625	369.625	120.625	202.75	85.5	151.75	66.625	131.625	47.5	114	34.375	93.375	16.625	50.625	5.375	21	6.5954528	0.5	6.6520672	0.5	0.5	0.70710677	0.70710677	0.5	8.0622578	0.5	7.5828753	0.70710677	-1.8011436	-2.1349969	-1.7799757	-2.1030979	-1.7324468	-2.0548558	-6.6392655	-5.5056005	-6.629272	-5.1245027	-6.5677686	-5.0873437	1.1951046	1.1524351	319.125	216.375	445.625	266	360.125	181.875	174	79.125	79.375	29	30	7.75	7.5	0.375	1.875	0	0.95175439	0.19686985	0.45403376	0.05887939	0.48148394	1.4700758	0.44644794	1.4189216	0.43213707	1.5765135	0.50404304	1.8721858	0.58622748	2.0826175	0.73445994	1.9935706	1.1762784	1.0258491	1.7639116	0.1923407	0.13036542	0.5624491	0.18297911	1.5517383	0.26332098	2.2290576	0.41619036	2.5174792	0.55330914	2.5570891	1.1712043	3.3663187	2.1106722	4.9499621	2.2756336	0	1.2292969	1.2391664	291.73178	265.80368	358.625	329.375	883.375	701.75	661.375	412.75	409.375	210.5	185.75	85.375	81.375	29.875	30.25	7.75	7.5	0.375	1.875	0	564.25	485.375	215.75	146.75	49.25	28.625	11.75	6.25	2	0.875	0.25	0	0	0	174.108	138.12199	211	114	12	12	50	46
Trans-Aconitic acid	3-hydroxybenzoic acid	Yes	OP	O=C(O)/C(=C/C(=O)O)/CC(=O)O	O=C(O)c1cc(O)ccc1	2.0453002	2.8390241	-63985.156	-44746.445	-275420.91	-185038.89	-259.85785	-111.17833	-11.34053	-9.5076303	11.34053	9.5076303	-1.35823	-0.58082002	19.372759	18.726757	321.73376	299.6662	321.73376	299.6662	0	1	0	1	2	0	4	0	6	3	0	6	18	16	6	3	12	6	12	10	3	6	28.529325	24.083853	1.5849625	1.5052408	6	7	0	0	0	6	6	0	0	0	6	3	0	0	0	3.9197996	2.3725212	-2.2422411	-2.1706212	-0.5613867	-0.63017851	0.53741032	0.6902262	2.3836627	2.1850998	-2.3178949	-2.1028779	-0.5392409	-0.55156702	0.49192664	0.75999343	2.3437243	2.3307672	-2.0173466	-1.8625317	-0.35454729	-0.46554083	0.66780323	0.82842892	2.6125028	2.4875474	9.4332418	7.517242	4	1	0.36363637	0.1	0	6	17	16	4	1	11	10	2	1	4	1	0.36363637	0.1	13	9	0	0	9.7236147	7.5604777	5.8508425	5.1120768	3.284457	3.809401	3.7236147	4.5604777	5.430428	4.6983771	2.8176498	2.7227049	1.5344571	2.0713673	1.9663265	2.9663265	0	0	0	0	1.2743495	1.0994786	0.94792604	0.80527097	6	5	-24.221611	2.8016026	7.2038841	5.4474435	-73.703773	-19.48101	-69.147896	-14.115073	0.00013646	5.48E-15	0	0	1.62E+10	9.16E+09	-4.9293208	-3.4495621	1.62E+10	9.16E+09	-25.53043	-14.33236	2.0414343	3.3937416	35.554096	11.861645	35.680828	8.075491	4.5558786	5.3659377	-0.70500696	-0.76410663	-0.49468765	-0.49608746	0.13566189	0.1732516	2.0124328	1.9832846	-0.87723362	-0.85417759	-0.47377303	-0.40398043	0.078926235	0.19417298	1.9564818	2.1149628	-0.45697552	-0.4296048	-0.24624968	-0.24104726	0.23986219	0.27034467	2.243305	2.269201	0.15643932	0	6.570302	3.1215293	11.610435	6.6013584	2.818404	1.8601425	-1.219412	0.6070686	-0.56521904	0.87450016	-0.393565	-1.2297851	0	0	3.9930258	4.4001555	3.8335502	3.6324797	-2.985889	-0.99912733	3.6137271	4.6395445	14	14	1.0938377	1.0527486	10.724597	3.2449009	12	8.1000004	5.6122451	3.4082839	6.25	2.2857144	8.6742935	5.5951948	3.923228	2.2441437	4.2545938	1.4463648	2.8359361	1.2556422	6	3	3	2	0	0	-0.54500002	1.312	0.02461	-0.99233001	1.6756936	2.723069	-64248.586	-44890.02	-274831.78	-184430.08	-251.58867	-112.70806	-11.20056	-9.2323599	11.20056	9.2323599	-0.92609	-0.60861999	3.605309	3.5707798	0	0.45499974	0.26277322	0.69777441	0.73722678	1	6	0	1	4	1	0	0	1.7713014	1.1050156	-1.7713014	-1.1050156	0.16252932	0.26363117	0.18687959	0.32561678	22.994215	2.2085397	12.9667	25.520063	0	0	0	0	30.972517	20.648346	44.125496	14.708499	0	0	0	36.764713	0	12.254904	0	0	0	0	0	40.700764	13.566921	23.30262	15.535081	0.2054178	0.54351544	0.36560345	0.55324155	0.36560345	0.20609452	0.79458219	0.45648456	0.63439655	0.44675845	0.42897877	0.25039005	35.960915	76.748222	64.00338	78.12162	64.00338	29.102001	139.10139	64.458847	111.05893	63.085449	75.098015	35.356846	0.5	0.40000001	1	0.66666669	1.1672437	2.7731206	-59183.902	-41579.406	-270227.19	-180683.84	-255.15875	-110.63077	-11.26601	-9.5241804	11.26601	9.5241804	-0.97039002	-0.59915	986.84802	723.80609	417.15067	190.19685	639.73016	533.60925	916.81519	723.80609	359.41699	208.28195	465.11328	515.52417	162.31772	0	175.06232	141.20706	175.06232	141.20706	3	3	0	0	2.3807609	2.2891786	0	1	0	0	-0.44330001	1.0904	0	25.385227	23.236393	7.7454643	71.586647	0	76.155678	25.385227	0	27.047791	3.185575	0	0	0	17.643185	70.572739	18.868406	0	0	5.2434282	3.56074	3.5066099	71.586647	23.862217	0	25.385227	76.155678	25.385227	3.185575	8.4290028	0	0	36.511589	70.572739	23.236393	7.7454643	0	0	1.9467249	2.1080084	1.4301785	1.4566977	0.76997662	0	111.9	57.529999	0.61674827	0.72192812	4.4594316	4.321928	2.5064921	2.2245147	6.8707986	6.3255587	175.06232	141.20706	183.67255	171.52238	136.625	125.625	170.61348	149.19888	0	0	0	0	33.825527	73.901039	44.125496	14.708499	81.401527	40.700764	0.94215548	3.5663154	0.028355947	0.13785452	3.1534598	3.062412	2.873714	2.5383334	2.2584941	1.494061	1.4402676	0.70181119	0.79505074	0.34213299	0.35476294	0.10855518	0.091629967	0.005017896	0.022747569	0	222.625	377.75	120.625	215	85.5	155	66.625	130.5	47.5	110.5	34.375	90.875	16.625	56.125	5.375	29.125	6.5954528	0.5	6.6520672	6.5	0.5	6.5192022	0.70710677	0.5	8.0622578	0.5	7.5828753	0.70710677	-1.8011436	-2.0596762	-1.7799757	-2.0423212	-1.7324468	-2.0259612	-6.6392655	-5.46488	-6.629272	-5.2530823	-6.5677686	-5.2429376	1.1951046	1.1661102	319.125	213	445.625	269.25	360.125	182.5	174	68.875	79.375	28	30	7.875	7.5	0.5	1.875	0	0.95175439	0.1967742	0.45403376	0.062260535	0.48148394	1.049677	0.44644794	0.97983366	0.43213707	1.0842074	0.50404304	1.2758275	0.58622748	1.4623747	0.73445994	1.4710184	1.1762784	0.8534463	1.7639116	0.56801653	0.13036542	0.44627661	0.18297911	1.108584	0.26332098	1.7599983	0.41619036	2.2664952	0.55330914	2.4883437	1.1712043	3.1609869	2.1106722	5.3158832	2.2756336	0	1.2292969	1.2267995	291.73178	269.90964	358.625	331.125	883.375	721.125	661.375	435.125	409.375	210.125	185.75	76.5	81.375	30.5	30.25	8.125	7.5	0.5	1.875	0	564.25	508.125	215.75	165.875	49.25	27.625	11.75	7.625	2	2.5	0.25	0.25	0	0	174.108	138.12199	211	117	12	11	50	46
Trans-Aconitic acid	4-hydroxybenzoic acid	No	OP	O=C(O)/C(=C/C(=O)O)/CC(=O)O	O=C(O)c1ccc(O)cc1	2.0453002	1.9462641	-63985.156	-44748.18	-275420.91	-184306.38	-259.85785	-112.91412	-11.34053	-9.60781	11.34053	9.60781	-1.35823	-0.48146999	19.372759	18.726757	321.73376	301.81879	321.73376	301.81879	0	1	0	1	2	0	4	0	6	3	0	6	18	16	6	3	12	6	12	10	3	6	28.529325	24.083853	1.5849625	1.5052408	6	7	0	0	0	6	6	0	0	0	6	3	0	0	0	3.9197996	2.3101141	-2.2422411	-2.1704814	-0.5613867	-0.64125836	0.53741032	0.70453465	2.3836627	2.1825616	-2.3178949	-2.103312	-0.5392409	-0.53807992	0.49192664	0.80591482	2.3437243	2.3302937	-2.0173466	-1.8619499	-0.35454729	-0.49986199	0.66780323	0.85431087	2.6125028	2.4863067	9.4332418	7.517242	4	1	0.36363637	0.1	0	6	17	16	4	1	11	10	2	1	4	1	0.36363637	0.1	13	9	0	0	9.7236147	7.5604777	5.8508425	5.1120768	3.284457	3.809401	3.7236147	4.5604777	5.430428	4.6983771	2.8176498	2.7227049	1.5344571	2.0713673	1.9663265	2.9663265	0	0	0	0	1.2743495	1.0983857	0.94792604	0.80527097	6	6	-24.221611	6.2560349	7.2038841	5.5695858	-73.703773	-16.003515	-69.147896	-10.624135	0.00013646	7.13E-14	0	0	1.62E+10	1.45E+09	-4.9293208	-2.6427453	1.62E+10	1.45E+09	-25.53043	-14.307468	2.0414343	3.3848412	35.554096	11.998507	35.680828	7.9257431	4.5558786	5.3793807	-0.70500696	-0.76520085	-0.49468765	-0.49077448	0.13566189	0.15806064	2.0124328	1.9810377	-0.87723362	-0.85407144	-0.47377303	-0.3547875	0.078926235	0.16445385	1.9564818	2.1131144	-0.45697552	-0.4296844	-0.24624968	-0.23703328	0.23986219	0.25962123	2.243305	2.2674515	0.15643932	0	6.570302	3.1222901	11.610435	6.7117357	2.818404	1.9519131	-1.219412	0.58162862	-0.56521904	0.85147381	-0.393565	-1.2127537	0	0	3.9930258	4.4138756	3.8335502	3.6343219	-2.985889	-0.99062496	3.6137271	5.2714386	14	14	1.0938377	1.1828648	10.724597	2.3891377	12	8.1000004	5.6122451	3.4082839	6.25	2.2857144	8.6742935	5.5951948	3.923228	2.2441437	4.2545938	1.4463648	2.8359361	1.2556422	6	3	3	2	0	0	-0.54500002	1.275	0.02461	-0.99233001	1.6756936	1.9109356	-64248.586	-44891.781	-274831.78	-183665.55	-251.58867	-114.46594	-11.20056	-9.3487902	11.20056	9.3487902	-0.92609	-0.53271002	3.605309	3.5707798	0	0.45499974	0.17094104	0.69777441	0.82905895	1	6	0	1	4	1	0	0	1.7713014	1.1020565	-1.7713014	-1.1020565	0.16252932	0.26426756	0.18687959	0.32650965	22.994215	2.2085397	12.9667	25.520063	0	0	0	0	30.972517	20.648346	44.125496	14.708499	0	0	0	49.019615	0	0	0	0	0	0	0	40.700764	13.566921	23.30262	15.535081	0.2054178	0.54351544	0.36560345	0.55324155	0.36560345	0.20609452	0.79458219	0.45648456	0.63439655	0.44675845	0.42897877	0.25039005	35.960915	76.748222	64.00338	78.12162	64.00338	29.102001	139.10139	64.458847	111.05893	63.085449	75.098015	35.356846	0.5	0.5	1	1	1.1672437	1.9509354	-59183.902	-41580.711	-270227.19	-179973.73	-255.15875	-111.9367	-11.26601	-9.5935497	11.26601	9.5935497	-0.97039002	-0.49816	986.84802	772.58942	417.15067	132.06725	639.73016	640.52216	916.81519	772.58942	359.41699	231.91406	465.11328	540.67535	162.31772	0	175.06232	141.20706	175.06232	141.20706	3	3	0	0	2.3807609	2.3650644	0	1	0	0.69999999	-0.44330001	1.0904	0	25.385227	23.236393	7.7454643	71.586647	0	76.155678	25.385227	0	27.047791	3.185575	0	0	0	17.643185	70.572739	18.868406	0	0	5.2434282	3.56074	3.5066099	71.586647	23.862217	0	25.385227	76.155678	25.385227	3.185575	8.4290028	0	0	36.511589	70.572739	23.236393	7.7454643	0	0	1.9467249	2.2261798	1.4301785	1.3198532	0.76997662	0	111.9	57.529999	0.61674827	0.72192812	4.4594316	4.321928	2.5064921	2.3442218	6.8707986	6.3056221	175.06232	141.20706	183.67255	171.52238	136.625	125.75	170.61348	149.03252	0	0	0	0	33.825527	73.901039	44.125496	14.708499	81.401527	40.700764	0.94215548	2.4117165	0.028355947	0.15394704	3.1534598	3.1048694	2.873714	2.7387249	2.2584941	1.6164911	1.4402676	0.68607146	0.79505074	0.28325644	0.35476294	0.068641849	0.091629967	0.004217042	0.022747569	0	222.625	368.75	120.625	213.5	85.5	153.625	66.625	125.25	47.5	101.625	34.375	81.25	16.625	55.25	5.375	31	6.5954528	0.5	6.6520672	6.5	0.5	6.5192022	0.70710677	1.118034	8.0622578	1	7.5828753	0.5	-1.8011436	-2.0457997	-1.7799757	-2.0325243	-1.7324468	-2.0230308	-6.6392655	-5.2618818	-6.629272	-5.1788659	-6.5677686	-5.0612154	1.1951046	1.1655921	319.125	221.625	445.625	297.75	360.125	186	174	62.625	79.375	23	30	5.125	7.5	0.5	1.875	0	0.95175439	0.15947925	0.45403376	0.041916169	0.48148394	0.52295333	0.44644794	0.56555277	0.43213707	0.60903949	0.50404304	0.61203992	0.58622748	0.68574673	0.73445994	0.67236489	1.1762784	0.55517715	1.7639116	0.67586619	0.13036542	0.17141619	0.18297911	0.43332669	0.26332098	0.93094522	0.41619036	1.3895357	0.55330914	1.8079216	1.1712043	2.7622209	2.1106722	5.6503105	2.2756336	0	1.2292969	1.2242482	291.73178	268.43005	358.625	328.625	883.375	732.625	661.375	462.625	409.375	214.125	185.75	70	81.375	24.5	30.25	5.25	7.5	0.5	1.875	0	564.25	511	215.75	164.875	49.25	28.125	11.75	7.375	2	1.5	0.25	0.125	0	0	174.108	138.12199	211	120	12	11	50	46
Trans-Aconitic acid	2-fluorobenzoic acid	No	OP	O=C(O)/C(=C/C(=O)O)/CC(=O)O	Fc1c(C(=O)O)cccc1	2.0453002	3.5717735	-63985.156	-48221.813	-275420.91	-191094.77	-259.85785	-109.65884	-11.34053	-9.9384804	11.34053	9.9384804	-1.35823	-0.72428	19.372759	17.814964	321.73376	292.99442	321.73376	292.99442	0	1	0	1	2	0	4	0	6	2	0	6	18	15	6	2	12	4	12	10	3	7	28.529325	25.342234	1.5849625	1.6894822	6	7	0	0	1	6	5	0	0	0	6	2	0	0	0	3.9197996	2.4522195	-2.2422411	-2.1363075	-0.5613867	-0.64855653	0.53741032	0.67737442	2.3836627	2.1923816	-2.3178949	-2.115344	-0.5392409	-0.52190381	0.49192664	0.78134865	2.3437243	2.2570982	-2.0173466	-1.8477132	-0.35454729	-0.46572989	0.66780323	0.83215553	2.6125028	2.4719689	9.4332418	7.6270351	4	1	0.36363637	0.1	0	6	17	15	4	1	11	10	2	1	4	1	0.36363637	0.1	13	8	0	0	9.7236147	7.5604777	5.8508425	5.0428276	3.284457	3.809401	3.7236147	4.5604777	5.430428	4.7152143	2.8176498	2.6940634	1.5344571	2.0773504	1.9663265	2.9831634	0	0	0	0	1.2743495	1.1449479	0.94792604	0.84333068	6	5	-24.221611	9.7888842	7.2038841	5.6225281	-73.703773	-13.546141	-69.147896	-5.9350109	0.00013646	0.000302362	0	0	1.62E+10	1.16E+12	-4.9293208	-2.1986952	1.62E+10	1.16E+12	-25.53043	-9.9654894	2.0414343	3.0358975	35.554096	13.035922	35.680828	7.0651665	4.5558786	7.6111298	-0.70500696	-0.73418385	-0.49468765	-0.45513391	0.13566189	0.098670796	2.0124328	1.9634243	-0.87723362	-0.85425341	-0.47377303	-0.30614787	0.078926235	0.22882183	1.9564818	2.0450544	-0.45697552	-0.40479973	-0.24624968	-0.22427261	0.23986219	0.21918669	2.243305	2.2342744	0.15643932	4.38E-08	6.570302	2.5859711	11.610435	4.9909692	2.818404	2.0728431	-1.219412	1.258094	-0.56521904	1.5438982	-0.393565	-1.7199037	0	0	3.9930258	4.3627906	3.8335502	3.4875305	-2.985889	-0.99850035	3.6137271	4.1766448	14	14	1.0938377	1.0113137	10.724597	3.8765707	12	8.1000004	5.6122451	3.4082839	6.25	1.9911112	8.6742935	5.4760385	3.923228	2.1897676	4.2545938	1.2263077	2.8359361	1.1991251	6	2	3	1	0	0	-0.54500002	1.734	0.02461	-1.64926	1.6756936	3.7041655	-64248.586	-48182.938	-274831.78	-190225.47	-251.58867	-110.5838	-11.20056	-9.8157701	11.20056	9.8157701	-0.92609	-0.76341999	3.605309	3.5022712	0	0.45499974	0.35098252	0.69777441	0.64901757	1	6	0	1	4	1	0	0	1.7713014	0.98304206	-1.7713014	-0.98304206	0.16252932	0.29909348	0.18687959	0.33306968	22.994215	0	12.9667	19.270084	0	9.0208454	0	0	30.972517	10.324173	44.125496	14.708499	0	0	0	24.509808	0	24.509808	0	0	0	0	11.908636	40.700764	13.566921	23.30262	7.7675405	0.2054178	0.5701943	0.36560345	0.60671842	0.36560345	0.24518032	0.79458219	0.4298057	0.63439655	0.39328158	0.42897877	0.18462536	35.960915	77.310547	64.00338	82.262711	64.00338	33.243095	139.10139	58.275768	111.05893	53.323601	75.098015	25.032671	0.5	0.40000001	1	0.66666669	1.1672437	3.5102615	-59183.902	-44598.461	-270227.19	-184929.5	-255.15875	-106.93041	-11.26601	-10.14955	11.26601	10.14955	-0.97039002	-0.79751003	986.84802	639.79236	417.15067	224.55592	639.73016	415.23648	916.81519	639.79236	359.41699	248.80649	465.11328	388.52008	162.31772	2.4658139	175.06232	135.58632	175.06232	135.58632	3	3	0	0	2.3807609	2.1368809	0	1	0	0.69999999	-0.44330001	1.5239	0	0	23.236393	7.7454643	71.586647	9.1210184	76.155678	25.385227	0	27.047791	3.185575	0	0	0	17.643185	70.572739	18.868406	0	0	14.960114	3.56074	3.3359301	71.586647	23.862217	0	14.960114	76.155678	34.506245	3.185575	3.185575	0	0	36.511589	70.572739	23.236393	7.7454643	0	0	1.9467249	2.0368905	1.4301785	1.3882616	0.76997662	0.000426387	111.9	37.299999	0.61674827	0.72192812	4.4594316	4.321928	2.5064921	2.1508632	6.8707986	6.3392239	175.06232	135.58632	183.67255	166.14241	136.625	122.375	170.61348	145.16074	0	0	0	0	33.825527	86.372002	44.125496	14.708499	81.401527	27.133842	0.94215548	5.1482549	0.028355947	0.18801424	3.1534598	3.005841	2.873714	2.3081424	2.2584941	1.4474674	1.4402676	0.71343935	0.79505074	0.24446034	0.35476294	0.061988842	0.091629967	0.00883751	0.022747569	0	222.625	364.125	120.625	197.875	85.5	147.5	66.625	127.75	47.5	110.625	34.375	87.5	16.625	43.875	5.375	21.75	6.5954528	0.5	6.6520672	6.5192022	0.5	6.5383482	0.70710677	1.118034	8.0622578	0.70710677	7.5828753	0.5	-1.8011436	-2.025424	-1.7799757	-2.0213542	-1.7324468	-2.0208437	-6.6392655	-5.3025527	-6.629272	-5.250453	-6.5677686	-5.1961884	1.1951046	1.1511935	319.125	192.75	445.625	256.875	360.125	178.25	174	66	79.375	19.5	30	4.625	7.5	0.75	1.875	0	0.95175439	0.13559322	0.45403376	0.036203522	0.48148394	1.5293995	0.44644794	1.4493333	0.43213707	1.6374543	0.50404304	1.9597934	0.58622748	2.1422534	0.73445994	2.0369756	1.1762784	0.94104624	1.7639116	0.77318722	0.13036542	0.54732639	0.18297911	1.6216826	0.26332098	2.2356074	0.41619036	2.8066139	0.55330914	3.5671251	1.1712043	4.6777091	2.1106722	5.0500412	2.2756336	0	1.2292969	1.2318112	291.73178	261.80963	358.625	322.5	883.375	662.25	661.375	380.875	409.375	194.125	185.75	69.625	81.375	20	30.25	4.625	7.5	0.75	1.875	0	564.25	469.5	215.75	124	49.25	15.875	11.75	3.625	2	0.5	0.25	0	0	0	174.108	140.11299	211	114	12	12	50	46
Trans-Aconitic acid	3-fluorobenzoic acid	No	OP	O=C(O)/C(=C/C(=O)O)/CC(=O)O	Fc1cc(C(=O)O)ccc1	2.0453002	2.7588096	-63985.156	-48224.105	-275420.91	-187610.88	-259.85785	-111.95262	-11.34053	-9.9506302	11.34053	9.9506302	-1.35823	-0.75435001	19.372759	17.814964	321.73376	296.91403	321.73376	296.91403	0	1	0	1	2	0	4	0	6	2	0	6	18	15	6	2	12	4	12	10	3	7	28.529325	25.342234	1.5849625	1.6894822	6	7	0	0	1	6	5	0	0	0	6	2	0	0	0	3.9197996	2.3725212	-2.2422411	-2.1381588	-0.5613867	-0.65131921	0.53741032	0.67745996	2.3836627	2.1840715	-2.3178949	-2.1111095	-0.5392409	-0.52545899	0.49192664	0.79445976	2.3437243	2.2575018	-2.0173466	-1.8475949	-0.35454729	-0.4656294	0.66780323	0.83216125	2.6125028	2.4722297	9.4332418	7.6270351	4	1	0.36363637	0.1	0	6	17	15	4	1	11	10	2	1	4	1	0.36363637	0.1	13	8	0	0	9.7236147	7.5604777	5.8508425	5.0428276	3.284457	3.809401	3.7236147	4.5604777	5.430428	4.6983771	2.8176498	2.6880803	1.5344571	2.0713673	1.9663265	2.9663265	0	0	0	0	1.2743495	1.1472917	0.94792604	0.84333068	6	5	-24.221611	7.71557	7.2038841	5.5147858	-73.703773	-14.059291	-69.147896	-8.6335773	0.00013646	0.000625788	0	0	1.62E+10	7.35E+09	-4.9293208	-2.6109505	1.62E+10	7.35E+09	-25.53043	-8.1731081	2.0414343	2.8957577	35.554096	10.782965	35.680828	7.9379778	4.5558786	5.4257135	-0.70500696	-0.72163403	-0.49468765	-0.46268457	0.13566189	0.10673767	2.0124328	1.9602948	-0.87723362	-0.85412097	-0.47377303	-0.30538699	0.078926235	0.24338162	1.9564818	2.0452645	-0.45697552	-0.40541816	-0.24624968	-0.22428694	0.23986219	0.21918418	2.243305	2.2343802	0.15643932	1.13E-07	6.570302	2.6463332	11.610435	5.2190413	2.818404	2.3515117	-1.219412	1.1821883	-0.56521904	1.4543204	-0.393565	-1.6537409	0	0	3.9930258	4.3519249	3.8335502	3.4860716	-2.985889	-0.99716264	3.6137271	4.4541459	14	14	1.0938377	1.0196649	10.724597	3.4964387	12	8.1000004	5.6122451	3.4082839	6.25	2.2857144	8.6742935	5.4760385	3.923228	2.1897676	4.2545938	1.4077512	2.8359361	1.1991251	6	2	3	1	0	0	-0.54500002	1.773	0.02461	-1.64926	1.6756936	2.5570166	-64248.586	-48185.258	-274831.78	-186910.69	-251.58867	-112.90647	-11.20056	-9.8275404	11.20056	9.8275404	-0.92609	-0.65065002	3.605309	3.4985328	0	0.45499974	0.25354403	0.69777441	0.74645615	1	6	0	1	4	1	0	0	1.7713014	0.93940121	-1.7713014	-0.93940121	0.16252932	0.31011641	0.18687959	0.34861428	22.994215	2.2085397	12.9667	17.061544	0	9.0208454	0	0	30.972517	10.324173	44.125496	14.708499	0	0	0	36.764713	0	12.254904	0	0	0	0	11.908636	40.700764	13.566921	23.30262	7.7675405	0.2054178	0.5701943	0.36560345	0.60671842	0.36560345	0.24518032	0.79458219	0.4298057	0.63439655	0.39328158	0.42897877	0.18462536	35.960915	77.310547	64.00338	82.262711	64.00338	33.243095	139.10139	58.275768	111.05893	53.323601	75.098015	25.032671	0.5	0.40000001	1	0.66666669	1.1672437	2.734513	-59183.902	-44600.344	-270227.19	-181687.03	-255.15875	-108.81251	-11.26601	-10.16468	11.26601	10.16468	-0.97039002	-0.82251	986.84802	743.23785	417.15067	188.4435	639.73016	554.79443	916.81519	743.23779	359.41699	343.15234	465.11328	398.17014	162.31772	1.9153807	175.06232	135.58632	175.06232	135.58632	3	3	0	0	2.3807609	2.3031631	0	1	0	0	-0.44330001	1.5239	0	0	23.236393	7.7454643	71.586647	9.1210184	76.155678	25.385227	0	27.047791	3.185575	0	0	0	17.643185	70.572739	18.868406	0	0	14.960114	3.56074	3.3359301	71.586647	23.862217	0	14.960114	76.155678	34.506245	3.185575	3.185575	0	0	36.511589	70.572739	23.236393	7.7454643	0	0	1.9467249	2.0484056	1.4301785	1.3794743	0.76997662	0.000688231	111.9	37.299999	0.61674827	0.72192812	4.4594316	4.321928	2.5064921	2.2245147	6.8707986	6.3255587	175.06232	135.58632	183.67255	166.14241	136.625	122.125	170.61348	146.39922	0	0	0	0	33.825527	86.372002	44.125496	14.708499	81.401527	27.133842	0.94215548	4.8538713	0.028355947	0.17197098	3.1534598	3.0586987	2.873714	2.540555	2.2584941	1.7358768	1.4402676	0.68097872	0.79505074	0.22886795	0.35476294	0.065369934	0.091629967	0.000932172	0.022747569	0	222.625	337.125	120.625	185	85.5	133.125	66.625	111.875	47.5	92	34.375	73.5	16.625	41.125	5.375	23.625	6.5954528	0.5	6.6520672	6.5	0.5	6.5192022	0.70710677	0.5	8.0622578	1	7.5828753	1.118034	-1.8011436	-2.0117712	-1.7799757	-2.0055261	-1.7324468	-2.0019245	-6.6392655	-5.2233052	-6.629272	-4.9830217	-6.5677686	-4.9325185	1.1951046	1.1562792	319.125	221.625	445.625	309.375	360.125	207.75	174	63.625	79.375	17.75	30	5.125	7.5	0.125	1.875	0	0.95175439	0.14178404	0.45403376	0.046927374	0.48148394	1.2022094	0.44644794	1.1247599	0.43213707	1.3050123	0.50404304	1.5460664	0.58622748	1.6596867	0.73445994	1.5717483	1.1762784	0.84843987	1.7639116	0.82332677	0.13036542	0.56060904	0.18297911	1.1239061	0.26332098	1.5259557	0.41619036	2.6362422	0.55330914	4.0091686	1.1712043	4.8239865	2.1106722	5.6107435	2.2756336	0	1.2292969	1.2286075	291.73178	263.91666	358.625	324.25	883.375	693	661.375	436.25	409.375	221.625	185.75	67.625	81.375	18.875	30.25	5.25	7.5	0.125	1.875	0	564.25	471.375	215.75	126.875	49.25	13.875	11.75	4	2	1.125	0.25	0.125	0	0	174.108	140.11299	211	117	12	11	50	46
Trans-Aconitic acid	4-fluorobenzoic acid	No	OP	O=C(O)/C(=C/C(=O)O)/CC(=O)O	Fc1ccc(C(=O)O)cc1	2.0453002	1.2798125	-63985.156	-48225.148	-275420.91	-186939	-259.85785	-112.99735	-11.34053	-10.03742	11.34053	10.03742	-1.35823	-0.77661997	19.372759	17.814964	321.73376	296.60992	321.73376	296.60992	0	1	0	1	2	0	4	0	6	2	0	6	18	15	6	2	12	4	12	10	3	7	28.529325	25.342234	1.5849625	1.6894822	6	7	0	0	1	6	5	0	0	0	6	2	0	0	0	3.9197996	2.3101141	-2.2422411	-2.1387479	-0.5613867	-0.64731956	0.53741032	0.68122798	2.3836627	2.1815917	-2.3178949	-2.1100173	-0.5392409	-0.53844631	0.49192664	0.8084963	2.3437243	2.2576365	-2.0173466	-1.8475577	-0.35454729	-0.46555173	0.66780323	0.83218861	2.6125028	2.472306	9.4332418	7.6270351	4	1	0.36363637	0.1	0	6	17	15	4	1	11	10	2	1	4	1	0.36363637	0.1	13	8	0	0	9.7236147	7.5604777	5.8508425	5.0428276	3.284457	3.809401	3.7236147	4.5604777	5.430428	4.6983771	2.8176498	2.6880803	1.5344571	2.0713673	1.9663265	2.9663265	0	0	0	0	1.2743495	1.154381	0.94792604	0.84333068	6	6	-24.221611	13.501907	7.2038841	5.5992026	-73.703773	-8.1875992	-69.147896	-2.7631946	0.00013646	7.51E-05	0	0	1.62E+10	1.95E+10	-4.9293208	-2.413111	1.62E+10	1.95E+10	-25.53043	-8.1007566	2.0414343	2.9608829	35.554096	10.824347	35.680828	7.7049408	4.5558786	5.4244051	-0.70500696	-0.70597446	-0.49468765	-0.44709918	0.13566189	0.11224816	2.0124328	1.959313	-0.87723362	-0.85415035	-0.47377303	-0.31214628	0.078926235	0.22895479	1.9564818	2.0453751	-0.45697552	-0.40573141	-0.24624968	-0.22442247	0.23986219	0.21901943	2.243305	2.2344239	0.15643932	1.48E-08	6.570302	2.6693251	11.610435	5.285675	2.818404	2.4476423	-1.219412	1.151463	-0.56521904	1.4324014	-0.393565	-1.6386769	0	0	3.9930258	4.3606024	3.8335502	3.4872365	-2.985889	-0.9959709	3.6137271	4.6069608	14	14	1.0938377	1.0265855	10.724597	3.2873797	12	8.1000004	5.6122451	3.4082839	6.25	2.2857144	8.6742935	5.4760385	3.923228	2.1897676	4.2545938	1.4077512	2.8359361	1.1991251	6	2	3	1	0	0	-0.54500002	1.7359999	0.02461	-1.64926	1.6756936	1.2538329	-64248.586	-48184.191	-274831.78	-186299.98	-251.58867	-111.83905	-11.20056	-9.9239998	11.20056	9.9239998	-0.92609	-0.90851998	3.605309	3.4985328	0	0.45499974	0.16581666	0.69777441	0.83418334	1	6	0	1	4	1	0	0	1.7713014	0.93617487	-1.7713014	-0.93617487	0.16252932	0.31109351	0.18687959	0.34981659	22.994215	2.2085397	12.9667	17.061544	0	9.0208454	0	0	30.972517	10.324173	44.125496	14.708499	0	0	0	49.019615	0	0	0	0	0	0	11.908636	40.700764	13.566921	23.30262	7.7675405	0.2054178	0.5701943	0.36560345	0.60671842	0.36560345	0.24518032	0.79458219	0.4298057	0.63439655	0.39328158	0.42897877	0.18462536	35.960915	77.310547	64.00338	82.262711	64.00338	33.243095	139.10139	58.275768	111.05893	53.323601	75.098015	25.032671	0.5	0.5	1	1	1.1672437	1.2300187	-59183.902	-44600.992	-270227.19	-181037.22	-255.15875	-109.4613	-11.26601	-10.21745	11.26601	10.21745	-0.97039002	-0.82739002	986.84802	793.34906	417.15067	131.55049	639.73016	661.79858	916.81519	793.34906	359.41699	654.57642	465.11328	137.09248	162.31772	1.6801511	175.06232	135.58632	175.06232	135.58632	3	3	0	0	2.3807609	2.3795397	0	1	0	0.69999999	-0.44330001	1.5239	0	0	23.236393	7.7454643	71.586647	9.1210184	76.155678	25.385227	0	27.047791	3.185575	0	0	0	17.643185	70.572739	18.868406	0	0	14.960114	3.56074	3.3359301	71.586647	23.862217	0	14.960114	76.155678	34.506245	3.185575	3.185575	0	0	36.511589	70.572739	23.236393	7.7454643	0	0	1.9467249	2.062712	1.4301785	1.3615068	0.76997662	0.000251138	111.9	37.299999	0.61674827	0.72192812	4.4594316	4.321928	2.5064921	2.3442218	6.8707986	6.3056221	175.06232	135.58632	183.67255	166.14241	136.625	121.375	170.61348	146.41153	0	0	0	0	33.825527	86.372002	44.125496	14.708499	81.401527	27.133842	0.94215548	4.5199099	0.028355947	0.18479002	3.1534598	3.0801761	2.873714	2.6882861	2.2584941	1.8111663	1.4402676	0.62099952	0.79505074	0.21466331	0.35476294	0.059320621	0.091629967	0.002844139	0.022747569	0	222.625	333.5	120.625	187.875	85.5	133.125	66.625	108	47.5	86	34.375	66.25	16.625	42.375	5.375	23.875	6.5954528	0.5	6.6520672	6.5	0.5	6.5192022	0.70710677	1.118034	8.0622578	0.70710677	7.5828753	0.5	-1.8011436	-2.0114191	-1.7799757	-2.0016785	-1.7324468	-1.9963641	-6.6392655	-5.1852365	-6.629272	-5.075253	-6.5677686	-5.0715823	1.1951046	1.1588001	319.125	226.875	445.625	324.625	360.125	209.125	174	54.625	79.375	15.875	30	4.375	7.5	0.375	1.875	0	0.95175439	0.12769952	0.45403376	0.041666668	0.48148394	0.1317993	0.44644794	0.10576729	0.43213707	0.16802034	0.50404304	0.12198638	0.58622748	0.1343191	0.73445994	0.21387638	1.1762784	0.53024578	1.7639116	0.9152056	0.13036542	0.52898407	0.18297911	0.60130906	0.26332098	0.93889904	0.41619036	2.8003414	0.55330914	4.4373584	1.1712043	5.1800461	2.1106722	5.7185602	2.2756336	0	1.2292969	1.2230924	291.73178	263.26709	358.625	322	883.375	701.25	661.375	453.625	409.375	223	185.75	58.375	81.375	17	30.25	4.5	7.5	0.375	1.875	0	564.25	474.375	215.75	129	49.25	13.875	11.75	3.75	2	1.125	0.25	0.125	0	0	174.108	140.11299	211	120	12	11	50	46
Trans-Aconitic acid	2-aminobenzoic acid	No	OP	O=C(O)/C(=C/C(=O)O)/CC(=O)O	O=C(O)c1c(N)cccc1	2.0453002	1.8702676	-63985.156	-42454.48	-275420.91	-185919.45	-259.85785	-72.664513	-11.34053	-8.6809797	11.34053	8.6809797	-1.35823	-0.24627	19.372759	19.691551	321.73376	305.10773	321.73376	305.10773	0	1	0	1	2	0	4	0	6	2	0	6	18	17	6	3	12	5	12	10	3	6	28.529325	28.183899	1.5849625	1.6578765	6	7	0	0	0	6	7	0	0	1	6	2	0	0	0	3.9197996	2.4522195	-2.2422411	-2.2257819	-0.5613867	-0.59424585	0.53741032	0.65435815	2.3836627	2.2051375	-2.3178949	-2.3451076	-0.5392409	-0.50715613	0.49192664	0.72391689	2.3437243	2.3097734	-2.0173466	-1.8886629	-0.35454729	-0.43132955	0.66780323	0.78920317	2.6125028	2.5302718	9.4332418	7.950449	4	1	0.36363637	0.1	0	6	17	17	4	1	11	10	2	2	4	1	0.36363637	0.1	13	10	0	0	9.7236147	7.5604777	5.8508425	5.2422132	3.284457	3.809401	3.7236147	4.5604777	5.430428	4.7152143	2.8176498	2.7937562	1.5344571	2.0773504	1.9663265	2.9831634	0	0	0	0	1.2743495	1.0713906	0.94792604	0.77186263	6	5	-24.221611	11.882461	7.2038841	5.2541871	-73.703773	-12.142561	-69.147896	-7.1354923	0.00013646	7.66E-05	0	0	1.62E+10	1.76E+12	-4.9293208	-1.5653607	1.62E+10	1.76E+12	-25.53043	-13.181899	2.0414343	4.1367579	35.554096	15.999376	35.680828	9.6269312	4.5558786	5.0070691	-0.70500696	-0.80815661	-0.49468765	-0.44099873	0.13566189	0.11981144	2.0124328	2.0233982	-0.87723362	-1.3344121	-0.47377303	-0.31003183	0.078926235	0.18864295	1.9564818	2.1306241	-0.45697552	-0.40645686	-0.24624968	-0.22021709	0.23986219	0.22727992	2.243305	2.3249345	0.15643932	0.018886067	6.570302	3.1770711	11.610435	7.2799649	2.818404	1.1760571	-1.219412	0.36359277	-0.56521904	0.62380129	-0.393565	-1.1724628	0	0	3.9930258	4.4804263	3.8335502	3.7950916	-2.985889	-0.98924792	3.6137271	5.0361872	14	14	1.0938377	1.061231	10.724597	2.7022099	12	8.1000004	5.6122451	3.4082839	6.25	1.9911112	8.6742935	5.2554688	3.923228	2.0894046	4.2545938	1.1643749	2.8359361	1.09808	6	3	3	3	0	0	-0.54500002	0.90899998	0.02461	-1.07516	1.6756936	1.8446927	-64248.586	-42564.742	-274831.78	-184861.63	-251.58867	-66.260918	-11.20056	-9.1402903	11.20056	9.1402903	-0.92609	-0.21468	3.605309	3.7460229	0	0.45499974	0.35185105	0.69777441	0.68967968	1	6	0	1	4	1	0	0	1.7713014	1.1003499	-1.7713014	-1.1003499	0.16252932	0.26604795	0.18687959	0.29758841	22.994215	6.6995511	12.9667	19.270084	0	17.238026	0	0	30.972517	10.324173	44.125496	14.708499	0	0	0	24.509808	0	24.509808	0	0	0	0	0	40.700764	13.566921	23.30262	14.418659	0.2054178	0.63497496	0.36560345	0.53017259	0.36560345	0.19267774	0.79458219	0.36502501	0.63439655	0.46982741	0.42897877	0.17234728	35.960915	92.22728	64.00338	77.005196	64.00338	27.98558	139.10139	53.018253	111.05893	68.240334	75.098015	25.032671	0.5	0.40000001	1	0.66666669	1.1672437	1.567044	-59183.902	-38905.734	-270227.19	-180499.42	-255.15875	-67.67437	-11.26601	-8.8607302	11.26601	8.8607302	-0.97039002	-0.31031001	986.84802	637.51495	417.15067	219.74718	639.73016	430.73666	916.81519	624.54602	359.41699	270.51535	465.11328	351.68195	162.31772	15.31763	175.06232	145.24553	175.06232	145.24553	3	3	0	0	2.3807609	2.1560869	0	1	0	0.69999999	-0.44330001	0.96700001	0	32.897186	23.236393	7.7454643	71.586647	0	76.155678	25.385227	0	27.047791	3.185575	0	0	0	17.643185	70.572739	18.868406	0	0	2.7567475	3.56074	3.7813699	71.586647	23.862217	0	0	76.155678	25.385227	3.185575	3.185575	0	2.7567475	36.511589	103.46992	23.236393	7.7454643	0	0	1.9467249	1.9412261	1.4301785	1.6122683	0.76997662	0.26677608	111.9	63.32	0.61674827	0.72192812	4.4594316	4.321928	2.5064921	2.1508632	6.8707986	6.3392239	175.06232	145.24553	183.67255	177.67151	136.625	128	170.61348	152.8701	0	0	0	17.742489	33.825527	72.142067	44.125496	14.708499	81.401527	44.876331	0.94215548	4.5642428	0.028355947	0.1270265	3.1534598	3.0349832	2.873714	2.4157138	2.2584941	1.4106352	1.4402676	0.73106235	0.79505074	0.38597935	0.35476294	0.11208623	0.091629967	0.003856244	0.022747569	0	222.625	381.5	120.625	213.125	85.5	156.25	66.625	133.625	47.5	114.875	34.375	93	16.625	49.5	5.375	21.625	6.5954528	0.5	6.6520672	1.8708287	0.5	1.6583124	0.70710677	0.5	8.0622578	0.5	7.5828753	0.70710677	-1.8011436	-2.1963334	-1.7799757	-2.1713998	-1.7324468	-2.1259847	-6.6392655	-5.2711887	-6.629272	-5.0976734	-6.5677686	-5.0094485	1.1951046	1.1555315	319.125	150	445.625	182.75	360.125	131.5	174	60.5	79.375	25.75	30	7.375	7.5	0.375	1.875	0	0.95175439	0.2032	0.45403376	0.061739944	0.48148394	1.4094908	0.44644794	1.2912601	0.43213707	1.4732922	0.50404304	1.7919354	0.58622748	2.0148771	0.73445994	1.9865204	1.1762784	1.0077485	1.7639116	0.26915452	0.13036542	0.61110789	0.18297911	1.5868884	0.26332098	2.2980375	0.41619036	2.7796276	0.55330914	3.0924757	1.1712043	3.7266517	2.1106722	4.9489498	2.2756336	0	1.2292969	1.2451557	291.73178	270.54849	358.625	336.875	883.375	713.125	661.375	425.5	409.375	210.625	185.75	82.625	81.375	31.75	30.25	8.25	7.5	0.375	1.875	0	564.25	563.125	215.75	242.75	49.25	79.125	11.75	22.125	2	6	0.25	0.875	0	0	174.108	137.138	211	114	12	12	50	46
Trans-Aconitic acid	3-aminobenzoic acid	No	OP	O=C(O)/C(=C/C(=O)O)/CC(=O)O	O=C(O)c1cc(N)ccc1	2.0453002	2.8235953	-63985.156	-42450.945	-275420.91	-182610.55	-259.85785	-69.129768	-11.34053	-8.8744297	11.34053	8.8744297	-1.35823	-0.37266001	19.372759	19.691551	321.73376	307.95233	321.73376	307.95233	0	1	0	1	2	0	4	0	6	2	0	6	18	17	6	3	12	5	12	10	3	6	28.529325	28.183899	1.5849625	1.6578765	6	7	0	0	0	6	7	0	0	1	6	2	0	0	0	3.9197996	2.3725212	-2.2422411	-2.2243841	-0.5613867	-0.60842574	0.53741032	0.6635344	2.3836627	2.194077	-2.3178949	-2.3323245	-0.5392409	-0.52041966	0.49192664	0.7329824	2.3437243	2.3085787	-2.0173466	-1.8851075	-0.35454729	-0.44178835	0.66780323	0.80050927	2.6125028	2.5197377	9.4332418	7.950449	4	1	0.36363637	0.1	0	6	17	17	4	1	11	10	2	2	4	1	0.36363637	0.1	13	10	0	0	9.7236147	7.5604777	5.8508425	5.2422132	3.284457	3.809401	3.7236147	4.5604777	5.430428	4.6983771	2.8176498	2.7877734	1.5344571	2.0713673	1.9663265	2.9663265	0	0	0	0	1.2743495	1.0630852	0.94792604	0.77186263	6	5	-24.221611	-3.5188699	7.2038841	5.1283588	-73.703773	-25.130825	-69.147896	-19.734068	0.00013646	-1.07E-14	0	0	1.62E+10	3.93E+11	-4.9293208	-2.1319139	1.62E+10	3.93E+11	-25.53043	-13.772816	2.0414343	3.9759228	35.554096	13.154058	35.680828	7.1109176	4.5558786	5.3967566	-0.70500696	-0.81248587	-0.49468765	-0.45185375	0.13566189	0.13860972	2.0124328	2.0153043	-0.87723362	-1.334286	-0.47377303	-0.35029814	0.078926235	0.19603482	1.9564818	2.1265452	-0.45697552	-0.40850979	-0.24624968	-0.2271615	0.23986219	0.23892207	2.243305	2.3171277	0.15643932	0	6.570302	3.269845	11.610435	6.923811	2.818404	1.3208628	-1.219412	0.40784252	-0.56521904	0.67444617	-0.393565	-1.1955163	0	0	3.9930258	4.4573636	3.8335502	3.7919948	-2.985889	-0.99421871	3.6137271	4.7645416	14	14	1.0938377	1.0361959	10.724597	3.0721152	12	8.1000004	5.6122451	3.4082839	6.25	2.2857144	8.6742935	5.2554688	3.923228	2.0894046	4.2545938	1.336655	2.8359361	1.09808	6	3	3	3	0	0	-0.54500002	0.94800001	0.02461	-1.07516	1.6756936	1.6595087	-64248.586	-42565.363	-274831.78	-181809.77	-251.58867	-66.88147	-11.20056	-9.0825996	11.20056	9.0825996	-0.92609	-0.25091001	3.605309	3.7422845	0	0.45499974	0.25764006	0.69777441	0.74235994	1	6	0	1	4	1	0	0	1.7713014	1.0728149	-1.7713014	-1.0728149	0.16252932	0.27151474	0.18687959	0.30526143	22.994215	8.9080906	12.9667	17.061544	0	17.238026	0	0	30.972517	10.324173	44.125496	14.708499	0	0	0	36.764713	0	12.254904	0	0	0	0	0	40.700764	13.566921	23.30262	14.418659	0.2054178	0.63497496	0.36560345	0.53017259	0.36560345	0.19267774	0.79458219	0.36502501	0.63439655	0.46982741	0.42897877	0.17234728	35.960915	92.22728	64.00338	77.005196	64.00338	27.98558	139.10139	53.018253	111.05893	68.240334	75.098015	25.032671	0.5	0.40000001	1	0.66666669	1.1672437	2.4577556	-59183.902	-38906.242	-270227.19	-177505.06	-255.15875	-68.182098	-11.26601	-8.90376	11.26601	8.90376	-0.97039002	-0.47222999	986.84802	726.69794	417.15067	187.2265	639.73016	539.47144	916.81519	726.69794	359.41699	211.38631	465.11328	515.31165	162.31772	0	175.06232	145.24553	175.06232	145.24553	3	3	0	0	2.3807609	2.3019617	0	1	0	0	-0.44330001	0.96700001	0	32.897186	23.236393	7.7454643	71.586647	0	76.155678	25.385227	0	27.047791	3.185575	0	0	0	17.643185	70.572739	18.868406	0	0	2.7567475	3.56074	3.7813699	71.586647	23.862217	0	0	76.155678	25.385227	3.185575	3.185575	0	2.7567475	36.511589	103.46992	23.236393	7.7454643	0	0	1.9467249	2.1958089	1.4301785	1.4683417	0.76997662	0	111.9	63.32	0.61674827	0.72192812	4.4594316	4.321928	2.5064921	2.2245147	6.8707986	6.3255587	175.06232	145.24553	183.67255	177.67151	136.625	129	170.61348	156.02254	0	0	0	17.742489	33.825527	72.142067	44.125496	14.708499	81.401527	44.876331	0.94215548	3.5392623	0.028355947	0.1304931	3.1534598	3.0948782	2.873714	2.6385663	2.2584941	1.6105855	1.4402676	0.72747195	0.79505074	0.33414441	0.35476294	0.088530593	0.091629967	0.007518175	0.022747569	0	222.625	387.375	120.625	222	85.5	156.75	66.625	130.75	47.5	111.5	34.375	90.375	16.625	60.875	5.375	34.5	6.5954528	0.5	6.6520672	6.5	0.5	6.5192022	0.70710677	1.118034	8.0622578	0.5	7.5828753	1.2247449	-1.8011436	-2.1110818	-1.7799757	-2.084789	-1.7324468	-2.0673547	-6.6392655	-5.3455315	-6.629272	-5.1439247	-6.5677686	-5.1188793	1.1951046	1.1644319	319.125	161.375	445.625	195.375	360.125	140.375	174	53	79.375	20.375	30	6	7.5	0.625	1.875	0	0.95175439	0.18181819	0.45403376	0.052581262	0.48148394	1.0307541	0.44644794	0.97279978	0.43213707	1.031307	0.50404304	1.2106674	0.58622748	1.3224846	0.73445994	1.2855564	1.1762784	0.8422876	1.7639116	0.79268152	0.13036542	0.50145614	0.18297911	1.0152763	0.26332098	1.606954	0.41619036	2.1374953	0.55330914	2.5181036	1.1712043	3.5447412	2.1106722	5.3354154	2.2756336	0	1.2292969	1.2380788	291.73178	273.71036	358.625	338.875	883.375	758.625	661.375	464.875	409.375	224.125	185.75	79.875	81.375	28.5	30.25	6.875	7.5	0.625	1.875	0	564.25	597.25	215.75	269.5	49.25	83.75	11.75	26.875	2	8.125	0.25	0.875	0	0	174.108	137.138	211	117	12	11	50	46
Trans-Aconitic acid	4-aminobenzoic acid	Yes	OP	O=C(O)/C(=C/C(=O)O)/CC(=O)O	O=C(O)c1ccc(N)cc1	2.0453002	4.0504847	-63985.156	-42452.867	-275420.91	-181920.14	-259.85785	-70.638008	-11.34053	-8.9059801	11.34053	8.9059801	-1.35823	-0.25279999	19.372759	19.691551	321.73376	308.88821	321.73376	308.88821	0	1	0	1	2	0	4	0	6	2	0	6	18	17	6	3	12	5	12	10	3	6	28.529325	28.183899	1.5849625	1.6578765	6	7	0	0	0	6	7	0	0	1	6	2	0	0	0	3.9197996	2.3101141	-2.2422411	-2.223964	-0.5613867	-0.62573951	0.53741032	0.67825997	2.3836627	2.1908302	-2.3178949	-2.3297117	-0.5392409	-0.52494848	0.49192664	0.75860375	2.3437243	2.308213	-2.0173466	-1.8840221	-0.35454729	-0.46451047	0.66780323	0.82201415	2.6125028	2.5166364	9.4332418	7.950449	4	1	0.36363637	0.1	0	6	17	17	4	1	11	10	2	2	4	1	0.36363637	0.1	13	10	0	0	9.7236147	7.5604777	5.8508425	5.2422132	3.284457	3.809401	3.7236147	4.5604777	5.430428	4.6983771	2.8176498	2.7877734	1.5344571	2.0713673	1.9663265	2.9663265	0	0	0	0	1.2743495	1.045857	0.94792604	0.77186263	6	6	-24.221611	0.019747263	7.2038841	5.1323423	-73.703773	-21.753401	-69.147896	-16.358482	0.00013646	-1.91E-14	0	0	1.62E+10	2.09E+12	-4.9293208	-2.5087388	1.62E+10	2.09E+12	-25.53043	-13.870193	2.0414343	3.9932096	35.554096	12.997119	35.680828	7.2526774	4.5558786	5.3949175	-0.70500696	-0.81289911	-0.49468765	-0.45636684	0.13566189	0.13205342	2.0124328	2.0114808	-0.87723362	-1.3342681	-0.47377303	-0.32696947	0.078926235	0.19589595	1.9564818	2.1242905	-0.45697552	-0.40779942	-0.24624968	-0.23028746	0.23986219	0.2393512	2.243305	2.3133037	0.15643932	0	6.570302	3.2420282	11.610435	7.2391391	2.818404	1.4276567	-1.219412	0.33934745	-0.56521904	0.60905409	-0.393565	-1.1538885	0	0	3.9930258	4.4764018	3.8335502	3.7945511	-2.985889	-0.98533946	3.6137271	5.172564	14	14	1.0938377	1.0794569	10.724597	2.5173626	12	8.1000004	5.6122451	3.4082839	6.25	2.2857144	8.6742935	5.2554688	3.923228	2.0894046	4.2545938	1.336655	2.8359361	1.09808	6	3	3	3	0	0	-0.54500002	0.91100001	0.02461	-1.07516	1.6756936	3.0173845	-64248.586	-42564.711	-274831.78	-181238.53	-251.58867	-66.230087	-11.20056	-9.1469202	11.20056	9.1469202	-0.92609	-0.47637001	3.605309	3.7422845	1	0.45499974	0.17291833	0.69777441	0.82708168	1	6	0	1	4	1	0	0	1.7713014	1.0707543	-1.7713014	-1.0707543	0.16252932	0.27199236	0.18687959	0.30584934	22.994215	8.9080906	12.9667	17.061544	0	17.238026	0	0	30.972517	10.324173	44.125496	14.708499	0	0	0	49.019615	0	0	0	0	0	0	0	40.700764	13.566921	23.30262	14.418659	0.2054178	0.63497496	0.36560345	0.53017259	0.36560345	0.19267774	0.79458219	0.36502501	0.63439655	0.46982741	0.42897877	0.17234728	35.960915	92.22728	64.00338	77.005196	64.00338	27.98558	139.10139	53.018253	111.05893	68.240334	75.098015	25.032671	0.5	0.5	1	1	1.1672437	3.2461085	-59183.902	-38907.234	-270227.19	-176835.44	-255.15875	-69.177269	-11.26601	-8.9711599	11.26601	8.9711599	-0.97039002	-0.45027	986.84802	770.69543	417.15067	133.26738	639.73016	637.42804	916.81519	770.69543	359.41699	234.86349	465.11328	535.83197	162.31772	0	175.06232	145.24553	175.06232	145.24553	3	3	0	0	2.3807609	2.3706229	0	1	0	0.69999999	-0.44330001	0.96700001	0	32.897186	23.236393	7.7454643	71.586647	0	76.155678	25.385227	0	27.047791	3.185575	0	0	0	17.643185	70.572739	18.868406	0	0	2.7567475	3.56074	3.7813699	71.586647	23.862217	0	0	76.155678	25.385227	3.185575	3.185575	0	2.7567475	36.511589	103.46992	23.236393	7.7454643	0	0	1.9467249	2.3353014	1.4301785	1.3196912	0.76997662	0	111.9	63.32	0.61674827	0.72192812	4.4594316	4.321928	2.5064921	2.3442218	6.8707986	6.3056221	175.06232	145.24553	183.67255	177.67151	136.625	131.125	170.61348	155.002	0	0	0	17.742489	33.825527	72.142067	44.125496	14.708499	81.401527	44.876331	0.94215548	2.3384914	0.028355947	0.150443	3.1534598	3.1309018	2.873714	2.8100748	2.2584941	1.6948563	1.4402676	0.69907188	0.79505074	0.2994253	0.35476294	0.047826093	0.091629967	0.005983073	0.022747569	0	222.625	383.625	120.625	223	85.5	158.25	66.625	128.125	47.5	103.25	34.375	85.625	16.625	60.75	5.375	36.5	6.5954528	0.5	6.6520672	6.5192022	0.5	6.5	0.70710677	1	8.0622578	1.118034	7.5828753	0.5	-1.8011436	-2.0921612	-1.7799757	-2.0799642	-1.7324468	-2.0517123	-6.6392655	-5.3155527	-6.629272	-5.2474322	-6.5677686	-5.1388597	1.1951046	1.1727194	319.125	165.875	445.625	216.5	360.125	146.125	174	46.875	79.375	17	30	2.25	7.5	0.625	1.875	0	0.95175439	0.16192733	0.45403376	0.027317073	0.48148394	0.69692993	0.44644794	0.73060381	0.43213707	0.748124	0.50404304	0.79286695	0.58622748	0.80904996	0.73445994	0.83284754	1.1762784	0.77597016	1.7639116	0.7875818	0.13036542	0.17122865	0.18297911	0.14983687	0.26332098	0.59652144	0.41619036	1.2198519	0.55330914	1.5963459	1.1712043	3.8181264	2.1106722	5.6351671	2.2756336	0	1.2292969	1.2235585	291.73178	273.07642	358.625	334.125	883.375	771.875	661.375	490.125	409.375	226.875	185.75	73.25	81.375	25.625	30.25	3.5	7.5	0.625	1.875	0	564.25	606	215.75	273.625	49.25	80.75	11.75	26.375	2	8.625	0.25	1.25	0	0	174.108	137.138	211	120	12	11	50	46
Trans-Aconitic acid	2-methoxybenzoic acid	No	OP	O=C(O)/C(=C/C(=O)O)/CC(=O)O	O=C(O)c1c(OC)cccc1	2.0453002	3.1574333	-63985.156	-48324.402	-275420.91	-221177.33	-259.85785	-102.34621	-11.34053	-9.3670101	11.34053	9.3670101	-1.35823	-0.38256001	19.372759	21.820345	321.73376	327.28217	321.73376	327.28217	0	1	0	1	2	0	4	0	6	3	0	6	18	19	6	2	12	5	12	11	3	7	28.529325	27.955736	1.5849625	1.4713545	6	8	0	0	0	6	8	0	0	0	6	3	0	0	0	3.9197996	2.4881821	-2.2422411	-2.2511232	-0.5613867	-0.62891197	0.53741032	0.63345999	2.3836627	2.2366581	-2.3178949	-2.2597575	-0.5392409	-0.55017483	0.49192664	0.73633301	2.3437243	2.3484578	-2.0173466	-1.9703829	-0.35454729	-0.44316489	0.66780323	0.81056511	2.6125028	2.5265718	9.4332418	11.619656	4	2	0.36363637	0.18181819	0	6	17	19	4	1	11	11	2	2	4	2	0.36363637	0.18181819	13	12	0	0	9.7236147	8.2675848	5.8508425	6.0731111	3.284457	4.809401	3.7236147	5.5604777	5.430428	5.2532187	2.8176498	3.1174536	1.5344571	2.0773504	1.9663265	2.9831634	0	0	0	0	1.2743495	1.063979	0.94792604	0.76807731	6	5	-24.221611	23.69462	7.2038841	5.4289856	-73.703773	-6.9940023	-69.147896	7.835784	0.00013646	3.23E-14	0	0	1.62E+10	3.05E+09	-4.9293208	-4.1448755	1.62E+10	3.05E+09	-25.53043	-12.710287	2.0414343	3.426358	35.554096	20.13913	35.680828	7.0034924	4.5558786	14.829786	-0.70500696	-0.78573012	-0.49468765	-0.45487303	0.13566189	0.062414531	2.0124328	2.0656576	-0.87723362	-0.88776058	-0.47377303	-0.34250471	0.078926235	0.15613264	1.9564818	2.1825528	-0.45697552	-0.48360059	-0.24624968	-0.21768676	0.23986219	0.17267431	2.243305	2.3459651	0.15643932	0.019303005	6.570302	3.1315875	11.610435	5.8998499	2.818404	3.0536287	-1.219412	1.0414505	-0.56521904	1.3450027	-0.393565	-1.6396352	0	0	3.9930258	4.4173875	3.8335502	4.089179	-2.985889	-0.99641997	3.6137271	4.5554442	14	14	1.0938377	1.0240217	10.724597	3.3578286	12	9.090909	5.6122451	4.1326532	6.25	2.2145329	8.6742935	6.5231295	3.923228	2.8546913	4.2545938	1.4780163	2.8359361	1.6928656	6	3	3	1	0	0	-0.54500002	1.5369999	0.02461	-1.40466	1.6756936	2.7926965	-64248.586	-48481.934	-274831.78	-220130.25	-251.58867	-101.58044	-11.20056	-9.2286301	11.20056	9.2286301	-0.92609	-0.48047	3.605309	4.0857267	0	0.45499974	0.44416329	0.69777441	0.56017053	1	6	0	1	4	2	0	0	1.7713014	1.1313336	-1.7713014	-1.1313336	0.16252932	0.25964084	0.18687959	0.30683586	22.994215	24.997658	12.9667	40.524761	0	0	0	0	30.972517	10.324173	44.125496	14.708499	0	0	0	24.509808	0	24.509808	0	0	0	0	0	40.700764	13.566921	23.30262	10.271297	0.2054178	0.7009362	0.36560345	0.44585112	0.36560345	0.14587718	0.79458219	0.2990638	0.63439655	0.55414891	0.42897877	0.1531866	35.960915	114.54204	64.00338	72.857834	64.00338	23.838217	139.10139	48.870888	111.05893	90.555092	75.098015	25.032671	0.5	0.40000001	1	0.66666669	1.1672437	2.856827	-59183.902	-45012.008	-270227.19	-216300.42	-255.15875	-100.15726	-11.26601	-9.4291296	11.26601	9.4291296	-0.97039002	-0.45504001	986.84802	791.20441	417.15067	350.66409	639.73016	442.25107	916.81519	789.49365	359.41699	415.52991	465.11328	373.84937	162.31772	1.8251319	175.06232	163.41292	175.06232	163.41292	3	3	0	0	2.3807609	2.2803936	0	1	0	0.72727275	-0.44330001	1.3934	0	10.999887	23.236393	7.7454643	71.586647	0	76.155678	25.385227	0	27.047791	3.185575	35.383869	0	0	17.643185	70.572739	18.868406	0	0	5.2434282	3.56074	3.9953301	71.586647	23.862217	0	10.999887	76.155678	25.385227	3.185575	8.4290028	0	0	36.511589	70.572739	23.236393	7.7454643	0	35.383869	1.9467249	2.0663366	1.4301785	1.7645204	0.76997662	0.28708699	111.9	46.529999	0.61674827	0.68403846	4.4594316	4.4594316	2.5064921	2.2482128	6.8707986	6.6247077	175.06232	163.41292	183.67255	198.09073	136.625	143	170.61348	167.94308	0	2.503756	0	0	33.825527	109.55946	44.125496	14.708499	81.401527	29.637598	0.94215548	5.1111073	0.028355947	0.23003766	3.1534598	2.86061	2.873714	2.0033534	2.2584941	1.1049311	1.4402676	0.47816193	0.79505074	0.23604259	0.35476294	0.089371555	0.091629967	0.009937301	0.022747569	0	222.625	464.25	120.625	261.25	85.5	199.75	66.625	179.25	47.5	160.375	34.375	122	16.625	64.25	5.375	31.75	6.5954528	0.5	6.6520672	2	0.5	1.5	0.70710677	0.5	8.0622578	0.70710677	7.5828753	1.118034	-1.8011436	-2.1626208	-1.7799757	-2.1466377	-1.7324468	-2.1210837	-6.6392655	-5.4193163	-6.629272	-5.3647571	-6.5677686	-5.3303561	1.1951046	1.1698717	319.125	170.875	445.625	198.875	360.125	141.75	174	54.875	79.375	21.375	30	7.75	7.5	0.75	1.875	0	0.95175439	0.11138923	0.45403376	0.043235704	0.48148394	1.1539232	0.44644794	1.1115481	0.43213707	1.2038478	0.50404304	1.4218197	0.58622748	1.6339142	0.73445994	1.7205881	1.1762784	1.1415124	1.7639116	0.51193792	0.13036542	0.57301962	0.18297911	1.9471911	0.26332098	3.0087571	0.41619036	3.6416967	0.55330914	3.9495811	1.1712043	4.3131318	2.1106722	5.1684556	2.2756336	0	1.2292969	1.2708062	291.73178	292.4325	358.625	371.625	883.375	679.375	661.375	343.25	409.375	160.625	185.75	58.375	81.375	22.25	30.25	7.75	7.5	0.75	1.875	0	564.25	508.5	215.75	144.375	49.25	18.875	11.75	3.5	2	0.875	0.25	0	0	0	174.108	152.149	211	150	12	14	50	50
Trans-Aconitic acid	3-methoxybenzoic acid	No	OP	O=C(O)/C(=C/C(=O)O)/CC(=O)O	O=C(O)c1cc(OC)ccc1	2.0453002	2.1607454	-63985.156	-48327.379	-275420.91	-217159.03	-259.85785	-105.00012	-11.34053	-9.3951397	11.34053	9.3951397	-1.35823	-0.50316	19.372759	21.820345	321.73376	332.83936	321.73376	332.83936	0	1	0	1	2	0	4	0	6	3	0	6	18	19	6	2	12	5	12	11	3	7	28.529325	27.955736	1.5849625	1.4713545	6	8	0	0	0	6	8	0	0	0	6	3	0	0	0	3.9197996	2.3716021	-2.2422411	-2.2502959	-0.5613867	-0.62943429	0.53741032	0.64335066	2.3836627	2.2220354	-2.3178949	-2.2509913	-0.5392409	-0.55103028	0.49192664	0.71053165	2.3437243	2.3467748	-2.0173466	-1.9672123	-0.35454729	-0.42657	0.66780323	0.80596524	2.6125028	2.5173752	9.4332418	11.619656	4	2	0.36363637	0.18181819	0	6	17	19	4	1	11	11	2	2	4	2	0.36363637	0.18181819	13	12	0	0	9.7236147	8.2675848	5.8508425	6.0731111	3.284457	4.809401	3.7236147	5.5604777	5.430428	5.236382	2.8176498	3.1114707	1.5344571	2.0713673	1.9663265	2.9663265	0	0	0	0	1.2743495	1.0630498	0.94792604	0.76807731	6	6	-24.221611	12.824686	7.2038841	5.3133817	-73.703773	-15.592318	-69.147896	-3.8112648	0.00013646	0.000249591	0	0	1.62E+10	5.04E+11	-4.9293208	-4.885263	1.62E+10	5.04E+11	-25.53043	-9.6909275	2.0414343	3.3902967	35.554096	16.627472	35.680828	7.932023	4.5558786	11.781053	-0.70500696	-0.78871047	-0.49468765	-0.46836436	0.13566189	0.071942084	2.0124328	2.054704	-0.87723362	-0.88700759	-0.47377303	-0.39612186	0.078926235	0.15877338	1.9564818	2.1763473	-0.45697552	-0.48330703	-0.24624968	-0.21785948	0.23986219	0.18108861	2.243305	2.3372076	0.15643932	0.019178271	6.570302	3.2094586	11.610435	5.9829812	2.818404	3.1417384	-1.219412	1.0063033	-0.56521904	1.2851322	-0.393565	-1.5992471	0	0	3.9930258	4.400394	3.8335502	4.0868974	-2.985889	-0.99604809	3.6137271	4.5985265	14	14	1.0938377	1.0261482	10.724597	3.2989113	12	9.090909	5.6122451	4.1326532	6.25	2.5	8.6742935	6.5231295	3.923228	2.8546913	4.2545938	1.6685418	2.8359361	1.6928656	6	3	3	1	0	0	-0.54500002	1.576	0.02461	-1.40466	1.6756936	2.1354787	-64248.586	-48484.105	-274831.78	-215672.8	-251.58867	-103.76401	-11.20056	-9.2091799	11.20056	9.2091799	-0.92609	-0.56172001	3.605309	4.0819883	0	0.45499974	0.31464759	0.69777441	0.68898523	1	6	0	1	4	2	0	0	1.7713014	1.0925919	-1.7713014	-1.0925919	0.16252932	0.26662898	0.18687959	0.31840932	22.994215	27.206198	12.9667	38.316223	0	0	0	0	30.972517	10.324173	44.125496	14.708499	0	0	0	36.764713	0	12.254904	0	0	0	0	0	40.700764	13.566921	23.30262	10.271297	0.2054178	0.7009362	0.36560345	0.44585112	0.36560345	0.14587718	0.79458219	0.2990638	0.63439655	0.55414891	0.42897877	0.1531866	35.960915	114.54204	64.00338	72.857834	64.00338	23.838217	139.10139	48.870888	111.05893	90.555092	75.098015	25.032671	0.5	0.5	1	1	1.1672437	2.1592958	-59183.902	-45015.559	-270227.19	-212287.98	-255.15875	-103.70963	-11.26601	-9.4424	11.26601	9.4424	-0.97039002	-0.53454	986.84802	893.9718	417.15067	280.77606	639.73016	614.81659	916.81519	892.35095	359.41699	292.03146	465.11328	600.23785	162.31772	1.7024596	175.06232	163.41292	175.06232	163.41292	3	3	0	0	2.3807609	2.4239707	0	1	0	0.090909094	-0.44330001	1.3934	0	10.999887	23.236393	7.7454643	71.586647	0	76.155678	25.385227	0	27.047791	3.185575	35.383869	0	0	17.643185	70.572739	18.868406	0	0	5.2434282	3.56074	3.9953301	71.586647	23.862217	0	10.999887	76.155678	25.385227	3.185575	8.4290028	0	0	36.511589	70.572739	23.236393	7.7454643	0	35.383869	1.9467249	2.067975	1.4301785	1.7646123	0.76997662	0.28638485	111.9	46.529999	0.61674827	0.68403846	4.4594316	4.4594316	2.5064921	2.4086046	6.8707986	6.6027679	175.06232	163.41292	183.67255	198.09073	136.625	143.125	170.61348	169.26813	0	2.503756	0	0	33.825527	109.55946	44.125496	14.708499	81.401527	29.637598	0.94215548	4.6526527	0.028355947	0.24250837	3.1534598	2.9091244	2.873714	2.2161102	2.2584941	1.3343885	1.4402676	0.53487939	0.79505074	0.20117687	0.35476294	0.053149614	0.091629967	0.002084447	0.022747569	0	222.625	423.875	120.625	243.25	85.5	182.875	66.625	156.125	47.5	125.75	34.375	93	16.625	51.5	5.375	28.5	6.5954528	6.5192022	6.6520672	0.5	0.5	6.5	0.70710677	0.5	8.0622578	0.70710677	7.5828753	0.86602539	-1.8011436	-2.1148362	-1.7799757	-2.1107414	-1.7324468	-2.1074567	-6.6392655	-5.2262897	-6.629272	-5.2119718	-6.5677686	-4.9579058	1.1951046	1.1783911	319.125	196.75	445.625	261.125	360.125	170.75	174	56.25	79.375	17.25	30	4.5	7.5	0.25	1.875	0	0.95175439	0.099111415	0.45403376	0.028823059	0.48148394	0.71256977	0.44644794	0.6711812	0.43213707	0.85984683	0.50404304	0.99331605	0.58622748	1.0828745	0.73445994	0.97747338	1.1762784	0.56085849	1.7639116	0.28942308	0.13036542	0.50524002	0.18297911	1.1552228	0.26332098	1.7107339	0.41619036	2.5303166	0.55330914	3.8264737	1.1712043	5.054924	2.1106722	5.6704912	2.2756336	0	1.2292969	1.2664098	291.73178	296.80362	358.625	375.875	883.375	713	661.375	403.375	409.375	187.375	185.75	59.875	81.375	18.125	30.25	4.5	7.5	0.25	1.875	0	564.25	516.25	215.75	142.25	49.25	16.625	11.75	3.625	2	0.875	0.25	0	0	0	174.108	152.149	211	156	12	13	50	50
Trans-Aconitic acid	4-methoxybenzoic acid	No	OP	O=C(O)/C(=C/C(=O)O)/CC(=O)O	O=C(O)c1ccc(OC)cc1	2.0453002	3.5508871	-63985.156	-48328.68	-275420.91	-215069.89	-259.85785	-106.62489	-11.34053	-9.4773397	11.34053	9.4773397	-1.35823	-0.40463999	19.372759	21.820345	321.73376	333.41901	321.73376	333.41901	0	1	0	1	2	0	4	0	6	3	0	6	18	19	6	2	12	5	12	11	3	7	28.529325	27.955736	1.5849625	1.4713545	6	8	0	0	0	6	8	0	0	0	6	3	0	0	0	3.9197996	2.2813592	-2.2422411	-2.2500479	-0.5613867	-0.63945007	0.53741032	0.65272903	2.3836627	2.2176831	-2.3178949	-2.2489605	-0.5392409	-0.53807992	0.49192664	0.69683492	2.3437243	2.3462913	-2.0173466	-1.9663763	-0.35454729	-0.41864678	0.66780323	0.80024457	2.6125028	2.5146284	9.4332418	11.619656	4	2	0.36363637	0.18181819	0	6	17	19	4	1	11	11	2	2	4	2	0.36363637	0.18181819	13	12	0	0	9.7236147	8.2675848	5.8508425	6.0731111	3.284457	4.809401	3.7236147	5.5604777	5.430428	5.236382	2.8176498	3.1114707	1.5344571	2.0713673	1.9663265	2.9663265	0	0	0	0	1.2743495	1.0584278	0.94792604	0.76807731	6	7	-24.221611	16.575975	7.2038841	5.4562054	-73.703773	-11.712344	-69.147896	0.070090547	0.00013646	0.000192666	0	0	1.62E+10	1.32E+09	-4.9293208	-6.1862235	1.62E+10	1.32E+09	-25.53043	-9.4307775	2.0414343	3.3286722	35.554096	16.637571	35.680828	7.7208147	4.5558786	11.782434	-0.70500696	-0.78913039	-0.49468765	-0.45096987	0.13566189	0.083411135	2.0124328	2.0495265	-0.87723362	-0.88680965	-0.47377303	-0.34336516	0.078926235	0.16445385	1.9564818	2.1731272	-0.45697552	-0.48339725	-0.24624968	-0.21605732	0.23986219	0.19305076	2.243305	2.3327622	0.15643932	0.012564219	6.570302	3.2090039	11.610435	6.0659175	2.818404	3.267777	-1.219412	0.97750384	-0.56521904	1.2700218	-0.393565	-1.586045	0	0	3.9930258	4.4141722	3.8335502	4.0887475	-2.985889	-0.99350101	3.6137271	4.8156781	14	14	1.0938377	1.0399863	10.724597	3.0023496	12	9.090909	5.6122451	4.1326532	6.25	2.5	8.6742935	6.5231295	3.923228	2.8546913	4.2545938	1.6685418	2.8359361	1.6928656	6	3	3	1	0	0	-0.54500002	1.539	0.02461	-1.40466	1.6756936	3.3272574	-64248.586	-48485.883	-274831.78	-213863.75	-251.58867	-105.30401	-11.20056	-9.2849903	11.20056	9.2849903	-0.92609	-0.49022999	3.605309	4.0819883	0	0.45499974	0.14800239	0.69777441	0.85513669	1	6	0	1	4	2	0	0	1.7713014	1.0896252	-1.7713014	-1.0896252	0.16252932	0.26728249	0.18687959	0.31929502	22.994215	27.206198	12.9667	38.316223	0	0	0	0	30.972517	10.324173	44.125496	14.708499	0	0	0	49.019615	0	0	0	0	0	0	0	40.700764	13.566921	23.30262	10.271297	0.2054178	0.7009362	0.36560345	0.44585112	0.36560345	0.14587718	0.79458219	0.2990638	0.63439655	0.55414891	0.42897877	0.1531866	35.960915	114.54204	64.00338	72.857834	64.00338	23.838217	139.10139	48.870888	111.05893	90.555092	75.098015	25.032671	0.5	0.42857143	1	0.75	1.1672437	3.3044326	-59183.902	-45016.66	-270227.19	-210358.31	-255.15875	-104.63957	-11.26601	-9.5180998	11.26601	9.5180998	-0.97039002	-0.45664001	986.84802	1021.3279	417.15067	150.92209	639.73016	872.00629	916.81519	1019.7274	359.41699	251.43427	465.11328	768.27417	162.31772	1.6194813	175.06232	163.41292	175.06232	163.41292	3	4	0	0	2.3807609	2.5908844	0	1	0	0.72727275	-0.44330001	1.3934	0	10.999887	23.236393	7.7454643	71.586647	0	76.155678	25.385227	0	27.047791	3.185575	35.383869	0	0	17.643185	70.572739	18.868406	0	0	5.2434282	3.56074	3.9953301	71.586647	23.862217	0	10.999887	76.155678	25.385227	3.185575	8.4290028	0	0	36.511589	70.572739	23.236393	7.7454643	0	35.383869	1.9467249	2.554352	1.4301785	1.3203362	0.76997662	0.28631788	111.9	46.529999	0.61674827	0.68403846	4.4594316	4.4594316	2.5064921	2.5410447	6.8707986	6.5738969	175.06232	163.41292	183.67255	198.09073	136.625	143.75	170.61348	168.82259	0	2.503756	0	0	33.825527	109.55946	44.125496	14.708499	81.401527	29.637598	0.94215548	5.2732921	0.028355947	0.23011217	3.1534598	2.9489603	2.873714	2.304764	2.2584941	1.3859372	1.4402676	0.54140872	0.79505074	0.19918504	0.35476294	0.055058561	0.091629967	0.002110697	0.022747569	0	222.625	426.75	120.625	246.25	85.5	185.25	66.625	157.5	47.5	131	34.375	95	16.625	59.75	5.375	34.375	6.5954528	6.5	6.6520672	0.5	0.5	6.5192022	0.70710677	0.5	8.0622578	1.118034	7.5828753	1.2247449	-1.8011436	-2.1016572	-1.7799757	-2.0780852	-1.7324468	-2.0722976	-6.6392655	-5.3577099	-6.629272	-5.27703	-6.5677686	-4.9581866	1.1951046	1.1770983	319.125	212.125	445.625	273.875	360.125	179.5	174	55.375	79.375	16.875	30	4.875	7.5	0.25	1.875	0	0.95175439	0.096491225	0.45403376	0.031746034	0.48148394	0.92673951	0.44644794	0.93176979	0.43213707	1.1992441	0.50404304	1.4596764	0.58622748	1.7185616	0.73445994	1.2064549	1.1762784	0.53066885	1.7639116	0.41722259	0.13036542	0.61663437	0.18297911	1.4657971	0.26332098	2.1147196	0.41619036	3.1490932	0.55330914	4.119379	1.1712043	5.5440536	2.1106722	5.786396	2.2756336	0	1.2292969	1.265407	291.73178	295.35953	358.625	373.75	883.375	733	661.375	425.375	409.375	194.5	185.75	59.5	81.375	17.875	30.25	5	7.5	0.25	1.875	0	564.25	520.875	215.75	151.5	49.25	15	11.75	4.125	2	1	0.25	0.125	0	0	174.108	152.149	211	162	12	13	50	50
Trans-Aconitic acid	2-methylbenzoic acid	Yes	OP	O=C(O)/C(=C/C(=O)O)/CC(=O)O	O=C(O)c1c(C)cccc1	2.0453002	2.0754995	-63985.156	-40947.34	-275420.91	-183842.44	-259.85785	-74.286819	-11.34053	-9.7182503	11.34053	9.7182503	-1.35823	-0.42807001	19.372759	21.018345	321.73376	310.29349	321.73376	310.29349	0	1	0	1	2	0	4	0	6	2	0	6	18	18	6	2	12	4	12	10	3	7	28.529325	25.058651	1.5849625	1.3921472	6	8	0	0	0	6	8	0	0	0	6	2	0	0	0	3.9197996	2.4522195	-2.2422411	-2.2797725	-0.5613867	-0.56033242	0.53741032	0.61995232	2.3836627	2.2670164	-2.3178949	-2.1894598	-0.5392409	-0.46596941	0.49192664	0.70075631	2.3437243	2.3782842	-2.0173466	-1.9935818	-0.35454729	-0.41206786	0.66780323	0.75466013	2.6125028	2.5643148	9.4332418	9.7036562	4	1	0.36363637	0.1	0	6	17	18	4	1	11	10	2	2	4	1	0.36363637	0.1	13	11	0	0	9.7236147	7.5604777	5.8508425	5.6648631	3.284457	4.809401	3.7236147	5.5604777	5.430428	4.7152143	2.8176498	3.0050812	1.5344571	2.5773504	1.9663265	3.5605135	0	0	0	0	1.2743495	1.0085185	0.94792604	0.72640705	6	5	-24.221611	19.987438	7.2038841	4.0141187	-73.703773	-7.3988876	-69.147896	6.5214858	0.00013646	2.79E-05	0	0	1.62E+10	3.45E+11	-4.9293208	-2.6635847	1.62E+10	3.45E+11	-25.53043	-8.4712286	2.0414343	3.1056345	35.554096	16.3368	35.680828	6.3461704	4.5558786	13.920373	-0.70500696	-0.75107515	-0.49468765	-0.3916522	0.13566189	0.089873739	2.0124328	2.0788174	-0.87723362	-0.85420024	-0.47377303	-0.27715388	0.078926235	0.16344237	1.9564818	2.1849043	-0.45697552	-0.47890645	-0.24624968	-0.20201433	0.23986219	0.19390401	2.243305	2.3655367	0.15643932	0.024352735	6.570302	2.2959795	11.610435	4.9241247	2.818404	2.0987177	-1.219412	1.5691592	-0.56521904	1.8346711	-0.393565	-1.8587286	0	0	3.9930258	4.2130008	3.8335502	3.881639	-2.985889	-0.99526489	3.6137271	4.6773944	14	14	1.0938377	1.0305265	10.724597	3.191117	12	8.1000004	5.6122451	3.4082839	6.25	1.9911112	8.6742935	5.5951948	3.923228	2.2441437	4.2545938	1.2599444	2.8359361	1.2556422	6	2	3	1	0	0	-0.54500002	1.8789999	0.02461	-1.8282	1.6756936	2.0656672	-64248.586	-41061.328	-274831.78	-182549.69	-251.58867	-70.775902	-11.20056	-9.61905	11.20056	9.61905	-0.92609	-0.42188999	3.605309	3.9064074	0	0.45499974	0.34902626	0.69777441	0.65637058	1	6	0	1	4	1	0	0	1.7713014	0.8926658	-1.7713014	-0.8926658	0.16252932	0.32653949	0.18687959	0.36685961	22.994215	15.004698	12.9667	17.061544	0	0	0	0	30.972517	10.324173	44.125496	14.708499	0	0	0	33.211121	0	36.764713	0	0	0	0	0	40.700764	13.566921	23.30262	7.7675405	0.2054178	0.68757242	0.36560345	0.6152603	0.36560345	0.14375429	0.79458219	0.31242761	0.63439655	0.3847397	0.42897877	0.16867331	35.960915	102.04208	64.00338	91.310295	64.00338	21.334461	139.10139	46.367134	111.05893	57.098915	75.098015	25.032671	0.5	0.40000001	1	0.66666669	1.1672437	1.8891366	-59183.902	-38253.258	-270227.19	-179469.69	-255.15875	-73.368767	-11.26601	-9.7938099	11.26601	9.7938099	-0.97039002	-0.37024	986.84802	639.83118	417.15067	222.7169	639.73016	418.83618	916.81519	638.10931	359.41699	279.03186	465.11328	359.04367	162.31772	1.7556747	175.06232	148.40921	175.06232	148.40921	3	3	0	0	2.3807609	2.1678233	0	1	0	0	-0.44330001	1.69322	0	0	23.236393	7.7454643	71.586647	0	76.155678	25.385227	0	30.233366	3.185575	0	0	0	17.643185	70.572739	18.868406	0	0	33.326015	3.56074	3.8138299	71.586647	23.862217	0	0	76.155678	25.385227	3.185575	6.37115	0	0	36.511589	70.572739	23.236393	7.7454643	0	33.326015	1.9467249	1.8932508	1.4301785	1.6978197	0.76997662	0.29544866	111.9	37.299999	0.61674827	0.72192812	4.4594316	4.321928	2.5064921	2.1508632	6.8707986	6.3392239	175.06232	148.40921	183.67255	187.42935	136.625	135	170.61348	157.06467	0	0	0	0	33.825527	97.059509	44.125496	14.708499	81.401527	27.133842	0.94215548	5.5805168	0.028355947	0.35614181	3.1534598	2.9065828	2.873714	2.1691134	2.2584941	1.0694467	1.4402676	0.3900691	0.79505074	0.15779102	0.35476294	0.047549129	0.091629967	0.004625205	0.022747569	0	222.625	435.875	120.625	246	85.5	183.125	66.625	158.75	47.5	128.25	34.375	100.75	16.625	51.875	5.375	24.625	6.5954528	6.5954528	6.6520672	1.118034	0.5	6.5	0.70710677	0.5	8.0622578	0.70710677	7.5828753	0.5	-1.8011436	-2.0997777	-1.7799757	-2.0973504	-1.7324468	-2.0967	-6.6392655	-5.3786516	-6.629272	-5.3726673	-6.5677686	-5.1760702	1.1951046	1.1370149	319.125	156.375	445.625	206.625	360.125	118.625	174	37.875	79.375	13.375	30	4.125	7.5	0.5	1.875	0	0.95175439	0.079180889	0.45403376	0.026771653	0.48148394	1.176206	0.44644794	1.0688057	0.43213707	1.1692849	0.50404304	1.4372983	0.58622748	1.7653873	0.73445994	1.8103273	1.1762784	0.85320377	1.7639116	0.083212785	0.13036542	0.55269569	0.18297911	1.9401083	0.26332098	3.12429	0.41619036	4.0044117	0.55330914	4.4140959	1.1712043	5.0327959	2.1106722	4.9722948	2.2756336	0	1.2292969	1.2842474	291.73178	274.18784	358.625	352.125	883.375	636.875	661.375	327.375	409.375	135.25	185.75	41.625	81.375	14.5	30.25	4.25	7.5	0.5	1.875	0	564.25	480.5	215.75	120.75	49.25	16.625	11.75	3.75	2	1.125	0.25	0.125	0	0	174.108	136.14999	211	114	12	12	50	46
Trans-Aconitic acid	3-methylbenzoic acid	No	OP	O=C(O)/C(=C/C(=O)O)/CC(=O)O	O=C(O)c1cc(C)ccc1	2.0453002	2.3457303	-63985.156	-40948.426	-275420.91	-180549.94	-259.85785	-75.372688	-11.34053	-9.7344103	11.34053	9.7344103	-1.35823	-0.41685	19.372759	21.018345	321.73376	317.61407	321.73376	317.61407	0	1	0	1	2	0	4	0	6	2	0	6	18	18	6	2	12	4	12	10	3	7	28.529325	25.058651	1.5849625	1.3921472	6	8	0	0	0	6	8	0	0	0	6	2	0	0	0	3.9197996	2.3725212	-2.2422411	-2.2788603	-0.5613867	-0.58781713	0.53741032	0.63755804	2.3836627	2.2490211	-2.3178949	-2.1679499	-0.5392409	-0.49177468	0.49192664	0.69904935	2.3437243	2.3768134	-2.0173466	-1.9890242	-0.35454729	-0.41819134	0.66780323	0.77312249	2.6125028	2.5513504	9.4332418	9.7036562	4	1	0.36363637	0.1	0	6	17	18	4	1	11	10	2	2	4	1	0.36363637	0.1	13	11	0	0	9.7236147	7.5604777	5.8508425	5.6648631	3.284457	4.809401	3.7236147	5.5604777	5.430428	4.6983771	2.8176498	2.9990981	1.5344571	2.5713673	1.9663265	3.5436769	0	0	0	0	1.2743495	0.9928897	0.94792604	0.72640705	6	5	-24.221611	7.792253	7.2038841	3.9879444	-73.703773	-11.523096	-69.147896	-5.6796594	0.00013646	-1.23E-14	0	0	1.62E+10	8.05E+10	-4.9293208	-2.7728186	1.62E+10	8.05E+10	-25.53043	-9.4918451	2.0414343	3.0237281	35.554096	11.097814	35.680828	6.4602399	4.5558786	5.8434367	-0.70500696	-0.75899488	-0.49468765	-0.41007844	0.13566189	0.10367339	2.0124328	2.0669293	-0.87723362	-0.85414499	-0.47377303	-0.29831246	0.078926235	0.1732959	1.9564818	2.1786354	-0.45697552	-0.47910434	-0.24624968	-0.21368495	0.23986219	0.20724915	2.243305	2.3551476	0.15643932	0.017204659	6.570302	2.2947936	11.610435	4.9187646	2.818404	2.0916965	-1.219412	1.5755579	-0.56521904	1.8365581	-0.393565	-1.85755	0	0	3.9930258	4.2130013	3.8335502	3.881639	-2.985889	-0.99534577	3.6137271	4.6698728	14	14	1.0938377	1.03008	10.724597	3.2013936	12	8.1000004	5.6122451	3.4082839	6.25	2.2857144	8.6742935	5.5951948	3.923228	2.2441437	4.2545938	1.4463648	2.8359361	1.2556422	6	2	3	1	0	0	-0.54500002	1.918	0.02461	-1.8282	1.6756936	2.2537937	-64248.586	-41063.898	-274831.78	-179690.89	-251.58867	-73.346039	-11.20056	-9.6451597	11.20056	9.6451597	-0.92609	-0.52237999	3.605309	3.902669	0	0.45499974	0.26179397	0.69777441	0.74254757	1	6	0	1	4	1	0	0	1.7713014	0.89071107	-1.7713014	-0.89071107	0.16252932	0.32697934	0.18687959	0.36767191	22.994215	15.004698	12.9667	17.061544	0	0	0	0	30.972517	10.324173	44.125496	14.708499	0	0	0	45.466026	0	24.509808	0	0	0	0	0	40.700764	13.566921	23.30262	7.7675405	0.2054178	0.68757242	0.36560345	0.6152603	0.36560345	0.14375429	0.79458219	0.31242761	0.63439655	0.3847397	0.42897877	0.16867331	35.960915	102.04208	64.00338	91.310295	64.00338	21.334461	139.10139	46.367134	111.05893	57.098915	75.098015	25.032671	0.5	0.40000001	1	0.66666669	1.1672437	2.2536807	-59183.902	-38255.441	-270227.19	-176494	-255.15875	-75.553513	-11.26601	-9.8126602	11.26601	9.8126602	-0.97039002	-0.49136001	986.84802	729.58112	417.15067	190.58623	639.73016	540.57526	916.81519	728.00079	359.41699	212.19759	465.11328	515.80316	162.31772	1.5804119	175.06232	148.40921	175.06232	148.40921	3	3	0	0	2.3807609	2.3148773	0	1	0	0	-0.44330001	1.69322	0	0	23.236393	7.7454643	71.586647	0	76.155678	25.385227	0	30.233366	3.185575	0	0	0	17.643185	70.572739	18.868406	0	0	33.326015	3.56074	3.8138299	71.586647	23.862217	0	0	76.155678	25.385227	3.185575	6.37115	0	0	36.511589	70.572739	23.236393	7.7454643	0	33.326015	1.9467249	2.249748	1.4301785	1.4591824	0.76997662	0.29509166	111.9	37.299999	0.61674827	0.72192812	4.4594316	4.321928	2.5064921	2.2245147	6.8707986	6.3255587	175.06232	148.40921	183.67255	187.42935	136.625	137.125	170.61348	160.46295	0	0	0	0	33.825527	97.059509	44.125496	14.708499	81.401527	27.133842	0.94215548	5.4185605	0.028355947	0.24381192	3.1534598	2.8977411	2.873714	2.0171468	2.2584941	1.1084774	1.4402676	0.46454155	0.79505074	0.19880664	0.35476294	0.048538003	0.091629967	0.005392788	0.022747569	0	222.625	426.125	120.625	243.125	85.5	188.125	66.625	166.625	47.5	148	34.375	105.625	16.625	55.625	5.375	28.5	6.5954528	0.5	6.6520672	6.5	0.5	6.5192022	0.70710677	1.118034	8.0622578	0.5	7.5828753	0.70710677	-1.8011436	-2.0585947	-1.7799757	-2.0443769	-1.7324468	-2.033746	-6.6392655	-5.2037349	-6.629272	-5.1845617	-6.5677686	-5.1748896	1.1951046	1.1645131	319.125	179	445.625	214.125	360.125	140.375	174	46.75	79.375	17.25	30	3.875	7.5	0.625	1.875	0	0.95175439	0.095016614	0.45403376	0.023255814	0.48148394	1.2504904	0.44644794	1.1990354	0.43213707	1.3696629	0.50404304	1.6648248	0.58622748	1.8764578	0.73445994	1.6103327	1.1762784	0.91204768	1.7639116	0.55457705	0.13036542	0.66302377	0.18297911	2.1146455	0.26332098	3.0531223	0.41619036	3.6885462	0.55330914	4.0723929	1.1712043	5.2195187	2.1106722	5.391602	2.2756336	0	1.2292969	1.2614437	291.73178	284.19815	358.625	358.5	883.375	662.5	661.375	344	409.375	155.25	185.75	50.625	81.375	17.875	30.25	3.875	7.5	0.625	1.875	0	564.25	483.5	215.75	129.875	49.25	14.875	11.75	3.875	2	0.625	0.25	0	0	0	174.108	136.14999	211	117	12	11	50	46
Trans-Aconitic acid	4-methylbenzoic acid	No	OP	O=C(O)/C(=C/C(=O)O)/CC(=O)O	O=C(O)c1ccc(C)cc1	2.0453002	2.7964301	-63985.156	-40948.895	-275420.91	-179797.78	-259.85785	-75.838829	-11.34053	-9.8258801	11.34053	9.8258801	-1.35823	-0.46404999	19.372759	21.018345	321.73376	320.60037	321.73376	320.60037	0	1	0	1	2	0	4	0	6	2	0	6	18	18	6	2	12	4	12	10	3	7	28.529325	25.058651	1.5849625	1.3921472	6	8	0	0	0	6	8	0	0	0	6	2	0	0	0	3.9197996	2.3101141	-2.2422411	-2.27864	-0.5613867	-0.60994148	0.53741032	0.6534192	2.3836627	2.2438807	-2.3178949	-2.1616442	-0.5392409	-0.51458442	0.49192664	0.71033216	2.3437243	2.3764119	-2.0173466	-1.9878585	-0.35454729	-0.42967278	0.66780323	0.79046726	2.6125028	2.5476093	9.4332418	9.7036562	4	1	0.36363637	0.1	0	6	17	18	4	1	11	10	2	2	4	1	0.36363637	0.1	13	11	0	0	9.7236147	7.5604777	5.8508425	5.6648631	3.284457	4.809401	3.7236147	5.5604777	5.430428	4.6983771	2.8176498	2.9990981	1.5344571	2.5713673	1.9663265	3.5436769	0	0	0	0	1.2743495	0.99926603	0.94792604	0.72640705	6	6	-24.221611	7.6625547	7.2038841	4.0178943	-73.703773	-11.703471	-69.147896	-5.8218293	0.00013646	4.68E-14	0	0	1.62E+10	1.30E+10	-4.9293208	-2.8278949	1.62E+10	1.30E+10	-25.53043	-9.5515213	2.0414343	2.993613	35.554096	11.088458	35.680828	6.4728765	4.5558786	5.8816419	-0.70500696	-0.76092237	-0.49468765	-0.42253673	0.13566189	0.10562832	2.0124328	2.061069	-0.87723362	-0.8541218	-0.47377303	-0.30489099	0.078926235	0.17916173	1.9564818	2.1751938	-0.45697552	-0.47876453	-0.24624968	-0.22336918	0.23986219	0.21619597	2.243305	2.349946	0.15643932	0.014920024	6.570302	2.2947257	11.610435	4.9204535	2.818404	2.0932884	-1.219412	1.5752028	-0.56521904	1.8361248	-0.393565	-1.8569556	0	0	3.9930258	4.2130013	3.8335502	3.881639	-2.985889	-0.99534994	3.6137271	4.6694822	14	14	1.0938377	1.030057	10.724597	3.2019267	12	8.1000004	5.6122451	3.4082839	6.25	2.2857144	8.6742935	5.5951948	3.923228	2.2441437	4.2545938	1.4463648	2.8359361	1.2556422	6	2	3	1	0	0	-0.54500002	1.881	0.02461	-1.8282	1.6756936	2.3255525	-64248.586	-41064.078	-274831.78	-178928.86	-251.58867	-73.524628	-11.20056	-9.7383804	11.20056	9.7383804	-0.92609	-0.59603	3.605309	3.902669	0	0.45499974	0.17459813	0.69777441	0.8294971	1	6	0	1	4	1	0	0	1.7713014	0.89049762	-1.7713014	-0.89049762	0.16252932	0.32704854	0.18687959	0.36776012	22.994215	15.004698	12.9667	17.061544	0	0	0	0	30.972517	10.324173	44.125496	14.708499	0	0	0	43.257484	0	26.718348	0	0	0	0	0	40.700764	13.566921	23.30262	7.7675405	0.2054178	0.68757242	0.36560345	0.6152603	0.36560345	0.14375429	0.79458219	0.31242761	0.63439655	0.3847397	0.42897877	0.16867331	35.960915	102.04208	64.00338	91.310295	64.00338	21.334461	139.10139	46.367134	111.05893	57.098915	75.098015	25.032671	0.5	0.5	1	1	1.1672437	2.6035209	-59183.902	-38255.641	-270227.19	-175803.05	-255.15875	-75.754318	-11.26601	-9.8654499	11.26601	9.8654499	-0.97039002	-0.52181	986.84802	773.37054	417.15067	134.75313	639.73016	640.19769	916.81519	771.79022	359.41699	252.89268	465.11328	518.8974	162.31772	1.5804119	175.06232	148.40921	175.06232	148.40921	3	3	0	0	2.3807609	2.3833344	0	1	0	0	-0.44330001	1.69322	0	0	23.236393	7.7454643	71.586647	0	76.155678	25.385227	0	30.233366	3.185575	0	0	0	17.643185	70.572739	18.868406	0	0	33.326015	3.56074	3.8138299	71.586647	23.862217	0	0	76.155678	25.385227	3.185575	6.37115	0	0	36.511589	70.572739	23.236393	7.7454643	0	33.326015	1.9467249	2.4158368	1.4301785	1.2841228	0.76997662	0.29508856	111.9	37.299999	0.61674827	0.72192812	4.4594316	4.321928	2.5064921	2.3442218	6.8707986	6.3056221	175.06232	148.40921	183.67255	187.42935	136.625	136.25	170.61348	159.22061	0	0	0	0	33.825527	97.059509	44.125496	14.708499	81.401527	27.133842	0.94215548	5.8408322	0.028355947	0.2500667	3.1534598	2.9188821	2.873714	2.0845656	2.2584941	1.1145234	1.4402676	0.45748779	0.79505074	0.19994889	0.35476294	0.043704011	0.091629967	0.007484135	0.022747569	0	222.625	432.375	120.625	246.25	85.5	187.75	66.625	165.625	47.5	146.875	34.375	107.5	16.625	59.75	5.375	30.25	6.5954528	0.5	6.6520672	6.5	0.5	6.5192022	0.70710677	1	8.0622578	0.5	7.5828753	1.118034	-1.8011436	-2.0467517	-1.7799757	-2.0392938	-1.7324468	-2.0254707	-6.6392655	-5.25459	-6.629272	-5.2545552	-6.5677686	-5.1517811	1.1951046	1.1657606	319.125	186.75	445.625	220.75	360.125	140.5	174	46.625	79.375	16.875	30	3.25	7.5	0.875	1.875	0	0.95175439	0.095872171	0.45403376	0.020377358	0.48148394	1.2561911	0.44644794	1.2327484	0.43213707	1.5230179	0.50404304	1.818468	0.58622748	2.0462432	0.73445994	1.5046934	1.1762784	0.83231711	1.7639116	0.59155208	0.13036542	0.71614516	0.18297911	2.1535623	0.26332098	3.2272201	0.41619036	3.9904416	0.55330914	4.3184867	1.1712043	5.2282104	2.1106722	5.6099572	2.2756336	0	1.2292969	1.2577461	291.73178	283.44354	358.625	356.5	883.375	671.125	661.375	351.5	409.375	154.625	185.75	50.375	81.375	18	30.25	3.375	7.5	0.875	1.875	0	564.25	484.375	215.75	130.75	49.25	14.125	11.75	3.75	2	1.125	0.25	0.125	0	0	174.108	136.14999	211	120	12	11	50	46
Trans-Aconitic acid	2-nitrobenzamide	No	OP	O=C(O)/C(=C/C(=O)O)/CC(=O)O	O=[N+]([O-])c1c(C(=O)N)cccc1	2.0453002	6.6256027	-63985.156	-54203.668	-275420.91	-251577.67	-259.85785	-6.9549298	-11.34053	-10.74602	11.34053	10.74602	-1.35823	-1.1318901	19.372759	20.926758	321.73376	322.53464	321.73376	322.53464	0	1	0	1	2	0	4	0	6	1	0	6	18	18	6	1	12	2	12	12	3	7	28.529325	33.142502	1.5849625	1.8412502	6	7	0	0	0	6	6	0	0	2	6	3	0	0	0	3.9197996	2.5854459	-2.2422411	-2.1676178	-0.5613867	-0.58470666	0.53741032	0.64413494	2.3836627	2.2776952	-2.3178949	-2.4576108	-0.5392409	-0.50321871	0.49192664	0.70968896	2.3437243	2.3234222	-2.0173466	-1.8986244	-0.35454729	-0.43669635	0.66780323	0.78885633	2.6125028	2.5275078	9.4332418	8.1132421	4	2	0.36363637	0.16666667	0	6	17	18	4	2	11	12	2	2	4	2	0.36363637	0.16666667	13	10	0	0	9.7236147	9.1378279	5.8508425	6.0587096	3.284457	3.809401	3.7236147	4.5604777	5.430428	5.6258979	2.8176498	3.1589048	1.5344571	2.0773504	1.9663265	2.9831634	0	0	0	0	1.2743495	1.1898729	0.94792604	0.86057937	6	5	-24.221611	14.293278	7.2038841	5.4124789	-73.703773	-16.835554	-69.147896	-5.8081474	0.00013646	0.000129204	0	0	1.62E+10	2.29E+09	-4.9293208	-3.4751968	1.62E+10	2.29E+09	-25.53043	-17.98315	2.0414343	3.9738874	35.554096	12.146917	35.680828	10.71493	4.5558786	11.027407	-0.70500696	-0.8160646	-0.49468765	-0.44559866	0.13566189	0.090237387	2.0124328	2.1032467	-0.87723362	-1.3703469	-0.47377303	-0.27061343	0.078926235	0.16303998	1.9564818	2.1583867	-0.45697552	-0.49122706	-0.24624968	-0.20506467	0.23986219	0.22058716	2.243305	2.3523178	0.15643932	0.044073656	6.570302	4.7687407	11.610435	7.1835566	2.818404	2.3787475	-1.219412	1.1213793	-0.56521904	1.1213793	-0.393565	-1.890115	0	0	3.9930258	5.4585238	3.8335502	4.2686186	-2.985889	0	3.6137271	14	14	14	1.0938377	1	10.724597	0	12	10.083333	5.6122451	4.296875	6.25	2.4930749	8.6742935	6.4012899	3.923228	2.5998101	4.2545938	1.4517874	2.8359361	1.3868449	6	5	3	2	0	0	-0.54500002	0.78200001	0.02461	-2.4272299	1.6756936	6.4592452	-64248.586	-54342.645	-274831.78	-249873.31	-251.58867	3.5044701	-11.20056	-10.57882	11.20056	10.57882	-0.92609	-1.26643	3.605309	4.1123996	1	0.45499974	0.49915338	0.69777441	0.57900065	1	6	0	1	4	2	0	0	1.7713014	1.308681	-1.7713014	-1.308681	0.16252932	0.21652886	0.18687959	0.27942193	22.994215	12.254904	12.9667	21.089579	0	2.2085397	0	17.238026	30.972517	0	44.125496	19.649082	0	0	0	12.254904	0	24.509808	0	0	0	0	0	40.700764	47.497971	23.30262	6.6511192	0.2054178	0.54823142	0.36560345	0.5565449	0.36560345	0.33148324	0.79458219	0.45176858	0.63439655	0.44345507	0.42897877	0.12028533	35.960915	89.555756	64.00338	90.913803	64.00338	54.14909	139.10139	73.798172	111.05893	72.440132	75.098015	19.649082	0.5	0.40000001	1	0.66666669	1.1672437	6.2563767	-59183.902	-48984.035	-270227.19	-243008.92	-255.15875	-19.508221	-11.26601	-10.04003	11.26601	10.04003	-0.97039002	-1.21279	986.84802	851.1109	417.15067	408.85794	639.73016	474.26108	916.81519	819.10278	359.41699	407.45297	465.11328	407.30618	162.31772	36.351753	175.06232	163.35393	175.06232	163.35393	3	3	0	1	2.3807609	2.2633994	0	1	0	0.083333336	-0.44330001	0.69370002	0	32.897186	23.236393	12.344399	71.586647	0	76.155678	50.935009	0	27.047791	3.185575	0	0	0	17.643185	70.572739	18.868406	0	0	2.7567475	3.56074	4.1614299	71.586647	30.947832	0	0	76.155678	50.935009	3.185575	3.185575	0	35.653934	36.511589	70.572739	23.236393	5.2587838	0	0	1.9467249	1.9847109	1.4301785	1.6159436	0.76997662	0.41666481	111.9	88.910004	0.61674827	0.65002245	4.4594316	4.5849624	2.5064921	2.2819316	6.8707986	6.8899331	175.06232	163.35393	183.67255	193.05133	136.625	139.625	170.61348	166.9099	0	13.566921	0	17.742489	33.825527	76.170105	44.125496	46.880581	81.401527	31.30941	0.94215548	5.0558538	0.028355947	0.123343	3.1534598	2.9921572	2.873714	2.4681861	2.2584941	1.6658821	1.4402676	0.87965935	0.79505074	0.38592207	0.35476294	0.1280261	0.091629967	0.044424273	0.022747569	0.010351541	222.625	428.5	120.625	229.875	85.5	165.25	66.625	140	47.5	117.25	34.375	91.75	16.625	54	5.375	27.625	6.5954528	1.8708287	6.6520672	0.5	0.5	1.5	0.70710677	0.70710677	8.0622578	0.5	7.5828753	0.5	-1.8011436	-2.2940843	-1.7799757	-2.2879503	-1.7324468	-2.2837274	-6.6392655	-6.5603542	-6.629272	-6.4750438	-6.5677686	-6.4028258	1.1951046	1.168588	319.125	160.875	445.625	221.625	360.125	192.75	174	84.375	79.375	29.5	30	10.25	7.5	3.75	1.875	0.875	0.95175439	0.22163388	0.45403376	0.08392857	0.48148394	1.5142655	0.44644794	1.5502462	0.43213707	1.7583662	0.50404304	2.0697594	0.58622748	2.3855202	0.73445994	2.4948964	1.1762784	1.5629469	1.7639116	0.85627556	0.13036542	0.60167998	0.18297911	1.5141116	0.26332098	2.1461599	0.41619036	2.6936998	0.55330914	3.3766644	1.1712043	4.0972476	2.1106722	5.150949	2.2756336	4.9618278	1.2292969	1.2784475	291.73178	294.98669	358.625	377.125	883.375	801.875	661.375	509.625	409.375	278	185.75	108.25	81.375	36.625	30.25	11.75	7.5	3.75	1.875	0.875	564.25	641	215.75	288	49.25	85.25	11.75	23.875	2	7.125	0.25	1.5	0	0	174.108	166.136	211	188	12	16	50	56
Trans-Aconitic acid	3-nitrobenzamide	No	OP	O=C(O)/C(=C/C(=O)O)/CC(=O)O	O=[N+]([O-])c1cc(C(=O)N)ccc1	2.0453002	1.6988782	-63985.156	-54207.766	-275420.91	-243884.5	-259.85785	-11.21342	-11.34053	-10.84908	11.34053	10.84908	-1.35823	-1.3331	19.372759	20.926758	321.73376	323.77954	321.73376	323.77954	0	1	0	1	2	0	4	0	6	1	0	6	18	18	6	1	12	2	12	12	3	7	28.529325	33.142502	1.5849625	1.8412502	6	7	0	0	0	6	6	0	0	2	6	3	0	0	0	3.9197996	2.4419808	-2.2422411	-2.173847	-0.5613867	-0.62150639	0.53741032	0.67570043	2.3836627	2.25317	-2.3178949	-2.4579301	-0.5392409	-0.55475259	0.49192664	0.71831417	2.3437243	2.3223822	-2.0173466	-1.8940754	-0.35454729	-0.46047983	0.66780323	0.82815611	2.6125028	2.5200059	9.4332418	8.1132421	4	2	0.36363637	0.16666667	0	6	17	18	4	2	11	12	2	2	4	2	0.36363637	0.16666667	13	10	0	0	9.7236147	9.1378279	5.8508425	6.0587096	3.284457	3.809401	3.7236147	4.5604777	5.430428	5.6090608	2.8176498	3.1529217	1.5344571	2.0713673	1.9663265	2.9663265	0	0	0	0	1.2743495	1.1782695	0.94792604	0.86057937	6	6	-24.221611	24.679375	7.2038841	5.3885832	-73.703773	-0.70969123	-69.147896	8.9730453	0.00013646	4.72E-14	0	0	1.62E+10	2.36E+12	-4.9293208	-2.6661816	1.62E+10	2.36E+12	-25.53043	-14.872872	2.0414343	3.9061027	35.554096	7.9298868	35.680828	6.411644	4.5558786	9.6827364	-0.70500696	-0.81673664	-0.49468765	-0.45229775	0.13566189	0.10782415	2.0124328	2.0880406	-0.87723362	-1.3703321	-0.47377303	-0.30003044	0.078926235	0.17246847	1.9564818	2.1528516	-0.45697552	-0.49124217	-0.24624968	-0.21768905	0.23986219	0.22797954	2.243305	2.3436308	0.15643932	0	6.570302	4.8324347	11.610435	7.4588933	2.818404	2.7959349	-1.219412	1.0204688	-0.56521904	1.0204688	-0.393565	-1.8200525	0	0	3.9930258	5.452817	3.8335502	4.2678523	-2.985889	0	3.6137271	14	14	14	1.0938377	1	10.724597	0	12	10.083333	5.6122451	4.296875	6.25	2.7777777	8.6742935	6.4012899	3.923228	2.5998101	4.2545938	1.6175778	2.8359361	1.3868449	6	5	3	2	0	0	-0.54500002	0.82099998	0.02461	-2.4272299	1.6756936	4.3118911	-64248.586	-54342.438	-274831.78	-242604.73	-251.58867	3.4693201	-11.20056	-10.63514	11.20056	10.63514	-0.92609	-1.46163	3.605309	4.1086617	1	0.45499974	0.24669982	0.69777441	0.75330019	1	6	0	1	4	2	0	0	1.7713014	1.2539902	-1.7713014	-1.2539902	0.16252932	0.21679081	0.18687959	0.2917538	22.994215	26.718348	12.9667	21.089579	0	0	0	17.238026	30.972517	12.949531	44.125496	6.6995511	0	0	0	12.254904	0	12.254904	0	0	0	0	0	40.700764	47.497971	23.30262	6.6511192	0.2054178	0.54823142	0.36560345	0.48152435	0.36560345	0.33148324	0.79458219	0.45176858	0.63439655	0.51847565	0.42897877	0.12028533	35.960915	89.555756	64.00338	78.658897	64.00338	54.14909	139.10139	73.798172	111.05893	84.69503	75.098015	19.649082	0.5	0.5	1	1	1.1672437	1.7068863	-59183.902	-48986.438	-270227.19	-236079.95	-255.15875	-22.33033	-11.26601	-10.13313	11.26601	10.13313	-0.97039002	-1.4018	986.84802	1092.3618	417.15067	269.48547	639.73016	822.8764	916.81519	1092.3618	359.41699	646.61633	465.11328	445.74557	162.31772	0	175.06232	163.35393	175.06232	163.35393	3	3	0	1	2.3807609	2.5641971	0	1	0	0.83333331	-0.44330001	0.69370002	0	32.897186	23.236393	12.344399	71.586647	0	76.155678	50.935009	0	27.047791	3.185575	0	0	0	17.643185	70.572739	18.868406	0	0	2.7567475	3.56074	4.1614299	71.586647	30.947832	0	0	76.155678	50.935009	3.185575	3.185575	0	35.653934	36.511589	70.572739	23.236393	5.2587838	0	0	1.9467249	2.1412246	1.4301785	1.5986793	0.76997662	0	111.9	88.910004	0.61674827	0.65002245	4.4594316	4.5849624	2.5064921	2.4735358	6.8707986	6.8644905	175.06232	163.35393	183.67255	193.05133	136.625	141	170.61348	166.01479	0	13.566921	0	17.742489	33.825527	76.170105	44.125496	46.880581	81.401527	31.30941	0.94215548	3.694813	0.028355947	0.1511718	3.1534598	3.0448763	2.873714	2.6669593	2.2584941	1.9885854	1.4402676	0.75326246	0.79505074	0.33807263	0.35476294	0.13816914	0.091629967	0.053839933	0.022747569	0.010915558	222.625	475.625	120.625	274.75	85.5	193.25	66.625	153	47.5	122.875	34.375	99.375	16.625	74.375	5.375	50.125	6.5954528	0.5	6.6520672	0.5	0.5	0.70710677	0.70710677	0.5	8.0622578	0.70710677	7.5828753	0.5	-1.8011436	-2.3575728	-1.7799757	-2.3566287	-1.7324468	-2.3411868	-6.6392655	-6.4468808	-6.629272	-6.4282165	-6.5677686	-6.37819	1.1951046	1.1805631	319.125	194.25	445.625	262.125	360.125	204.875	174	71.375	79.375	27.5	30	10.875	7.5	4.125	1.875	0.875	0.95175439	0.17464425	0.45403376	0.080065362	0.48148394	0.57567871	0.44644794	0.5267629	0.43213707	0.5408482	0.50404304	0.61664093	0.58622748	0.73467475	0.73445994	0.62274456	1.1762784	0.22062442	1.7639116	0.32326806	0.13036542	0.50560689	0.18297911	0.78861183	0.26332098	1.1112779	0.41619036	2.2359369	0.55330914	3.1721296	1.1712043	4.4620953	2.1106722	4.9775376	2.2756336	5.9688025	1.2292969	1.2664576	291.73178	298.47034	358.625	378	883.375	851.875	661.375	552.25	409.375	288	185.75	93.125	81.375	33.75	30.25	12.25	7.5	4.125	1.875	0.875	564.25	657.625	215.75	290.125	49.25	83.125	11.75	21.75	2	6.25	0.25	1.375	0	0	174.108	166.136	211	197	12	15	50	56
Trans-Aconitic acid	4-nitrobenzamide	No	OP	O=C(O)/C(=C/C(=O)O)/CC(=O)O	O=[N+]([O-])c1ccc(C(=O)N)cc1	2.0453002	4.8000274	-63985.156	-54207.488	-275420.91	-241813.5	-259.85785	-10.93392	-11.34053	-10.79514	11.34053	10.79514	-1.35823	-1.4876699	19.372759	20.926758	321.73376	324.35437	321.73376	324.35437	0	1	0	1	2	0	4	0	6	1	0	6	18	18	6	1	12	2	12	12	3	7	28.529325	33.142502	1.5849625	1.8412502	6	7	0	0	0	6	6	0	0	2	6	3	0	0	0	3.9197996	2.3313606	-2.2422411	-2.1757815	-0.5613867	-0.64740723	0.53741032	0.69959992	2.3836627	2.2460606	-2.3178949	-2.4579799	-0.5392409	-0.56862271	0.49192664	0.73025155	2.3437243	2.3220718	-2.0173466	-1.8926876	-0.35454729	-0.48018011	0.66780323	0.85949534	2.6125028	2.5178497	9.4332418	8.1132421	4	2	0.36363637	0.16666667	0	6	17	18	4	2	11	12	2	2	4	2	0.36363637	0.16666667	13	10	0	0	9.7236147	9.1378279	5.8508425	6.0587096	3.284457	3.809401	3.7236147	4.5604777	5.430428	5.6090608	2.8176498	3.1529217	1.5344571	2.0713673	1.9663265	2.9663265	0	0	0	0	1.2743495	1.1761841	0.94792604	0.86057937	6	7	-24.221611	30.504381	7.2038841	5.3559251	-73.703773	5.5444455	-69.147896	15.26415	0.00013646	9.53E-15	0	0	1.62E+10	7.41E+09	-4.9293208	-2.7887733	1.62E+10	7.41E+09	-25.53043	-15.445604	2.0414343	3.9600785	35.554096	7.9010439	35.680828	5.9242277	4.5558786	9.7197046	-0.70500696	-0.81670791	-0.49468765	-0.4464919	0.13566189	0.11016829	2.0124328	2.0816998	-0.87723362	-1.37033	-0.47377303	-0.30069253	0.078926235	0.17799145	1.9564818	2.1499765	-0.45697552	-0.49113113	-0.24624968	-0.22696163	0.23986219	0.23406	2.243305	2.3393211	0.15643932	0	6.570302	4.8434176	11.610435	7.5103564	2.818404	2.8808727	-1.219412	1.0043944	-0.56521904	1.0043944	-0.393565	-1.8078282	0	0	3.9930258	5.4564285	3.8335502	4.2683372	-2.985889	0	3.6137271	14	14	14	1.0938377	1	10.724597	0	12	10.083333	5.6122451	4.296875	6.25	2.7777777	8.6742935	6.4012899	3.923228	2.5998101	4.2545938	1.6175778	2.8359361	1.3868449	6	5	3	2	0	0	-0.54500002	0.78399998	0.02461	-2.4272299	1.6756936	4.4349551	-64248.586	-54344.547	-274831.78	-240511.95	-251.58867	1.3591599	-11.20056	-10.57996	11.20056	10.57996	-0.92609	-1.35111	3.605309	4.1086617	1	0.45499974	0.13974147	0.69777441	0.86025852	1	6	0	1	4	2	0	0	1.7713014	1.2364148	-1.7713014	-1.2364148	0.16252932	0.21931531	0.18687959	0.29590288	22.994215	26.718348	12.9667	21.089579	0	0	0	17.238026	30.972517	12.949531	44.125496	6.6995511	0	0	0	24.509808	0	0	0	0	0	0	0	40.700764	47.497971	23.30262	6.6511192	0.2054178	0.54823142	0.36560345	0.48152435	0.36560345	0.33148324	0.79458219	0.45176858	0.63439655	0.51847565	0.42897877	0.12028533	35.960915	89.555756	64.00338	78.658897	64.00338	54.14909	139.10139	73.798172	111.05893	84.69503	75.098015	19.649082	0.5	0.42857143	1	0.75	1.1672437	4.4665523	-59183.902	-48985.449	-270227.19	-233897.09	-255.15875	-21.339161	-11.26601	-10.20824	11.26601	10.20824	-0.97039002	-1.60325	986.84802	1222.7729	417.15067	170.87209	639.73016	1051.9009	916.81519	1222.7729	359.41699	352.40723	465.11328	870.36572	162.31772	0	175.06232	163.35393	175.06232	163.35393	3	4	0	1	2.3807609	2.7129455	0	1	0	0.083333336	-0.44330001	0.69370002	0	32.897186	23.236393	12.344399	71.586647	0	76.155678	50.935009	0	27.047791	3.185575	0	0	0	17.643185	70.572739	18.868406	0	0	2.7567475	3.56074	4.1614299	71.586647	30.947832	0	0	76.155678	50.935009	3.185575	3.185575	0	35.653934	36.511589	70.572739	23.236393	5.2587838	0	0	1.9467249	2.401618	1.4301785	1.3493451	0.76997662	0	111.9	88.910004	0.61674827	0.65002245	4.4594316	4.5849624	2.5064921	2.6133058	6.8707986	6.8320513	175.06232	163.35393	183.67255	193.05133	136.625	141.25	170.61348	164.69667	0	13.566921	0	17.742489	33.825527	76.170105	44.125496	46.880581	81.401527	31.30941	0.94215548	3.5784836	0.028355947	0.16889441	3.1534598	3.1004405	2.873714	2.827431	2.2584941	2.2697856	1.4402676	0.70395321	0.79505074	0.27885354	0.35476294	0.09179344	0.091629967	0.040896963	0.022747569	0.007388825	222.625	465.875	120.625	272.5	85.5	188.875	66.625	143.25	47.5	110.375	34.375	86.625	16.625	71.375	5.375	52.5	6.5954528	0.5	6.6520672	0.5	0.5	1	0.70710677	0.5	8.0622578	0.5	7.5828753	0.70710677	-1.8011436	-2.3218033	-1.7799757	-2.3133585	-1.7324468	-2.3071356	-6.6392655	-6.5177035	-6.629272	-6.3663292	-6.5677686	-6.2670679	1.1951046	1.180208	319.125	196.25	445.625	284.5	360.125	231.75	174	61.625	79.375	22.25	30	7	7.5	2.875	1.875	0.75	0.95175439	0.1482462	0.45403376	0.05322862	0.48148394	0.46934873	0.44644794	0.40426195	0.43213707	0.34260961	0.50404304	0.26820734	0.58622748	0.24410039	0.73445994	0.33411768	1.1762784	0.30066925	1.7639116	0.34473112	0.13036542	0.38709337	0.18297911	0.38656434	0.26332098	0.47702849	0.41619036	1.8248966	0.55330914	3.3124638	1.1712043	5.7887697	2.1106722	6.4371548	2.2756336	6.2822728	1.2292969	1.2640395	291.73178	297.06348	358.625	375.5	883.375	879	661.375	598.375	409.375	310.875	185.75	80.875	81.375	28	30.25	7.625	7.5	2.875	1.875	0.75	564.25	682.75	215.75	313.875	49.25	79.125	11.75	19.25	2	5.75	0.25	0.625	0	0	174.108	166.136	211	206	12	15	50	56
Trans-Aconitic acid	2-hydroxybenzamide	No	OP	O=C(O)/C(=C/C(=O)O)/CC(=O)O	O=C(N)c1c(O)cccc1	2.0453002	3.8896804	-63985.156	-42444.27	-275420.91	-186099.22	-259.85785	-62.451	-11.34053	-9.2981997	11.34053	9.2981997	-1.35823	-0.26249	19.372759	19.691551	321.73376	304.73099	321.73376	304.73099	0	1	0	1	2	0	4	0	6	2	0	6	18	17	6	2	12	4	12	10	3	6	28.529325	28.183899	1.5849625	1.6578765	6	7	0	0	0	6	7	0	0	1	6	2	0	0	0	3.9197996	2.4522195	-2.2422411	-2.2027767	-0.5613867	-0.65055907	0.53741032	0.69603491	2.3836627	2.2059813	-2.3178949	-2.4557157	-0.5392409	-0.58408511	0.49192664	0.73457515	2.3437243	2.3302615	-2.0173466	-1.8849934	-0.35454729	-0.47917178	0.66780323	0.85186768	2.6125028	2.5167747	9.4332418	7.950449	4	1	0.36363637	0.1	0	6	17	17	4	1	11	10	2	2	4	1	0.36363637	0.1	13	10	0	0	9.7236147	7.5604777	5.8508425	5.2422132	3.284457	3.809401	3.7236147	4.5604777	5.430428	4.7152143	2.8176498	2.7937562	1.5344571	2.0773504	1.9663265	2.9831634	0	0	0	0	1.2743495	1.0745387	0.94792604	0.77186263	6	5	-24.221611	2.1701744	7.2038841	3.8158994	-73.703773	-18.695351	-69.147896	-14.114732	0.00013646	-9.68E-08	0	0	1.62E+10	6.13E+11	-4.9293208	-1.8096623	1.62E+10	6.13E+11	-25.53043	-14.03807	2.0414343	4.2734489	35.554096	10.281421	35.680828	8.1955576	4.5558786	4.5806184	-0.70500696	-0.81692779	-0.49468765	-0.45078516	0.13566189	0.11772886	2.0124328	2.0157318	-0.87723362	-1.3703424	-0.47377303	-0.31586617	0.078926235	0.16726157	1.9564818	2.1292465	-0.45697552	-0.43142635	-0.24624968	-0.22720179	0.23986219	0.24721609	2.243305	2.3062906	0.15643932	0.033031844	6.570302	2.7533557	11.610435	8.1365528	2.818404	1.5079808	-1.219412	0.55775636	-0.56521904	0.54074097	-0.393565	-1.0849361	0	0	3.9930258	4.4700727	3.8335502	3.7937014	-2.985889	-0.17911328	3.6137271	7.6611552	14	14	1.0938377	1.6000682	10.724597	0.11766513	12	8.1000004	5.6122451	3.4082839	6.25	1.9911112	8.6742935	5.2554688	3.923228	2.0894046	4.2545938	1.1643749	2.8359361	1.09808	6	3	3	3	0	0	-0.54500002	0.53899997	0.02461	-1.27505	1.6756936	3.0096235	-64248.586	-42560.477	-274831.78	-185013.75	-251.58867	-61.48032	-11.20056	-9.22682	11.20056	9.22682	-0.92609	-0.25106999	3.605309	3.7460229	0	0.45499974	0.34968573	0.69777441	0.70147949	1	6	0	1	4	1	0	0	1.7713014	1.1908956	-1.7713014	-1.1908956	0.16252932	0.21159612	0.18687959	0.3071546	22.994215	0	12.9667	27.728603	0	0	0	17.238026	30.972517	10.324173	44.125496	12.949531	0	0	0	24.509808	0	24.509808	0	0	0	0	0	40.700764	13.566921	23.30262	14.418659	0.2054178	0.64708531	0.36560345	0.53017259	0.36560345	0.19267774	0.79458219	0.35291472	0.63439655	0.46982741	0.42897877	0.16023697	35.960915	93.986244	64.00338	77.005196	64.00338	27.98558	139.10139	51.259285	111.05893	68.240334	75.098015	23.273705	0.5	0.40000001	1	0.66666669	1.1672437	3.7320609	-59183.902	-38898.391	-270227.19	-181160.22	-255.15875	-60.322788	-11.26601	-9.3098297	11.26601	9.3098297	-0.97039002	-0.30709001	986.84802	631.0509	417.15067	215.16501	639.73016	431.62714	916.81519	615.30969	359.41699	245.57936	465.11328	367.08542	162.31772	18.386112	175.06232	145.24553	175.06232	145.24553	3	3	0	0	2.3807609	2.1451285	0	1	0	0.80000001	-0.44330001	0.49110001	0	58.282413	23.236393	5.2587838	71.586647	0	76.155678	0	0	27.047791	3.185575	0	0	0	17.643185	70.572739	18.868406	0	0	5.2434282	3.56074	3.6624701	71.586647	23.862217	0	25.385227	76.155678	0	3.185575	8.4290028	0	32.897186	36.511589	70.572739	23.236393	5.2587838	0	0	1.9467249	2.0326231	1.4301785	1.4519049	0.76997662	0.36942244	111.9	63.32	0.61674827	0.72192812	4.4594316	4.321928	2.5064921	2.1508632	6.8707986	6.3392239	175.06232	145.24553	183.67255	177.67151	136.625	127.625	170.61348	151.4581	0	13.566921	0	17.742489	33.825527	73.901039	44.125496	12.949531	81.401527	44.876331	0.94215548	4.5806756	0.028355947	0.12456848	3.1534598	3.0559583	2.873714	2.4315512	2.2584941	1.4358132	1.4402676	0.78242755	0.79505074	0.39143828	0.35476294	0.14135075	0.091629967	0.045144577	0.022747569	0.010051499	222.625	376.75	120.625	211.125	85.5	154	66.625	135.75	47.5	117.625	34.375	95.25	16.625	53.125	5.375	23.5	6.5954528	0.5	6.6520672	0.5	0.5	0.70710677	0.70710677	0.5	8.0622578	0.70710677	7.5828753	0.5	-1.8011436	-2.2211437	-1.7799757	-2.2143619	-1.7324468	-2.207124	-6.6392655	-6.5745268	-6.629272	-6.5252652	-6.5677686	-6.4645014	1.1951046	1.1542665	319.125	170.375	445.625	202	360.125	137.5	174	64.75	79.375	27.875	30	9.75	7.5	3.375	1.875	0.875	0.95175439	0.22808442	0.45403376	0.080110498	0.48148394	1.462903	0.44644794	1.3723232	0.43213707	1.568203	0.50404304	1.8491687	0.58622748	2.0280559	0.73445994	1.9423763	1.1762784	1.0128306	1.7639116	0.58150959	0.13036542	0.67278636	0.18297911	1.6649978	0.26332098	2.3938844	0.41619036	2.7805481	0.55330914	3.0448198	1.1712043	3.8510437	2.1106722	5.2324581	2.2756336	5.078651	1.2292969	1.2449766	291.73178	269.58337	358.625	335.625	883.375	728.75	661.375	437.5	409.375	221.375	185.75	91	81.375	35.125	30.25	10.875	7.5	3.375	1.875	0.875	564.25	558.375	215.75	235.5	49.25	83.875	11.75	26.25	2	7.25	0.25	1.125	0	0	174.108	137.138	211	114	12	12	50	46
Trans-Aconitic acid	4-hydroxybenzamide	No	OP	O=C(O)/C(=C/C(=O)O)/CC(=O)O	O=C(N)c1ccc(O)cc1	2.0453002	2.4667902	-63985.156	-42442.207	-275420.91	-181896.86	-259.85785	-60.39048	-11.34053	-9.4400101	11.34053	9.4400101	-1.35823	-0.2448	19.372759	19.691551	321.73376	304.56046	321.73376	304.56046	0	1	0	1	2	0	4	0	6	2	0	6	18	17	6	2	12	4	12	10	3	6	28.529325	28.183899	1.5849625	1.6578765	6	7	0	0	0	6	7	0	0	1	6	2	0	0	0	3.9197996	2.3101141	-2.2422411	-2.201519	-0.5613867	-0.66262192	0.53741032	0.69965345	2.3836627	2.1946325	-2.3178949	-2.4577262	-0.5392409	-0.59936774	0.49192664	0.76334256	2.3437243	2.3288004	-2.0173466	-1.8815364	-0.35454729	-0.48963791	0.66780323	0.8535735	2.6125028	2.5106704	9.4332418	7.950449	4	1	0.36363637	0.1	0	6	17	17	4	1	11	10	2	2	4	1	0.36363637	0.1	13	10	0	0	9.7236147	7.5604777	5.8508425	5.2422132	3.284457	3.809401	3.7236147	4.5604777	5.430428	4.6983771	2.8176498	2.7877734	1.5344571	2.0713673	1.9663265	2.9663265	0	0	0	0	1.2743495	1.0651495	0.94792604	0.77186263	6	6	-24.221611	1.1548611	7.2038841	3.8026736	-73.703773	-19.90638	-69.147896	-14.8869	0.00013646	-9.10E-15	0	0	1.62E+10	4.59E+09	-4.9293208	-1.9877877	1.62E+10	4.59E+09	-25.53043	-16.98628	2.0414343	4.3589072	35.554096	6.0690908	35.680828	7.8801799	4.5558786	5.0194798	-0.70500696	-0.81690359	-0.49468765	-0.46728563	0.13566189	0.1303679	2.0124328	2.0074322	-0.87723362	-1.3703295	-0.47377303	-0.33330122	0.078926235	0.16353467	1.9564818	2.1231315	-0.45697552	-0.4320704	-0.24624968	-0.23780872	0.23986219	0.26457673	2.243305	2.3000646	0.15643932	0	6.570302	2.8099585	11.610435	8.1847572	2.818404	1.7553785	-1.219412	0.51300567	-0.56521904	0.50539142	-0.393565	-1.0513862	0	0	3.9930258	4.4669895	3.8335502	3.7932873	-2.985889	-0.074717127	3.6137271	8.0928545	14	14	1.0938377	1.3043088	10.724597	0.046295639	12	8.1000004	5.6122451	3.4082839	6.25	2.2857144	8.6742935	5.2554688	3.923228	2.0894046	4.2545938	1.336655	2.8359361	1.09808	6	3	3	3	0	0	-0.54500002	0.54100001	0.02461	-1.27505	1.6756936	2.6091383	-64248.586	-42557.301	-274831.78	-181207.13	-251.58867	-58.82032	-11.20056	-9.2710896	11.20056	9.2710896	-0.92609	-0.41249999	3.605309	3.7422845	0	0.45499974	0.17250219	0.69777441	0.82749778	1	6	0	1	4	1	0	0	1.7713014	1.1499745	-1.7713014	-1.1499745	0.16252932	0.21696487	0.18687959	0.31814507	22.994215	2.2085397	12.9667	25.520063	0	0	0	17.238026	30.972517	23.273705	44.125496	0	0	0	0	49.019615	0	0	0	0	0	0	0	40.700764	13.566921	23.30262	14.418659	0.2054178	0.64708531	0.36560345	0.53017259	0.36560345	0.19267774	0.79458219	0.35291472	0.63439655	0.46982741	0.42897877	0.16023697	35.960915	93.986244	64.00338	77.005196	64.00338	27.98558	139.10139	51.259285	111.05893	68.240334	75.098015	23.273705	0.5	0.5	1	1	1.1672437	2.6525288	-59183.902	-38897.949	-270227.19	-176888.45	-255.15875	-59.891529	-11.26601	-9.4503202	11.26601	9.4503202	-0.97039002	-0.33405	986.84802	771.78412	417.15067	133.13446	639.73016	638.64972	916.81519	771.78412	359.41699	232.62904	465.11328	539.15509	162.31772	0	175.06232	145.24553	175.06232	145.24553	3	3	0	0	2.3807609	2.3722968	0	1	0	0.80000001	-0.44330001	0.49110001	0	58.282413	23.236393	5.2587838	71.586647	0	76.155678	0	0	27.047791	3.185575	0	0	0	17.643185	70.572739	18.868406	0	0	5.2434282	3.56074	3.6624701	71.586647	23.862217	0	25.385227	76.155678	0	3.185575	8.4290028	0	32.897186	36.511589	70.572739	23.236393	5.2587838	0	0	1.9467249	2.2811782	1.4301785	1.3244445	0.76997662	0	111.9	63.32	0.61674827	0.72192812	4.4594316	4.321928	2.5064921	2.3442218	6.8707986	6.3056221	175.06232	145.24553	183.67255	177.67151	136.625	128.75	170.61348	151.72018	0	13.566921	0	17.742489	33.825527	73.901039	44.125496	12.949531	81.401527	44.876331	0.94215548	3.1693769	0.028355947	0.14660178	3.1534598	3.1302712	2.873714	2.7731299	2.2584941	1.6676271	1.4402676	0.70472854	0.79505074	0.31393161	0.35476294	0.10489894	0.091629967	0.042204056	0.022747569	0.005407197	222.625	385.875	120.625	224.75	85.5	160.625	66.625	130.75	47.5	107.25	34.375	88.375	16.625	63.875	5.375	36.25	6.5954528	2.0615528	6.6520672	2.236068	0.5	0.5	0.70710677	0.5	8.0622578	0.5	7.5828753	0.70710677	-1.8011436	-2.0701549	-1.7799757	-2.0639992	-1.7324468	-2.0584099	-6.6392655	-6.2391572	-6.629272	-6.1932583	-6.5677686	-6.0607018	1.1951046	1.1636132	319.125	182.5	445.625	226.5	360.125	145.75	174	52	79.375	23.625	30	8.5	7.5	3.375	1.875	0.625	0.95175439	0.18832685	0.45403376	0.070745699	0.48148394	0.4272157	0.44644794	0.44155416	0.43213707	0.49758145	0.50404304	0.53041881	0.58622748	0.52117985	0.73445994	0.46271065	1.1762784	0.278988	1.7639116	0.59329468	0.13036542	0.40512177	0.18297911	0.67505395	0.26332098	1.2627724	0.41619036	1.8525373	0.55330914	2.6920204	1.1712043	4.7330136	2.1106722	5.6137309	2.2756336	5.6866541	1.2292969	1.2339022	291.73178	271.29379	358.625	334.75	883.375	765.875	661.375	486.625	409.375	226.375	185.75	75	81.375	30.25	30.25	9.25	7.5	3.375	1.875	0.625	564.25	583.375	215.75	260.125	49.25	80.625	11.75	23	2	6.625	0.25	0.75	0	0	174.108	137.138	211	120	12	11	50	46
Trans-Aconitic acid	3-fluorobenzamide	Yes	OP	O=C(O)/C(=C/C(=O)O)/CC(=O)O	Fc1cc(C(=O)N)ccc1	2.0453002	4.4164662	-63985.156	-45919.102	-275420.91	-185219.08	-259.85785	-60.394169	-11.34053	-9.8544302	11.34053	9.8544302	-1.35823	-0.41973001	19.372759	18.779758	321.73376	302.57086	321.73376	302.57086	0	1	0	1	2	0	4	0	6	1	0	6	18	16	6	1	12	2	12	10	3	7	28.529325	28.838741	1.5849625	1.8024213	6	7	0	0	1	6	6	0	0	1	6	1	0	0	0	3.9197996	2.3725212	-2.2422411	-2.1795719	-0.5613867	-0.68838459	0.53741032	0.68023324	2.3836627	2.1964631	-2.3178949	-2.4584787	-0.5392409	-0.51509184	0.49192664	0.77546245	2.3437243	2.2551029	-2.0173466	-1.8710064	-0.35454729	-0.49955964	0.66780323	0.85429859	2.6125028	2.4999037	9.4332418	8.0602417	4	1	0.36363637	0.1	0	6	17	16	4	1	11	10	2	2	4	1	0.36363637	0.1	13	9	0	0	9.7236147	7.5604777	5.8508425	5.1729641	3.284457	3.809401	3.7236147	4.5604777	5.430428	4.6983771	2.8176498	2.7531488	1.5344571	2.0713673	1.9663265	2.9663265	0	0	0	0	1.2743495	1.1108104	0.94792604	0.80752075	6	5	-24.221611	1.4656918	7.2038841	3.8225718	-73.703773	-17.946651	-69.147896	-13.723841	0.00013646	0.000605328	0	0	1.62E+10	1.47E+10	-4.9293208	-1.1501082	1.62E+10	1.47E+10	-25.53043	-11.24796	2.0414343	3.8103621	35.554096	4.6808038	35.680828	7.5559936	4.5558786	4.2228112	-0.70500696	-0.81678796	-0.49468765	-0.44621044	0.13566189	0.073166974	2.0124328	1.9877093	-0.87723362	-1.3703325	-0.47377303	-0.25552505	0.078926235	0.21281806	1.9564818	2.0563865	-0.45697552	-0.42886415	-0.24624968	-0.21586189	0.23986219	0.19327648	2.243305	2.2691174	0.15643932	0.013010414	6.570302	2.3481956	11.610435	6.7825165	2.818404	2.1605244	-1.219412	1.0793904	-0.56521904	1.0793904	-0.393565	-1.4772167	0	0	3.9930258	4.4066896	3.8335502	3.6452587	-2.985889	0	3.6137271	14	14	14	1.0938377	1	10.724597	0	12	8.1000004	5.6122451	3.4082839	6.25	2.2857144	8.6742935	5.1411953	3.923228	2.0375628	4.2545938	1.3000227	2.8359361	1.0475509	6	2	3	2	0	0	-0.54500002	1.039	0.02461	-1.93198	1.6756936	3.6127582	-64248.586	-45854.246	-274831.78	-184585.7	-251.58867	-60.72636	-11.20056	-9.78195	11.20056	9.78195	-0.92609	-0.53845	3.605309	3.6606224	0	0.45499974	0.25841072	0.69777441	0.75827903	1	6	0	1	4	1	0	0	1.7713014	0.98730266	-1.7713014	-0.98730266	0.16252932	0.25279963	0.18687959	0.37056294	22.994215	2.2085397	12.9667	17.061544	0	9.0208454	0	17.238026	30.972517	12.949531	44.125496	0	0	0	0	36.764713	0	12.254904	0	0	0	0	11.908636	40.700764	13.566921	23.30262	6.6511192	0.2054178	0.67716181	0.36560345	0.58117402	0.36560345	0.23009294	0.79458219	0.32283816	0.63439655	0.41882598	0.42897877	0.092745222	35.960915	94.548569	64.00338	81.146294	64.00338	32.126675	139.10139	45.076206	111.05893	58.478485	75.098015	12.949531	0.5	0.40000001	1	0.66666669	1.1672437	4.1265817	-59183.902	-41918.426	-270227.19	-178435.5	-255.15875	-57.612	-11.26601	-9.90271	11.26601	9.90271	-0.97039002	-0.47849	986.84802	742.46002	417.15067	190.27182	639.73016	558.33264	916.81519	736.31555	359.41699	334.21799	465.11328	397.04257	162.31772	11.199457	175.06232	139.62477	175.06232	139.62477	3	3	0	0	2.3807609	2.3100836	0	1	0	0.1	-0.44330001	0.92460001	0	32.897186	23.236393	5.2587838	71.586647	9.1210184	76.155678	0	0	27.047791	3.185575	0	0	0	17.643185	70.572739	18.868406	0	0	14.960114	3.56074	3.4917901	71.586647	23.862217	0	14.960114	76.155678	9.1210184	3.185575	3.185575	0	32.897186	36.511589	70.572739	23.236393	5.2587838	0	0	1.9467249	2.0998321	1.4301785	1.3622534	0.76997662	0.23951356	111.9	43.09	0.61674827	0.72192812	4.4594316	4.321928	2.5064921	2.2245147	6.8707986	6.3255587	175.06232	139.62477	183.67255	172.29155	136.625	125.25	170.61348	149.68489	0	13.566921	0	17.742489	33.825527	86.372002	44.125496	12.949531	81.401527	31.30941	0.94215548	4.9249148	0.028355947	0.14684255	3.1534598	3.0816863	2.873714	2.5808988	2.2584941	1.7375124	1.4402676	0.71154869	0.79505074	0.27687454	0.35476294	0.11850154	0.091629967	0.04018487	0.022747569	0.00894129	222.625	349.125	120.625	195.875	85.5	139.125	66.625	116.375	47.5	95.625	34.375	76.125	16.625	45.625	5.375	25.625	6.5954528	0.5	6.6520672	0.5	0.5	0.70710677	0.70710677	0.5	8.0622578	0.70710677	7.5828753	0.5	-1.8011436	-2.1330264	-1.7799757	-2.1328228	-1.7324468	-2.1126509	-6.6392655	-6.7033072	-6.629272	-6.5436726	-6.5677686	-6.3851299	1.1951046	1.1535875	319.125	182.5	445.625	240.875	360.125	171.875	174	54	79.375	19.375	30	8.5	7.5	3.125	1.875	0.75	0.95175439	0.1868823	0.45403376	0.081632651	0.48148394	1.1817287	0.44644794	1.1879597	0.43213707	1.3527604	0.50404304	1.6029252	0.58622748	1.7755625	0.73445994	1.6766498	1.1762784	1.1896778	1.7639116	1.0805539	0.13036542	0.77492368	0.18297911	1.2737231	0.26332098	1.7210966	0.41619036	2.9694695	0.55330914	4.2259054	1.1712043	4.9202313	2.1106722	5.6075969	2.2756336	5.4369473	1.2292969	1.2415198	291.73178	267.61554	358.625	332.25	883.375	726.875	661.375	466	409.375	238.875	185.75	75.375	81.375	26	30.25	9.5	7.5	3.125	1.875	0.75	564.25	544.375	215.75	225.125	49.25	67	11.75	21.375	2	6.625	0.25	1	0	0	174.108	139.129	211	117	12	11	50	46
Trans-Aconitic acid	4-fluorobenzamide	Yes	OP	O=C(O)/C(=C/C(=O)O)/CC(=O)O	Fc1ccc(C(=O)N)cc1	2.0453002	3.203939	-63985.156	-45919.805	-275420.91	-184524.64	-259.85785	-61.094421	-11.34053	-9.86199	11.34053	9.86199	-1.35823	-0.46634001	19.372759	18.779758	321.73376	303.58441	321.73376	303.58441	0	1	0	1	2	0	4	0	6	1	0	6	18	16	6	1	12	2	12	10	3	7	28.529325	28.838741	1.5849625	1.8024213	6	7	0	0	1	6	6	0	0	1	6	1	0	0	0	3.9197996	2.3101141	-2.2422411	-2.1809549	-0.5613867	-0.64028955	0.53741032	0.70537823	2.3836627	2.1939373	-2.3178949	-2.4582746	-0.5392409	-0.53807992	0.49192664	0.80591482	2.3437243	2.2552028	-2.0173466	-1.870954	-0.35454729	-0.49986199	0.66780323	0.85431087	2.6125028	2.4999866	9.4332418	8.0602417	4	1	0.36363637	0.1	0	6	17	16	4	1	11	10	2	2	4	1	0.36363637	0.1	13	9	0	0	9.7236147	7.5604777	5.8508425	5.1729641	3.284457	3.809401	3.7236147	4.5604777	5.430428	4.6983771	2.8176498	2.7531488	1.5344571	2.0713673	1.9663265	2.9663265	0	0	0	0	1.2743495	1.118625	0.94792604	0.80752075	6	6	-24.221611	7.1345716	7.2038841	3.7964928	-73.703773	-12.210882	-69.147896	-7.9921207	0.00013646	0.000320187	0	0	1.62E+10	1.98E+09	-4.9293208	-1.1568439	1.62E+10	1.98E+09	-25.53043	-11.132439	2.0414343	3.8902905	35.554096	4.6158848	35.680828	7.439589	4.5558786	4.2187614	-0.70500696	-0.81678236	-0.49468765	-0.42274049	0.13566189	0.083852582	2.0124328	1.9866716	-0.87723362	-1.370327	-0.47377303	-0.26386139	0.078926235	0.19742072	1.9564818	2.0564928	-0.45697552	-0.42888248	-0.24624968	-0.21605732	0.23986219	0.19305076	2.243305	2.2691667	0.15643932	0.012737607	6.570302	2.3620028	11.610435	6.818965	2.818404	2.2499313	-1.219412	1.068455	-0.56521904	1.068455	-0.393565	-1.4678738	0	0	3.9930258	4.4143071	3.8335502	3.6462815	-2.985889	0	3.6137271	14	14	14	1.0938377	1	10.724597	0	12	8.1000004	5.6122451	3.4082839	6.25	2.2857144	8.6742935	5.1411953	3.923228	2.0375628	4.2545938	1.3000227	2.8359361	1.0475509	6	2	3	2	0	0	-0.54500002	1.002	0.02461	-1.93198	1.6756936	2.9925811	-64248.586	-45854.699	-274831.78	-183894.05	-251.58867	-61.112549	-11.20056	-9.8385401	11.20056	9.8385401	-0.92609	-0.58873999	3.605309	3.6606224	0	0.45499974	0.16856758	0.69777441	0.84480917	1	6	0	1	4	1	0	0	1.7713014	0.98409289	-1.7713014	-0.98409289	0.16252932	0.25353727	0.18687959	0.37177253	22.994215	2.2085397	12.9667	17.061544	0	9.0208454	0	17.238026	30.972517	12.949531	44.125496	0	0	0	0	49.019615	0	0	0	0	0	0	11.908636	40.700764	13.566921	23.30262	6.6511192	0.2054178	0.67716181	0.36560345	0.58117402	0.36560345	0.23009294	0.79458219	0.32283816	0.63439655	0.41882598	0.42897877	0.092745222	35.960915	94.548569	64.00338	81.146294	64.00338	32.126675	139.10139	45.076206	111.05893	58.478485	75.098015	12.949531	0.5	0.5	1	1	1.1672437	3.1406932	-59183.902	-41918.805	-270227.19	-177800.31	-255.15875	-57.989578	-11.26601	-9.8834496	11.26601	9.8834496	-0.97039002	-0.49904999	986.84802	792.63965	417.15067	132.72563	639.73016	665.1803	916.81519	787.37335	359.41699	650.1153	465.11328	111.38602	162.31772	31.1383	175.06232	139.62477	175.06232	139.62477	3	3	0	0	2.3807609	2.3868716	0	1	0	0.80000001	-0.44330001	0.92460001	0	32.897186	23.236393	5.2587838	71.586647	9.1210184	76.155678	0	0	27.047791	3.185575	0	0	0	17.643185	70.572739	18.868406	0	0	14.960114	3.56074	3.4917901	71.586647	23.862217	0	14.960114	76.155678	9.1210184	3.185575	3.185575	0	32.897186	36.511589	70.572739	23.236393	5.2587838	0	0	1.9467249	2.1110718	1.4301785	1.3484192	0.76997662	0.23825771	111.9	43.09	0.61674827	0.72192812	4.4594316	4.321928	2.5064921	2.3442218	6.8707986	6.3056221	175.06232	139.62477	183.67255	172.29155	136.625	124.375	170.61348	149.40187	0	13.566921	0	17.742489	33.825527	86.372002	44.125496	12.949531	81.401527	31.30941	0.94215548	4.568294	0.028355947	0.16484201	3.1534598	3.0992005	2.873714	2.7293446	2.2584941	1.7850584	1.4402676	0.6602568	0.79505074	0.25925651	0.35476294	0.11003666	0.091629967	0.044519778	0.022747569	0.010078293	222.625	348.875	120.625	197.5	85.5	142.25	66.625	114	47.5	95.875	34.375	76.75	16.625	51.75	5.375	27.625	6.5954528	2.6925824	6.6520672	2.9154758	0.5	0.5	0.70710677	0.5	8.0622578	0.70710677	7.5828753	0.5	-1.8011436	-1.9891332	-1.7799757	-1.9867303	-1.7324468	-1.985678	-6.6392655	-6.658145	-6.629272	-6.6081691	-6.5677686	-6.4288044	1.1951046	1.1579359	319.125	189	445.625	262	360.125	166.5	174	46.875	79.375	17	30	7.875	7.5	3.375	1.875	0.75	0.95175439	0.17135325	0.45403376	0.077850878	0.48148394	0.29789823	0.44644794	0.31162587	0.43213707	0.27473885	0.50404304	0.30035618	0.58622748	0.31552923	0.73445994	0.36928648	1.1762784	0.85033143	1.7639116	0.94210261	0.13036542	0.73290032	0.18297911	0.84890312	0.26332098	1.2187068	0.41619036	3.1337507	0.55330914	4.5908208	1.1712043	5.2666216	2.1106722	5.7461066	2.2756336	5.5868449	1.2292969	1.2334358	291.73178	267.13998	358.625	329.5	883.375	735	661.375	483.875	409.375	234	185.75	68.125	81.375	24.375	30.25	8.875	7.5	3.375	1.875	0.75	564.25	546	215.75	221.875	49.25	67.5	11.75	21.25	2	7.375	0.25	1	0	0	174.108	139.129	211	120	12	11	50	46
Trans-Aconitic acid	2-aminobenzamide	No	OP	O=C(O)/C(=C/C(=O)O)/CC(=O)O	O=C(N)c1c(N)cccc1	2.0453002	2.2189722	-63985.156	-40148.902	-275420.91	-183499.97	-259.85785	-20.53467	-11.34053	-8.63622	11.34053	8.63622	-1.35823	0.053100001	19.372759	20.656343	321.73376	308.10962	321.73376	308.10962	0	1	0	1	2	0	4	0	6	1	0	6	18	18	6	2	12	3	12	10	3	6	28.529325	29.407166	1.5849625	1.6337314	6	7	0	0	0	6	8	0	0	2	6	1	0	0	0	3.9197996	2.4522195	-2.2422411	-2.2480648	-0.5613867	-0.58885878	0.53741032	0.64241576	2.3836627	2.2159851	-2.3178949	-2.4759295	-0.5392409	-0.50403792	0.49192664	0.71410692	2.3437243	2.3075993	-2.0173466	-1.9053283	-0.35454729	-0.43794417	0.66780323	0.78835034	2.6125028	2.5501466	9.4332418	8.3836555	4	1	0.36363637	0.1	0	6	17	18	4	1	11	10	2	2	4	1	0.36363637	0.1	13	11	0	0	9.7236147	7.5604777	5.8508425	5.3723497	3.284457	3.809401	3.7236147	4.5604777	5.430428	4.7152143	2.8176498	2.8588247	1.5344571	2.0773504	1.9663265	2.9831634	0	0	0	0	1.2743495	1.0295198	0.94792604	0.7406894	6	5	-24.221611	6.3706112	7.2038841	3.4829121	-73.703773	-16.029202	-69.147896	-11.524814	0.00013646	-1.05E-05	0	0	1.62E+10	1.60E+10	-4.9293208	-1.43739	1.62E+10	1.60E+10	-25.53043	-15.792413	2.0414343	4.9415522	35.554096	8.9780388	35.680828	9.4709711	4.5558786	4.5043888	-0.70500696	-0.81865031	-0.49468765	-0.39763567	0.13566189	0.088898718	2.0124328	2.0497088	-0.87723362	-1.3712355	-0.47377303	-0.27037066	0.078926235	0.16414806	1.9564818	2.1414514	-0.45697552	-0.42923671	-0.24624968	-0.20552336	0.23986219	0.20823753	2.243305	2.3566337	0.15643932	0.032059215	6.570302	2.8666456	11.610435	8.6487761	2.818404	1.0265099	-1.219412	0.30501065	-0.56521904	0.30501065	-0.393565	-1.0237041	0	0	3.9930258	4.5330167	3.8335502	3.9539866	-2.985889	0	3.6137271	14	14	14	1.0938377	1	10.724597	0	12	8.1000004	5.6122451	3.4082839	6.25	1.9911112	8.6742935	4.929759	3.923228	1.9419332	4.2545938	1.0737507	2.8359361	0.95732629	6	3	3	4	0	0	-0.54500002	0.175	0.02461	-1.35788	1.6756936	2.6798637	-64248.586	-40233.883	-274831.78	-182483.59	-251.58867	-14.18499	-11.20056	-9.05373	11.20056	9.05373	-0.92609	-0.13756	3.605309	3.8726499	1	0.45499974	0.35404745	0.69777441	0.69511789	1	6	0	1	4	1	0	0	1.7713014	1.147725	-1.7713014	-1.147725	0.16252932	0.21869878	0.18687959	0.31873158	22.994215	6.6995511	12.9667	19.270084	0	17.238026	0	17.238026	30.972517	0	44.125496	12.949531	0	0	0	24.509808	0	24.509808	0	0	0	0	0	40.700764	13.566921	23.30262	13.302238	0.2054178	0.73326886	0.36560345	0.50835174	0.36560345	0.17998688	0.79458219	0.26673114	0.63439655	0.49164829	0.42897877	0.086744271	35.960915	109.4653	64.00338	75.888779	64.00338	26.86916	139.10139	39.818691	111.05893	73.395218	75.098015	12.949531	0.5	0.40000001	1	0.66666669	1.1672437	2.4189439	-59183.902	-36224.391	-270227.19	-177306	-255.15875	-17.047489	-11.26601	-8.7795601	11.26601	8.7795601	-0.97039002	-0.05291	986.84802	637.98816	417.15067	220.45862	639.73016	432.83667	916.81519	622.68097	359.41699	254.52158	465.11328	365.53561	162.31772	17.930964	175.06232	149.284	175.06232	149.284	3	3	0	0	2.3807609	2.1646671	0	1	0	0.80000001	-0.44330001	0.36770001	0	65.794373	23.236393	5.2587838	71.586647	0	76.155678	0	0	27.047791	3.185575	0	0	0	17.643185	70.572739	18.868406	0	0	2.7567475	3.56074	3.9372301	71.586647	23.862217	0	0	76.155678	0	3.185575	3.185575	0	35.653934	36.511589	103.46992	23.236393	5.2587838	0	0	1.9467249	1.984935	1.4301785	1.6106752	0.76997662	0.35540438	111.9	69.110001	0.61674827	0.72192812	4.4594316	4.321928	2.5064921	2.1508632	6.8707986	6.3392239	175.06232	149.284	183.67255	183.82065	136.625	132.25	170.61348	157.31451	0	13.566921	0	35.484978	33.825527	72.142067	44.125496	12.949531	81.401527	49.051899	0.94215548	4.9430699	0.028355947	0.12181619	3.1534598	3.0457585	2.873714	2.4584846	2.2584941	1.4624206	1.4402676	0.74552757	0.79505074	0.40909031	0.35476294	0.16227962	0.091629967	0.046907317	0.022747569	0.009688074	222.625	391.75	120.625	223.125	85.5	161.125	66.625	141.75	47.5	121.875	34.375	99.5	16.625	58.5	5.375	26.625	6.5954528	1.5	6.6520672	1.8708287	0.5	0.5	0.70710677	0.5	8.0622578	0.5	7.5828753	0.70710677	-1.8011436	-2.289876	-1.7799757	-2.2656791	-1.7324468	-2.2632754	-6.6392655	-6.5443988	-6.629272	-6.4676003	-6.5677686	-6.3844833	1.1951046	1.1543583	319.125	107.75	445.625	119.75	360.125	86.75	174	46.625	79.375	26.375	30	11.375	7.5	3.375	1.875	0.75	0.95175439	0.2412723	0.45403376	0.093474425	0.48148394	1.3850446	0.44644794	1.2607645	0.43213707	1.4270899	0.50404304	1.713975	0.58622748	1.9282697	0.73445994	1.8566084	1.1762784	0.81833237	1.7639116	0.40691942	0.13036542	0.70068598	0.18297911	1.6926985	0.26332098	2.4731805	0.41619036	3.0386999	0.55330914	3.532249	1.1712043	4.1434016	2.1106722	5.2007809	2.2756336	5.1734214	1.2292969	1.2566659	291.73178	274.73492	358.625	345.25	883.375	744.5	661.375	452.375	409.375	225.125	185.75	88.25	81.375	38.875	30.25	13.25	7.5	3.375	1.875	0.75	564.25	636.75	215.75	332.625	49.25	138.375	11.75	41.625	2	12.5	0.25	1.875	0	0	174.108	136.15399	211	114	12	12	50	46
Trans-Aconitic acid	3-aminobenzamide	Yes	OP	O=C(O)/C(=C/C(=O)O)/CC(=O)O	O=C(N)c1cc(N)ccc1	2.0453002	2.9128702	-63985.156	-40146.035	-275420.91	-180242.09	-259.85785	-17.667191	-11.34053	-8.7824402	11.34053	8.7824402	-1.35823	-0.016759999	19.372759	20.656343	321.73376	309.42484	321.73376	309.42484	0	1	0	1	2	0	4	0	6	1	0	6	18	18	6	2	12	3	12	10	3	6	28.529325	29.407166	1.5849625	1.6337314	6	7	0	0	0	6	8	0	0	2	6	1	0	0	0	3.9197996	2.3725212	-2.2422411	-2.2426498	-0.5613867	-0.62760341	0.53741032	0.67294776	2.3836627	2.2047243	-2.3178949	-2.4631865	-0.5392409	-0.55508518	0.49192664	0.72158754	2.3437243	2.3067453	-2.0173466	-1.9001088	-0.35454729	-0.46194521	0.66780323	0.82784945	2.6125028	2.5379484	9.4332418	8.3836555	4	1	0.36363637	0.1	0	6	17	18	4	1	11	10	2	2	4	1	0.36363637	0.1	13	11	0	0	9.7236147	7.5604777	5.8508425	5.3723497	3.284457	3.809401	3.7236147	4.5604777	5.430428	4.6983771	2.8176498	2.8528416	1.5344571	2.0713673	1.9663265	2.9663265	0	0	0	0	1.2743495	1.0246773	0.94792604	0.7406894	6	5	-24.221611	-8.358572	7.2038841	3.4305058	-73.703773	-28.715572	-69.147896	-23.698578	0.00013646	1.13E-14	0	0	1.62E+10	3.17E+09	-4.9293208	-3.3980589	1.62E+10	3.17E+09	-25.53043	-16.74366	2.0414343	4.786902	35.554096	7.1527019	35.680828	7.1225986	4.5558786	5.0169935	-0.70500696	-0.81848097	-0.49468765	-0.41643015	0.13566189	0.10439644	2.0124328	2.0406981	-0.87723362	-1.3703313	-0.47377303	-0.29977974	0.078926235	0.17295158	1.9564818	2.1367977	-0.45697552	-0.42874932	-0.24624968	-0.21806337	0.23986219	0.22748029	2.243305	2.3474839	0.15643932	0	6.570302	2.9605122	11.610435	8.4000216	2.818404	1.1327678	-1.219412	0.3272489	-0.56521904	0.3272489	-0.393565	-1.0333688	0	0	3.9930258	4.5120902	3.8335502	3.9511769	-2.985889	0	3.6137271	14	14	14	1.0938377	1	10.724597	0	12	8.1000004	5.6122451	3.4082839	6.25	2.2857144	8.6742935	4.929759	3.923228	1.9419332	4.2545938	1.232622	2.8359361	0.95732629	6	3	3	4	0	0	-0.54500002	0.214	0.02461	-1.35788	1.6756936	2.9622891	-64248.586	-40231.828	-274831.78	-179540.73	-251.58867	-12.05693	-11.20056	-9.0565796	11.20056	9.0565796	-0.92609	-0.2687	3.605309	3.8689115	1	0.45499974	0.2592518	0.69777441	0.74074817	1	6	0	1	4	1	0	0	1.7713014	1.1207165	-1.7713014	-1.1207165	0.16252932	0.22267117	0.18687959	0.32645026	22.994215	8.9080906	12.9667	17.061544	0	17.238026	0	17.238026	30.972517	12.949531	44.125496	0	0	0	0	36.764713	0	12.254904	0	0	0	0	0	40.700764	13.566921	23.30262	13.302238	0.2054178	0.73326886	0.36560345	0.50835174	0.36560345	0.17998688	0.79458219	0.26673114	0.63439655	0.49164829	0.42897877	0.086744271	35.960915	109.4653	64.00338	75.888779	64.00338	26.86916	139.10139	39.818691	111.05893	73.395218	75.098015	12.949531	0.5	0.40000001	1	0.66666669	1.1672437	3.3761637	-59183.902	-36223.77	-270227.19	-174455.06	-255.15875	-16.428181	-11.26601	-8.8336496	11.26601	8.8336496	-0.97039002	-0.29469001	986.84802	726.82916	417.15067	188.43179	639.73016	538.3974	916.81519	726.82916	359.41699	201.24573	465.11328	525.58344	162.31772	0	175.06232	149.284	175.06232	149.284	3	3	0	0	2.3807609	2.3104734	0	1	0	0.1	-0.44330001	0.36770001	0	65.794373	23.236393	5.2587838	71.586647	0	76.155678	0	0	27.047791	3.185575	0	0	0	17.643185	70.572739	18.868406	0	0	2.7567475	3.56074	3.9372301	71.586647	23.862217	0	0	76.155678	0	3.185575	3.185575	0	35.653934	36.511589	103.46992	23.236393	5.2587838	0	0	1.9467249	2.2819862	1.4301785	1.4450009	0.76997662	0	111.9	69.110001	0.61674827	0.72192812	4.4594316	4.321928	2.5064921	2.2245147	6.8707986	6.3255587	175.06232	149.284	183.67255	183.82065	136.625	132.875	170.61348	157.33577	0	13.566921	0	35.484978	33.825527	72.142067	44.125496	12.949531	81.401527	49.051899	0.94215548	3.8083701	0.028355947	0.12455545	3.1534598	3.1180155	2.873714	2.6794379	2.2584941	1.6518432	1.4402676	0.74670166	0.79505074	0.36872867	0.35476294	0.1253714	0.091629967	0.040583614	0.022747569	0.007031963	222.625	402.75	120.625	235.125	85.5	166	66.625	137	47.5	116	34.375	97.125	16.625	68	5.375	40	6.5954528	0.5	6.6520672	6.5192022	0.5	6.5	0.70710677	0.5	8.0622578	0.5	7.5828753	1	-1.8011436	-2.130549	-1.7799757	-2.1158719	-1.7324468	-2.086416	-6.6392655	-6.4716015	-6.629272	-6.3655396	-6.5677686	-6.1932883	1.1951046	1.1638968	319.125	115.25	445.625	127.75	360.125	99.375	174	43.375	79.375	21.5	30	9.5	7.5	3	1.875	0.625	0.95175439	0.20557229	0.45403376	0.077554747	0.48148394	0.99976277	0.44644794	0.91752177	0.43213707	0.9850108	0.50404304	1.1728066	0.58622748	1.2709842	0.73445994	1.2141224	1.1762784	0.62740135	1.7639116	0.53619069	0.13036542	0.48903179	0.18297911	1.0544099	0.26332098	1.7602912	0.41619036	2.3844273	0.55330914	2.8466473	1.1712043	4.1100221	2.1106722	5.5357985	2.2756336	5.4688854	1.2292969	1.2454638	291.73178	276.60376	358.625	344.5	883.375	790.75	661.375	490.75	409.375	237.75	185.75	86.875	81.375	34.125	30.25	10.625	7.5	3	1.875	0.625	564.25	675.5	215.75	363	49.25	138.375	11.75	43.5	2	12.625	0.25	1.125	0	0	174.108	136.15399	211	117	12	11	50	46
Trans-Aconitic acid	4-aminobenzamide	No	OP	O=C(O)/C(=C/C(=O)O)/CC(=O)O	O=C(N)c1ccc(N)cc1	2.0453002	4.4805217	-63985.156	-40146.586	-275420.91	-179483.05	-259.85785	-10.32704	-11.34053	-8.7868795	11.34053	8.7868795	-1.35823	-0.032740001	19.372759	20.656343	321.73376	312.63528	321.73376	312.63528	0	1	0	1	2	0	4	0	6	1	0	6	18	18	6	2	12	3	12	10	3	6	28.529325	29.407166	1.5849625	1.6337314	6	7	0	0	0	6	8	0	0	2	6	1	0	0	0	3.9197996	2.3101141	-2.2422411	-2.2409937	-0.5613867	-0.65709436	0.53741032	0.6985597	2.3836627	2.2014573	-2.3178949	-2.4608822	-0.5392409	-0.56988186	0.49192664	0.73287308	2.3437243	2.3064835	-2.0173466	-1.8985142	-0.35454729	-0.48230898	0.66780323	0.85955071	2.6125028	2.5343852	9.4332418	8.3836555	4	1	0.36363637	0.1	0	6	17	18	4	1	11	10	2	2	4	1	0.36363637	0.1	13	11	0	0	9.7236147	7.5604777	5.8508425	5.3723497	3.284457	3.809401	3.7236147	4.5604777	5.430428	4.6983771	2.8176498	2.8528416	1.5344571	2.0713673	1.9663265	2.9663265	0	0	0	0	1.2743495	1.0217936	0.94792604	0.7406894	6	6	-24.221611	-5.0843997	7.2038841	3.3151786	-73.703773	-25.536432	-69.147896	-20.521086	0.00013646	7.51E-14	0	0	1.62E+10	7.04E+09	-4.9293208	-1.4797304	1.62E+10	7.04E+09	-25.53043	-16.780739	2.0414343	4.7982702	35.554096	6.7852702	35.680828	7.3232369	4.5558786	5.0153461	-0.70500696	-0.81820464	-0.49468765	-0.42756274	0.13566189	0.1055593	2.0124328	2.0364206	-0.87723362	-1.3704008	-0.47377303	-0.30048057	0.078926235	0.17859694	1.9564818	2.1343236	-0.45697552	-0.42876142	-0.24624968	-0.22719409	0.23986219	0.23269668	2.243305	2.3429961	0.15643932	0	6.570302	2.9153798	11.610435	8.605938	2.818404	1.2316905	-1.219412	0.29679665	-0.56521904	0.29679665	-0.393565	-1.0096807	0	0	3.9930258	4.5291176	3.8335502	3.9534633	-2.985889	0	3.6137271	14	14	14	1.0938377	1	10.724597	0	12	8.1000004	5.6122451	3.4082839	6.25	2.2857144	8.6742935	4.929759	3.923228	1.9419332	4.2545938	1.232622	2.8359361	0.95732629	6	3	3	4	0	0	-0.54500002	0.177	0.02461	-1.35788	1.6756936	2.9372461	-64248.586	-40234.129	-274831.78	-178776.42	-251.58867	-14.45479	-11.20056	-9.0775003	11.20056	9.0775003	-0.92609	-0.19419999	3.605309	3.8689115	1	0.45499974	0.17424335	0.69777441	0.82575667	1	6	0	1	4	1	0	0	1.7713014	1.1186724	-1.7713014	-1.1186724	0.16252932	0.22303516	0.18687959	0.32704726	22.994215	8.9080906	12.9667	17.061544	0	17.238026	0	17.238026	30.972517	12.949531	44.125496	0	0	0	0	49.019615	0	0	0	0	0	0	0	40.700764	13.566921	23.30262	13.302238	0.2054178	0.73326886	0.36560345	0.50835174	0.36560345	0.17998688	0.79458219	0.26673114	0.63439655	0.49164829	0.42897877	0.086744271	35.960915	109.4653	64.00338	75.888779	64.00338	26.86916	139.10139	39.818691	111.05893	73.395218	75.098015	12.949531	0.5	0.5	1	1	1.1672437	4.1594172	-59183.902	-36224.359	-270227.19	-173775.84	-255.15875	-17.015091	-11.26601	-8.8759699	11.26601	8.8759699	-0.97039002	-0.28913999	986.84802	770.76691	417.15067	134.30101	639.73016	636.46588	916.81519	770.76691	359.41699	235.88615	465.11328	534.88074	162.31772	0	175.06232	149.284	175.06232	149.284	3	3	0	0	2.3807609	2.3792841	0	1	0	0.80000001	-0.44330001	0.36770001	0	65.794373	23.236393	5.2587838	71.586647	0	76.155678	0	0	27.047791	3.185575	0	0	0	17.643185	70.572739	18.868406	0	0	2.7567475	3.56074	3.9372301	71.586647	23.862217	0	0	76.155678	0	3.185575	3.185575	0	35.653934	36.511589	103.46992	23.236393	5.2587838	0	0	1.9467249	2.3901646	1.4301785	1.3323669	0.76997662	0	111.9	69.110001	0.61674827	0.72192812	4.4594316	4.321928	2.5064921	2.3442218	6.8707986	6.3056221	175.06232	149.284	183.67255	183.82065	136.625	133.25	170.61348	157.70715	0	13.566921	0	35.484978	33.825527	72.142067	44.125496	12.949531	81.401527	49.051899	0.94215548	3.2090032	0.028355947	0.14659829	3.1534598	3.1553359	2.873714	2.8464582	2.2584941	1.7411575	1.4402676	0.72103351	0.79505074	0.32198253	0.35476294	0.10467169	0.091629967	0.037697069	0.022747569	0.011020286	222.625	401.625	120.625	235.625	85.5	167.375	66.625	135.25	47.5	111	34.375	89.875	16.625	68.5	5.375	42.25	6.5954528	0.5	6.6520672	0.5	0.5	0.70710677	0.70710677	0.5	8.0622578	0.5	7.5828753	0.70710677	-1.8011436	-2.1138227	-1.7799757	-2.0892086	-1.7324468	-2.088433	-6.6392655	-6.6319566	-6.629272	-6.5329041	-6.5677686	-6.4730902	1.1951046	1.168901	319.125	126.25	445.625	151.375	360.125	103.875	174	37.25	79.375	16.625	30	8	7.5	2.75	1.875	0.875	0.95175439	0.17176998	0.45403376	0.071164511	0.48148394	0.61077356	0.44644794	0.60461211	0.43213707	0.65250081	0.50404304	0.68821162	0.58622748	0.66166556	0.73445994	0.66872382	1.1762784	0.54130256	1.7639116	0.57792807	0.13036542	0.089084595	0.18297911	0.31494364	0.26332098	0.89099669	0.41619036	1.6247994	0.55330914	2.5816176	1.1712043	4.516726	2.1106722	5.7285838	2.2756336	5.6036353	1.2292969	1.2357669	291.73178	275.84085	358.625	340.875	883.375	805.625	661.375	518.75	409.375	238.125	185.75	79.625	81.375	28.75	30.25	9.625	7.5	2.75	1.875	0.875	564.25	679.375	215.75	367.375	49.25	134.25	11.75	42.375	2	12.125	0.25	1.625	0	0	174.108	136.15399	211	120	12	11	50	46
Trans-Aconitic acid	2-methoxybenzamide	Yes	OP	O=C(O)/C(=C/C(=O)O)/CC(=O)O	O=C(N)c1c(OC)cccc1	2.0453002	2.995384	-63985.156	-46021.211	-275420.91	-220117.41	-259.85785	-52.575859	-11.34053	-9.8292398	11.34053	9.8292398	-1.35823	-0.22973999	19.372759	22.785137	321.73376	331.2854	321.73376	331.2854	0	1	0	1	2	0	4	0	6	2	0	6	18	20	6	1	12	3	12	11	3	7	28.529325	31.909237	1.5849625	1.5954618	6	8	0	0	0	6	9	0	0	1	6	2	0	0	0	3.9197996	2.4881821	-2.2422411	-2.2654669	-0.5613867	-0.60670066	0.53741032	0.59648627	2.3836627	2.243989	-2.3178949	-2.4597352	-0.5392409	-0.52045107	0.49192664	0.70086473	2.3437243	2.3465519	-2.0173466	-1.9759095	-0.35454729	-0.42278418	0.66780323	0.77380407	2.6125028	2.5452759	9.4332418	12.052863	4	2	0.36363637	0.18181819	0	6	17	20	4	1	11	11	2	2	4	2	0.36363637	0.18181819	13	13	0	0	9.7236147	8.2675848	5.8508425	6.203248	3.284457	4.809401	3.7236147	5.5604777	5.430428	5.2532187	2.8176498	3.1825221	1.5344571	2.0773504	1.9663265	2.9831634	0	0	0	0	1.2743495	1.0205232	0.94792604	0.7401346	6	5	-24.221611	9.1858606	7.2038841	3.6539509	-73.703773	-17.504257	-69.147896	-12.714058	0.00013646	7.42E-05	0	0	1.62E+10	2.90E+11	-4.9293208	-5.1534839	1.62E+10	2.90E+11	-25.53043	-10.024281	2.0414343	4.1390438	35.554096	9.4207306	35.680828	14.10685	4.5558786	4.7901993	-0.70500696	-0.81727076	-0.49468765	-0.41602466	0.13566189	0.041961316	2.0124328	2.090493	-0.87723362	-1.3703688	-0.47377303	-0.30818439	0.078926235	0.14831755	1.9564818	2.1930437	-0.45697552	-0.48356402	-0.24624968	-0.20568039	0.23986219	0.16514039	2.243305	2.3768101	0.15643932	0.11476196	6.570302	2.8410974	11.610435	7.4527621	2.818404	2.8699589	-1.219412	0.96922112	-0.56521904	0.96922112	-0.393565	-1.462338	0	0	3.9930258	4.470387	3.8335502	4.2481294	-2.985889	0	3.6137271	14	14	14	1.0938377	1	10.724597	0	12	9.090909	5.6122451	4.1326532	6.25	2.2145329	8.6742935	6.1692924	3.923228	2.6813617	4.2545938	1.3794875	2.8359361	1.5038276	6	3	3	2	0	0	-0.54500002	0.80299997	0.02461	-1.68738	1.6756936	3.8320785	-64248.586	-46155.191	-274831.78	-217576.3	-251.58867	-52.745579	-11.20056	-9.2454205	11.20056	9.2454205	-0.92609	-0.1874	3.605309	4.2549458	0	0.45499974	0.4524762	0.69777441	0.65973771	1	6	0	1	4	2	0	0	1.7713014	1.178712	-1.7713014	-1.178712	0.16252932	0.2137899	0.18687959	0.31032941	22.994215	24.997658	12.9667	40.524761	0	0	0	17.238026	30.972517	0	44.125496	12.949531	0	0	0	24.509808	0	24.509808	0	0	0	0	0	40.700764	13.566921	23.30262	9.1548758	0.2054178	0.78697503	0.36560345	0.42843127	0.36560345	0.1356919	0.79458219	0.21302497	0.63439655	0.57156873	0.42897877	0.077333078	35.960915	131.78006	64.00338	71.741409	64.00338	22.721796	139.10139	35.671326	111.05893	95.709976	75.098015	12.949531	0.5	0.40000001	1	0.66666669	1.1672437	3.1997139	-59183.902	-42331.336	-270227.19	-213919.22	-255.15875	-46.415001	-11.26601	-9.5819902	11.26601	9.5819902	-0.97039002	-0.27965	986.84802	748.55542	417.15067	320.70947	639.73016	467.61383	916.81519	708.78748	359.41699	284.96066	465.11328	415.4754	162.31772	48.119312	175.06232	167.45139	175.06232	167.45139	3	3	0	0	2.3807609	2.2252886	0	1	0	0.81818181	-0.44330001	0.79409999	0	43.897076	23.236393	5.2587838	71.586647	0	76.155678	0	0	27.047791	3.185575	35.383869	0	0	17.643185	70.572739	18.868406	0	0	5.2434282	3.56074	4.1511898	71.586647	23.862217	0	10.999887	76.155678	0	3.185575	8.4290028	0	32.897186	36.511589	70.572739	23.236393	5.2587838	0	35.383869	1.9467249	2.0149269	1.4301785	1.5749452	0.76997662	0.68258744	111.9	52.32	0.61674827	0.68403846	4.4594316	4.4594316	2.5064921	2.2482128	6.8707986	6.6247077	175.06232	167.45139	183.67255	204.23987	136.625	148.125	170.61348	175.71942	0	16.070677	0	17.742489	33.825527	109.55946	44.125496	12.949531	81.401527	33.813168	0.94215548	4.0601296	0.028355947	0.15315774	3.1534598	2.8882437	2.873714	2.047636	2.2584941	1.1467565	1.4402676	0.61992443	0.79505074	0.33780265	0.35476294	0.17412442	0.091629967	0.06564714	0.022747569	0.014935332	222.625	429.625	120.625	243.625	85.5	187.125	66.625	170.625	47.5	153.375	34.375	119.25	16.625	54.875	5.375	21.125	6.5954528	6.9462218	6.6520672	0.5	0.5	6.9641943	0.70710677	0.5	8.0622578	5.6789083	7.5828753	5.8736701	-1.8011436	-2.1979072	-1.7799757	-2.1844244	-1.7324468	-2.1637459	-6.6392655	-6.5606351	-6.629272	-6.5491452	-6.5677686	-6.4149785	1.1951046	1.1639451	319.125	158.875	445.625	169.75	360.125	120.625	174	58.25	79.375	28	30	14.625	7.5	5.625	1.875	1.25	0.95175439	0.18704075	0.45403376	0.090842493	0.48148394	1.1345094	0.44644794	1.0050646	0.43213707	1.1391844	0.50404304	1.3472755	0.58622748	1.5076864	0.73445994	1.6306984	1.1762784	0.93731308	1.7639116	0.82503015	0.13036542	0.69701868	0.18297911	1.8703523	0.26332098	2.5844564	0.41619036	2.8060052	0.55330914	2.9317362	1.1712043	3.2543135	2.1106722	3.5785017	2.2756336	3.3773339	1.2292969	1.290599	291.73178	297.052	358.625	383.375	883.375	716	661.375	387.75	409.375	194.875	185.75	81.125	81.375	35	30.25	15.5	7.5	5.625	1.875	1.25	564.25	557.125	215.75	218	49.25	74.25	11.75	22.875	2	7	0.25	0.875	0	0	174.108	151.16499	211	150	12	14	50	50
Trans-Aconitic acid	3-methoxybenzamide	No	OP	O=C(O)/C(=C/C(=O)O)/CC(=O)O	O=C(N)c1cc(OC)ccc1	2.0453002	2.4372683	-63985.156	-46021.992	-275420.91	-214664.83	-259.85785	-53.3853	-11.34053	-9.2864799	11.34053	9.2864799	-1.35823	-0.23553	19.372759	22.785137	321.73376	336.28265	321.73376	336.28265	0	1	0	1	2	0	4	0	6	2	0	6	18	20	6	1	12	3	12	11	3	7	28.529325	31.909237	1.5849625	1.5954618	6	8	0	0	0	6	9	0	0	1	6	2	0	0	0	3.9197996	2.3716021	-2.2422411	-2.2609313	-0.5613867	-0.6138984	0.53741032	0.58952153	2.3836627	2.2287364	-2.3178949	-2.4584732	-0.5392409	-0.53748995	0.49192664	0.68307871	2.3437243	2.3453846	-2.0173466	-1.9707453	-0.35454729	-0.42037818	0.66780323	0.77024698	2.6125028	2.5346987	9.4332418	12.052863	4	2	0.36363637	0.18181819	0	6	17	20	4	1	11	11	2	2	4	2	0.36363637	0.18181819	13	13	0	0	9.7236147	8.2675848	5.8508425	6.203248	3.284457	4.809401	3.7236147	5.5604777	5.430428	5.236382	2.8176498	3.1765389	1.5344571	2.0713673	1.9663265	2.9663265	0	0	0	0	1.2743495	1.0222485	0.94792604	0.7401346	6	6	-24.221611	6.3951464	7.2038841	3.5340168	-73.703773	-19.41781	-69.147896	-7.9871197	0.00013646	9.01E-05	0	0	1.62E+10	4.57E+10	-4.9293208	-5.2762184	1.62E+10	4.57E+10	-25.53043	-12.224558	2.0414343	4.1874585	35.554096	10.522232	35.680828	6.6607008	4.5558786	11.43069	-0.70500696	-0.81699502	-0.49468765	-0.43150508	0.13566189	0.04745524	2.0124328	2.0783234	-0.87723362	-1.3703276	-0.47377303	-0.34432814	0.078926235	0.14298879	1.9564818	2.1860728	-0.45697552	-0.48338237	-0.24624968	-0.20834	0.23986219	0.16043587	2.243305	2.3665345	0.15643932	0.014320168	6.570302	2.9072011	11.610435	7.5155182	2.818404	2.940567	-1.219412	0.92007327	-0.56521904	0.92007327	-0.393565	-1.4282674	0	0	3.9930258	4.4551148	3.8335502	4.2460785	-2.985889	0	3.6137271	14	14	14	1.0938377	1	10.724597	0	12	9.090909	5.6122451	4.1326532	6.25	2.5	8.6742935	6.1692924	3.923228	2.6813617	4.2545938	1.557312	2.8359361	1.5038276	6	3	3	2	0	0	-0.54500002	0.84200001	0.02461	-1.68738	1.6756936	2.4007616	-64248.586	-46150.121	-274831.78	-213193.36	-251.58867	-47.803028	-11.20056	-9.1571102	11.20056	9.1571102	-0.92609	-0.40705001	3.605309	4.2512074	0	0.45499974	0.29971701	0.69777441	0.70388353	1	6	0	1	4	2	0	0	1.7713014	1.1404934	-1.7713014	-1.1404934	0.16252932	0.21883751	0.18687959	0.3207891	22.994215	27.206198	12.9667	38.316223	0	0	0	17.238026	30.972517	12.949531	44.125496	0	0	0	0	36.764713	0	12.254904	0	0	0	0	0	40.700764	13.566921	23.30262	9.1548758	0.2054178	0.78697503	0.36560345	0.42843127	0.36560345	0.1356919	0.79458219	0.21302497	0.63439655	0.57156873	0.42897877	0.077333078	35.960915	131.78006	64.00338	71.741409	64.00338	22.721796	139.10139	35.671326	111.05893	95.709976	75.098015	12.949531	0.5	0.5	1	1	1.1672437	2.4602141	-59183.902	-42333.41	-270227.19	-209065.2	-255.15875	-52.27676	-11.26601	-9.3828201	11.26601	9.3828201	-0.97039002	-0.35644999	986.84802	902.12683	417.15067	269.89685	639.73016	633.85114	916.81519	900.50568	359.41699	277.06885	465.11328	623.40216	162.31772	1.6558236	175.06232	167.45139	175.06232	167.45139	3	3	0	0	2.3807609	2.442914	0	1	0	0.18181819	-0.44330001	0.79409999	0	43.897076	23.236393	5.2587838	71.586647	0	76.155678	0	0	27.047791	3.185575	35.383869	0	0	17.643185	70.572739	18.868406	0	0	5.2434282	3.56074	4.1511898	71.586647	23.862217	0	10.999887	76.155678	0	3.185575	8.4290028	0	32.897186	36.511589	70.572739	23.236393	5.2587838	0	35.383869	1.9467249	2.3334084	1.4301785	1.5964022	0.76997662	0.27923176	111.9	52.32	0.61674827	0.68403846	4.4594316	4.4594316	2.5064921	2.4086046	6.8707986	6.6027679	175.06232	167.45139	183.67255	204.23987	136.625	147.875	170.61348	170.41339	0	16.070677	0	17.742489	33.825527	109.55946	44.125496	12.949531	81.401527	33.813168	0.94215548	5.0051484	0.028355947	0.19775978	3.1534598	2.941407	2.873714	2.2728724	2.2584941	1.3862908	1.4402676	0.56084126	0.79505074	0.23217136	0.35476294	0.092002586	0.091629967	0.033553623	0.022747569	0.005790888	222.625	439	120.625	256.125	85.5	193.125	66.625	163	47.5	131.375	34.375	98.25	16.625	57.875	5.375	33	6.5954528	6.5	6.6520672	6.5192022	0.5	0.5	0.70710677	0.5	8.0622578	0.5	7.5828753	0.70710677	-1.8011436	-2.1421161	-1.7799757	-2.1287825	-1.7324468	-2.1233294	-6.6392655	-6.4073396	-6.629272	-6.3706994	-6.5677686	-6.1575761	1.1951046	1.1720406	319.125	153.5	445.625	192.25	360.125	135.25	174	47.125	79.375	17.75	30	7.125	7.5	2.875	1.875	0.625	0.95175439	0.1223301	0.45403376	0.048312884	0.48148394	0.6557731	0.44644794	0.57908589	0.43213707	0.65317345	0.50404304	0.77698535	0.58622748	0.94503182	0.73445994	0.96026289	1.1762784	0.76151299	1.7639116	0.48754361	0.13036542	0.68025154	0.18297911	1.3320113	0.26332098	2.0154154	0.41619036	2.9007404	0.55330914	4.3531113	1.1712043	5.1898084	2.1106722	5.6365938	2.2756336	5.6027002	1.2292969	1.2812666	291.73178	298.92297	358.625	383	883.375	743.25	661.375	430.375	409.375	202.875	185.75	67	81.375	23.625	30.25	7.875	7.5	2.875	1.875	0.625	564.25	589.75	215.75	238.125	49.25	67.625	11.75	19.875	2	5.875	0.25	0.75	0	0	174.108	151.16499	211	156	12	13	50	50
Trans-Aconitic acid	4-methoxybenzamide	Yes	OP	O=C(O)/C(=C/C(=O)O)/CC(=O)O	O=C(N)c1ccc(OC)cc1	2.0453002	2.7908022	-63985.156	-46022.719	-275420.91	-212638.92	-259.85785	-54.113819	-11.34053	-9.3162498	11.34053	9.3162498	-1.35823	-0.16508999	19.372759	22.785137	321.73376	335.47723	321.73376	335.47723	0	1	0	1	2	0	4	0	6	2	0	6	18	20	6	1	12	3	12	11	3	7	28.529325	31.909237	1.5849625	1.5954618	6	8	0	0	0	6	9	0	0	1	6	2	0	0	0	3.9197996	2.2813592	-2.2422411	-2.259567	-0.5613867	-0.60869431	0.53741032	0.61790943	2.3836627	2.2241788	-2.3178949	-2.4582722	-0.5392409	-0.52005011	0.49192664	0.67466301	2.3437243	2.3450496	-2.0173466	-1.9693396	-0.35454729	-0.4403376	0.66780323	0.78541851	2.6125028	2.5315619	9.4332418	12.052863	4	2	0.36363637	0.18181819	0	6	17	20	4	1	11	11	2	2	4	2	0.36363637	0.18181819	13	13	0	0	9.7236147	8.2675848	5.8508425	6.203248	3.284457	4.809401	3.7236147	5.5604777	5.430428	5.236382	2.8176498	3.1765389	1.5344571	2.0713673	1.9663265	2.9663265	0	0	0	0	1.2743495	1.0443177	0.94792604	0.7401346	6	7	-24.221611	11.421377	7.2038841	3.6022806	-73.703773	-15.469931	-69.147896	-4.0764575	0.00013646	3.76E-14	0	0	1.62E+10	3.32E+09	-4.9293208	-5.5599508	1.62E+10	3.32E+09	-25.53043	-11.852871	2.0414343	4.2032394	35.554096	10.610707	35.680828	7.6923141	4.5558786	11.393473	-0.70500696	-0.81698471	-0.49468765	-0.42801765	0.13566189	0.055204235	2.0124328	2.0724409	-0.87723362	-1.3703341	-0.47377303	-0.3240791	0.078926235	0.14551947	1.9564818	2.1824493	-0.45697552	-0.48338148	-0.24624968	-0.20907372	0.23986219	0.16667524	2.243305	2.3612549	0.15643932	0.010801971	6.570302	2.8965302	11.610435	7.5536389	2.818404	3.0559096	-1.219412	0.91999841	-0.56521904	0.91999841	-0.393565	-1.4228939	0	0	3.9930258	4.4672742	3.8335502	4.2477112	-2.985889	0	3.6137271	14	14	14	1.0938377	1	10.724597	0	12	9.090909	5.6122451	4.1326532	6.25	2.5	8.6742935	6.1692924	3.923228	2.6813617	4.2545938	1.557312	2.8359361	1.5038276	6	3	3	2	0	0	-0.54500002	0.80500001	0.02461	-1.68738	1.6756936	2.9642148	-64248.586	-46151.426	-274831.78	-211369.16	-251.58867	-49.903641	-11.20056	-9.2033005	11.20056	9.2033005	-0.92609	-0.37575999	3.605309	4.2512074	0	0.45499974	0.14604449	0.69777441	0.85708708	1	6	0	1	4	2	0	0	1.7713014	1.1375433	-1.7713014	-1.1375433	0.16252932	0.21933587	0.18687959	0.32162181	22.994215	27.206198	12.9667	38.316223	0	0	0	17.238026	30.972517	12.949531	44.125496	0	0	0	0	49.019615	0	0	0	0	0	0	0	40.700764	13.566921	23.30262	9.1548758	0.2054178	0.78697503	0.36560345	0.42843127	0.36560345	0.1356919	0.79458219	0.21302497	0.63439655	0.57156873	0.42897877	0.077333078	35.960915	131.78006	64.00338	71.741409	64.00338	22.721796	139.10139	35.671326	111.05893	95.709976	75.098015	12.949531	0.5	0.42857143	1	0.75	1.1672437	2.9696717	-59183.902	-42333.941	-270227.19	-207259.55	-255.15875	-52.806019	-11.26601	-9.3819904	11.26601	9.3819904	-0.97039002	-0.28814	986.84802	1021.5976	417.15067	148.96545	639.73016	874.22925	916.81519	1020.0005	359.41699	240.87384	465.11328	779.1087	162.31772	1.6150984	175.06232	167.45139	175.06232	167.45139	3	4	0	0	2.3807609	2.5996466	0	1	0	0.81818181	-0.44330001	0.79409999	0	43.897076	23.236393	5.2587838	71.586647	0	76.155678	0	0	27.047791	3.185575	35.383869	0	0	17.643185	70.572739	18.868406	0	0	5.2434282	3.56074	4.1511898	71.586647	23.862217	0	10.999887	76.155678	0	3.185575	8.4290028	0	32.897186	36.511589	70.572739	23.236393	5.2587838	0	35.383869	1.9467249	2.6823459	1.4301785	1.248961	0.76997662	0.27878299	111.9	52.32	0.61674827	0.68403846	4.4594316	4.4594316	2.5064921	2.5410447	6.8707986	6.5738969	175.06232	167.45139	183.67255	204.23987	136.625	144.75	170.61348	171.24382	0	16.070677	0	17.742489	33.825527	109.55946	44.125496	12.949531	81.401527	33.813168	0.94215548	5.7777185	0.028355947	0.19744363	3.1534598	2.9825158	2.873714	2.3541722	2.2584941	1.4364007	1.4402676	0.55877298	0.79505074	0.23032868	0.35476294	0.086978264	0.091629967	0.033950612	0.022747569	0.004726995	222.625	443.375	120.625	259.25	85.5	192.75	66.625	160.75	47.5	135.75	34.375	101.875	16.625	65.5	5.375	39.625	6.5954528	0.5	6.6520672	0.5	0.5	0.70710677	0.70710677	0.5	8.0622578	0.5	7.5828753	0.70710677	-1.8011436	-2.1104138	-1.7799757	-2.1099284	-1.7324468	-2.0933106	-6.6392655	-6.4074283	-6.629272	-6.3240848	-6.5677686	-6.3221684	1.1951046	1.1757103	319.125	168.875	445.625	204.875	360.125	141	174	45.5	79.375	17.125	30	7.875	7.5	2.5	1.875	0.5	0.95175439	0.11997406	0.45403376	0.052099533	0.48148394	0.69625354	0.44644794	0.69731128	0.43213707	0.99574584	0.50404304	1.2582181	0.58622748	1.4440287	0.73445994	0.87712914	1.1762784	0.088403128	1.7639116	0.41167235	0.13036542	0.82210129	0.18297911	1.6333593	0.26332098	2.3517029	0.41619036	3.4187515	0.55330914	4.7999978	1.1712043	5.8536463	2.1106722	6.1035085	2.2756336	6.0469999	1.2292969	1.2733648	291.73178	298.0293	358.625	379.5	883.375	765.625	661.375	449.875	409.375	206.625	185.75	65.5	81.375	23.125	30.25	8.375	7.5	2.5	1.875	0.5	564.25	596.75	215.75	245	49.25	65.625	11.75	20	2	6	0.25	0.5	0	0	174.108	151.16499	211	162	12	13	50	50
Trans-Aconitic acid	2-methylbenzamide	Yes	OP	O=C(O)/C(=C/C(=O)O)/CC(=O)O	O=C(N)c1c(C)cccc1	2.0453002	3.3556333	-63985.156	-38641.793	-275420.91	-181376.33	-259.85785	-22.184971	-11.34053	-9.5841103	11.34053	9.5841103	-1.35823	-0.076520003	19.372759	21.983137	321.73376	316.92264	321.73376	316.92264	0	1	0	1	2	0	4	0	6	1	0	6	18	19	6	1	12	2	12	10	3	7	28.529325	28.181297	1.5849625	1.4832262	6	8	0	0	0	6	9	0	0	1	6	1	0	0	0	3.9197996	2.4522195	-2.2422411	-2.2949464	-0.5613867	-0.52643955	0.53741032	0.58827847	2.3836627	2.2725887	-2.3178949	-2.4642794	-0.5392409	-0.42567736	0.49192664	0.6819995	2.3437243	2.3768928	-2.0173466	-2.0001154	-0.35454729	-0.3971394	0.66780323	0.72206765	2.6125028	2.5794847	9.4332418	10.136863	4	1	0.36363637	0.1	0	6	17	19	4	1	11	10	2	2	4	1	0.36363637	0.1	13	12	0	0	9.7236147	7.5604777	5.8508425	5.7949996	3.284457	4.809401	3.7236147	5.5604777	5.430428	4.7152143	2.8176498	3.0701497	1.5344571	2.5773504	1.9663265	3.5605135	0	0	0	0	1.2743495	0.98571372	0.94792604	0.6982491	6	5	-24.221611	9.7442207	7.2038841	2.2760367	-73.703773	-11.468521	-69.147896	-3.2829742	0.00013646	0.000135167	0	0	1.62E+10	2.68E+11	-4.9293208	-2.0331864	1.62E+10	2.68E+11	-25.53043	-11.72131	2.0414343	4.0835924	35.554096	6.7316403	35.680828	6.6674309	4.5558786	8.1855469	-0.70500696	-0.81704086	-0.49468765	-0.34146017	0.13566189	0.060865533	2.0124328	2.103482	-0.87723362	-1.3703308	-0.47377303	-0.22331063	0.078926235	0.1405925	1.9564818	2.1954825	-0.45697552	-0.4791854	-0.24624968	-0.18358403	0.23986219	0.16048983	2.243305	2.3959639	0.15643932	0.041193821	6.570302	1.9822016	11.610435	6.4323268	2.818404	1.8845091	-1.219412	1.4805064	-0.56521904	1.4805064	-0.393565	-1.6933185	0	0	3.9930258	4.2678919	3.8335502	4.040843	-2.985889	0	3.6137271	14	14	14	1.0938377	1	10.724597	0	12	8.1000004	5.6122451	3.4082839	6.25	1.9911112	8.6742935	5.2554688	3.923228	2.0894046	4.2545938	1.1643749	2.8359361	1.09808	6	2	3	2	0	0	-0.54500002	1.145	0.02461	-2.11092	1.6756936	3.5351949	-64248.586	-38732.316	-274831.78	-180127.56	-251.58867	-20.58934	-11.20056	-9.59478	11.20056	9.59478	-0.92609	-0.18227001	3.605309	4.0626645	0	0.45499974	0.35455284	0.69777441	0.68002295	1	6	0	1	4	1	0	0	1.7713014	0.94060105	-1.7713014	-0.94060105	0.16252932	0.26552799	0.18687959	0.38895503	22.994215	15.004698	12.9667	17.061544	0	0	0	17.238026	30.972517	12.949531	44.125496	0	0	0	0	33.211121	0	36.764713	0	0	0	0	0	40.700764	13.566921	23.30262	6.6511192	0.2054178	0.78243309	0.36560345	0.59163827	0.36560345	0.13262282	0.79458219	0.21756692	0.63439655	0.40836176	0.42897877	0.084944107	35.960915	119.2801	64.00338	90.193871	64.00338	20.21804	139.10139	33.167572	111.05893	62.253799	75.098015	12.949531	0.5	0.40000001	1	0.66666669	1.1672437	3.375421	-59183.902	-35571.645	-270227.19	-176212.33	-255.15875	-22.473249	-11.26601	-9.6924801	11.26601	9.6924801	-0.97039002	-0.080159999	986.84802	640.38373	417.15067	223.19135	639.73016	428.07513	916.81519	629.50098	359.41699	270.05072	465.11328	357.47525	162.31772	12.857742	175.06232	152.44768	175.06232	152.44768	3	3	0	0	2.3807609	2.1766391	0	1	0	0.1	-0.44330001	1.09392	0	32.897186	23.236393	5.2587838	71.586647	0	76.155678	0	0	30.233366	3.185575	0	0	0	17.643185	70.572739	18.868406	0	0	33.326015	3.56074	3.9696901	71.586647	23.862217	0	0	76.155678	0	3.185575	6.37115	0	32.897186	36.511589	70.572739	23.236393	5.2587838	0	33.326015	1.9467249	1.934359	1.4301785	1.6966461	0.76997662	0.39260253	111.9	43.09	0.61674827	0.72192812	4.4594316	4.321928	2.5064921	2.1508632	6.8707986	6.3392239	175.06232	152.44768	183.67255	193.57848	136.625	137.125	170.61348	161.5265	0	13.566921	0	17.742489	33.825527	97.059509	44.125496	12.949531	81.401527	31.30941	0.94215548	5.5076456	0.028355947	0.24896024	3.1534598	2.9334712	2.873714	2.1369221	2.2584941	1.086759	1.4402676	0.48707041	0.79505074	0.22500554	0.35476294	0.093774132	0.091629967	0.036886763	0.022747569	0.007750335	222.625	443.75	120.625	248.5	85.5	188.625	66.625	166.875	47.5	143.125	34.375	116.875	16.625	61.25	5.375	27.125	6.5954528	0.5	6.6520672	0.5	0.5	0.70710677	0.70710677	0.70710677	8.0622578	0.5	7.5828753	0.5	-1.8011436	-2.1767681	-1.7799757	-2.1647606	-1.7324468	-2.1616585	-6.6392655	-6.4895892	-6.629272	-6.4377151	-6.5677686	-6.4141817	1.1951046	1.1453627	319.125	130.75	445.625	146.5	360.125	86.625	174	33.875	79.375	14.375	30	6.375	7.5	2.75	1.875	0.5	0.95175439	0.11398277	0.45403376	0.046441946	0.48148394	1.0956171	0.44644794	0.9639799	0.43213707	1.0772038	0.50404304	1.3586004	0.58622748	1.5964013	0.73445994	1.5651569	1.1762784	0.63523316	1.7639116	0.51671469	0.13036542	0.77928686	0.18297911	2.1253989	0.26332098	3.1520483	0.41619036	3.8580523	0.55330914	4.4489665	1.1712043	5.0633683	2.1106722	5.224546	2.2756336	5.0328765	1.2292969	1.2822367	291.73178	279.39459	358.625	358.25	883.375	679.625	661.375	359.25	409.375	157.5	185.75	56	81.375	21.5	30.25	7.75	7.5	2.75	1.875	0.5	564.25	548.875	215.75	212.75	49.25	70.875	11.75	22.125	2	7.125	0.25	1.375	0	0	174.108	135.166	211	114	12	12	50	46
Trans-Aconitic acid	3-methylbenzamide	Yes	OP	O=C(O)/C(=C/C(=O)O)/CC(=O)O	O=C(N)c1cc(C)ccc1	2.0453002	3.3975573	-63985.156	-38642.844	-275420.91	-178162.97	-259.85785	-23.237789	-11.34053	-9.6496096	11.34053	9.6496096	-1.35823	-0.17439	19.372759	21.983137	321.73376	320.50458	321.73376	320.50458	0	1	0	1	2	0	4	0	6	1	0	6	18	19	6	1	12	2	12	10	3	7	28.529325	28.181297	1.5849625	1.4832262	6	8	0	0	0	6	9	0	0	1	6	1	0	0	0	3.9197996	2.3725212	-2.2422411	-2.2890062	-0.5613867	-0.57894164	0.53741032	0.6277042	2.3836627	2.2538128	-2.3178949	-2.459646	-0.5392409	-0.47437739	0.49192664	0.69100052	2.3437243	2.3759024	-2.0173466	-1.992982	-0.35454729	-0.43203786	0.66780323	0.77357233	2.6125028	2.564034	9.4332418	10.136863	4	1	0.36363637	0.1	0	6	17	19	4	1	11	10	2	2	4	1	0.36363637	0.1	13	12	0	0	9.7236147	7.5604777	5.8508425	5.7949996	3.284457	4.809401	3.7236147	5.5604777	5.430428	4.6983771	2.8176498	3.0641665	1.5344571	2.5713673	1.9663265	3.5436769	0	0	0	0	1.2743495	0.96289223	0.94792604	0.6982491	6	5	-24.221611	1.9848717	7.2038841	2.1835983	-73.703773	-15.04337	-69.147896	-9.5909004	0.00013646	6.37E-15	0	0	1.62E+10	6.33E+11	-4.9293208	-3.3202224	1.62E+10	6.33E+11	-25.53043	-12.476346	2.0414343	3.9855051	35.554096	5.2123423	35.680828	5.4066691	4.5558786	5.4524698	-0.70500696	-0.81707257	-0.49468765	-0.36714935	0.13566189	0.069303557	2.0124328	2.090143	-0.87723362	-1.3703432	-0.47377303	-0.24521233	0.078926235	0.1510638	1.9564818	2.1883729	-0.45697552	-0.47907156	-0.24624968	-0.20004645	0.23986219	0.17579947	2.243305	2.3837216	0.15643932	0.015019448	6.570302	1.9816669	11.610435	6.4235063	2.818404	1.8736858	-1.219412	1.4830941	-0.56521904	1.4830941	-0.393565	-1.6928421	0	0	3.9930258	4.2678924	3.8335502	4.040843	-2.985889	0	3.6137271	14	14	14	1.0938377	1	10.724597	0	12	8.1000004	5.6122451	3.4082839	6.25	2.2857144	8.6742935	5.2554688	3.923228	2.0894046	4.2545938	1.336655	2.8359361	1.09808	6	2	3	2	0	0	-0.54500002	1.184	0.02461	-2.11092	1.6756936	3.4425669	-64248.586	-38729.516	-274831.78	-177262.45	-251.58867	-17.79425	-11.20056	-9.6228704	11.20056	9.6228704	-0.92609	-0.39816001	3.605309	4.0589261	0	0.45499974	0.26342458	0.69777441	0.74091768	1	6	0	1	4	1	0	0	1.7713014	0.93862975	-1.7713014	-0.93862975	0.16252932	0.26582408	0.18687959	0.38977951	22.994215	15.004698	12.9667	17.061544	0	0	0	17.238026	30.972517	12.949531	44.125496	0	0	0	0	45.466026	0	24.509808	0	0	0	0	0	40.700764	13.566921	23.30262	6.6511192	0.2054178	0.78243309	0.36560345	0.59163827	0.36560345	0.13262282	0.79458219	0.21756692	0.63439655	0.40836176	0.42897877	0.084944107	35.960915	119.2801	64.00338	90.193871	64.00338	20.21804	139.10139	33.167572	111.05893	62.253799	75.098015	12.949531	0.5	0.40000001	1	0.66666669	1.1672437	3.3851993	-59183.902	-35572.828	-270227.19	-173424.64	-255.15875	-23.6556	-11.26601	-9.6903696	11.26601	9.6903696	-0.97039002	-0.31608999	986.84802	729.42969	417.15067	191.73344	639.73016	539.27649	916.81519	727.84949	359.41699	213.15866	465.11328	514.69073	162.31772	1.5803201	175.06232	152.44768	175.06232	152.44768	3	3	0	0	2.3807609	2.3230469	0	1	0	0.1	-0.44330001	1.09392	0	32.897186	23.236393	5.2587838	71.586647	0	76.155678	0	0	30.233366	3.185575	0	0	0	17.643185	70.572739	18.868406	0	0	33.326015	3.56074	3.9696901	71.586647	23.862217	0	0	76.155678	0	3.185575	6.37115	0	32.897186	36.511589	70.572739	23.236393	5.2587838	0	33.326015	1.9467249	2.343612	1.4301785	1.432463	0.76997662	0.28721869	111.9	43.09	0.61674827	0.72192812	4.4594316	4.321928	2.5064921	2.2245147	6.8707986	6.3255587	175.06232	152.44768	183.67255	193.57848	136.625	140.375	170.61348	162.81767	0	13.566921	0	17.742489	33.825527	97.059509	44.125496	12.949531	81.401527	31.30941	0.94215548	5.8931985	0.028355947	0.22512236	3.1534598	2.9285431	2.873714	2.0772357	2.2584941	1.1664014	1.4402676	0.48307699	0.79505074	0.22631633	0.35476294	0.091122448	0.091629967	0.037723511	0.022747569	0.002318737	222.625	439.625	120.625	255.25	85.5	194	66.625	170.875	47.5	147	34.375	104	16.625	58.375	5.375	31.875	6.5954528	6.5	6.6520672	0.5	0.5	6.5192022	0.70710677	0.5	8.0622578	0.5	7.5828753	1	-1.8011436	-2.0950401	-1.7799757	-2.0781298	-1.7324468	-2.0758641	-6.6392655	-6.4584117	-6.629272	-6.4049492	-6.5677686	-5.9722304	1.1951046	1.1572834	319.125	135.125	445.625	145.375	360.125	101.75	174	38.5	79.375	16.25	30	7.25	7.5	3	1.875	0.25	0.95175439	0.11340206	0.45403376	0.045354791	0.48148394	1.1332322	0.44644794	1.0308877	0.43213707	1.256081	0.50404304	1.5414611	0.58622748	1.802081	0.73445994	1.5866282	1.1762784	0.74815756	1.7639116	0.46073383	0.13036542	0.91160041	0.18297911	2.3083344	0.26332098	3.3034763	0.41619036	4.1188235	0.55330914	4.6437812	1.1712043	5.2100401	2.1106722	5.532908	2.2756336	5.4720721	1.2292969	1.2791324	291.73178	286.81549	358.625	366.875	883.375	691.75	661.375	368.375	409.375	167.5	185.75	57.375	81.375	22	30.25	7.75	7.5	3	1.875	0.25	564.25	556.625	215.75	223	49.25	65.75	11.75	18.875	2	5.75	0.25	0.5	0	0	174.108	135.166	211	117	12	11	50	46
Trans-Aconitic acid	4-methylbenzamide	Yes	OP	O=C(O)/C(=C/C(=O)O)/CC(=O)O	O=C(N)c1ccc(C)cc1	2.0453002	3.805017	-63985.156	-38643.016	-275420.91	-177404.09	-259.85785	-23.245331	-11.34053	-9.65347	11.34053	9.65347	-1.35823	-0.21768001	19.372759	21.983137	321.73376	321.11249	321.73376	321.11249	0	1	0	1	2	0	4	0	6	1	0	6	18	19	6	1	12	2	12	10	3	7	28.529325	28.181297	1.5849625	1.4832262	6	8	0	0	0	6	9	0	0	1	6	1	0	0	0	3.9197996	2.3101141	-2.2422411	-2.2873402	-0.5613867	-0.64700824	0.53741032	0.69764048	2.3836627	2.2483799	-2.3178949	-2.4589057	-0.5392409	-0.53807992	0.49192664	0.69487619	2.3437243	2.3756328	-2.0173466	-1.9910978	-0.35454729	-0.47558349	0.66780323	0.85431087	2.6125028	2.5595021	9.4332418	10.136863	4	1	0.36363637	0.1	0	6	17	19	4	1	11	10	2	2	4	1	0.36363637	0.1	13	12	0	0	9.7236147	7.5604777	5.8508425	5.7949996	3.284457	4.809401	3.7236147	5.5604777	5.430428	4.6983771	2.8176498	3.0641665	1.5344571	2.5713673	1.9663265	3.5436769	0	0	0	0	1.2743495	0.96289223	0.94792604	0.6982491	6	6	-24.221611	1.7620943	7.2038841	2.2089384	-73.703773	-15.279956	-69.147896	-9.8216419	0.00013646	4.26E-14	0	0	1.62E+10	3.92E+09	-4.9293208	-1.7270333	1.62E+10	3.92E+09	-25.53043	-12.511865	2.0414343	3.9617312	35.554096	5.1879759	35.680828	5.4130669	4.5558786	5.4583135	-0.70500696	-0.8170014	-0.49468765	-0.38691753	0.13566189	0.080421023	2.0124328	2.0835216	-0.87723362	-1.3703294	-0.47377303	-0.26386139	0.078926235	0.16445385	1.9564818	2.1845284	-0.45697552	-0.47882202	-0.24624968	-0.21605732	0.23986219	0.19305076	2.243305	2.3775785	0.15643932	0.013499177	6.570302	1.9816463	11.610435	6.4246197	2.818404	1.8747274	-1.219412	1.4827996	-0.56521904	1.4827996	-0.393565	-1.6924021	0	0	3.9930258	4.2678924	3.8335502	4.040843	-2.985889	0	3.6137271	14	14	14	1.0938377	1	10.724597	0	12	8.1000004	5.6122451	3.4082839	6.25	2.2857144	8.6742935	5.2554688	3.923228	2.0894046	4.2545938	1.336655	2.8359361	1.09808	6	2	3	2	0	0	-0.54500002	1.147	0.02461	-2.11092	1.6756936	3.4966872	-64248.586	-38729.77	-274831.78	-176482.55	-251.58867	-18.04668	-11.20056	-9.6500702	11.20056	9.6500702	-0.92609	-0.46908	3.605309	4.0589261	0	0.45499974	0.17617375	0.69777441	0.82792163	1	6	0	1	4	1	0	0	1.7713014	0.93841612	-1.7713014	-0.93841612	0.16252932	0.26587591	0.18687959	0.38986835	22.994215	15.004698	12.9667	17.061544	0	0	0	17.238026	30.972517	12.949531	44.125496	0	0	0	0	43.257484	0	26.718348	0	0	0	0	0	40.700764	13.566921	23.30262	6.6511192	0.2054178	0.78243309	0.36560345	0.59163827	0.36560345	0.13262282	0.79458219	0.21756692	0.63439655	0.40836176	0.42897877	0.084944107	35.960915	119.2801	64.00338	90.193871	64.00338	20.21804	139.10139	33.167572	111.05893	62.253799	75.098015	12.949531	0.5	0.5	1	1	1.1672437	3.7616386	-59183.902	-35572.949	-270227.19	-172734.45	-255.15875	-23.77895	-11.26601	-9.6449203	11.26601	9.6449203	-0.97039002	-0.34959999	986.84802	773.29382	417.15067	135.95567	639.73016	638.9184	916.81519	771.71356	359.41699	253.41277	465.11328	518.30072	162.31772	1.5803201	175.06232	152.44768	175.06232	152.44768	3	3	0	0	2.3807609	2.3918753	0	1	0	0.1	-0.44330001	1.09392	0	32.897186	23.236393	5.2587838	71.586647	0	76.155678	0	0	30.233366	3.185575	0	0	0	17.643185	70.572739	18.868406	0	0	33.326015	3.56074	3.9696901	71.586647	23.862217	0	0	76.155678	0	3.185575	6.37115	0	32.897186	36.511589	70.572739	23.236393	5.2587838	0	33.326015	1.9467249	2.4720409	1.4301785	1.3010706	0.76997662	0.28721645	111.9	43.09	0.61674827	0.72192812	4.4594316	4.321928	2.5064921	2.3442218	6.8707986	6.3056221	175.06232	152.44768	183.67255	193.57848	136.625	140.375	170.61348	162.1768	0	13.566921	0	17.742489	33.825527	97.059509	44.125496	12.949531	81.401527	31.30941	0.94215548	6.2479401	0.028355947	0.23329835	3.1534598	2.9396281	2.873714	2.1289504	2.2584941	1.164983	1.4402676	0.48218927	0.79505074	0.22758242	0.35476294	0.094376348	0.091629967	0.038869463	0.022747569	0.003747573	222.625	446.5	120.625	259.75	85.5	195.75	66.625	173.25	47.5	152.875	34.375	114.625	16.625	67.75	5.375	36	6.5954528	2.0615528	6.6520672	0.5	0.5	1.5811388	0.70710677	0.5	8.0622578	0.5	7.5828753	0.70710677	-1.8011436	-2.0697124	-1.7799757	-2.0691376	-1.7324468	-2.0578001	-6.6392655	-6.3207417	-6.629272	-6.2385993	-6.5677686	-5.9944386	1.1951046	1.162964	319.125	143.25	445.625	150.625	360.125	99.875	174	36.75	79.375	16.125	30	8	7.5	3.25	1.875	0.25	0.95175439	0.11302682	0.45403376	0.05050505	0.48148394	1.1418591	0.44644794	1.1099908	0.43213707	1.4421363	0.50404304	1.7202605	0.58622748	1.9524918	0.73445994	1.4032946	1.1762784	0.52573556	1.7639116	0.54823792	0.13036542	0.93121225	0.18297911	2.3865438	0.26332098	3.502857	0.41619036	4.3332839	0.55330914	4.8114443	1.1712043	5.4735327	2.1106722	5.5899043	2.2756336	5.3257923	1.2292969	1.26926	291.73178	286.58432	358.625	363.75	883.375	701.375	661.375	377.625	409.375	166.125	185.75	56.375	81.375	22.125	30.25	8.75	7.5	3.25	1.875	0.25	564.25	558.125	215.75	227	49.25	66.25	11.75	19.625	2	6	0.25	0.75	0	0	174.108	135.166	211	120	12	11	50	46
L-Ascorbic acid	2-nitrobenzoic acid	No	OP	O=C1C(O)=C(O)C(C(O)CO)O1	O=[N+]([O-])c1c(C(=O)O)cccc1	0.96047229	6.3540125	-64592.992	-56506.293	-294290.59	-253935.31	-237.87376	-56.293678	-9.5547304	-10.89665	9.5547304	10.89665	-0.44292	-1.31308	20.706345	19.961966	333.16336	315.18402	333.16336	315.18402	0	1	0	1	2	0	3	0	5	2	0	6	20	17	4	2	9	4	12	12	5	7	31.419012	30.225744	1.5709506	1.7779849	6	7	0	0	0	8	5	0	0	1	6	4	0	0	0	2.5964684	2.5854459	-2.5009716	-2.1301708	-0.69562441	-0.58933073	0.74367368	0.65857124	2.6227434	2.2703171	-2.6801896	-2.1223109	-0.82934767	-0.50704771	0.55678648	0.7210108	2.4504216	2.3255181	-2.3007514	-1.8805166	-0.57124507	-0.43030608	0.82933503	0.7895571	2.8135939	2.5042048	11.619656	7.6800351	2	2	0.16666667	0.16666667	0	6	20	17	2	2	12	12	5	1	2	2	0.16666667	0.16666667	18	9	0	0	9.3009653	9.1378279	5.9671583	5.9285731	3.3618073	3.809401	3.5938582	4.5604777	5.5745859	5.6258979	3.1958475	3.0938363	1.5302567	2.0773504	1.7415817	2.9831634	2	0	2	0	1.2648042	1.2310865	0.94384623	0.89415747	6	5	84.676659	20.702192	28.339855	7.2294078	40.22583	-14.847375	40.754166	-1.4736782	0.000209652	0.000189208	0	0	2.51E+08	1.69E+12	-6.5535421	-4.4527168	2.51E+08	1.69E+12	-20.836882	-14.593345	1.3145007	3.2006845	10.810195	18.743385	14.267927	11.745589	0.52833647	13.373696	-0.79077744	-0.72897232	-0.45987651	-0.46389544	0.20419729	0.12072768	2.2362881	2.0788631	-0.93982822	-0.85474324	-0.58208936	-0.31031492	0.06112713	0.18724751	2.1189663	2.1476982	-0.52164072	-0.49113667	-0.27547947	-0.21994182	0.24744362	0.23353656	2.4318523	2.3203974	0.086345121	0.030673778	6.2228479	5.0317793	10.283262	5.4978933	2.6371441	2.5286608	-1.162369	1.2734691	-1.2045313	1.5423065	0.17346713	-2.0915129	0	0	2.2486045	5.4038501	3.7691567	4.1094437	-0.3312684	-0.99922603	7.3029218	3.8890491	9.9075994	14	1.9227129	1.0063382	5.4272466	4.2709265	10.083333	10.083333	3.8062284	4.296875	1.8595041	2.4930749	8.6589355	6.7430162	3.2191904	2.7548637	1.5539644	1.5457405	2.322897	1.5480075	6	5	4	1	0	0	-1.253	1.516	0.40355	-2.14451	1.9420129	5.8332024	-64900.199	-56673.402	-292748.22	-252318.98	-249.86758	-48.662449	-9.5278902	-10.63893	9.5278902	10.63893	-0.51577997	-1.2446899	3.5380616	3.9593544	1	0.30403087	0.50363976	0.75833136	0.56691289	5	6	1	1	2	2	0	0	2.0448661	1.2613411	-2.0448661	-1.2613411	0.15636043	0.23611037	0.19187789	0.25950474	0	12.254904	32.012836	21.089579	18.268377	2.2085397	8.458519	0	41.296692	10.324173	0	21.408051	14.708499	0	0	12.254904	0	24.509808	0	0	0	0	0	16.070677	47.497971	31.070162	7.7675405	0.36284682	0.4539279	0.29119816	0.57766032	0.29119816	0.34689355	0.63715321	0.54607213	0.70880181	0.42233968	0.34595501	0.19917855	58.739735	72.317734	47.140839	92.03022	47.140839	55.265511	103.14603	86.997734	114.74493	67.285248	56.005188	31.732224	0.5	0.40000001	1	0.66666669	1.3534585	6.0714993	-59869.68	-51663.715	-288439.88	-246172.5	-233.77657	-68.8899	-9.4807596	-10.9046	9.4807596	10.9046	-0.35505	-1.28169	1086.2043	852.42932	320.25378	414.6886	798.79553	466.78662	1053.3595	823.38336	513.74237	384.44003	452.36594	436.20477	120.09608	31.784515	161.88576	159.31546	161.88576	159.31546	3	3	0	1	2.4833992	2.2584734	1	1	0.58333331	0	-1.4074	1.293	50.770454	0	7.7454643	14.83108	47.799404	0	71.696709	76.320236	0	27.047791	10.486856	0	0	0	0	70.572739	0	0	0	2.7567475	3.52562	4.0055699	34.862103	30.947832	50.770454	0	50.770454	76.320236	23.424154	3.185575	0	2.7567475	0	70.572739	28.671722	7.7454643	0	0	2.2843928	1.9347379	1.2675908	1.6330873	0.67125833	0.33884865	107.22	83.120003	0.65002245	0.65002245	4.5849624	4.5849624	2.3822954	2.2819316	6.878418	6.8899331	161.88576	159.31546	186.60243	186.90221	139.25	135.75	174.07262	162.56578	13.566921	0	0	0	55.892551	76.170105	17.212255	48.639549	67.834602	27.133842	1.5037235	4.733634	0.034120392	0.14361867	3.1175654	2.9683447	2.866082	2.4274874	2.1995239	1.6398383	1.2295634	0.84196991	0.70091075	0.32915705	0.35531318	0.073528334	0.11602239	0.003252617	0.028843053	0	261.125	418.5	145.75	226.25	100.625	163.375	78.75	132.375	58.5	111.625	42.875	85.75	29.5	47.625	17	24.125	0.5	7.0887237	1	6.8738637	0.5	0.70710677	5.1234756	0.5	5.0497522	0.70710677	0.5	0.5	-2.1731808	-2.2728889	-2.1653619	-2.2499936	-2.1514442	-2.2314031	-8.1708202	-5.4909844	-7.1400108	-5.2129159	-7.037508	-4.9392242	1.2019773	1.1661441	296.25	191.625	412.875	283	317.125	231.875	145.875	91.5	70.75	28.25	30.875	7	10.125	0.25	2.875	0	0.73664594	0.17750573	0.3984127	0.052880075	0.75805932	1.4815019	0.67243654	1.5059248	0.710922	1.6592076	0.82510132	2.1005094	1.0717442	2.3891401	1.4806904	2.4459577	1.8366988	1.637305	1.9375224	0.90588033	0.29023364	0.45692596	0.40335649	1.4336166	0.59403473	2.0111544	0.67416459	2.5311062	0.89579773	3.0805688	1.23636	4.1225567	2.0253711	4.9418616	3.3292043	0	1.2300291	1.2744392	297.14743	291.3046	365.5	371.25	865.625	769.375	638.625	482.625	374.5	260	160.5	95.375	74.125	29	31.375	7	10.125	0.25	2.875	0	569.375	577.75	225.75	199.625	57.375	28.125	14.625	3.875	3.375	0.75	0.5	0	0	0	176.12399	167.12	188	188	17	16	58	56
L-Ascorbic acid	3-nitrobenzoic acid	No	OP	O=C1C(O)=C(O)C(C(O)CO)O1	O=[N+]([O-])c1cc(C(=O)O)ccc1	0.96047229	3.3179007	-64592.992	-56512.535	-294290.59	-246337.03	-237.87376	-62.5326	-9.5547304	-10.97054	9.5547304	10.97054	-0.44292	-1.46244	20.706345	19.961966	333.16336	319.88965	333.16336	319.88965	0	1	0	1	2	0	3	0	5	2	0	6	20	17	4	2	9	4	12	12	5	7	31.419012	30.225744	1.5709506	1.7779849	6	7	0	0	0	8	5	0	0	1	6	4	0	0	0	2.5964684	2.4419808	-2.5009716	-2.1325345	-0.69562441	-0.60297489	0.74367368	0.66774911	2.6227434	2.246711	-2.6801896	-2.1157587	-0.82934767	-0.52026588	0.55678648	0.73094034	2.4504216	2.3240469	-2.3007514	-1.8773893	-0.57124507	-0.44095275	0.82933503	0.80073094	2.8135939	2.4975996	11.619656	7.6800351	2	2	0.16666667	0.16666667	0	6	20	17	2	2	12	12	5	1	2	2	0.16666667	0.16666667	18	9	0	0	9.3009653	9.1378279	5.9671583	5.9285731	3.3618073	3.809401	3.5938582	4.5604777	5.5745859	5.6090608	3.1958475	3.0878534	1.5302567	2.0713673	1.7415817	2.9663265	2	0	2	0	1.2648042	1.2276951	0.94384623	0.89415747	6	6	84.676659	30.820707	28.339855	7.124001	40.22583	2.9053838	40.754166	12.996028	0.000209652	-1.11E-14	0	0	2.51E+08	5.45E+11	-6.5535421	-3.4078498	2.51E+08	5.45E+11	-20.836882	-12.262068	1.3145007	3.0656977	10.810195	13.737476	14.267927	7.6349802	0.52833647	10.090644	-0.79077744	-0.71262687	-0.45987651	-0.46935239	0.20419729	0.14153688	2.2362881	2.0649443	-0.93982822	-0.85437024	-0.58208936	-0.35036027	0.06112713	0.19577299	2.1189663	2.1428103	-0.52164072	-0.49121353	-0.27547947	-0.22698547	0.24744362	0.23925696	2.4318523	2.3130014	0.086345121	0	6.2228479	5.1219287	10.283262	5.8744531	2.6371441	2.9842839	-1.162369	1.1375784	-1.2045313	1.4041466	0.17346713	-2.000941	0	0	2.2486045	5.3978744	3.7691567	4.1086416	-0.3312684	-0.99786597	7.3029218	4.3301258	9.9075994	14	1.9227129	1.0153724	5.4272466	3.6662633	10.083333	10.083333	3.8062284	4.296875	1.8595041	2.7777777	8.6589355	6.7430162	3.2191904	2.7548637	1.5539644	1.7222602	2.322897	1.5480075	6	5	4	1	0	0	-1.253	1.5549999	0.40355	-2.14451	1.9420129	4.4463406	-64900.199	-56674.18	-292748.22	-244828.23	-249.86758	-49.441441	-9.5278902	-10.68432	9.5278902	10.68432	-0.51577997	-1.50894	3.5380616	3.955616	1	0.30403087	0.24543263	0.75833136	0.75456738	5	6	1	1	2	2	0	0	2.0448661	1.2066463	-2.0448661	-1.2066463	0.15636043	0.2415372	0.19187789	0.27140298	0	24.509808	32.012836	23.298119	18.268377	0	8.458519	0	41.296692	10.324173	0	21.408051	14.708499	0	0	12.254904	0	12.254904	0	0	0	0	0	16.070677	47.497971	31.070162	7.7675405	0.36284682	0.4539279	0.29119816	0.50073808	0.29119816	0.34689355	0.63715321	0.54607213	0.70880181	0.49926195	0.34595501	0.19917855	58.739735	72.317734	47.140839	79.775314	47.140839	55.265511	103.14603	86.997734	114.74493	79.540146	56.005188	31.732224	0.5	0.5	1	1	1.3534585	3.3706806	-59869.68	-51668.234	-288439.88	-239102.72	-233.77657	-73.060822	-9.4807596	-10.94373	9.4807596	10.94373	-0.35505	-1.4852	1086.2043	1093.5754	320.25378	268.39908	798.79553	825.17633	1053.3595	1093.5754	513.74237	271.76022	452.36594	821.81525	120.09608	0	161.88576	159.31546	161.88576	159.31546	3	3	0	1	2.4833992	2.5580566	1	1	0.58333331	0.75	-1.4074	1.293	50.770454	0	7.7454643	14.83108	47.799404	0	71.696709	76.320236	0	27.047791	10.486856	0	0	0	0	70.572739	0	0	0	2.7567475	3.52562	4.0055699	34.862103	30.947832	50.770454	0	50.770454	76.320236	23.424154	3.185575	0	2.7567475	0	70.572739	28.671722	7.7454643	0	0	2.2843928	2.1152375	1.2675908	1.5793339	0.67125833	0	107.22	83.120003	0.65002245	0.65002245	4.5849624	4.5849624	2.3822954	2.4735358	6.878418	6.8644905	161.88576	159.31546	186.60243	186.90221	139.25	136.125	174.07262	163.06297	13.566921	0	0	0	55.892551	76.170105	17.212255	48.639549	67.834602	27.133842	1.5037235	3.2753377	0.034120392	0.15226351	3.1175654	3.0238528	2.866082	2.639766	2.1995239	1.9439275	1.2295634	0.7341072	0.70091075	0.31604984	0.35531318	0.10906146	0.11602239	0.020932784	0.028843053	0	261.125	460.25	145.75	262.625	100.625	185	78.75	146.25	58.5	118.5	42.875	93.625	29.5	66.875	17	44.75	0.5	0.5	1	0.70710677	0.5	0.5	5.1234756	0.5	5.0497522	1	0.5	0.5	-2.1731808	-2.3460646	-2.1653619	-2.3408315	-2.1514442	-2.3273988	-8.1708202	-5.8162389	-7.1400108	-5.7057824	-7.037508	-5.6180167	1.2019773	1.1805353	296.25	219	412.875	314.375	317.125	246.375	145.875	82.875	70.75	28.75	30.875	10	10.125	1.875	2.875	0	0.73664594	0.15945946	0.3984127	0.068376072	0.75805932	0.70992792	0.67243654	0.65453178	0.710922	0.68254882	0.82510132	0.78135705	1.0717442	0.88077247	1.4806904	0.78107303	1.8366988	0.51429343	1.9375224	0.61047041	0.29023364	0.27809304	0.40335649	0.56661576	0.59403473	0.93701535	0.67416459	1.9095407	0.89579773	2.6019382	1.23636	3.4157531	2.0253711	3.7768512	3.3292043	0	1.2300291	1.2615823	297.14743	296.15588	365.5	373.625	865.625	822.75	638.625	529.125	374.5	276.5	160.5	86.75	74.125	29.5	31.375	10	10.125	1.875	2.875	0	569.375	603.75	225.75	214.75	57.375	30.125	14.625	3.875	3.375	0.75	0.5	0	0	0	176.12399	167.12	188	197	17	15	58	56
L-Ascorbic acid	4-nitrobenzoic acid	No	OP	O=C1C(O)=C(O)C(C(O)CO)O1	O=[N+]([O-])c1ccc(C(=O)O)cc1	0.96047229	3.4239056	-64592.992	-56511.996	-294290.59	-244269.45	-237.87376	-61.994289	-9.5547304	-10.89753	9.5547304	10.89753	-0.44292	-1.73095	20.706345	19.961966	333.16336	321.18588	333.16336	321.18588	0	1	0	1	2	0	3	0	5	2	0	6	20	17	4	2	9	4	12	12	5	7	31.419012	30.225744	1.5709506	1.7779849	6	7	0	0	0	8	5	0	0	1	6	4	0	0	0	2.5964684	2.3313606	-2.5009716	-2.1332881	-0.69562441	-0.61680239	0.74367368	0.68517178	2.6227434	2.2399044	-2.6801896	-2.1139612	-0.82934767	-0.52472401	0.55678648	0.75765908	2.4504216	2.3236077	-2.3007514	-1.8764277	-0.57124507	-0.4641057	0.82933503	0.82216877	2.8135939	2.4956498	11.619656	7.6800351	2	2	0.16666667	0.16666667	0	6	20	17	2	2	12	12	5	1	2	2	0.16666667	0.16666667	18	9	0	0	9.3009653	9.1378279	5.9671583	5.9285731	3.3618073	3.809401	3.5938582	4.5604777	5.5745859	5.6090608	3.1958475	3.0878534	1.5302567	2.0713673	1.7415817	2.9663265	2	0	2	0	1.2648042	1.2154181	0.94384623	0.89415747	6	7	84.676659	36.625065	28.339855	7.1043973	40.22583	9.0390482	40.754166	19.180468	0.000209652	-2.77E-14	0	0	2.51E+08	1.97E+12	-6.5535421	-4.0104113	2.51E+08	1.97E+12	-20.836882	-12.274323	1.3145007	3.1228781	10.810195	13.744118	14.267927	7.2173209	0.52833647	10.14142	-0.79077744	-0.69639415	-0.45987651	-0.46420157	0.20419729	0.13456658	2.2362881	2.0592437	-0.93982822	-0.85413015	-0.58208936	-0.32735738	0.06112713	0.19468829	2.1189663	2.1402073	-0.52164072	-0.49112451	-0.27547947	-0.23003867	0.24744362	0.24034032	2.4318523	2.3093266	0.086345121	0	6.2228479	5.1395617	10.283262	5.9470911	2.6371441	3.0759397	-1.162369	1.1095557	-1.2045313	1.3800148	0.17346713	-1.9843236	0	0	2.2486045	5.401701	3.7691567	4.1091552	-0.3312684	-0.99738365	7.3029218	4.4188299	9.9075994	14	1.9227129	1.0183356	5.4272466	3.5447857	10.083333	10.083333	3.8062284	4.296875	1.8595041	2.7777777	8.6589355	6.7430162	3.2191904	2.7548637	1.5539644	1.7222602	2.322897	1.5480075	6	5	4	1	0	0	-1.253	1.518	0.40355	-2.14451	1.9420129	3.910464	-64900.199	-56675.496	-292748.22	-242876.14	-249.86758	-50.748821	-9.5278902	-10.61972	9.5278902	10.61972	-0.51577997	-1.43768	3.5380616	3.955616	1	0.30403087	0.13843702	0.75833136	0.86156297	5	6	1	1	2	2	0	0	2.0448661	1.1885309	-2.0448661	-1.1885309	0.15636043	0.24504295	0.19187789	0.27554139	0	26.718348	32.012836	21.089579	18.268377	0	8.458519	0	41.296692	10.324173	0	21.408051	14.708499	0	0	24.509808	0	0	0	0	0	0	0	16.070677	47.497971	31.070162	7.7675405	0.36284682	0.4539279	0.29119816	0.50073808	0.29119816	0.34689355	0.63715321	0.54607213	0.70880181	0.49926195	0.34595501	0.19917855	58.739735	72.317734	47.140839	79.775314	47.140839	55.265511	103.14603	86.997734	114.74493	79.540146	56.005188	31.732224	0.5	0.42857143	1	0.75	1.3534585	3.7504435	-59869.68	-51667.707	-288439.88	-236947.09	-233.77657	-72.882149	-9.4807596	-10.89008	9.4807596	10.89008	-0.35505	-1.69427	1086.2043	1226.1533	320.25378	169.74501	798.79553	1056.4083	1053.3595	1226.1533	513.74237	351.8157	452.36594	874.33759	120.09608	0	161.88576	159.31546	161.88576	159.31546	3	4	0	0	2.4833992	2.708683	1	1	0.58333331	0	-1.4074	1.293	50.770454	0	7.7454643	14.83108	47.799404	0	71.696709	76.320236	0	27.047791	10.486856	0	0	0	0	70.572739	0	0	0	2.7567475	3.52562	4.0055699	34.862103	30.947832	50.770454	0	50.770454	76.320236	23.424154	3.185575	0	2.7567475	0	70.572739	28.671722	7.7454643	0	0	2.2843928	2.3501408	1.2675908	1.33769	0.67125833	0	107.22	83.120003	0.65002245	0.65002245	4.5849624	4.5849624	2.3822954	2.6133058	6.878418	6.8320513	161.88576	159.31546	186.60243	186.90221	139.25	137.5	174.07262	162.22215	13.566921	0	0	0	55.892551	76.170105	17.212255	48.639549	67.834602	27.133842	1.5037235	2.8021433	0.034120392	0.17614825	3.1175654	3.0802639	2.866082	2.7987235	2.1995239	2.2440007	1.2295634	0.69288176	0.70091075	0.25789443	0.35531318	0.047577064	0.11602239	0.005552572	0.028843053	0	261.125	448.5	145.75	259.125	100.625	182.75	78.75	138	58.5	103.375	42.875	81.375	29.5	62.375	17	46.625	0.5	0.5	1	0.5	0.5	1	5.1234756	1	5.0497522	1.118034	0.5	0.5	-2.1731808	-2.3162749	-2.1653619	-2.3135495	-2.1514442	-2.3052547	-8.1708202	-5.3163619	-7.1400108	-5.2465367	-7.037508	-5.1376472	1.2019773	1.1819232	296.25	232.875	412.875	346.875	317.125	270.875	145.875	72.125	70.75	22.5	30.875	3.375	10.125	0.625	2.875	0	0.73664594	0.12859097	0.3984127	0.025362318	0.75805932	0.52892375	0.67243654	0.50073993	0.710922	0.42470616	0.82510132	0.30174422	1.0717442	0.28244919	1.4806904	0.24912761	1.8366988	0.41721895	1.9375224	0.64258498	0.29023364	0.1815457	0.40335649	0.15522556	0.59403473	0.24244481	0.67416459	1.3889649	0.89579773	2.397295	1.23636	4.231811	2.0253711	6.3769078	3.3292043	0	1.2300291	1.2547381	297.14743	293.98566	365.5	368.875	865.625	843.625	638.625	569.875	374.5	295.5	160.5	76	74.125	23.5	31.375	3.5	10.125	0.625	2.875	0	569.375	610.75	225.75	223	57.375	24.625	14.625	3.875	3.375	1	0.5	0.125	0	0	176.12399	167.12	188	206	17	15	58	56
L-Ascorbic acid	2-hydroxybenzoic acid	No	OP	O=C1C(O)=C(O)C(C(O)CO)O1	O=C(O)c1c(O)cccc1	0.96047229	2.2092648	-64592.992	-44749.195	-294290.59	-188477.86	-237.87376	-113.93039	-9.5547304	-9.4849396	9.5547304	9.4849396	-0.44292	-0.57546002	20.706345	18.726757	333.16336	297.78552	333.16336	297.78552	0	1	0	1	2	0	3	0	5	3	0	6	20	16	4	3	9	6	12	10	5	6	31.419012	24.083853	1.5709506	1.5052408	6	7	0	0	0	8	6	0	0	0	6	3	0	0	0	2.5964684	2.4522195	-2.5009716	-2.1709793	-0.69562441	-0.62934113	0.74367368	0.68945879	2.6227434	2.1936312	-2.6801896	-2.1012006	-0.82934767	-0.55085629	0.55678648	0.7430222	2.4504216	2.3323722	-2.3007514	-1.8643987	-0.57124507	-0.4516463	0.82933503	0.82462782	2.8135939	2.4917603	11.619656	7.517242	2	1	0.16666667	0.1	0	6	20	16	2	1	12	10	5	1	2	1	0.16666667	0.1	18	9	0	0	9.3009653	7.5604777	5.9671583	5.1120768	3.3618073	3.809401	3.5938582	4.5604777	5.5745859	4.7152143	3.1958475	2.728688	1.5302567	2.0773504	1.7415817	2.9831634	2	0	2	0	1.2648042	1.1161374	0.94384623	0.80527097	6	5	84.676659	9.8512259	28.339855	5.6355033	40.22583	-14.146286	40.754166	-8.6827421	0.000209652	9.16E-07	0	0	2.51E+08	2.94E+10	-6.5535421	-2.8619123	2.51E+08	2.94E+10	-20.836882	-11.879991	1.3145007	3.4456532	10.810195	17.286829	14.267927	9.4528112	0.52833647	5.4635439	-0.79077744	-0.75821775	-0.45987651	-0.48944166	0.20419729	0.15040919	2.2362881	1.9886007	-0.93982822	-0.85426527	-0.58208936	-0.35058248	0.06112713	0.1821873	2.1189663	2.1185956	-0.52164072	-0.42783704	-0.27547947	-0.23844305	0.24744362	0.25775439	2.4318523	2.2727766	0.086345121	0.017509794	6.2228479	3.0430934	10.283262	6.6146646	2.6371441	1.6588919	-1.162369	0.64015943	-1.2045313	0.90837193	0.17346713	-1.2585945	0	0	2.2486045	4.4170513	3.7691567	3.6347482	-0.3312684	-1.0069259	7.3029218	4.9767804	9.9075994	14	1.9227129	1.1925596	5.4272466	2.792654	10.083333	8.1000004	3.8062284	3.4082839	1.8595041	1.9911112	8.6589355	5.5951948	3.2191904	2.2441437	1.5539644	1.2599444	2.322897	1.2556422	6	3	4	2	0	0	-1.253	1.273	0.40355	-0.99233001	1.9420129	1.5429585	-64900.199	-44891.316	-292748.22	-187387.88	-249.86758	-114.00329	-9.5278902	-9.2571297	9.5278902	9.2571297	-0.51577997	-0.34658	3.5380616	3.5745182	0	0.30403087	0.34659702	0.75833136	0.69053531	5	6	1	1	2	1	0	0	2.0448661	1.1435173	-2.0448661	-1.1435173	0.15636043	0.25686762	0.19187789	0.31399009	0	0	32.012836	27.728603	18.268377	0	8.458519	0	41.296692	20.648346	0	14.708499	14.708499	0	0	24.509808	0	24.509808	0	0	0	0	0	16.070677	13.566921	31.070162	15.535081	0.36284682	0.54351544	0.29119816	0.55324155	0.29119816	0.20609452	0.63715321	0.45648456	0.70880181	0.44675845	0.34595501	0.25039005	58.739735	76.748222	47.140839	78.12162	47.140839	29.102001	103.14603	64.458847	114.74493	63.085449	56.005188	35.356846	0.5	0.40000001	1	0.66666669	1.3534585	2.0402913	-59869.68	-41581.129	-288439.88	-184630.39	-233.77657	-112.35474	-9.4807596	-9.3831501	9.4807596	9.3831501	-0.35505	-0.57612002	1086.2043	630.51788	320.25378	214.55222	798.79553	427.45859	1053.3595	619.02496	513.74237	249.78767	452.36594	367.12866	120.09608	13.601581	161.88576	141.20706	161.88576	141.20706	3	3	0	0	2.4833992	2.1365707	1	1	0.58333331	0.69999999	-1.4074	1.0904	50.770454	25.385227	7.7454643	7.7454643	47.799404	0	71.696709	25.385227	0	27.047791	10.486856	0	0	0	0	70.572739	0	0	0	5.2434282	3.52562	3.5066099	34.862103	23.862217	50.770454	25.385227	50.770454	25.385227	23.424154	8.4290028	0	0	0	70.572739	28.671722	7.7454643	0	0	2.2843928	1.9955703	1.2675908	1.4570894	0.67125833	0.264063	107.22	57.529999	0.65002245	0.72192812	4.5849624	4.321928	2.3822954	2.1508632	6.878418	6.3392239	161.88576	141.20706	186.60243	171.52238	139.25	123.75	174.07262	146.84282	13.566921	0	0	0	55.892551	73.901039	17.212255	14.708499	67.834602	40.700764	1.5037235	4.1316624	0.034120392	0.12891091	3.1175654	3.0399685	2.866082	2.3863378	2.1995239	1.3811328	1.2295634	0.76460892	0.70091075	0.37496516	0.35531318	0.10444269	0.11602239	0.003713427	0.028843053	0	261.125	369.625	145.75	202.75	100.625	151.75	78.75	131.625	58.5	114	42.875	93.375	29.5	50.625	17	21	0.5	0.5	1	0.5	0.5	0.70710677	5.1234756	0.5	5.0497522	0.5	0.5	0.70710677	-2.1731808	-2.1349969	-2.1653619	-2.1030979	-2.1514442	-2.0548558	-8.1708202	-5.5056005	-7.1400108	-5.1245027	-7.037508	-5.0873437	1.2019773	1.1524351	296.25	216.375	412.875	266	317.125	181.875	145.875	79.125	70.75	29	30.875	7.75	10.125	0.375	2.875	0	0.73664594	0.19686985	0.3984127	0.05887939	0.75805932	1.4700758	0.67243654	1.4189216	0.710922	1.5765135	0.82510132	1.8721858	1.0717442	2.0826175	1.4806904	1.9935706	1.8366988	1.0258491	1.9375224	0.1923407	0.29023364	0.5624491	0.40335649	1.5517383	0.59403473	2.2290576	0.67416459	2.5174792	0.89579773	2.5570891	1.23636	3.3663187	2.0253711	4.9499621	3.3292043	0	1.2300291	1.2391664	297.14743	265.80368	365.5	329.375	865.625	701.75	638.625	412.75	374.5	210.5	160.5	85.375	74.125	29.875	31.375	7.75	10.125	0.375	2.875	0	569.375	485.375	225.75	146.75	57.375	28.625	14.625	6.25	3.375	0.875	0.5	0	0	0	176.12399	138.12199	188	114	17	12	58	46
L-Ascorbic acid	3-hydroxybenzoic acid	No	OP	O=C1C(O)=C(O)C(C(O)CO)O1	O=C(O)c1cc(O)ccc1	0.96047229	2.8390241	-64592.992	-44746.445	-294290.59	-185038.89	-237.87376	-111.17833	-9.5547304	-9.5076303	9.5547304	9.5076303	-0.44292	-0.58082002	20.706345	18.726757	333.16336	299.6662	333.16336	299.6662	0	1	0	1	2	0	3	0	5	3	0	6	20	16	4	3	9	6	12	10	5	6	31.419012	24.083853	1.5709506	1.5052408	6	7	0	0	0	8	6	0	0	0	6	3	0	0	0	2.5964684	2.3725212	-2.5009716	-2.1706212	-0.69562441	-0.63017851	0.74367368	0.6902262	2.6227434	2.1850998	-2.6801896	-2.1028779	-0.82934767	-0.55156702	0.55678648	0.75999343	2.4504216	2.3307672	-2.3007514	-1.8625317	-0.57124507	-0.46554083	0.82933503	0.82842892	2.8135939	2.4875474	11.619656	7.517242	2	1	0.16666667	0.1	0	6	20	16	2	1	12	10	5	1	2	1	0.16666667	0.1	18	9	0	0	9.3009653	7.5604777	5.9671583	5.1120768	3.3618073	3.809401	3.5938582	4.5604777	5.5745859	4.6983771	3.1958475	2.7227049	1.5302567	2.0713673	1.7415817	2.9663265	2	0	2	0	1.2648042	1.0994786	0.94384623	0.80527097	6	5	84.676659	2.8016026	28.339855	5.4474435	40.22583	-19.48101	40.754166	-14.115073	0.000209652	5.48E-15	0	0	2.51E+08	9.16E+09	-6.5535421	-3.4495621	2.51E+08	9.16E+09	-20.836882	-14.33236	1.3145007	3.3937416	10.810195	11.861645	14.267927	8.075491	0.52833647	5.3659377	-0.79077744	-0.76410663	-0.45987651	-0.49608746	0.20419729	0.1732516	2.2362881	1.9832846	-0.93982822	-0.85417759	-0.58208936	-0.40398043	0.06112713	0.19417298	2.1189663	2.1149628	-0.52164072	-0.4296048	-0.27547947	-0.24104726	0.24744362	0.27034467	2.4318523	2.269201	0.086345121	0	6.2228479	3.1215293	10.283262	6.6013584	2.6371441	1.8601425	-1.162369	0.6070686	-1.2045313	0.87450016	0.17346713	-1.2297851	0	0	2.2486045	4.4001555	3.7691567	3.6324797	-0.3312684	-0.99912733	7.3029218	4.6395445	9.9075994	14	1.9227129	1.0527486	5.4272466	3.2449009	10.083333	8.1000004	3.8062284	3.4082839	1.8595041	2.2857144	8.6589355	5.5951948	3.2191904	2.2441437	1.5539644	1.4463648	2.322897	1.2556422	6	3	4	2	0	0	-1.253	1.312	0.40355	-0.99233001	1.9420129	2.723069	-64900.199	-44890.02	-292748.22	-184430.08	-249.86758	-112.70806	-9.5278902	-9.2323599	9.5278902	9.2323599	-0.51577997	-0.60861999	3.5380616	3.5707798	0	0.30403087	0.26277322	0.75833136	0.73722678	5	6	1	1	2	1	0	0	2.0448661	1.1050156	-2.0448661	-1.1050156	0.15636043	0.26363117	0.19187789	0.32561678	0	2.2085397	32.012836	25.520063	18.268377	0	8.458519	0	41.296692	20.648346	0	14.708499	14.708499	0	0	36.764713	0	12.254904	0	0	0	0	0	16.070677	13.566921	31.070162	15.535081	0.36284682	0.54351544	0.29119816	0.55324155	0.29119816	0.20609452	0.63715321	0.45648456	0.70880181	0.44675845	0.34595501	0.25039005	58.739735	76.748222	47.140839	78.12162	47.140839	29.102001	103.14603	64.458847	114.74493	63.085449	56.005188	35.356846	0.5	0.40000001	1	0.66666669	1.3534585	2.7731206	-59869.68	-41579.406	-288439.88	-180683.84	-233.77657	-110.63077	-9.4807596	-9.5241804	9.4807596	9.5241804	-0.35505	-0.59915	1086.2043	723.80609	320.25378	190.19685	798.79553	533.60925	1053.3595	723.80609	513.74237	208.28195	452.36594	515.52417	120.09608	0	161.88576	141.20706	161.88576	141.20706	3	3	0	0	2.4833992	2.2891786	1	1	0.58333331	0	-1.4074	1.0904	50.770454	25.385227	7.7454643	7.7454643	47.799404	0	71.696709	25.385227	0	27.047791	10.486856	0	0	0	0	70.572739	0	0	0	5.2434282	3.52562	3.5066099	34.862103	23.862217	50.770454	25.385227	50.770454	25.385227	23.424154	8.4290028	0	0	0	70.572739	28.671722	7.7454643	0	0	2.2843928	2.1080084	1.2675908	1.4566977	0.67125833	0	107.22	57.529999	0.65002245	0.72192812	4.5849624	4.321928	2.3822954	2.2245147	6.878418	6.3255587	161.88576	141.20706	186.60243	171.52238	139.25	125.625	174.07262	149.19888	13.566921	0	0	0	55.892551	73.901039	17.212255	14.708499	67.834602	40.700764	1.5037235	3.5663154	0.034120392	0.13785452	3.1175654	3.062412	2.866082	2.5383334	2.1995239	1.494061	1.2295634	0.70181119	0.70091075	0.34213299	0.35531318	0.10855518	0.11602239	0.005017896	0.028843053	0	261.125	377.75	145.75	215	100.625	155	78.75	130.5	58.5	110.5	42.875	90.875	29.5	56.125	17	29.125	0.5	0.5	1	6.5	0.5	6.5192022	5.1234756	0.5	5.0497522	0.5	0.5	0.70710677	-2.1731808	-2.0596762	-2.1653619	-2.0423212	-2.1514442	-2.0259612	-8.1708202	-5.46488	-7.1400108	-5.2530823	-7.037508	-5.2429376	1.2019773	1.1661102	296.25	213	412.875	269.25	317.125	182.5	145.875	68.875	70.75	28	30.875	7.875	10.125	0.5	2.875	0	0.73664594	0.1967742	0.3984127	0.062260535	0.75805932	1.049677	0.67243654	0.97983366	0.710922	1.0842074	0.82510132	1.2758275	1.0717442	1.4623747	1.4806904	1.4710184	1.8366988	0.8534463	1.9375224	0.56801653	0.29023364	0.44627661	0.40335649	1.108584	0.59403473	1.7599983	0.67416459	2.2664952	0.89579773	2.4883437	1.23636	3.1609869	2.0253711	5.3158832	3.3292043	0	1.2300291	1.2267995	297.14743	269.90964	365.5	331.125	865.625	721.125	638.625	435.125	374.5	210.125	160.5	76.5	74.125	30.5	31.375	8.125	10.125	0.5	2.875	0	569.375	508.125	225.75	165.875	57.375	27.625	14.625	7.625	3.375	2.5	0.5	0.25	0	0	176.12399	138.12199	188	117	17	11	58	46
L-Ascorbic acid	4-hydroxybenzoic acid	No	OP	O=C1C(O)=C(O)C(C(O)CO)O1	O=C(O)c1ccc(O)cc1	0.96047229	1.9462641	-64592.992	-44748.18	-294290.59	-184306.38	-237.87376	-112.91412	-9.5547304	-9.60781	9.5547304	9.60781	-0.44292	-0.48146999	20.706345	18.726757	333.16336	301.81879	333.16336	301.81879	0	1	0	1	2	0	3	0	5	3	0	6	20	16	4	3	9	6	12	10	5	6	31.419012	24.083853	1.5709506	1.5052408	6	7	0	0	0	8	6	0	0	0	6	3	0	0	0	2.5964684	2.3101141	-2.5009716	-2.1704814	-0.69562441	-0.64125836	0.74367368	0.70453465	2.6227434	2.1825616	-2.6801896	-2.103312	-0.82934767	-0.53807992	0.55678648	0.80591482	2.4504216	2.3302937	-2.3007514	-1.8619499	-0.57124507	-0.49986199	0.82933503	0.85431087	2.8135939	2.4863067	11.619656	7.517242	2	1	0.16666667	0.1	0	6	20	16	2	1	12	10	5	1	2	1	0.16666667	0.1	18	9	0	0	9.3009653	7.5604777	5.9671583	5.1120768	3.3618073	3.809401	3.5938582	4.5604777	5.5745859	4.6983771	3.1958475	2.7227049	1.5302567	2.0713673	1.7415817	2.9663265	2	0	2	0	1.2648042	1.0983857	0.94384623	0.80527097	6	6	84.676659	6.2560349	28.339855	5.5695858	40.22583	-16.003515	40.754166	-10.624135	0.000209652	7.13E-14	0	0	2.51E+08	1.45E+09	-6.5535421	-2.6427453	2.51E+08	1.45E+09	-20.836882	-14.307468	1.3145007	3.3848412	10.810195	11.998507	14.267927	7.9257431	0.52833647	5.3793807	-0.79077744	-0.76520085	-0.45987651	-0.49077448	0.20419729	0.15806064	2.2362881	1.9810377	-0.93982822	-0.85407144	-0.58208936	-0.3547875	0.06112713	0.16445385	2.1189663	2.1131144	-0.52164072	-0.4296844	-0.27547947	-0.23703328	0.24744362	0.25962123	2.4318523	2.2674515	0.086345121	0	6.2228479	3.1222901	10.283262	6.7117357	2.6371441	1.9519131	-1.162369	0.58162862	-1.2045313	0.85147381	0.17346713	-1.2127537	0	0	2.2486045	4.4138756	3.7691567	3.6343219	-0.3312684	-0.99062496	7.3029218	5.2714386	9.9075994	14	1.9227129	1.1828648	5.4272466	2.3891377	10.083333	8.1000004	3.8062284	3.4082839	1.8595041	2.2857144	8.6589355	5.5951948	3.2191904	2.2441437	1.5539644	1.4463648	2.322897	1.2556422	6	3	4	2	0	0	-1.253	1.275	0.40355	-0.99233001	1.9420129	1.9109356	-64900.199	-44891.781	-292748.22	-183665.55	-249.86758	-114.46594	-9.5278902	-9.3487902	9.5278902	9.3487902	-0.51577997	-0.53271002	3.5380616	3.5707798	0	0.30403087	0.17094104	0.75833136	0.82905895	5	6	1	1	2	1	0	0	2.0448661	1.1020565	-2.0448661	-1.1020565	0.15636043	0.26426756	0.19187789	0.32650965	0	2.2085397	32.012836	25.520063	18.268377	0	8.458519	0	41.296692	20.648346	0	14.708499	14.708499	0	0	49.019615	0	0	0	0	0	0	0	16.070677	13.566921	31.070162	15.535081	0.36284682	0.54351544	0.29119816	0.55324155	0.29119816	0.20609452	0.63715321	0.45648456	0.70880181	0.44675845	0.34595501	0.25039005	58.739735	76.748222	47.140839	78.12162	47.140839	29.102001	103.14603	64.458847	114.74493	63.085449	56.005188	35.356846	0.5	0.5	1	1	1.3534585	1.9509354	-59869.68	-41580.711	-288439.88	-179973.73	-233.77657	-111.9367	-9.4807596	-9.5935497	9.4807596	9.5935497	-0.35505	-0.49816	1086.2043	772.58942	320.25378	132.06725	798.79553	640.52216	1053.3595	772.58942	513.74237	231.91406	452.36594	540.67535	120.09608	0	161.88576	141.20706	161.88576	141.20706	3	3	0	0	2.4833992	2.3650644	1	1	0.58333331	0.69999999	-1.4074	1.0904	50.770454	25.385227	7.7454643	7.7454643	47.799404	0	71.696709	25.385227	0	27.047791	10.486856	0	0	0	0	70.572739	0	0	0	5.2434282	3.52562	3.5066099	34.862103	23.862217	50.770454	25.385227	50.770454	25.385227	23.424154	8.4290028	0	0	0	70.572739	28.671722	7.7454643	0	0	2.2843928	2.2261798	1.2675908	1.3198532	0.67125833	0	107.22	57.529999	0.65002245	0.72192812	4.5849624	4.321928	2.3822954	2.3442218	6.878418	6.3056221	161.88576	141.20706	186.60243	171.52238	139.25	125.75	174.07262	149.03252	13.566921	0	0	0	55.892551	73.901039	17.212255	14.708499	67.834602	40.700764	1.5037235	2.4117165	0.034120392	0.15394704	3.1175654	3.1048694	2.866082	2.7387249	2.1995239	1.6164911	1.2295634	0.68607146	0.70091075	0.28325644	0.35531318	0.068641849	0.11602239	0.004217042	0.028843053	0	261.125	368.75	145.75	213.5	100.625	153.625	78.75	125.25	58.5	101.625	42.875	81.25	29.5	55.25	17	31	0.5	0.5	1	6.5	0.5	6.5192022	5.1234756	1.118034	5.0497522	1	0.5	0.5	-2.1731808	-2.0457997	-2.1653619	-2.0325243	-2.1514442	-2.0230308	-8.1708202	-5.2618818	-7.1400108	-5.1788659	-7.037508	-5.0612154	1.2019773	1.1655921	296.25	221.625	412.875	297.75	317.125	186	145.875	62.625	70.75	23	30.875	5.125	10.125	0.5	2.875	0	0.73664594	0.15947925	0.3984127	0.041916169	0.75805932	0.52295333	0.67243654	0.56555277	0.710922	0.60903949	0.82510132	0.61203992	1.0717442	0.68574673	1.4806904	0.67236489	1.8366988	0.55517715	1.9375224	0.67586619	0.29023364	0.17141619	0.40335649	0.43332669	0.59403473	0.93094522	0.67416459	1.3895357	0.89579773	1.8079216	1.23636	2.7622209	2.0253711	5.6503105	3.3292043	0	1.2300291	1.2242482	297.14743	268.43005	365.5	328.625	865.625	732.625	638.625	462.625	374.5	214.125	160.5	70	74.125	24.5	31.375	5.25	10.125	0.5	2.875	0	569.375	511	225.75	164.875	57.375	28.125	14.625	7.375	3.375	1.5	0.5	0.125	0	0	176.12399	138.12199	188	120	17	11	58	46
L-Ascorbic acid	2-fluorobenzoic acid	No	OP	O=C1C(O)=C(O)C(C(O)CO)O1	Fc1c(C(=O)O)cccc1	0.96047229	3.5717735	-64592.992	-48221.813	-294290.59	-191094.77	-237.87376	-109.65884	-9.5547304	-9.9384804	9.5547304	9.9384804	-0.44292	-0.72428	20.706345	17.814964	333.16336	292.99442	333.16336	292.99442	0	1	0	1	2	0	3	0	5	2	0	6	20	15	4	2	9	4	12	10	5	7	31.419012	25.342234	1.5709506	1.6894822	6	7	0	0	1	8	5	0	0	0	6	2	0	0	0	2.5964684	2.4522195	-2.5009716	-2.1363075	-0.69562441	-0.64855653	0.74367368	0.67737442	2.6227434	2.1923816	-2.6801896	-2.115344	-0.82934767	-0.52190381	0.55678648	0.78134865	2.4504216	2.2570982	-2.3007514	-1.8477132	-0.57124507	-0.46572989	0.82933503	0.83215553	2.8135939	2.4719689	11.619656	7.6270351	2	1	0.16666667	0.1	0	6	20	15	2	1	12	10	5	1	2	1	0.16666667	0.1	18	8	0	0	9.3009653	7.5604777	5.9671583	5.0428276	3.3618073	3.809401	3.5938582	4.5604777	5.5745859	4.7152143	3.1958475	2.6940634	1.5302567	2.0773504	1.7415817	2.9831634	2	0	2	0	1.2648042	1.1449479	0.94384623	0.84333068	6	5	84.676659	9.7888842	28.339855	5.6225281	40.22583	-13.546141	40.754166	-5.9350109	0.000209652	0.000302362	0	0	2.51E+08	1.16E+12	-6.5535421	-2.1986952	2.51E+08	1.16E+12	-20.836882	-9.9654894	1.3145007	3.0358975	10.810195	13.035922	14.267927	7.0651665	0.52833647	7.6111298	-0.79077744	-0.73418385	-0.45987651	-0.45513391	0.20419729	0.098670796	2.2362881	1.9634243	-0.93982822	-0.85425341	-0.58208936	-0.30614787	0.06112713	0.22882183	2.1189663	2.0450544	-0.52164072	-0.40479973	-0.27547947	-0.22427261	0.24744362	0.21918669	2.4318523	2.2342744	0.086345121	4.38E-08	6.2228479	2.5859711	10.283262	4.9909692	2.6371441	2.0728431	-1.162369	1.258094	-1.2045313	1.5438982	0.17346713	-1.7199037	0	0	2.2486045	4.3627906	3.7691567	3.4875305	-0.3312684	-0.99850035	7.3029218	4.1766448	9.9075994	14	1.9227129	1.0113137	5.4272466	3.8765707	10.083333	8.1000004	3.8062284	3.4082839	1.8595041	1.9911112	8.6589355	5.4760385	3.2191904	2.1897676	1.5539644	1.2263077	2.322897	1.1991251	6	2	4	1	0	0	-1.253	1.734	0.40355	-1.64926	1.9420129	3.7041655	-64900.199	-48182.938	-292748.22	-190225.47	-249.86758	-110.5838	-9.5278902	-9.8157701	9.5278902	9.8157701	-0.51577997	-0.76341999	3.5380616	3.5022712	0	0.30403087	0.35098252	0.75833136	0.64901757	5	6	1	1	2	1	0	0	2.0448661	0.98304206	-2.0448661	-0.98304206	0.15636043	0.29909348	0.19187789	0.33306968	0	0	32.012836	19.270084	18.268377	9.0208454	8.458519	0	41.296692	10.324173	0	14.708499	14.708499	0	0	24.509808	0	24.509808	0	0	0	0	11.908636	16.070677	13.566921	31.070162	7.7675405	0.36284682	0.5701943	0.29119816	0.60671842	0.29119816	0.24518032	0.63715321	0.4298057	0.70880181	0.39328158	0.34595501	0.18462536	58.739735	77.310547	47.140839	82.262711	47.140839	33.243095	103.14603	58.275768	114.74493	53.323601	56.005188	25.032671	0.5	0.40000001	1	0.66666669	1.3534585	3.5102615	-59869.68	-44598.461	-288439.88	-184929.5	-233.77657	-106.93041	-9.4807596	-10.14955	9.4807596	10.14955	-0.35505	-0.79751003	1086.2043	639.79236	320.25378	224.55592	798.79553	415.23648	1053.3595	639.79236	513.74237	248.80649	452.36594	388.52008	120.09608	2.4658139	161.88576	135.58632	161.88576	135.58632	3	3	0	0	2.4833992	2.1368809	1	1	0.58333331	0.69999999	-1.4074	1.5239	50.770454	0	7.7454643	7.7454643	47.799404	9.1210184	71.696709	25.385227	0	27.047791	10.486856	0	0	0	0	70.572739	0	0	0	14.960114	3.52562	3.3359301	34.862103	23.862217	50.770454	14.960114	50.770454	34.506245	23.424154	3.185575	0	0	0	70.572739	28.671722	7.7454643	0	0	2.2843928	2.0368905	1.2675908	1.3882616	0.67125833	0.000426387	107.22	37.299999	0.65002245	0.72192812	4.5849624	4.321928	2.3822954	2.1508632	6.878418	6.3392239	161.88576	135.58632	186.60243	166.14241	139.25	122.375	174.07262	145.16074	13.566921	0	0	0	55.892551	86.372002	17.212255	14.708499	67.834602	27.133842	1.5037235	5.1482549	0.034120392	0.18801424	3.1175654	3.005841	2.866082	2.3081424	2.1995239	1.4474674	1.2295634	0.71343935	0.70091075	0.24446034	0.35531318	0.061988842	0.11602239	0.00883751	0.028843053	0	261.125	364.125	145.75	197.875	100.625	147.5	78.75	127.75	58.5	110.625	42.875	87.5	29.5	43.875	17	21.75	0.5	0.5	1	6.5192022	0.5	6.5383482	5.1234756	1.118034	5.0497522	0.70710677	0.5	0.5	-2.1731808	-2.025424	-2.1653619	-2.0213542	-2.1514442	-2.0208437	-8.1708202	-5.3025527	-7.1400108	-5.250453	-7.037508	-5.1961884	1.2019773	1.1511935	296.25	192.75	412.875	256.875	317.125	178.25	145.875	66	70.75	19.5	30.875	4.625	10.125	0.75	2.875	0	0.73664594	0.13559322	0.3984127	0.036203522	0.75805932	1.5293995	0.67243654	1.4493333	0.710922	1.6374543	0.82510132	1.9597934	1.0717442	2.1422534	1.4806904	2.0369756	1.8366988	0.94104624	1.9375224	0.77318722	0.29023364	0.54732639	0.40335649	1.6216826	0.59403473	2.2356074	0.67416459	2.8066139	0.89579773	3.5671251	1.23636	4.6777091	2.0253711	5.0500412	3.3292043	0	1.2300291	1.2318112	297.14743	261.80963	365.5	322.5	865.625	662.25	638.625	380.875	374.5	194.125	160.5	69.625	74.125	20	31.375	4.625	10.125	0.75	2.875	0	569.375	469.5	225.75	124	57.375	15.875	14.625	3.625	3.375	0.5	0.5	0	0	0	176.12399	140.11299	188	114	17	12	58	46
L-Ascorbic acid	3-fluorobenzoic acid	No	OP	O=C1C(O)=C(O)C(C(O)CO)O1	Fc1cc(C(=O)O)ccc1	0.96047229	2.7588096	-64592.992	-48224.105	-294290.59	-187610.88	-237.87376	-111.95262	-9.5547304	-9.9506302	9.5547304	9.9506302	-0.44292	-0.75435001	20.706345	17.814964	333.16336	296.91403	333.16336	296.91403	0	1	0	1	2	0	3	0	5	2	0	6	20	15	4	2	9	4	12	10	5	7	31.419012	25.342234	1.5709506	1.6894822	6	7	0	0	1	8	5	0	0	0	6	2	0	0	0	2.5964684	2.3725212	-2.5009716	-2.1381588	-0.69562441	-0.65131921	0.74367368	0.67745996	2.6227434	2.1840715	-2.6801896	-2.1111095	-0.82934767	-0.52545899	0.55678648	0.79445976	2.4504216	2.2575018	-2.3007514	-1.8475949	-0.57124507	-0.4656294	0.82933503	0.83216125	2.8135939	2.4722297	11.619656	7.6270351	2	1	0.16666667	0.1	0	6	20	15	2	1	12	10	5	1	2	1	0.16666667	0.1	18	8	0	0	9.3009653	7.5604777	5.9671583	5.0428276	3.3618073	3.809401	3.5938582	4.5604777	5.5745859	4.6983771	3.1958475	2.6880803	1.5302567	2.0713673	1.7415817	2.9663265	2	0	2	0	1.2648042	1.1472917	0.94384623	0.84333068	6	5	84.676659	7.71557	28.339855	5.5147858	40.22583	-14.059291	40.754166	-8.6335773	0.000209652	0.000625788	0	0	2.51E+08	7.35E+09	-6.5535421	-2.6109505	2.51E+08	7.35E+09	-20.836882	-8.1731081	1.3145007	2.8957577	10.810195	10.782965	14.267927	7.9379778	0.52833647	5.4257135	-0.79077744	-0.72163403	-0.45987651	-0.46268457	0.20419729	0.10673767	2.2362881	1.9602948	-0.93982822	-0.85412097	-0.58208936	-0.30538699	0.06112713	0.24338162	2.1189663	2.0452645	-0.52164072	-0.40541816	-0.27547947	-0.22428694	0.24744362	0.21918418	2.4318523	2.2343802	0.086345121	1.13E-07	6.2228479	2.6463332	10.283262	5.2190413	2.6371441	2.3515117	-1.162369	1.1821883	-1.2045313	1.4543204	0.17346713	-1.6537409	0	0	2.2486045	4.3519249	3.7691567	3.4860716	-0.3312684	-0.99716264	7.3029218	4.4541459	9.9075994	14	1.9227129	1.0196649	5.4272466	3.4964387	10.083333	8.1000004	3.8062284	3.4082839	1.8595041	2.2857144	8.6589355	5.4760385	3.2191904	2.1897676	1.5539644	1.4077512	2.322897	1.1991251	6	2	4	1	0	0	-1.253	1.773	0.40355	-1.64926	1.9420129	2.5570166	-64900.199	-48185.258	-292748.22	-186910.69	-249.86758	-112.90647	-9.5278902	-9.8275404	9.5278902	9.8275404	-0.51577997	-0.65065002	3.5380616	3.4985328	0	0.30403087	0.25354403	0.75833136	0.74645615	5	6	1	1	2	1	0	0	2.0448661	0.93940121	-2.0448661	-0.93940121	0.15636043	0.31011641	0.19187789	0.34861428	0	2.2085397	32.012836	17.061544	18.268377	9.0208454	8.458519	0	41.296692	10.324173	0	14.708499	14.708499	0	0	36.764713	0	12.254904	0	0	0	0	11.908636	16.070677	13.566921	31.070162	7.7675405	0.36284682	0.5701943	0.29119816	0.60671842	0.29119816	0.24518032	0.63715321	0.4298057	0.70880181	0.39328158	0.34595501	0.18462536	58.739735	77.310547	47.140839	82.262711	47.140839	33.243095	103.14603	58.275768	114.74493	53.323601	56.005188	25.032671	0.5	0.40000001	1	0.66666669	1.3534585	2.734513	-59869.68	-44600.344	-288439.88	-181687.03	-233.77657	-108.81251	-9.4807596	-10.16468	9.4807596	10.16468	-0.35505	-0.82251	1086.2043	743.23785	320.25378	188.4435	798.79553	554.79443	1053.3595	743.23779	513.74237	343.15234	452.36594	398.17014	120.09608	1.9153807	161.88576	135.58632	161.88576	135.58632	3	3	0	0	2.4833992	2.3031631	1	1	0.58333331	0	-1.4074	1.5239	50.770454	0	7.7454643	7.7454643	47.799404	9.1210184	71.696709	25.385227	0	27.047791	10.486856	0	0	0	0	70.572739	0	0	0	14.960114	3.52562	3.3359301	34.862103	23.862217	50.770454	14.960114	50.770454	34.506245	23.424154	3.185575	0	0	0	70.572739	28.671722	7.7454643	0	0	2.2843928	2.0484056	1.2675908	1.3794743	0.67125833	0.000688231	107.22	37.299999	0.65002245	0.72192812	4.5849624	4.321928	2.3822954	2.2245147	6.878418	6.3255587	161.88576	135.58632	186.60243	166.14241	139.25	122.125	174.07262	146.39922	13.566921	0	0	0	55.892551	86.372002	17.212255	14.708499	67.834602	27.133842	1.5037235	4.8538713	0.034120392	0.17197098	3.1175654	3.0586987	2.866082	2.540555	2.1995239	1.7358768	1.2295634	0.68097872	0.70091075	0.22886795	0.35531318	0.065369934	0.11602239	0.000932172	0.028843053	0	261.125	337.125	145.75	185	100.625	133.125	78.75	111.875	58.5	92	42.875	73.5	29.5	41.125	17	23.625	0.5	0.5	1	6.5	0.5	6.5192022	5.1234756	0.5	5.0497522	1	0.5	1.118034	-2.1731808	-2.0117712	-2.1653619	-2.0055261	-2.1514442	-2.0019245	-8.1708202	-5.2233052	-7.1400108	-4.9830217	-7.037508	-4.9325185	1.2019773	1.1562792	296.25	221.625	412.875	309.375	317.125	207.75	145.875	63.625	70.75	17.75	30.875	5.125	10.125	0.125	2.875	0	0.73664594	0.14178404	0.3984127	0.046927374	0.75805932	1.2022094	0.67243654	1.1247599	0.710922	1.3050123	0.82510132	1.5460664	1.0717442	1.6596867	1.4806904	1.5717483	1.8366988	0.84843987	1.9375224	0.82332677	0.29023364	0.56060904	0.40335649	1.1239061	0.59403473	1.5259557	0.67416459	2.6362422	0.89579773	4.0091686	1.23636	4.8239865	2.0253711	5.6107435	3.3292043	0	1.2300291	1.2286075	297.14743	263.91666	365.5	324.25	865.625	693	638.625	436.25	374.5	221.625	160.5	67.625	74.125	18.875	31.375	5.25	10.125	0.125	2.875	0	569.375	471.375	225.75	126.875	57.375	13.875	14.625	4	3.375	1.125	0.5	0.125	0	0	176.12399	140.11299	188	117	17	11	58	46
L-Ascorbic acid	4-fluorobenzoic acid	No	OP	O=C1C(O)=C(O)C(C(O)CO)O1	Fc1ccc(C(=O)O)cc1	0.96047229	1.2798125	-64592.992	-48225.148	-294290.59	-186939	-237.87376	-112.99735	-9.5547304	-10.03742	9.5547304	10.03742	-0.44292	-0.77661997	20.706345	17.814964	333.16336	296.60992	333.16336	296.60992	0	1	0	1	2	0	3	0	5	2	0	6	20	15	4	2	9	4	12	10	5	7	31.419012	25.342234	1.5709506	1.6894822	6	7	0	0	1	8	5	0	0	0	6	2	0	0	0	2.5964684	2.3101141	-2.5009716	-2.1387479	-0.69562441	-0.64731956	0.74367368	0.68122798	2.6227434	2.1815917	-2.6801896	-2.1100173	-0.82934767	-0.53844631	0.55678648	0.8084963	2.4504216	2.2576365	-2.3007514	-1.8475577	-0.57124507	-0.46555173	0.82933503	0.83218861	2.8135939	2.472306	11.619656	7.6270351	2	1	0.16666667	0.1	0	6	20	15	2	1	12	10	5	1	2	1	0.16666667	0.1	18	8	0	0	9.3009653	7.5604777	5.9671583	5.0428276	3.3618073	3.809401	3.5938582	4.5604777	5.5745859	4.6983771	3.1958475	2.6880803	1.5302567	2.0713673	1.7415817	2.9663265	2	0	2	0	1.2648042	1.154381	0.94384623	0.84333068	6	6	84.676659	13.501907	28.339855	5.5992026	40.22583	-8.1875992	40.754166	-2.7631946	0.000209652	7.51E-05	0	0	2.51E+08	1.95E+10	-6.5535421	-2.413111	2.51E+08	1.95E+10	-20.836882	-8.1007566	1.3145007	2.9608829	10.810195	10.824347	14.267927	7.7049408	0.52833647	5.4244051	-0.79077744	-0.70597446	-0.45987651	-0.44709918	0.20419729	0.11224816	2.2362881	1.959313	-0.93982822	-0.85415035	-0.58208936	-0.31214628	0.06112713	0.22895479	2.1189663	2.0453751	-0.52164072	-0.40573141	-0.27547947	-0.22442247	0.24744362	0.21901943	2.4318523	2.2344239	0.086345121	1.48E-08	6.2228479	2.6693251	10.283262	5.285675	2.6371441	2.4476423	-1.162369	1.151463	-1.2045313	1.4324014	0.17346713	-1.6386769	0	0	2.2486045	4.3606024	3.7691567	3.4872365	-0.3312684	-0.9959709	7.3029218	4.6069608	9.9075994	14	1.9227129	1.0265855	5.4272466	3.2873797	10.083333	8.1000004	3.8062284	3.4082839	1.8595041	2.2857144	8.6589355	5.4760385	3.2191904	2.1897676	1.5539644	1.4077512	2.322897	1.1991251	6	2	4	1	0	0	-1.253	1.7359999	0.40355	-1.64926	1.9420129	1.2538329	-64900.199	-48184.191	-292748.22	-186299.98	-249.86758	-111.83905	-9.5278902	-9.9239998	9.5278902	9.9239998	-0.51577997	-0.90851998	3.5380616	3.4985328	0	0.30403087	0.16581666	0.75833136	0.83418334	5	6	1	1	2	1	0	0	2.0448661	0.93617487	-2.0448661	-0.93617487	0.15636043	0.31109351	0.19187789	0.34981659	0	2.2085397	32.012836	17.061544	18.268377	9.0208454	8.458519	0	41.296692	10.324173	0	14.708499	14.708499	0	0	49.019615	0	0	0	0	0	0	11.908636	16.070677	13.566921	31.070162	7.7675405	0.36284682	0.5701943	0.29119816	0.60671842	0.29119816	0.24518032	0.63715321	0.4298057	0.70880181	0.39328158	0.34595501	0.18462536	58.739735	77.310547	47.140839	82.262711	47.140839	33.243095	103.14603	58.275768	114.74493	53.323601	56.005188	25.032671	0.5	0.5	1	1	1.3534585	1.2300187	-59869.68	-44600.992	-288439.88	-181037.22	-233.77657	-109.4613	-9.4807596	-10.21745	9.4807596	10.21745	-0.35505	-0.82739002	1086.2043	793.34906	320.25378	131.55049	798.79553	661.79858	1053.3595	793.34906	513.74237	654.57642	452.36594	137.09248	120.09608	1.6801511	161.88576	135.58632	161.88576	135.58632	3	3	0	0	2.4833992	2.3795397	1	1	0.58333331	0.69999999	-1.4074	1.5239	50.770454	0	7.7454643	7.7454643	47.799404	9.1210184	71.696709	25.385227	0	27.047791	10.486856	0	0	0	0	70.572739	0	0	0	14.960114	3.52562	3.3359301	34.862103	23.862217	50.770454	14.960114	50.770454	34.506245	23.424154	3.185575	0	0	0	70.572739	28.671722	7.7454643	0	0	2.2843928	2.062712	1.2675908	1.3615068	0.67125833	0.000251138	107.22	37.299999	0.65002245	0.72192812	4.5849624	4.321928	2.3822954	2.3442218	6.878418	6.3056221	161.88576	135.58632	186.60243	166.14241	139.25	121.375	174.07262	146.41153	13.566921	0	0	0	55.892551	86.372002	17.212255	14.708499	67.834602	27.133842	1.5037235	4.5199099	0.034120392	0.18479002	3.1175654	3.0801761	2.866082	2.6882861	2.1995239	1.8111663	1.2295634	0.62099952	0.70091075	0.21466331	0.35531318	0.059320621	0.11602239	0.002844139	0.028843053	0	261.125	333.5	145.75	187.875	100.625	133.125	78.75	108	58.5	86	42.875	66.25	29.5	42.375	17	23.875	0.5	0.5	1	6.5	0.5	6.5192022	5.1234756	1.118034	5.0497522	0.70710677	0.5	0.5	-2.1731808	-2.0114191	-2.1653619	-2.0016785	-2.1514442	-1.9963641	-8.1708202	-5.1852365	-7.1400108	-5.075253	-7.037508	-5.0715823	1.2019773	1.1588001	296.25	226.875	412.875	324.625	317.125	209.125	145.875	54.625	70.75	15.875	30.875	4.375	10.125	0.375	2.875	0	0.73664594	0.12769952	0.3984127	0.041666668	0.75805932	0.1317993	0.67243654	0.10576729	0.710922	0.16802034	0.82510132	0.12198638	1.0717442	0.1343191	1.4806904	0.21387638	1.8366988	0.53024578	1.9375224	0.9152056	0.29023364	0.52898407	0.40335649	0.60130906	0.59403473	0.93889904	0.67416459	2.8003414	0.89579773	4.4373584	1.23636	5.1800461	2.0253711	5.7185602	3.3292043	0	1.2300291	1.2230924	297.14743	263.26709	365.5	322	865.625	701.25	638.625	453.625	374.5	223	160.5	58.375	74.125	17	31.375	4.5	10.125	0.375	2.875	0	569.375	474.375	225.75	129	57.375	13.875	14.625	3.75	3.375	1.125	0.5	0.125	0	0	176.12399	140.11299	188	120	17	11	58	46
L-Ascorbic acid	2-aminobenzoic acid	No	OP	O=C1C(O)=C(O)C(C(O)CO)O1	O=C(O)c1c(N)cccc1	0.96047229	1.8702676	-64592.992	-42454.48	-294290.59	-185919.45	-237.87376	-72.664513	-9.5547304	-8.6809797	9.5547304	8.6809797	-0.44292	-0.24627	20.706345	19.691551	333.16336	305.10773	333.16336	305.10773	0	1	0	1	2	0	3	0	5	2	0	6	20	17	4	3	9	5	12	10	5	6	31.419012	28.183899	1.5709506	1.6578765	6	7	0	0	0	8	7	0	0	1	6	2	0	0	0	2.5964684	2.4522195	-2.5009716	-2.2257819	-0.69562441	-0.59424585	0.74367368	0.65435815	2.6227434	2.2051375	-2.6801896	-2.3451076	-0.82934767	-0.50715613	0.55678648	0.72391689	2.4504216	2.3097734	-2.3007514	-1.8886629	-0.57124507	-0.43132955	0.82933503	0.78920317	2.8135939	2.5302718	11.619656	7.950449	2	1	0.16666667	0.1	0	6	20	17	2	1	12	10	5	2	2	1	0.16666667	0.1	18	10	0	0	9.3009653	7.5604777	5.9671583	5.2422132	3.3618073	3.809401	3.5938582	4.5604777	5.5745859	4.7152143	3.1958475	2.7937562	1.5302567	2.0773504	1.7415817	2.9831634	2	0	2	0	1.2648042	1.0713906	0.94384623	0.77186263	6	5	84.676659	11.882461	28.339855	5.2541871	40.22583	-12.142561	40.754166	-7.1354923	0.000209652	7.66E-05	0	0	2.51E+08	1.76E+12	-6.5535421	-1.5653607	2.51E+08	1.76E+12	-20.836882	-13.181899	1.3145007	4.1367579	10.810195	15.999376	14.267927	9.6269312	0.52833647	5.0070691	-0.79077744	-0.80815661	-0.45987651	-0.44099873	0.20419729	0.11981144	2.2362881	2.0233982	-0.93982822	-1.3344121	-0.58208936	-0.31003183	0.06112713	0.18864295	2.1189663	2.1306241	-0.52164072	-0.40645686	-0.27547947	-0.22021709	0.24744362	0.22727992	2.4318523	2.3249345	0.086345121	0.018886067	6.2228479	3.1770711	10.283262	7.2799649	2.6371441	1.1760571	-1.162369	0.36359277	-1.2045313	0.62380129	0.17346713	-1.1724628	0	0	2.2486045	4.4804263	3.7691567	3.7950916	-0.3312684	-0.98924792	7.3029218	5.0361872	9.9075994	14	1.9227129	1.061231	5.4272466	2.7022099	10.083333	8.1000004	3.8062284	3.4082839	1.8595041	1.9911112	8.6589355	5.2554688	3.2191904	2.0894046	1.5539644	1.1643749	2.322897	1.09808	6	3	4	3	0	0	-1.253	0.90899998	0.40355	-1.07516	1.9420129	1.8446927	-64900.199	-42564.742	-292748.22	-184861.63	-249.86758	-66.260918	-9.5278902	-9.1402903	9.5278902	9.1402903	-0.51577997	-0.21468	3.5380616	3.7460229	0	0.30403087	0.35185105	0.75833136	0.68967968	5	6	1	1	2	1	0	0	2.0448661	1.1003499	-2.0448661	-1.1003499	0.15636043	0.26604795	0.19187789	0.29758841	0	6.6995511	32.012836	19.270084	18.268377	17.238026	8.458519	0	41.296692	10.324173	0	14.708499	14.708499	0	0	24.509808	0	24.509808	0	0	0	0	0	16.070677	13.566921	31.070162	14.418659	0.36284682	0.63497496	0.29119816	0.53017259	0.29119816	0.19267774	0.63715321	0.36502501	0.70880181	0.46982741	0.34595501	0.17234728	58.739735	92.22728	47.140839	77.005196	47.140839	27.98558	103.14603	53.018253	114.74493	68.240334	56.005188	25.032671	0.5	0.40000001	1	0.66666669	1.3534585	1.567044	-59869.68	-38905.734	-288439.88	-180499.42	-233.77657	-67.67437	-9.4807596	-8.8607302	9.4807596	8.8607302	-0.35505	-0.31031001	1086.2043	637.51495	320.25378	219.74718	798.79553	430.73666	1053.3595	624.54602	513.74237	270.51535	452.36594	351.68195	120.09608	15.31763	161.88576	145.24553	161.88576	145.24553	3	3	0	0	2.4833992	2.1560869	1	1	0.58333331	0.69999999	-1.4074	0.96700001	50.770454	32.897186	7.7454643	7.7454643	47.799404	0	71.696709	25.385227	0	27.047791	10.486856	0	0	0	0	70.572739	0	0	0	2.7567475	3.52562	3.7813699	34.862103	23.862217	50.770454	0	50.770454	25.385227	23.424154	3.185575	0	2.7567475	0	103.46992	28.671722	7.7454643	0	0	2.2843928	1.9412261	1.2675908	1.6122683	0.67125833	0.26677608	107.22	63.32	0.65002245	0.72192812	4.5849624	4.321928	2.3822954	2.1508632	6.878418	6.3392239	161.88576	145.24553	186.60243	177.67151	139.25	128	174.07262	152.8701	13.566921	0	0	17.742489	55.892551	72.142067	17.212255	14.708499	67.834602	44.876331	1.5037235	4.5642428	0.034120392	0.1270265	3.1175654	3.0349832	2.866082	2.4157138	2.1995239	1.4106352	1.2295634	0.73106235	0.70091075	0.38597935	0.35531318	0.11208623	0.11602239	0.003856244	0.028843053	0	261.125	381.5	145.75	213.125	100.625	156.25	78.75	133.625	58.5	114.875	42.875	93	29.5	49.5	17	21.625	0.5	0.5	1	1.8708287	0.5	1.6583124	5.1234756	0.5	5.0497522	0.5	0.5	0.70710677	-2.1731808	-2.1963334	-2.1653619	-2.1713998	-2.1514442	-2.1259847	-8.1708202	-5.2711887	-7.1400108	-5.0976734	-7.037508	-5.0094485	1.2019773	1.1555315	296.25	150	412.875	182.75	317.125	131.5	145.875	60.5	70.75	25.75	30.875	7.375	10.125	0.375	2.875	0	0.73664594	0.2032	0.3984127	0.061739944	0.75805932	1.4094908	0.67243654	1.2912601	0.710922	1.4732922	0.82510132	1.7919354	1.0717442	2.0148771	1.4806904	1.9865204	1.8366988	1.0077485	1.9375224	0.26915452	0.29023364	0.61110789	0.40335649	1.5868884	0.59403473	2.2980375	0.67416459	2.7796276	0.89579773	3.0924757	1.23636	3.7266517	2.0253711	4.9489498	3.3292043	0	1.2300291	1.2451557	297.14743	270.54849	365.5	336.875	865.625	713.125	638.625	425.5	374.5	210.625	160.5	82.625	74.125	31.75	31.375	8.25	10.125	0.375	2.875	0	569.375	563.125	225.75	242.75	57.375	79.125	14.625	22.125	3.375	6	0.5	0.875	0	0	176.12399	137.138	188	114	17	12	58	46
L-Ascorbic acid	3-aminobenzoic acid	No	OP	O=C1C(O)=C(O)C(C(O)CO)O1	O=C(O)c1cc(N)ccc1	0.96047229	2.8235953	-64592.992	-42450.945	-294290.59	-182610.55	-237.87376	-69.129768	-9.5547304	-8.8744297	9.5547304	8.8744297	-0.44292	-0.37266001	20.706345	19.691551	333.16336	307.95233	333.16336	307.95233	0	1	0	1	2	0	3	0	5	2	0	6	20	17	4	3	9	5	12	10	5	6	31.419012	28.183899	1.5709506	1.6578765	6	7	0	0	0	8	7	0	0	1	6	2	0	0	0	2.5964684	2.3725212	-2.5009716	-2.2243841	-0.69562441	-0.60842574	0.74367368	0.6635344	2.6227434	2.194077	-2.6801896	-2.3323245	-0.82934767	-0.52041966	0.55678648	0.7329824	2.4504216	2.3085787	-2.3007514	-1.8851075	-0.57124507	-0.44178835	0.82933503	0.80050927	2.8135939	2.5197377	11.619656	7.950449	2	1	0.16666667	0.1	0	6	20	17	2	1	12	10	5	2	2	1	0.16666667	0.1	18	10	0	0	9.3009653	7.5604777	5.9671583	5.2422132	3.3618073	3.809401	3.5938582	4.5604777	5.5745859	4.6983771	3.1958475	2.7877734	1.5302567	2.0713673	1.7415817	2.9663265	2	0	2	0	1.2648042	1.0630852	0.94384623	0.77186263	6	5	84.676659	-3.5188699	28.339855	5.1283588	40.22583	-25.130825	40.754166	-19.734068	0.000209652	-1.07E-14	0	0	2.51E+08	3.93E+11	-6.5535421	-2.1319139	2.51E+08	3.93E+11	-20.836882	-13.772816	1.3145007	3.9759228	10.810195	13.154058	14.267927	7.1109176	0.52833647	5.3967566	-0.79077744	-0.81248587	-0.45987651	-0.45185375	0.20419729	0.13860972	2.2362881	2.0153043	-0.93982822	-1.334286	-0.58208936	-0.35029814	0.06112713	0.19603482	2.1189663	2.1265452	-0.52164072	-0.40850979	-0.27547947	-0.2271615	0.24744362	0.23892207	2.4318523	2.3171277	0.086345121	0	6.2228479	3.269845	10.283262	6.923811	2.6371441	1.3208628	-1.162369	0.40784252	-1.2045313	0.67444617	0.17346713	-1.1955163	0	0	2.2486045	4.4573636	3.7691567	3.7919948	-0.3312684	-0.99421871	7.3029218	4.7645416	9.9075994	14	1.9227129	1.0361959	5.4272466	3.0721152	10.083333	8.1000004	3.8062284	3.4082839	1.8595041	2.2857144	8.6589355	5.2554688	3.2191904	2.0894046	1.5539644	1.336655	2.322897	1.09808	6	3	4	3	0	0	-1.253	0.94800001	0.40355	-1.07516	1.9420129	1.6595087	-64900.199	-42565.363	-292748.22	-181809.77	-249.86758	-66.88147	-9.5278902	-9.0825996	9.5278902	9.0825996	-0.51577997	-0.25091001	3.5380616	3.7422845	0	0.30403087	0.25764006	0.75833136	0.74235994	5	6	1	1	2	1	0	0	2.0448661	1.0728149	-2.0448661	-1.0728149	0.15636043	0.27151474	0.19187789	0.30526143	0	8.9080906	32.012836	17.061544	18.268377	17.238026	8.458519	0	41.296692	10.324173	0	14.708499	14.708499	0	0	36.764713	0	12.254904	0	0	0	0	0	16.070677	13.566921	31.070162	14.418659	0.36284682	0.63497496	0.29119816	0.53017259	0.29119816	0.19267774	0.63715321	0.36502501	0.70880181	0.46982741	0.34595501	0.17234728	58.739735	92.22728	47.140839	77.005196	47.140839	27.98558	103.14603	53.018253	114.74493	68.240334	56.005188	25.032671	0.5	0.40000001	1	0.66666669	1.3534585	2.4577556	-59869.68	-38906.242	-288439.88	-177505.06	-233.77657	-68.182098	-9.4807596	-8.90376	9.4807596	8.90376	-0.35505	-0.47222999	1086.2043	726.69794	320.25378	187.2265	798.79553	539.47144	1053.3595	726.69794	513.74237	211.38631	452.36594	515.31165	120.09608	0	161.88576	145.24553	161.88576	145.24553	3	3	0	0	2.4833992	2.3019617	1	1	0.58333331	0	-1.4074	0.96700001	50.770454	32.897186	7.7454643	7.7454643	47.799404	0	71.696709	25.385227	0	27.047791	10.486856	0	0	0	0	70.572739	0	0	0	2.7567475	3.52562	3.7813699	34.862103	23.862217	50.770454	0	50.770454	25.385227	23.424154	3.185575	0	2.7567475	0	103.46992	28.671722	7.7454643	0	0	2.2843928	2.1958089	1.2675908	1.4683417	0.67125833	0	107.22	63.32	0.65002245	0.72192812	4.5849624	4.321928	2.3822954	2.2245147	6.878418	6.3255587	161.88576	145.24553	186.60243	177.67151	139.25	129	174.07262	156.02254	13.566921	0	0	17.742489	55.892551	72.142067	17.212255	14.708499	67.834602	44.876331	1.5037235	3.5392623	0.034120392	0.1304931	3.1175654	3.0948782	2.866082	2.6385663	2.1995239	1.6105855	1.2295634	0.72747195	0.70091075	0.33414441	0.35531318	0.088530593	0.11602239	0.007518175	0.028843053	0	261.125	387.375	145.75	222	100.625	156.75	78.75	130.75	58.5	111.5	42.875	90.375	29.5	60.875	17	34.5	0.5	0.5	1	6.5	0.5	6.5192022	5.1234756	1.118034	5.0497522	0.5	0.5	1.2247449	-2.1731808	-2.1110818	-2.1653619	-2.084789	-2.1514442	-2.0673547	-8.1708202	-5.3455315	-7.1400108	-5.1439247	-7.037508	-5.1188793	1.2019773	1.1644319	296.25	161.375	412.875	195.375	317.125	140.375	145.875	53	70.75	20.375	30.875	6	10.125	0.625	2.875	0	0.73664594	0.18181819	0.3984127	0.052581262	0.75805932	1.0307541	0.67243654	0.97279978	0.710922	1.031307	0.82510132	1.2106674	1.0717442	1.3224846	1.4806904	1.2855564	1.8366988	0.8422876	1.9375224	0.79268152	0.29023364	0.50145614	0.40335649	1.0152763	0.59403473	1.606954	0.67416459	2.1374953	0.89579773	2.5181036	1.23636	3.5447412	2.0253711	5.3354154	3.3292043	0	1.2300291	1.2380788	297.14743	273.71036	365.5	338.875	865.625	758.625	638.625	464.875	374.5	224.125	160.5	79.875	74.125	28.5	31.375	6.875	10.125	0.625	2.875	0	569.375	597.25	225.75	269.5	57.375	83.75	14.625	26.875	3.375	8.125	0.5	0.875	0	0	176.12399	137.138	188	117	17	11	58	46
L-Ascorbic acid	4-aminobenzoic acid	No	OP	O=C1C(O)=C(O)C(C(O)CO)O1	O=C(O)c1ccc(N)cc1	0.96047229	4.0504847	-64592.992	-42452.867	-294290.59	-181920.14	-237.87376	-70.638008	-9.5547304	-8.9059801	9.5547304	8.9059801	-0.44292	-0.25279999	20.706345	19.691551	333.16336	308.88821	333.16336	308.88821	0	1	0	1	2	0	3	0	5	2	0	6	20	17	4	3	9	5	12	10	5	6	31.419012	28.183899	1.5709506	1.6578765	6	7	0	0	0	8	7	0	0	1	6	2	0	0	0	2.5964684	2.3101141	-2.5009716	-2.223964	-0.69562441	-0.62573951	0.74367368	0.67825997	2.6227434	2.1908302	-2.6801896	-2.3297117	-0.82934767	-0.52494848	0.55678648	0.75860375	2.4504216	2.308213	-2.3007514	-1.8840221	-0.57124507	-0.46451047	0.82933503	0.82201415	2.8135939	2.5166364	11.619656	7.950449	2	1	0.16666667	0.1	0	6	20	17	2	1	12	10	5	2	2	1	0.16666667	0.1	18	10	0	0	9.3009653	7.5604777	5.9671583	5.2422132	3.3618073	3.809401	3.5938582	4.5604777	5.5745859	4.6983771	3.1958475	2.7877734	1.5302567	2.0713673	1.7415817	2.9663265	2	0	2	0	1.2648042	1.045857	0.94384623	0.77186263	6	6	84.676659	0.019747263	28.339855	5.1323423	40.22583	-21.753401	40.754166	-16.358482	0.000209652	-1.91E-14	0	0	2.51E+08	2.09E+12	-6.5535421	-2.5087388	2.51E+08	2.09E+12	-20.836882	-13.870193	1.3145007	3.9932096	10.810195	12.997119	14.267927	7.2526774	0.52833647	5.3949175	-0.79077744	-0.81289911	-0.45987651	-0.45636684	0.20419729	0.13205342	2.2362881	2.0114808	-0.93982822	-1.3342681	-0.58208936	-0.32696947	0.06112713	0.19589595	2.1189663	2.1242905	-0.52164072	-0.40779942	-0.27547947	-0.23028746	0.24744362	0.2393512	2.4318523	2.3133037	0.086345121	0	6.2228479	3.2420282	10.283262	7.2391391	2.6371441	1.4276567	-1.162369	0.33934745	-1.2045313	0.60905409	0.17346713	-1.1538885	0	0	2.2486045	4.4764018	3.7691567	3.7945511	-0.3312684	-0.98533946	7.3029218	5.172564	9.9075994	14	1.9227129	1.0794569	5.4272466	2.5173626	10.083333	8.1000004	3.8062284	3.4082839	1.8595041	2.2857144	8.6589355	5.2554688	3.2191904	2.0894046	1.5539644	1.336655	2.322897	1.09808	6	3	4	3	0	0	-1.253	0.91100001	0.40355	-1.07516	1.9420129	3.0173845	-64900.199	-42564.711	-292748.22	-181238.53	-249.86758	-66.230087	-9.5278902	-9.1469202	9.5278902	9.1469202	-0.51577997	-0.47637001	3.5380616	3.7422845	1	0.30403087	0.17291833	0.75833136	0.82708168	5	6	1	1	2	1	0	0	2.0448661	1.0707543	-2.0448661	-1.0707543	0.15636043	0.27199236	0.19187789	0.30584934	0	8.9080906	32.012836	17.061544	18.268377	17.238026	8.458519	0	41.296692	10.324173	0	14.708499	14.708499	0	0	49.019615	0	0	0	0	0	0	0	16.070677	13.566921	31.070162	14.418659	0.36284682	0.63497496	0.29119816	0.53017259	0.29119816	0.19267774	0.63715321	0.36502501	0.70880181	0.46982741	0.34595501	0.17234728	58.739735	92.22728	47.140839	77.005196	47.140839	27.98558	103.14603	53.018253	114.74493	68.240334	56.005188	25.032671	0.5	0.5	1	1	1.3534585	3.2461085	-59869.68	-38907.234	-288439.88	-176835.44	-233.77657	-69.177269	-9.4807596	-8.9711599	9.4807596	8.9711599	-0.35505	-0.45027	1086.2043	770.69543	320.25378	133.26738	798.79553	637.42804	1053.3595	770.69543	513.74237	234.86349	452.36594	535.83197	120.09608	0	161.88576	145.24553	161.88576	145.24553	3	3	0	0	2.4833992	2.3706229	1	1	0.58333331	0.69999999	-1.4074	0.96700001	50.770454	32.897186	7.7454643	7.7454643	47.799404	0	71.696709	25.385227	0	27.047791	10.486856	0	0	0	0	70.572739	0	0	0	2.7567475	3.52562	3.7813699	34.862103	23.862217	50.770454	0	50.770454	25.385227	23.424154	3.185575	0	2.7567475	0	103.46992	28.671722	7.7454643	0	0	2.2843928	2.3353014	1.2675908	1.3196912	0.67125833	0	107.22	63.32	0.65002245	0.72192812	4.5849624	4.321928	2.3822954	2.3442218	6.878418	6.3056221	161.88576	145.24553	186.60243	177.67151	139.25	131.125	174.07262	155.002	13.566921	0	0	17.742489	55.892551	72.142067	17.212255	14.708499	67.834602	44.876331	1.5037235	2.3384914	0.034120392	0.150443	3.1175654	3.1309018	2.866082	2.8100748	2.1995239	1.6948563	1.2295634	0.69907188	0.70091075	0.2994253	0.35531318	0.047826093	0.11602239	0.005983073	0.028843053	0	261.125	383.625	145.75	223	100.625	158.25	78.75	128.125	58.5	103.25	42.875	85.625	29.5	60.75	17	36.5	0.5	0.5	1	6.5192022	0.5	6.5	5.1234756	1	5.0497522	1.118034	0.5	0.5	-2.1731808	-2.0921612	-2.1653619	-2.0799642	-2.1514442	-2.0517123	-8.1708202	-5.3155527	-7.1400108	-5.2474322	-7.037508	-5.1388597	1.2019773	1.1727194	296.25	165.875	412.875	216.5	317.125	146.125	145.875	46.875	70.75	17	30.875	2.25	10.125	0.625	2.875	0	0.73664594	0.16192733	0.3984127	0.027317073	0.75805932	0.69692993	0.67243654	0.73060381	0.710922	0.748124	0.82510132	0.79286695	1.0717442	0.80904996	1.4806904	0.83284754	1.8366988	0.77597016	1.9375224	0.7875818	0.29023364	0.17122865	0.40335649	0.14983687	0.59403473	0.59652144	0.67416459	1.2198519	0.89579773	1.5963459	1.23636	3.8181264	2.0253711	5.6351671	3.3292043	0	1.2300291	1.2235585	297.14743	273.07642	365.5	334.125	865.625	771.875	638.625	490.125	374.5	226.875	160.5	73.25	74.125	25.625	31.375	3.5	10.125	0.625	2.875	0	569.375	606	225.75	273.625	57.375	80.75	14.625	26.375	3.375	8.625	0.5	1.25	0	0	176.12399	137.138	188	120	17	11	58	46
L-Ascorbic acid	2-methoxybenzoic acid	No	OP	O=C1C(O)=C(O)C(C(O)CO)O1	O=C(O)c1c(OC)cccc1	0.96047229	3.1574333	-64592.992	-48324.402	-294290.59	-221177.33	-237.87376	-102.34621	-9.5547304	-9.3670101	9.5547304	9.3670101	-0.44292	-0.38256001	20.706345	21.820345	333.16336	327.28217	333.16336	327.28217	0	1	0	1	2	0	3	0	5	3	0	6	20	19	4	2	9	5	12	11	5	7	31.419012	27.955736	1.5709506	1.4713545	6	8	0	0	0	8	8	0	0	0	6	3	0	0	0	2.5964684	2.4881821	-2.5009716	-2.2511232	-0.69562441	-0.62891197	0.74367368	0.63345999	2.6227434	2.2366581	-2.6801896	-2.2597575	-0.82934767	-0.55017483	0.55678648	0.73633301	2.4504216	2.3484578	-2.3007514	-1.9703829	-0.57124507	-0.44316489	0.82933503	0.81056511	2.8135939	2.5265718	11.619656	11.619656	2	2	0.16666667	0.18181819	0	6	20	19	2	1	12	11	5	2	2	2	0.16666667	0.18181819	18	12	0	0	9.3009653	8.2675848	5.9671583	6.0731111	3.3618073	4.809401	3.5938582	5.5604777	5.5745859	5.2532187	3.1958475	3.1174536	1.5302567	2.0773504	1.7415817	2.9831634	2	0	2	0	1.2648042	1.063979	0.94384623	0.76807731	6	5	84.676659	23.69462	28.339855	5.4289856	40.22583	-6.9940023	40.754166	7.835784	0.000209652	3.23E-14	0	0	2.51E+08	3.05E+09	-6.5535421	-4.1448755	2.51E+08	3.05E+09	-20.836882	-12.710287	1.3145007	3.426358	10.810195	20.13913	14.267927	7.0034924	0.52833647	14.829786	-0.79077744	-0.78573012	-0.45987651	-0.45487303	0.20419729	0.062414531	2.2362881	2.0656576	-0.93982822	-0.88776058	-0.58208936	-0.34250471	0.06112713	0.15613264	2.1189663	2.1825528	-0.52164072	-0.48360059	-0.27547947	-0.21768676	0.24744362	0.17267431	2.4318523	2.3459651	0.086345121	0.019303005	6.2228479	3.1315875	10.283262	5.8998499	2.6371441	3.0536287	-1.162369	1.0414505	-1.2045313	1.3450027	0.17346713	-1.6396352	0	0	2.2486045	4.4173875	3.7691567	4.089179	-0.3312684	-0.99641997	7.3029218	4.5554442	9.9075994	14	1.9227129	1.0240217	5.4272466	3.3578286	10.083333	9.090909	3.8062284	4.1326532	1.8595041	2.2145329	8.6589355	6.5231295	3.2191904	2.8546913	1.5539644	1.4780163	2.322897	1.6928656	6	3	4	1	0	0	-1.253	1.5369999	0.40355	-1.40466	1.9420129	2.7926965	-64900.199	-48481.934	-292748.22	-220130.25	-249.86758	-101.58044	-9.5278902	-9.2286301	9.5278902	9.2286301	-0.51577997	-0.48047	3.5380616	4.0857267	0	0.30403087	0.44416329	0.75833136	0.56017053	5	6	1	1	2	2	0	0	2.0448661	1.1313336	-2.0448661	-1.1313336	0.15636043	0.25964084	0.19187789	0.30683586	0	24.997658	32.012836	40.524761	18.268377	0	8.458519	0	41.296692	10.324173	0	14.708499	14.708499	0	0	24.509808	0	24.509808	0	0	0	0	0	16.070677	13.566921	31.070162	10.271297	0.36284682	0.7009362	0.29119816	0.44585112	0.29119816	0.14587718	0.63715321	0.2990638	0.70880181	0.55414891	0.34595501	0.1531866	58.739735	114.54204	47.140839	72.857834	47.140839	23.838217	103.14603	48.870888	114.74493	90.555092	56.005188	25.032671	0.5	0.40000001	1	0.66666669	1.3534585	2.856827	-59869.68	-45012.008	-288439.88	-216300.42	-233.77657	-100.15726	-9.4807596	-9.4291296	9.4807596	9.4291296	-0.35505	-0.45504001	1086.2043	791.20441	320.25378	350.66409	798.79553	442.25107	1053.3595	789.49365	513.74237	415.52991	452.36594	373.84937	120.09608	1.8251319	161.88576	163.41292	161.88576	163.41292	3	3	0	0	2.4833992	2.2803936	1	1	0.58333331	0.72727275	-1.4074	1.3934	50.770454	10.999887	7.7454643	7.7454643	47.799404	0	71.696709	25.385227	0	27.047791	10.486856	35.383869	0	0	0	70.572739	0	0	0	5.2434282	3.52562	3.9953301	34.862103	23.862217	50.770454	10.999887	50.770454	25.385227	23.424154	8.4290028	0	0	0	70.572739	28.671722	7.7454643	0	35.383869	2.2843928	2.0663366	1.2675908	1.7645204	0.67125833	0.28708699	107.22	46.529999	0.65002245	0.68403846	4.5849624	4.4594316	2.3822954	2.2482128	6.878418	6.6247077	161.88576	163.41292	186.60243	198.09073	139.25	143	174.07262	167.94308	13.566921	2.503756	0	0	55.892551	109.55946	17.212255	14.708499	67.834602	29.637598	1.5037235	5.1111073	0.034120392	0.23003766	3.1175654	2.86061	2.866082	2.0033534	2.1995239	1.1049311	1.2295634	0.47816193	0.70091075	0.23604259	0.35531318	0.089371555	0.11602239	0.009937301	0.028843053	0	261.125	464.25	145.75	261.25	100.625	199.75	78.75	179.25	58.5	160.375	42.875	122	29.5	64.25	17	31.75	0.5	0.5	1	2	0.5	1.5	5.1234756	0.5	5.0497522	0.70710677	0.5	1.118034	-2.1731808	-2.1626208	-2.1653619	-2.1466377	-2.1514442	-2.1210837	-8.1708202	-5.4193163	-7.1400108	-5.3647571	-7.037508	-5.3303561	1.2019773	1.1698717	296.25	170.875	412.875	198.875	317.125	141.75	145.875	54.875	70.75	21.375	30.875	7.75	10.125	0.75	2.875	0	0.73664594	0.11138923	0.3984127	0.043235704	0.75805932	1.1539232	0.67243654	1.1115481	0.710922	1.2038478	0.82510132	1.4218197	1.0717442	1.6339142	1.4806904	1.7205881	1.8366988	1.1415124	1.9375224	0.51193792	0.29023364	0.57301962	0.40335649	1.9471911	0.59403473	3.0087571	0.67416459	3.6416967	0.89579773	3.9495811	1.23636	4.3131318	2.0253711	5.1684556	3.3292043	0	1.2300291	1.2708062	297.14743	292.4325	365.5	371.625	865.625	679.375	638.625	343.25	374.5	160.625	160.5	58.375	74.125	22.25	31.375	7.75	10.125	0.75	2.875	0	569.375	508.5	225.75	144.375	57.375	18.875	14.625	3.5	3.375	0.875	0.5	0	0	0	176.12399	152.149	188	150	17	14	58	50
L-Ascorbic acid	3-methoxybenzoic acid	No	OP	O=C1C(O)=C(O)C(C(O)CO)O1	O=C(O)c1cc(OC)ccc1	0.96047229	2.1607454	-64592.992	-48327.379	-294290.59	-217159.03	-237.87376	-105.00012	-9.5547304	-9.3951397	9.5547304	9.3951397	-0.44292	-0.50316	20.706345	21.820345	333.16336	332.83936	333.16336	332.83936	0	1	0	1	2	0	3	0	5	3	0	6	20	19	4	2	9	5	12	11	5	7	31.419012	27.955736	1.5709506	1.4713545	6	8	0	0	0	8	8	0	0	0	6	3	0	0	0	2.5964684	2.3716021	-2.5009716	-2.2502959	-0.69562441	-0.62943429	0.74367368	0.64335066	2.6227434	2.2220354	-2.6801896	-2.2509913	-0.82934767	-0.55103028	0.55678648	0.71053165	2.4504216	2.3467748	-2.3007514	-1.9672123	-0.57124507	-0.42657	0.82933503	0.80596524	2.8135939	2.5173752	11.619656	11.619656	2	2	0.16666667	0.18181819	0	6	20	19	2	1	12	11	5	2	2	2	0.16666667	0.18181819	18	12	0	0	9.3009653	8.2675848	5.9671583	6.0731111	3.3618073	4.809401	3.5938582	5.5604777	5.5745859	5.236382	3.1958475	3.1114707	1.5302567	2.0713673	1.7415817	2.9663265	2	0	2	0	1.2648042	1.0630498	0.94384623	0.76807731	6	6	84.676659	12.824686	28.339855	5.3133817	40.22583	-15.592318	40.754166	-3.8112648	0.000209652	0.000249591	0	0	2.51E+08	5.04E+11	-6.5535421	-4.885263	2.51E+08	5.04E+11	-20.836882	-9.6909275	1.3145007	3.3902967	10.810195	16.627472	14.267927	7.932023	0.52833647	11.781053	-0.79077744	-0.78871047	-0.45987651	-0.46836436	0.20419729	0.071942084	2.2362881	2.054704	-0.93982822	-0.88700759	-0.58208936	-0.39612186	0.06112713	0.15877338	2.1189663	2.1763473	-0.52164072	-0.48330703	-0.27547947	-0.21785948	0.24744362	0.18108861	2.4318523	2.3372076	0.086345121	0.019178271	6.2228479	3.2094586	10.283262	5.9829812	2.6371441	3.1417384	-1.162369	1.0063033	-1.2045313	1.2851322	0.17346713	-1.5992471	0	0	2.2486045	4.400394	3.7691567	4.0868974	-0.3312684	-0.99604809	7.3029218	4.5985265	9.9075994	14	1.9227129	1.0261482	5.4272466	3.2989113	10.083333	9.090909	3.8062284	4.1326532	1.8595041	2.5	8.6589355	6.5231295	3.2191904	2.8546913	1.5539644	1.6685418	2.322897	1.6928656	6	3	4	1	0	0	-1.253	1.576	0.40355	-1.40466	1.9420129	2.1354787	-64900.199	-48484.105	-292748.22	-215672.8	-249.86758	-103.76401	-9.5278902	-9.2091799	9.5278902	9.2091799	-0.51577997	-0.56172001	3.5380616	4.0819883	0	0.30403087	0.31464759	0.75833136	0.68898523	5	6	1	1	2	2	0	0	2.0448661	1.0925919	-2.0448661	-1.0925919	0.15636043	0.26662898	0.19187789	0.31840932	0	27.206198	32.012836	38.316223	18.268377	0	8.458519	0	41.296692	10.324173	0	14.708499	14.708499	0	0	36.764713	0	12.254904	0	0	0	0	0	16.070677	13.566921	31.070162	10.271297	0.36284682	0.7009362	0.29119816	0.44585112	0.29119816	0.14587718	0.63715321	0.2990638	0.70880181	0.55414891	0.34595501	0.1531866	58.739735	114.54204	47.140839	72.857834	47.140839	23.838217	103.14603	48.870888	114.74493	90.555092	56.005188	25.032671	0.5	0.5	1	1	1.3534585	2.1592958	-59869.68	-45015.559	-288439.88	-212287.98	-233.77657	-103.70963	-9.4807596	-9.4424	9.4807596	9.4424	-0.35505	-0.53454	1086.2043	893.9718	320.25378	280.77606	798.79553	614.81659	1053.3595	892.35095	513.74237	292.03146	452.36594	600.23785	120.09608	1.7024596	161.88576	163.41292	161.88576	163.41292	3	3	0	0	2.4833992	2.4239707	1	1	0.58333331	0.090909094	-1.4074	1.3934	50.770454	10.999887	7.7454643	7.7454643	47.799404	0	71.696709	25.385227	0	27.047791	10.486856	35.383869	0	0	0	70.572739	0	0	0	5.2434282	3.52562	3.9953301	34.862103	23.862217	50.770454	10.999887	50.770454	25.385227	23.424154	8.4290028	0	0	0	70.572739	28.671722	7.7454643	0	35.383869	2.2843928	2.067975	1.2675908	1.7646123	0.67125833	0.28638485	107.22	46.529999	0.65002245	0.68403846	4.5849624	4.4594316	2.3822954	2.4086046	6.878418	6.6027679	161.88576	163.41292	186.60243	198.09073	139.25	143.125	174.07262	169.26813	13.566921	2.503756	0	0	55.892551	109.55946	17.212255	14.708499	67.834602	29.637598	1.5037235	4.6526527	0.034120392	0.24250837	3.1175654	2.9091244	2.866082	2.2161102	2.1995239	1.3343885	1.2295634	0.53487939	0.70091075	0.20117687	0.35531318	0.053149614	0.11602239	0.002084447	0.028843053	0	261.125	423.875	145.75	243.25	100.625	182.875	78.75	156.125	58.5	125.75	42.875	93	29.5	51.5	17	28.5	0.5	6.5192022	1	0.5	0.5	6.5	5.1234756	0.5	5.0497522	0.70710677	0.5	0.86602539	-2.1731808	-2.1148362	-2.1653619	-2.1107414	-2.1514442	-2.1074567	-8.1708202	-5.2262897	-7.1400108	-5.2119718	-7.037508	-4.9579058	1.2019773	1.1783911	296.25	196.75	412.875	261.125	317.125	170.75	145.875	56.25	70.75	17.25	30.875	4.5	10.125	0.25	2.875	0	0.73664594	0.099111415	0.3984127	0.028823059	0.75805932	0.71256977	0.67243654	0.6711812	0.710922	0.85984683	0.82510132	0.99331605	1.0717442	1.0828745	1.4806904	0.97747338	1.8366988	0.56085849	1.9375224	0.28942308	0.29023364	0.50524002	0.40335649	1.1552228	0.59403473	1.7107339	0.67416459	2.5303166	0.89579773	3.8264737	1.23636	5.054924	2.0253711	5.6704912	3.3292043	0	1.2300291	1.2664098	297.14743	296.80362	365.5	375.875	865.625	713	638.625	403.375	374.5	187.375	160.5	59.875	74.125	18.125	31.375	4.5	10.125	0.25	2.875	0	569.375	516.25	225.75	142.25	57.375	16.625	14.625	3.625	3.375	0.875	0.5	0	0	0	176.12399	152.149	188	156	17	13	58	50
L-Ascorbic acid	4-methoxybenzoic acid	No	OP	O=C1C(O)=C(O)C(C(O)CO)O1	O=C(O)c1ccc(OC)cc1	0.96047229	3.5508871	-64592.992	-48328.68	-294290.59	-215069.89	-237.87376	-106.62489	-9.5547304	-9.4773397	9.5547304	9.4773397	-0.44292	-0.40463999	20.706345	21.820345	333.16336	333.41901	333.16336	333.41901	0	1	0	1	2	0	3	0	5	3	0	6	20	19	4	2	9	5	12	11	5	7	31.419012	27.955736	1.5709506	1.4713545	6	8	0	0	0	8	8	0	0	0	6	3	0	0	0	2.5964684	2.2813592	-2.5009716	-2.2500479	-0.69562441	-0.63945007	0.74367368	0.65272903	2.6227434	2.2176831	-2.6801896	-2.2489605	-0.82934767	-0.53807992	0.55678648	0.69683492	2.4504216	2.3462913	-2.3007514	-1.9663763	-0.57124507	-0.41864678	0.82933503	0.80024457	2.8135939	2.5146284	11.619656	11.619656	2	2	0.16666667	0.18181819	0	6	20	19	2	1	12	11	5	2	2	2	0.16666667	0.18181819	18	12	0	0	9.3009653	8.2675848	5.9671583	6.0731111	3.3618073	4.809401	3.5938582	5.5604777	5.5745859	5.236382	3.1958475	3.1114707	1.5302567	2.0713673	1.7415817	2.9663265	2	0	2	0	1.2648042	1.0584278	0.94384623	0.76807731	6	7	84.676659	16.575975	28.339855	5.4562054	40.22583	-11.712344	40.754166	0.070090547	0.000209652	0.000192666	0	0	2.51E+08	1.32E+09	-6.5535421	-6.1862235	2.51E+08	1.32E+09	-20.836882	-9.4307775	1.3145007	3.3286722	10.810195	16.637571	14.267927	7.7208147	0.52833647	11.782434	-0.79077744	-0.78913039	-0.45987651	-0.45096987	0.20419729	0.083411135	2.2362881	2.0495265	-0.93982822	-0.88680965	-0.58208936	-0.34336516	0.06112713	0.16445385	2.1189663	2.1731272	-0.52164072	-0.48339725	-0.27547947	-0.21605732	0.24744362	0.19305076	2.4318523	2.3327622	0.086345121	0.012564219	6.2228479	3.2090039	10.283262	6.0659175	2.6371441	3.267777	-1.162369	0.97750384	-1.2045313	1.2700218	0.17346713	-1.586045	0	0	2.2486045	4.4141722	3.7691567	4.0887475	-0.3312684	-0.99350101	7.3029218	4.8156781	9.9075994	14	1.9227129	1.0399863	5.4272466	3.0023496	10.083333	9.090909	3.8062284	4.1326532	1.8595041	2.5	8.6589355	6.5231295	3.2191904	2.8546913	1.5539644	1.6685418	2.322897	1.6928656	6	3	4	1	0	0	-1.253	1.539	0.40355	-1.40466	1.9420129	3.3272574	-64900.199	-48485.883	-292748.22	-213863.75	-249.86758	-105.30401	-9.5278902	-9.2849903	9.5278902	9.2849903	-0.51577997	-0.49022999	3.5380616	4.0819883	0	0.30403087	0.14800239	0.75833136	0.85513669	5	6	1	1	2	2	0	0	2.0448661	1.0896252	-2.0448661	-1.0896252	0.15636043	0.26728249	0.19187789	0.31929502	0	27.206198	32.012836	38.316223	18.268377	0	8.458519	0	41.296692	10.324173	0	14.708499	14.708499	0	0	49.019615	0	0	0	0	0	0	0	16.070677	13.566921	31.070162	10.271297	0.36284682	0.7009362	0.29119816	0.44585112	0.29119816	0.14587718	0.63715321	0.2990638	0.70880181	0.55414891	0.34595501	0.1531866	58.739735	114.54204	47.140839	72.857834	47.140839	23.838217	103.14603	48.870888	114.74493	90.555092	56.005188	25.032671	0.5	0.42857143	1	0.75	1.3534585	3.3044326	-59869.68	-45016.66	-288439.88	-210358.31	-233.77657	-104.63957	-9.4807596	-9.5180998	9.4807596	9.5180998	-0.35505	-0.45664001	1086.2043	1021.3279	320.25378	150.92209	798.79553	872.00629	1053.3595	1019.7274	513.74237	251.43427	452.36594	768.27417	120.09608	1.6194813	161.88576	163.41292	161.88576	163.41292	3	4	0	0	2.4833992	2.5908844	1	1	0.58333331	0.72727275	-1.4074	1.3934	50.770454	10.999887	7.7454643	7.7454643	47.799404	0	71.696709	25.385227	0	27.047791	10.486856	35.383869	0	0	0	70.572739	0	0	0	5.2434282	3.52562	3.9953301	34.862103	23.862217	50.770454	10.999887	50.770454	25.385227	23.424154	8.4290028	0	0	0	70.572739	28.671722	7.7454643	0	35.383869	2.2843928	2.554352	1.2675908	1.3203362	0.67125833	0.28631788	107.22	46.529999	0.65002245	0.68403846	4.5849624	4.4594316	2.3822954	2.5410447	6.878418	6.5738969	161.88576	163.41292	186.60243	198.09073	139.25	143.75	174.07262	168.82259	13.566921	2.503756	0	0	55.892551	109.55946	17.212255	14.708499	67.834602	29.637598	1.5037235	5.2732921	0.034120392	0.23011217	3.1175654	2.9489603	2.866082	2.304764	2.1995239	1.3859372	1.2295634	0.54140872	0.70091075	0.19918504	0.35531318	0.055058561	0.11602239	0.002110697	0.028843053	0	261.125	426.75	145.75	246.25	100.625	185.25	78.75	157.5	58.5	131	42.875	95	29.5	59.75	17	34.375	0.5	6.5	1	0.5	0.5	6.5192022	5.1234756	0.5	5.0497522	1.118034	0.5	1.2247449	-2.1731808	-2.1016572	-2.1653619	-2.0780852	-2.1514442	-2.0722976	-8.1708202	-5.3577099	-7.1400108	-5.27703	-7.037508	-4.9581866	1.2019773	1.1770983	296.25	212.125	412.875	273.875	317.125	179.5	145.875	55.375	70.75	16.875	30.875	4.875	10.125	0.25	2.875	0	0.73664594	0.096491225	0.3984127	0.031746034	0.75805932	0.92673951	0.67243654	0.93176979	0.710922	1.1992441	0.82510132	1.4596764	1.0717442	1.7185616	1.4806904	1.2064549	1.8366988	0.53066885	1.9375224	0.41722259	0.29023364	0.61663437	0.40335649	1.4657971	0.59403473	2.1147196	0.67416459	3.1490932	0.89579773	4.119379	1.23636	5.5440536	2.0253711	5.786396	3.3292043	0	1.2300291	1.265407	297.14743	295.35953	365.5	373.75	865.625	733	638.625	425.375	374.5	194.5	160.5	59.5	74.125	17.875	31.375	5	10.125	0.25	2.875	0	569.375	520.875	225.75	151.5	57.375	15	14.625	4.125	3.375	1	0.5	0.125	0	0	176.12399	152.149	188	162	17	13	58	50
L-Ascorbic acid	2-methylbenzoic acid	Yes	OP	O=C1C(O)=C(O)C(C(O)CO)O1	O=C(O)c1c(C)cccc1	0.96047229	2.0754995	-64592.992	-40947.34	-294290.59	-183842.44	-237.87376	-74.286819	-9.5547304	-9.7182503	9.5547304	9.7182503	-0.44292	-0.42807001	20.706345	21.018345	333.16336	310.29349	333.16336	310.29349	0	1	0	1	2	0	3	0	5	2	0	6	20	18	4	2	9	4	12	10	5	7	31.419012	25.058651	1.5709506	1.3921472	6	8	0	0	0	8	8	0	0	0	6	2	0	0	0	2.5964684	2.4522195	-2.5009716	-2.2797725	-0.69562441	-0.56033242	0.74367368	0.61995232	2.6227434	2.2670164	-2.6801896	-2.1894598	-0.82934767	-0.46596941	0.55678648	0.70075631	2.4504216	2.3782842	-2.3007514	-1.9935818	-0.57124507	-0.41206786	0.82933503	0.75466013	2.8135939	2.5643148	11.619656	9.7036562	2	1	0.16666667	0.1	0	6	20	18	2	1	12	10	5	2	2	1	0.16666667	0.1	18	11	0	0	9.3009653	7.5604777	5.9671583	5.6648631	3.3618073	4.809401	3.5938582	5.5604777	5.5745859	4.7152143	3.1958475	3.0050812	1.5302567	2.5773504	1.7415817	3.5605135	2	0	2	0	1.2648042	1.0085185	0.94384623	0.72640705	6	5	84.676659	19.987438	28.339855	4.0141187	40.22583	-7.3988876	40.754166	6.5214858	0.000209652	2.79E-05	0	0	2.51E+08	3.45E+11	-6.5535421	-2.6635847	2.51E+08	3.45E+11	-20.836882	-8.4712286	1.3145007	3.1056345	10.810195	16.3368	14.267927	6.3461704	0.52833647	13.920373	-0.79077744	-0.75107515	-0.45987651	-0.3916522	0.20419729	0.089873739	2.2362881	2.0788174	-0.93982822	-0.85420024	-0.58208936	-0.27715388	0.06112713	0.16344237	2.1189663	2.1849043	-0.52164072	-0.47890645	-0.27547947	-0.20201433	0.24744362	0.19390401	2.4318523	2.3655367	0.086345121	0.024352735	6.2228479	2.2959795	10.283262	4.9241247	2.6371441	2.0987177	-1.162369	1.5691592	-1.2045313	1.8346711	0.17346713	-1.8587286	0	0	2.2486045	4.2130008	3.7691567	3.881639	-0.3312684	-0.99526489	7.3029218	4.6773944	9.9075994	14	1.9227129	1.0305265	5.4272466	3.191117	10.083333	8.1000004	3.8062284	3.4082839	1.8595041	1.9911112	8.6589355	5.5951948	3.2191904	2.2441437	1.5539644	1.2599444	2.322897	1.2556422	6	2	4	1	0	0	-1.253	1.8789999	0.40355	-1.8282	1.9420129	2.0656672	-64900.199	-41061.328	-292748.22	-182549.69	-249.86758	-70.775902	-9.5278902	-9.61905	9.5278902	9.61905	-0.51577997	-0.42188999	3.5380616	3.9064074	0	0.30403087	0.34902626	0.75833136	0.65637058	5	6	1	1	2	1	0	0	2.0448661	0.8926658	-2.0448661	-0.8926658	0.15636043	0.32653949	0.19187789	0.36685961	0	15.004698	32.012836	17.061544	18.268377	0	8.458519	0	41.296692	10.324173	0	14.708499	14.708499	0	0	33.211121	0	36.764713	0	0	0	0	0	16.070677	13.566921	31.070162	7.7675405	0.36284682	0.68757242	0.29119816	0.6152603	0.29119816	0.14375429	0.63715321	0.31242761	0.70880181	0.3847397	0.34595501	0.16867331	58.739735	102.04208	47.140839	91.310295	47.140839	21.334461	103.14603	46.367134	114.74493	57.098915	56.005188	25.032671	0.5	0.40000001	1	0.66666669	1.3534585	1.8891366	-59869.68	-38253.258	-288439.88	-179469.69	-233.77657	-73.368767	-9.4807596	-9.7938099	9.4807596	9.7938099	-0.35505	-0.37024	1086.2043	639.83118	320.25378	222.7169	798.79553	418.83618	1053.3595	638.10931	513.74237	279.03186	452.36594	359.04367	120.09608	1.7556747	161.88576	148.40921	161.88576	148.40921	3	3	0	0	2.4833992	2.1678233	1	1	0.58333331	0	-1.4074	1.69322	50.770454	0	7.7454643	7.7454643	47.799404	0	71.696709	25.385227	0	30.233366	10.486856	0	0	0	0	70.572739	0	0	0	33.326015	3.52562	3.8138299	34.862103	23.862217	50.770454	0	50.770454	25.385227	23.424154	6.37115	0	0	0	70.572739	28.671722	7.7454643	0	33.326015	2.2843928	1.8932508	1.2675908	1.6978197	0.67125833	0.29544866	107.22	37.299999	0.65002245	0.72192812	4.5849624	4.321928	2.3822954	2.1508632	6.878418	6.3392239	161.88576	148.40921	186.60243	187.42935	139.25	135	174.07262	157.06467	13.566921	0	0	0	55.892551	97.059509	17.212255	14.708499	67.834602	27.133842	1.5037235	5.5805168	0.034120392	0.35614181	3.1175654	2.9065828	2.866082	2.1691134	2.1995239	1.0694467	1.2295634	0.3900691	0.70091075	0.15779102	0.35531318	0.047549129	0.11602239	0.004625205	0.028843053	0	261.125	435.875	145.75	246	100.625	183.125	78.75	158.75	58.5	128.25	42.875	100.75	29.5	51.875	17	24.625	0.5	6.5954528	1	1.118034	0.5	6.5	5.1234756	0.5	5.0497522	0.70710677	0.5	0.5	-2.1731808	-2.0997777	-2.1653619	-2.0973504	-2.1514442	-2.0967	-8.1708202	-5.3786516	-7.1400108	-5.3726673	-7.037508	-5.1760702	1.2019773	1.1370149	296.25	156.375	412.875	206.625	317.125	118.625	145.875	37.875	70.75	13.375	30.875	4.125	10.125	0.5	2.875	0	0.73664594	0.079180889	0.3984127	0.026771653	0.75805932	1.176206	0.67243654	1.0688057	0.710922	1.1692849	0.82510132	1.4372983	1.0717442	1.7653873	1.4806904	1.8103273	1.8366988	0.85320377	1.9375224	0.083212785	0.29023364	0.55269569	0.40335649	1.9401083	0.59403473	3.12429	0.67416459	4.0044117	0.89579773	4.4140959	1.23636	5.0327959	2.0253711	4.9722948	3.3292043	0	1.2300291	1.2842474	297.14743	274.18784	365.5	352.125	865.625	636.875	638.625	327.375	374.5	135.25	160.5	41.625	74.125	14.5	31.375	4.25	10.125	0.5	2.875	0	569.375	480.5	225.75	120.75	57.375	16.625	14.625	3.75	3.375	1.125	0.5	0.125	0	0	176.12399	136.14999	188	114	17	12	58	46
L-Ascorbic acid	3-methylbenzoic acid	No	OP	O=C1C(O)=C(O)C(C(O)CO)O1	O=C(O)c1cc(C)ccc1	0.96047229	2.3457303	-64592.992	-40948.426	-294290.59	-180549.94	-237.87376	-75.372688	-9.5547304	-9.7344103	9.5547304	9.7344103	-0.44292	-0.41685	20.706345	21.018345	333.16336	317.61407	333.16336	317.61407	0	1	0	1	2	0	3	0	5	2	0	6	20	18	4	2	9	4	12	10	5	7	31.419012	25.058651	1.5709506	1.3921472	6	8	0	0	0	8	8	0	0	0	6	2	0	0	0	2.5964684	2.3725212	-2.5009716	-2.2788603	-0.69562441	-0.58781713	0.74367368	0.63755804	2.6227434	2.2490211	-2.6801896	-2.1679499	-0.82934767	-0.49177468	0.55678648	0.69904935	2.4504216	2.3768134	-2.3007514	-1.9890242	-0.57124507	-0.41819134	0.82933503	0.77312249	2.8135939	2.5513504	11.619656	9.7036562	2	1	0.16666667	0.1	0	6	20	18	2	1	12	10	5	2	2	1	0.16666667	0.1	18	11	0	0	9.3009653	7.5604777	5.9671583	5.6648631	3.3618073	4.809401	3.5938582	5.5604777	5.5745859	4.6983771	3.1958475	2.9990981	1.5302567	2.5713673	1.7415817	3.5436769	2	0	2	0	1.2648042	0.9928897	0.94384623	0.72640705	6	5	84.676659	7.792253	28.339855	3.9879444	40.22583	-11.523096	40.754166	-5.6796594	0.000209652	-1.23E-14	0	0	2.51E+08	8.05E+10	-6.5535421	-2.7728186	2.51E+08	8.05E+10	-20.836882	-9.4918451	1.3145007	3.0237281	10.810195	11.097814	14.267927	6.4602399	0.52833647	5.8434367	-0.79077744	-0.75899488	-0.45987651	-0.41007844	0.20419729	0.10367339	2.2362881	2.0669293	-0.93982822	-0.85414499	-0.58208936	-0.29831246	0.06112713	0.1732959	2.1189663	2.1786354	-0.52164072	-0.47910434	-0.27547947	-0.21368495	0.24744362	0.20724915	2.4318523	2.3551476	0.086345121	0.017204659	6.2228479	2.2947936	10.283262	4.9187646	2.6371441	2.0916965	-1.162369	1.5755579	-1.2045313	1.8365581	0.17346713	-1.85755	0	0	2.2486045	4.2130013	3.7691567	3.881639	-0.3312684	-0.99534577	7.3029218	4.6698728	9.9075994	14	1.9227129	1.03008	5.4272466	3.2013936	10.083333	8.1000004	3.8062284	3.4082839	1.8595041	2.2857144	8.6589355	5.5951948	3.2191904	2.2441437	1.5539644	1.4463648	2.322897	1.2556422	6	2	4	1	0	0	-1.253	1.918	0.40355	-1.8282	1.9420129	2.2537937	-64900.199	-41063.898	-292748.22	-179690.89	-249.86758	-73.346039	-9.5278902	-9.6451597	9.5278902	9.6451597	-0.51577997	-0.52237999	3.5380616	3.902669	0	0.30403087	0.26179397	0.75833136	0.74254757	5	6	1	1	2	1	0	0	2.0448661	0.89071107	-2.0448661	-0.89071107	0.15636043	0.32697934	0.19187789	0.36767191	0	15.004698	32.012836	17.061544	18.268377	0	8.458519	0	41.296692	10.324173	0	14.708499	14.708499	0	0	45.466026	0	24.509808	0	0	0	0	0	16.070677	13.566921	31.070162	7.7675405	0.36284682	0.68757242	0.29119816	0.6152603	0.29119816	0.14375429	0.63715321	0.31242761	0.70880181	0.3847397	0.34595501	0.16867331	58.739735	102.04208	47.140839	91.310295	47.140839	21.334461	103.14603	46.367134	114.74493	57.098915	56.005188	25.032671	0.5	0.40000001	1	0.66666669	1.3534585	2.2536807	-59869.68	-38255.441	-288439.88	-176494	-233.77657	-75.553513	-9.4807596	-9.8126602	9.4807596	9.8126602	-0.35505	-0.49136001	1086.2043	729.58112	320.25378	190.58623	798.79553	540.57526	1053.3595	728.00079	513.74237	212.19759	452.36594	515.80316	120.09608	1.5804119	161.88576	148.40921	161.88576	148.40921	3	3	0	0	2.4833992	2.3148773	1	1	0.58333331	0	-1.4074	1.69322	50.770454	0	7.7454643	7.7454643	47.799404	0	71.696709	25.385227	0	30.233366	10.486856	0	0	0	0	70.572739	0	0	0	33.326015	3.52562	3.8138299	34.862103	23.862217	50.770454	0	50.770454	25.385227	23.424154	6.37115	0	0	0	70.572739	28.671722	7.7454643	0	33.326015	2.2843928	2.249748	1.2675908	1.4591824	0.67125833	0.29509166	107.22	37.299999	0.65002245	0.72192812	4.5849624	4.321928	2.3822954	2.2245147	6.878418	6.3255587	161.88576	148.40921	186.60243	187.42935	139.25	137.125	174.07262	160.46295	13.566921	0	0	0	55.892551	97.059509	17.212255	14.708499	67.834602	27.133842	1.5037235	5.4185605	0.034120392	0.24381192	3.1175654	2.8977411	2.866082	2.0171468	2.1995239	1.1084774	1.2295634	0.46454155	0.70091075	0.19880664	0.35531318	0.048538003	0.11602239	0.005392788	0.028843053	0	261.125	426.125	145.75	243.125	100.625	188.125	78.75	166.625	58.5	148	42.875	105.625	29.5	55.625	17	28.5	0.5	0.5	1	6.5	0.5	6.5192022	5.1234756	1.118034	5.0497522	0.5	0.5	0.70710677	-2.1731808	-2.0585947	-2.1653619	-2.0443769	-2.1514442	-2.033746	-8.1708202	-5.2037349	-7.1400108	-5.1845617	-7.037508	-5.1748896	1.2019773	1.1645131	296.25	179	412.875	214.125	317.125	140.375	145.875	46.75	70.75	17.25	30.875	3.875	10.125	0.625	2.875	0	0.73664594	0.095016614	0.3984127	0.023255814	0.75805932	1.2504904	0.67243654	1.1990354	0.710922	1.3696629	0.82510132	1.6648248	1.0717442	1.8764578	1.4806904	1.6103327	1.8366988	0.91204768	1.9375224	0.55457705	0.29023364	0.66302377	0.40335649	2.1146455	0.59403473	3.0531223	0.67416459	3.6885462	0.89579773	4.0723929	1.23636	5.2195187	2.0253711	5.391602	3.3292043	0	1.2300291	1.2614437	297.14743	284.19815	365.5	358.5	865.625	662.5	638.625	344	374.5	155.25	160.5	50.625	74.125	17.875	31.375	3.875	10.125	0.625	2.875	0	569.375	483.5	225.75	129.875	57.375	14.875	14.625	3.875	3.375	0.625	0.5	0	0	0	176.12399	136.14999	188	117	17	11	58	46
L-Ascorbic acid	4-methylbenzoic acid	No	OP	O=C1C(O)=C(O)C(C(O)CO)O1	O=C(O)c1ccc(C)cc1	0.96047229	2.7964301	-64592.992	-40948.895	-294290.59	-179797.78	-237.87376	-75.838829	-9.5547304	-9.8258801	9.5547304	9.8258801	-0.44292	-0.46404999	20.706345	21.018345	333.16336	320.60037	333.16336	320.60037	0	1	0	1	2	0	3	0	5	2	0	6	20	18	4	2	9	4	12	10	5	7	31.419012	25.058651	1.5709506	1.3921472	6	8	0	0	0	8	8	0	0	0	6	2	0	0	0	2.5964684	2.3101141	-2.5009716	-2.27864	-0.69562441	-0.60994148	0.74367368	0.6534192	2.6227434	2.2438807	-2.6801896	-2.1616442	-0.82934767	-0.51458442	0.55678648	0.71033216	2.4504216	2.3764119	-2.3007514	-1.9878585	-0.57124507	-0.42967278	0.82933503	0.79046726	2.8135939	2.5476093	11.619656	9.7036562	2	1	0.16666667	0.1	0	6	20	18	2	1	12	10	5	2	2	1	0.16666667	0.1	18	11	0	0	9.3009653	7.5604777	5.9671583	5.6648631	3.3618073	4.809401	3.5938582	5.5604777	5.5745859	4.6983771	3.1958475	2.9990981	1.5302567	2.5713673	1.7415817	3.5436769	2	0	2	0	1.2648042	0.99926603	0.94384623	0.72640705	6	6	84.676659	7.6625547	28.339855	4.0178943	40.22583	-11.703471	40.754166	-5.8218293	0.000209652	4.68E-14	0	0	2.51E+08	1.30E+10	-6.5535421	-2.8278949	2.51E+08	1.30E+10	-20.836882	-9.5515213	1.3145007	2.993613	10.810195	11.088458	14.267927	6.4728765	0.52833647	5.8816419	-0.79077744	-0.76092237	-0.45987651	-0.42253673	0.20419729	0.10562832	2.2362881	2.061069	-0.93982822	-0.8541218	-0.58208936	-0.30489099	0.06112713	0.17916173	2.1189663	2.1751938	-0.52164072	-0.47876453	-0.27547947	-0.22336918	0.24744362	0.21619597	2.4318523	2.349946	0.086345121	0.014920024	6.2228479	2.2947257	10.283262	4.9204535	2.6371441	2.0932884	-1.162369	1.5752028	-1.2045313	1.8361248	0.17346713	-1.8569556	0	0	2.2486045	4.2130013	3.7691567	3.881639	-0.3312684	-0.99534994	7.3029218	4.6694822	9.9075994	14	1.9227129	1.030057	5.4272466	3.2019267	10.083333	8.1000004	3.8062284	3.4082839	1.8595041	2.2857144	8.6589355	5.5951948	3.2191904	2.2441437	1.5539644	1.4463648	2.322897	1.2556422	6	2	4	1	0	0	-1.253	1.881	0.40355	-1.8282	1.9420129	2.3255525	-64900.199	-41064.078	-292748.22	-178928.86	-249.86758	-73.524628	-9.5278902	-9.7383804	9.5278902	9.7383804	-0.51577997	-0.59603	3.5380616	3.902669	0	0.30403087	0.17459813	0.75833136	0.8294971	5	6	1	1	2	1	0	0	2.0448661	0.89049762	-2.0448661	-0.89049762	0.15636043	0.32704854	0.19187789	0.36776012	0	15.004698	32.012836	17.061544	18.268377	0	8.458519	0	41.296692	10.324173	0	14.708499	14.708499	0	0	43.257484	0	26.718348	0	0	0	0	0	16.070677	13.566921	31.070162	7.7675405	0.36284682	0.68757242	0.29119816	0.6152603	0.29119816	0.14375429	0.63715321	0.31242761	0.70880181	0.3847397	0.34595501	0.16867331	58.739735	102.04208	47.140839	91.310295	47.140839	21.334461	103.14603	46.367134	114.74493	57.098915	56.005188	25.032671	0.5	0.5	1	1	1.3534585	2.6035209	-59869.68	-38255.641	-288439.88	-175803.05	-233.77657	-75.754318	-9.4807596	-9.8654499	9.4807596	9.8654499	-0.35505	-0.52181	1086.2043	773.37054	320.25378	134.75313	798.79553	640.19769	1053.3595	771.79022	513.74237	252.89268	452.36594	518.8974	120.09608	1.5804119	161.88576	148.40921	161.88576	148.40921	3	3	0	0	2.4833992	2.3833344	1	1	0.58333331	0	-1.4074	1.69322	50.770454	0	7.7454643	7.7454643	47.799404	0	71.696709	25.385227	0	30.233366	10.486856	0	0	0	0	70.572739	0	0	0	33.326015	3.52562	3.8138299	34.862103	23.862217	50.770454	0	50.770454	25.385227	23.424154	6.37115	0	0	0	70.572739	28.671722	7.7454643	0	33.326015	2.2843928	2.4158368	1.2675908	1.2841228	0.67125833	0.29508856	107.22	37.299999	0.65002245	0.72192812	4.5849624	4.321928	2.3822954	2.3442218	6.878418	6.3056221	161.88576	148.40921	186.60243	187.42935	139.25	136.25	174.07262	159.22061	13.566921	0	0	0	55.892551	97.059509	17.212255	14.708499	67.834602	27.133842	1.5037235	5.8408322	0.034120392	0.2500667	3.1175654	2.9188821	2.866082	2.0845656	2.1995239	1.1145234	1.2295634	0.45748779	0.70091075	0.19994889	0.35531318	0.043704011	0.11602239	0.007484135	0.028843053	0	261.125	432.375	145.75	246.25	100.625	187.75	78.75	165.625	58.5	146.875	42.875	107.5	29.5	59.75	17	30.25	0.5	0.5	1	6.5	0.5	6.5192022	5.1234756	1	5.0497522	0.5	0.5	1.118034	-2.1731808	-2.0467517	-2.1653619	-2.0392938	-2.1514442	-2.0254707	-8.1708202	-5.25459	-7.1400108	-5.2545552	-7.037508	-5.1517811	1.2019773	1.1657606	296.25	186.75	412.875	220.75	317.125	140.5	145.875	46.625	70.75	16.875	30.875	3.25	10.125	0.875	2.875	0	0.73664594	0.095872171	0.3984127	0.020377358	0.75805932	1.2561911	0.67243654	1.2327484	0.710922	1.5230179	0.82510132	1.818468	1.0717442	2.0462432	1.4806904	1.5046934	1.8366988	0.83231711	1.9375224	0.59155208	0.29023364	0.71614516	0.40335649	2.1535623	0.59403473	3.2272201	0.67416459	3.9904416	0.89579773	4.3184867	1.23636	5.2282104	2.0253711	5.6099572	3.3292043	0	1.2300291	1.2577461	297.14743	283.44354	365.5	356.5	865.625	671.125	638.625	351.5	374.5	154.625	160.5	50.375	74.125	18	31.375	3.375	10.125	0.875	2.875	0	569.375	484.375	225.75	130.75	57.375	14.125	14.625	3.75	3.375	1.125	0.5	0.125	0	0	176.12399	136.14999	188	120	17	11	58	46
L-Ascorbic acid	2-nitrobenzamide	No	OP	O=C1C(O)=C(O)C(C(O)CO)O1	O=[N+]([O-])c1c(C(=O)N)cccc1	0.96047229	6.6256027	-64592.992	-54203.668	-294290.59	-251577.67	-237.87376	-6.9549298	-9.5547304	-10.74602	9.5547304	10.74602	-0.44292	-1.1318901	20.706345	20.926758	333.16336	322.53464	333.16336	322.53464	0	1	0	1	2	0	3	0	5	1	0	6	20	18	4	1	9	2	12	12	5	7	31.419012	33.142502	1.5709506	1.8412502	6	7	0	0	0	8	6	0	0	2	6	3	0	0	0	2.5964684	2.5854459	-2.5009716	-2.1676178	-0.69562441	-0.58470666	0.74367368	0.64413494	2.6227434	2.2776952	-2.6801896	-2.4576108	-0.82934767	-0.50321871	0.55678648	0.70968896	2.4504216	2.3234222	-2.3007514	-1.8986244	-0.57124507	-0.43669635	0.82933503	0.78885633	2.8135939	2.5275078	11.619656	8.1132421	2	2	0.16666667	0.16666667	0	6	20	18	2	2	12	12	5	2	2	2	0.16666667	0.16666667	18	10	0	0	9.3009653	9.1378279	5.9671583	6.0587096	3.3618073	3.809401	3.5938582	4.5604777	5.5745859	5.6258979	3.1958475	3.1589048	1.5302567	2.0773504	1.7415817	2.9831634	2	0	2	0	1.2648042	1.1898729	0.94384623	0.86057937	6	5	84.676659	14.293278	28.339855	5.4124789	40.22583	-16.835554	40.754166	-5.8081474	0.000209652	0.000129204	0	0	2.51E+08	2.29E+09	-6.5535421	-3.4751968	2.51E+08	2.29E+09	-20.836882	-17.98315	1.3145007	3.9738874	10.810195	12.146917	14.267927	10.71493	0.52833647	11.027407	-0.79077744	-0.8160646	-0.45987651	-0.44559866	0.20419729	0.090237387	2.2362881	2.1032467	-0.93982822	-1.3703469	-0.58208936	-0.27061343	0.06112713	0.16303998	2.1189663	2.1583867	-0.52164072	-0.49122706	-0.27547947	-0.20506467	0.24744362	0.22058716	2.4318523	2.3523178	0.086345121	0.044073656	6.2228479	4.7687407	10.283262	7.1835566	2.6371441	2.3787475	-1.162369	1.1213793	-1.2045313	1.1213793	0.17346713	-1.890115	0	0	2.2486045	5.4585238	3.7691567	4.2686186	-0.3312684	0	7.3029218	14	9.9075994	14	1.9227129	1	5.4272466	0	10.083333	10.083333	3.8062284	4.296875	1.8595041	2.4930749	8.6589355	6.4012899	3.2191904	2.5998101	1.5539644	1.4517874	2.322897	1.3868449	6	5	4	2	0	0	-1.253	0.78200001	0.40355	-2.4272299	1.9420129	6.4592452	-64900.199	-54342.645	-292748.22	-249873.31	-249.86758	3.5044701	-9.5278902	-10.57882	9.5278902	10.57882	-0.51577997	-1.26643	3.5380616	4.1123996	1	0.30403087	0.49915338	0.75833136	0.57900065	5	6	1	1	2	2	0	0	2.0448661	1.308681	-2.0448661	-1.308681	0.15636043	0.21652886	0.19187789	0.27942193	0	12.254904	32.012836	21.089579	18.268377	2.2085397	8.458519	17.238026	41.296692	0	0	19.649082	14.708499	0	0	12.254904	0	24.509808	0	0	0	0	0	16.070677	47.497971	31.070162	6.6511192	0.36284682	0.54823142	0.29119816	0.5565449	0.29119816	0.33148324	0.63715321	0.45176858	0.70880181	0.44345507	0.34595501	0.12028533	58.739735	89.555756	47.140839	90.913803	47.140839	54.14909	103.14603	73.798172	114.74493	72.440132	56.005188	19.649082	0.5	0.40000001	1	0.66666669	1.3534585	6.2563767	-59869.68	-48984.035	-288439.88	-243008.92	-233.77657	-19.508221	-9.4807596	-10.04003	9.4807596	10.04003	-0.35505	-1.21279	1086.2043	851.1109	320.25378	408.85794	798.79553	474.26108	1053.3595	819.10278	513.74237	407.45297	452.36594	407.30618	120.09608	36.351753	161.88576	163.35393	161.88576	163.35393	3	3	0	1	2.4833992	2.2633994	1	1	0.58333331	0.083333336	-1.4074	0.69370002	50.770454	32.897186	7.7454643	12.344399	47.799404	0	71.696709	50.935009	0	27.047791	10.486856	0	0	0	0	70.572739	0	0	0	2.7567475	3.52562	4.1614299	34.862103	30.947832	50.770454	0	50.770454	50.935009	23.424154	3.185575	0	35.653934	0	70.572739	28.671722	5.2587838	0	0	2.2843928	1.9847109	1.2675908	1.6159436	0.67125833	0.41666481	107.22	88.910004	0.65002245	0.65002245	4.5849624	4.5849624	2.3822954	2.2819316	6.878418	6.8899331	161.88576	163.35393	186.60243	193.05133	139.25	139.625	174.07262	166.9099	13.566921	13.566921	0	17.742489	55.892551	76.170105	17.212255	46.880581	67.834602	31.30941	1.5037235	5.0558538	0.034120392	0.123343	3.1175654	2.9921572	2.866082	2.4681861	2.1995239	1.6658821	1.2295634	0.87965935	0.70091075	0.38592207	0.35531318	0.1280261	0.11602239	0.044424273	0.028843053	0.010351541	261.125	428.5	145.75	229.875	100.625	165.25	78.75	140	58.5	117.25	42.875	91.75	29.5	54	17	27.625	0.5	1.8708287	1	0.5	0.5	1.5	5.1234756	0.70710677	5.0497522	0.5	0.5	0.5	-2.1731808	-2.2940843	-2.1653619	-2.2879503	-2.1514442	-2.2837274	-8.1708202	-6.5603542	-7.1400108	-6.4750438	-7.037508	-6.4028258	1.2019773	1.168588	296.25	160.875	412.875	221.625	317.125	192.75	145.875	84.375	70.75	29.5	30.875	10.25	10.125	3.75	2.875	0.875	0.73664594	0.22163388	0.3984127	0.08392857	0.75805932	1.5142655	0.67243654	1.5502462	0.710922	1.7583662	0.82510132	2.0697594	1.0717442	2.3855202	1.4806904	2.4948964	1.8366988	1.5629469	1.9375224	0.85627556	0.29023364	0.60167998	0.40335649	1.5141116	0.59403473	2.1461599	0.67416459	2.6936998	0.89579773	3.3766644	1.23636	4.0972476	2.0253711	5.150949	3.3292043	4.9618278	1.2300291	1.2784475	297.14743	294.98669	365.5	377.125	865.625	801.875	638.625	509.625	374.5	278	160.5	108.25	74.125	36.625	31.375	11.75	10.125	3.75	2.875	0.875	569.375	641	225.75	288	57.375	85.25	14.625	23.875	3.375	7.125	0.5	1.5	0	0	176.12399	166.136	188	188	17	16	58	56
L-Ascorbic acid	3-nitrobenzamide	Yes	OP	O=C1C(O)=C(O)C(C(O)CO)O1	O=[N+]([O-])c1cc(C(=O)N)ccc1	0.96047229	1.6988782	-64592.992	-54207.766	-294290.59	-243884.5	-237.87376	-11.21342	-9.5547304	-10.84908	9.5547304	10.84908	-0.44292	-1.3331	20.706345	20.926758	333.16336	323.77954	333.16336	323.77954	0	1	0	1	2	0	3	0	5	1	0	6	20	18	4	1	9	2	12	12	5	7	31.419012	33.142502	1.5709506	1.8412502	6	7	0	0	0	8	6	0	0	2	6	3	0	0	0	2.5964684	2.4419808	-2.5009716	-2.173847	-0.69562441	-0.62150639	0.74367368	0.67570043	2.6227434	2.25317	-2.6801896	-2.4579301	-0.82934767	-0.55475259	0.55678648	0.71831417	2.4504216	2.3223822	-2.3007514	-1.8940754	-0.57124507	-0.46047983	0.82933503	0.82815611	2.8135939	2.5200059	11.619656	8.1132421	2	2	0.16666667	0.16666667	0	6	20	18	2	2	12	12	5	2	2	2	0.16666667	0.16666667	18	10	0	0	9.3009653	9.1378279	5.9671583	6.0587096	3.3618073	3.809401	3.5938582	4.5604777	5.5745859	5.6090608	3.1958475	3.1529217	1.5302567	2.0713673	1.7415817	2.9663265	2	0	2	0	1.2648042	1.1782695	0.94384623	0.86057937	6	6	84.676659	24.679375	28.339855	5.3885832	40.22583	-0.70969123	40.754166	8.9730453	0.000209652	4.72E-14	0	0	2.51E+08	2.36E+12	-6.5535421	-2.6661816	2.51E+08	2.36E+12	-20.836882	-14.872872	1.3145007	3.9061027	10.810195	7.9298868	14.267927	6.411644	0.52833647	9.6827364	-0.79077744	-0.81673664	-0.45987651	-0.45229775	0.20419729	0.10782415	2.2362881	2.0880406	-0.93982822	-1.3703321	-0.58208936	-0.30003044	0.06112713	0.17246847	2.1189663	2.1528516	-0.52164072	-0.49124217	-0.27547947	-0.21768905	0.24744362	0.22797954	2.4318523	2.3436308	0.086345121	0	6.2228479	4.8324347	10.283262	7.4588933	2.6371441	2.7959349	-1.162369	1.0204688	-1.2045313	1.0204688	0.17346713	-1.8200525	0	0	2.2486045	5.452817	3.7691567	4.2678523	-0.3312684	0	7.3029218	14	9.9075994	14	1.9227129	1	5.4272466	0	10.083333	10.083333	3.8062284	4.296875	1.8595041	2.7777777	8.6589355	6.4012899	3.2191904	2.5998101	1.5539644	1.6175778	2.322897	1.3868449	6	5	4	2	0	0	-1.253	0.82099998	0.40355	-2.4272299	1.9420129	4.3118911	-64900.199	-54342.438	-292748.22	-242604.73	-249.86758	3.4693201	-9.5278902	-10.63514	9.5278902	10.63514	-0.51577997	-1.46163	3.5380616	4.1086617	1	0.30403087	0.24669982	0.75833136	0.75330019	5	6	1	1	2	2	0	0	2.0448661	1.2539902	-2.0448661	-1.2539902	0.15636043	0.21679081	0.19187789	0.2917538	0	26.718348	32.012836	21.089579	18.268377	0	8.458519	17.238026	41.296692	12.949531	0	6.6995511	14.708499	0	0	12.254904	0	12.254904	0	0	0	0	0	16.070677	47.497971	31.070162	6.6511192	0.36284682	0.54823142	0.29119816	0.48152435	0.29119816	0.33148324	0.63715321	0.45176858	0.70880181	0.51847565	0.34595501	0.12028533	58.739735	89.555756	47.140839	78.658897	47.140839	54.14909	103.14603	73.798172	114.74493	84.69503	56.005188	19.649082	0.5	0.5	1	1	1.3534585	1.7068863	-59869.68	-48986.438	-288439.88	-236079.95	-233.77657	-22.33033	-9.4807596	-10.13313	9.4807596	10.13313	-0.35505	-1.4018	1086.2043	1092.3618	320.25378	269.48547	798.79553	822.8764	1053.3595	1092.3618	513.74237	646.61633	452.36594	445.74557	120.09608	0	161.88576	163.35393	161.88576	163.35393	3	3	0	1	2.4833992	2.5641971	1	1	0.58333331	0.83333331	-1.4074	0.69370002	50.770454	32.897186	7.7454643	12.344399	47.799404	0	71.696709	50.935009	0	27.047791	10.486856	0	0	0	0	70.572739	0	0	0	2.7567475	3.52562	4.1614299	34.862103	30.947832	50.770454	0	50.770454	50.935009	23.424154	3.185575	0	35.653934	0	70.572739	28.671722	5.2587838	0	0	2.2843928	2.1412246	1.2675908	1.5986793	0.67125833	0	107.22	88.910004	0.65002245	0.65002245	4.5849624	4.5849624	2.3822954	2.4735358	6.878418	6.8644905	161.88576	163.35393	186.60243	193.05133	139.25	141	174.07262	166.01479	13.566921	13.566921	0	17.742489	55.892551	76.170105	17.212255	46.880581	67.834602	31.30941	1.5037235	3.694813	0.034120392	0.1511718	3.1175654	3.0448763	2.866082	2.6669593	2.1995239	1.9885854	1.2295634	0.75326246	0.70091075	0.33807263	0.35531318	0.13816914	0.11602239	0.053839933	0.028843053	0.010915558	261.125	475.625	145.75	274.75	100.625	193.25	78.75	153	58.5	122.875	42.875	99.375	29.5	74.375	17	50.125	0.5	0.5	1	0.5	0.5	0.70710677	5.1234756	0.5	5.0497522	0.70710677	0.5	0.5	-2.1731808	-2.3575728	-2.1653619	-2.3566287	-2.1514442	-2.3411868	-8.1708202	-6.4468808	-7.1400108	-6.4282165	-7.037508	-6.37819	1.2019773	1.1805631	296.25	194.25	412.875	262.125	317.125	204.875	145.875	71.375	70.75	27.5	30.875	10.875	10.125	4.125	2.875	0.875	0.73664594	0.17464425	0.3984127	0.080065362	0.75805932	0.57567871	0.67243654	0.5267629	0.710922	0.5408482	0.82510132	0.61664093	1.0717442	0.73467475	1.4806904	0.62274456	1.8366988	0.22062442	1.9375224	0.32326806	0.29023364	0.50560689	0.40335649	0.78861183	0.59403473	1.1112779	0.67416459	2.2359369	0.89579773	3.1721296	1.23636	4.4620953	2.0253711	4.9775376	3.3292043	5.9688025	1.2300291	1.2664576	297.14743	298.47034	365.5	378	865.625	851.875	638.625	552.25	374.5	288	160.5	93.125	74.125	33.75	31.375	12.25	10.125	4.125	2.875	0.875	569.375	657.625	225.75	290.125	57.375	83.125	14.625	21.75	3.375	6.25	0.5	1.375	0	0	176.12399	166.136	188	197	17	15	58	56
L-Ascorbic acid	4-nitrobenzamide	No	OP	O=C1C(O)=C(O)C(C(O)CO)O1	O=[N+]([O-])c1ccc(C(=O)N)cc1	0.96047229	4.8000274	-64592.992	-54207.488	-294290.59	-241813.5	-237.87376	-10.93392	-9.5547304	-10.79514	9.5547304	10.79514	-0.44292	-1.4876699	20.706345	20.926758	333.16336	324.35437	333.16336	324.35437	0	1	0	1	2	0	3	0	5	1	0	6	20	18	4	1	9	2	12	12	5	7	31.419012	33.142502	1.5709506	1.8412502	6	7	0	0	0	8	6	0	0	2	6	3	0	0	0	2.5964684	2.3313606	-2.5009716	-2.1757815	-0.69562441	-0.64740723	0.74367368	0.69959992	2.6227434	2.2460606	-2.6801896	-2.4579799	-0.82934767	-0.56862271	0.55678648	0.73025155	2.4504216	2.3220718	-2.3007514	-1.8926876	-0.57124507	-0.48018011	0.82933503	0.85949534	2.8135939	2.5178497	11.619656	8.1132421	2	2	0.16666667	0.16666667	0	6	20	18	2	2	12	12	5	2	2	2	0.16666667	0.16666667	18	10	0	0	9.3009653	9.1378279	5.9671583	6.0587096	3.3618073	3.809401	3.5938582	4.5604777	5.5745859	5.6090608	3.1958475	3.1529217	1.5302567	2.0713673	1.7415817	2.9663265	2	0	2	0	1.2648042	1.1761841	0.94384623	0.86057937	6	7	84.676659	30.504381	28.339855	5.3559251	40.22583	5.5444455	40.754166	15.26415	0.000209652	9.53E-15	0	0	2.51E+08	7.41E+09	-6.5535421	-2.7887733	2.51E+08	7.41E+09	-20.836882	-15.445604	1.3145007	3.9600785	10.810195	7.9010439	14.267927	5.9242277	0.52833647	9.7197046	-0.79077744	-0.81670791	-0.45987651	-0.4464919	0.20419729	0.11016829	2.2362881	2.0816998	-0.93982822	-1.37033	-0.58208936	-0.30069253	0.06112713	0.17799145	2.1189663	2.1499765	-0.52164072	-0.49113113	-0.27547947	-0.22696163	0.24744362	0.23406	2.4318523	2.3393211	0.086345121	0	6.2228479	4.8434176	10.283262	7.5103564	2.6371441	2.8808727	-1.162369	1.0043944	-1.2045313	1.0043944	0.17346713	-1.8078282	0	0	2.2486045	5.4564285	3.7691567	4.2683372	-0.3312684	0	7.3029218	14	9.9075994	14	1.9227129	1	5.4272466	0	10.083333	10.083333	3.8062284	4.296875	1.8595041	2.7777777	8.6589355	6.4012899	3.2191904	2.5998101	1.5539644	1.6175778	2.322897	1.3868449	6	5	4	2	0	0	-1.253	0.78399998	0.40355	-2.4272299	1.9420129	4.4349551	-64900.199	-54344.547	-292748.22	-240511.95	-249.86758	1.3591599	-9.5278902	-10.57996	9.5278902	10.57996	-0.51577997	-1.35111	3.5380616	4.1086617	1	0.30403087	0.13974147	0.75833136	0.86025852	5	6	1	1	2	2	0	0	2.0448661	1.2364148	-2.0448661	-1.2364148	0.15636043	0.21931531	0.19187789	0.29590288	0	26.718348	32.012836	21.089579	18.268377	0	8.458519	17.238026	41.296692	12.949531	0	6.6995511	14.708499	0	0	24.509808	0	0	0	0	0	0	0	16.070677	47.497971	31.070162	6.6511192	0.36284682	0.54823142	0.29119816	0.48152435	0.29119816	0.33148324	0.63715321	0.45176858	0.70880181	0.51847565	0.34595501	0.12028533	58.739735	89.555756	47.140839	78.658897	47.140839	54.14909	103.14603	73.798172	114.74493	84.69503	56.005188	19.649082	0.5	0.42857143	1	0.75	1.3534585	4.4665523	-59869.68	-48985.449	-288439.88	-233897.09	-233.77657	-21.339161	-9.4807596	-10.20824	9.4807596	10.20824	-0.35505	-1.60325	1086.2043	1222.7729	320.25378	170.87209	798.79553	1051.9009	1053.3595	1222.7729	513.74237	352.40723	452.36594	870.36572	120.09608	0	161.88576	163.35393	161.88576	163.35393	3	4	0	1	2.4833992	2.7129455	1	1	0.58333331	0.083333336	-1.4074	0.69370002	50.770454	32.897186	7.7454643	12.344399	47.799404	0	71.696709	50.935009	0	27.047791	10.486856	0	0	0	0	70.572739	0	0	0	2.7567475	3.52562	4.1614299	34.862103	30.947832	50.770454	0	50.770454	50.935009	23.424154	3.185575	0	35.653934	0	70.572739	28.671722	5.2587838	0	0	2.2843928	2.401618	1.2675908	1.3493451	0.67125833	0	107.22	88.910004	0.65002245	0.65002245	4.5849624	4.5849624	2.3822954	2.6133058	6.878418	6.8320513	161.88576	163.35393	186.60243	193.05133	139.25	141.25	174.07262	164.69667	13.566921	13.566921	0	17.742489	55.892551	76.170105	17.212255	46.880581	67.834602	31.30941	1.5037235	3.5784836	0.034120392	0.16889441	3.1175654	3.1004405	2.866082	2.827431	2.1995239	2.2697856	1.2295634	0.70395321	0.70091075	0.27885354	0.35531318	0.09179344	0.11602239	0.040896963	0.028843053	0.007388825	261.125	465.875	145.75	272.5	100.625	188.875	78.75	143.25	58.5	110.375	42.875	86.625	29.5	71.375	17	52.5	0.5	0.5	1	0.5	0.5	1	5.1234756	0.5	5.0497522	0.5	0.5	0.70710677	-2.1731808	-2.3218033	-2.1653619	-2.3133585	-2.1514442	-2.3071356	-8.1708202	-6.5177035	-7.1400108	-6.3663292	-7.037508	-6.2670679	1.2019773	1.180208	296.25	196.25	412.875	284.5	317.125	231.75	145.875	61.625	70.75	22.25	30.875	7	10.125	2.875	2.875	0.75	0.73664594	0.1482462	0.3984127	0.05322862	0.75805932	0.46934873	0.67243654	0.40426195	0.710922	0.34260961	0.82510132	0.26820734	1.0717442	0.24410039	1.4806904	0.33411768	1.8366988	0.30066925	1.9375224	0.34473112	0.29023364	0.38709337	0.40335649	0.38656434	0.59403473	0.47702849	0.67416459	1.8248966	0.89579773	3.3124638	1.23636	5.7887697	2.0253711	6.4371548	3.3292043	6.2822728	1.2300291	1.2640395	297.14743	297.06348	365.5	375.5	865.625	879	638.625	598.375	374.5	310.875	160.5	80.875	74.125	28	31.375	7.625	10.125	2.875	2.875	0.75	569.375	682.75	225.75	313.875	57.375	79.125	14.625	19.25	3.375	5.75	0.5	0.625	0	0	176.12399	166.136	188	206	17	15	58	56
L-Ascorbic acid	2-hydroxybenzamide	No	OP	O=C1C(O)=C(O)C(C(O)CO)O1	O=C(N)c1c(O)cccc1	0.96047229	3.8896804	-64592.992	-42444.27	-294290.59	-186099.22	-237.87376	-62.451	-9.5547304	-9.2981997	9.5547304	9.2981997	-0.44292	-0.26249	20.706345	19.691551	333.16336	304.73099	333.16336	304.73099	0	1	0	1	2	0	3	0	5	2	0	6	20	17	4	2	9	4	12	10	5	6	31.419012	28.183899	1.5709506	1.6578765	6	7	0	0	0	8	7	0	0	1	6	2	0	0	0	2.5964684	2.4522195	-2.5009716	-2.2027767	-0.69562441	-0.65055907	0.74367368	0.69603491	2.6227434	2.2059813	-2.6801896	-2.4557157	-0.82934767	-0.58408511	0.55678648	0.73457515	2.4504216	2.3302615	-2.3007514	-1.8849934	-0.57124507	-0.47917178	0.82933503	0.85186768	2.8135939	2.5167747	11.619656	7.950449	2	1	0.16666667	0.1	0	6	20	17	2	1	12	10	5	2	2	1	0.16666667	0.1	18	10	0	0	9.3009653	7.5604777	5.9671583	5.2422132	3.3618073	3.809401	3.5938582	4.5604777	5.5745859	4.7152143	3.1958475	2.7937562	1.5302567	2.0773504	1.7415817	2.9831634	2	0	2	0	1.2648042	1.0745387	0.94384623	0.77186263	6	5	84.676659	2.1701744	28.339855	3.8158994	40.22583	-18.695351	40.754166	-14.114732	0.000209652	-9.68E-08	0	0	2.51E+08	6.13E+11	-6.5535421	-1.8096623	2.51E+08	6.13E+11	-20.836882	-14.03807	1.3145007	4.2734489	10.810195	10.281421	14.267927	8.1955576	0.52833647	4.5806184	-0.79077744	-0.81692779	-0.45987651	-0.45078516	0.20419729	0.11772886	2.2362881	2.0157318	-0.93982822	-1.3703424	-0.58208936	-0.31586617	0.06112713	0.16726157	2.1189663	2.1292465	-0.52164072	-0.43142635	-0.27547947	-0.22720179	0.24744362	0.24721609	2.4318523	2.3062906	0.086345121	0.033031844	6.2228479	2.7533557	10.283262	8.1365528	2.6371441	1.5079808	-1.162369	0.55775636	-1.2045313	0.54074097	0.17346713	-1.0849361	0	0	2.2486045	4.4700727	3.7691567	3.7937014	-0.3312684	-0.17911328	7.3029218	7.6611552	9.9075994	14	1.9227129	1.6000682	5.4272466	0.11766513	10.083333	8.1000004	3.8062284	3.4082839	1.8595041	1.9911112	8.6589355	5.2554688	3.2191904	2.0894046	1.5539644	1.1643749	2.322897	1.09808	6	3	4	3	0	0	-1.253	0.53899997	0.40355	-1.27505	1.9420129	3.0096235	-64900.199	-42560.477	-292748.22	-185013.75	-249.86758	-61.48032	-9.5278902	-9.22682	9.5278902	9.22682	-0.51577997	-0.25106999	3.5380616	3.7460229	0	0.30403087	0.34968573	0.75833136	0.70147949	5	6	1	1	2	1	0	0	2.0448661	1.1908956	-2.0448661	-1.1908956	0.15636043	0.21159612	0.19187789	0.3071546	0	0	32.012836	27.728603	18.268377	0	8.458519	17.238026	41.296692	10.324173	0	12.949531	14.708499	0	0	24.509808	0	24.509808	0	0	0	0	0	16.070677	13.566921	31.070162	14.418659	0.36284682	0.64708531	0.29119816	0.53017259	0.29119816	0.19267774	0.63715321	0.35291472	0.70880181	0.46982741	0.34595501	0.16023697	58.739735	93.986244	47.140839	77.005196	47.140839	27.98558	103.14603	51.259285	114.74493	68.240334	56.005188	23.273705	0.5	0.40000001	1	0.66666669	1.3534585	3.7320609	-59869.68	-38898.391	-288439.88	-181160.22	-233.77657	-60.322788	-9.4807596	-9.3098297	9.4807596	9.3098297	-0.35505	-0.30709001	1086.2043	631.0509	320.25378	215.16501	798.79553	431.62714	1053.3595	615.30969	513.74237	245.57936	452.36594	367.08542	120.09608	18.386112	161.88576	145.24553	161.88576	145.24553	3	3	0	0	2.4833992	2.1451285	1	1	0.58333331	0.80000001	-1.4074	0.49110001	50.770454	58.282413	7.7454643	5.2587838	47.799404	0	71.696709	0	0	27.047791	10.486856	0	0	0	0	70.572739	0	0	0	5.2434282	3.52562	3.6624701	34.862103	23.862217	50.770454	25.385227	50.770454	0	23.424154	8.4290028	0	32.897186	0	70.572739	28.671722	5.2587838	0	0	2.2843928	2.0326231	1.2675908	1.4519049	0.67125833	0.36942244	107.22	63.32	0.65002245	0.72192812	4.5849624	4.321928	2.3822954	2.1508632	6.878418	6.3392239	161.88576	145.24553	186.60243	177.67151	139.25	127.625	174.07262	151.4581	13.566921	13.566921	0	17.742489	55.892551	73.901039	17.212255	12.949531	67.834602	44.876331	1.5037235	4.5806756	0.034120392	0.12456848	3.1175654	3.0559583	2.866082	2.4315512	2.1995239	1.4358132	1.2295634	0.78242755	0.70091075	0.39143828	0.35531318	0.14135075	0.11602239	0.045144577	0.028843053	0.010051499	261.125	376.75	145.75	211.125	100.625	154	78.75	135.75	58.5	117.625	42.875	95.25	29.5	53.125	17	23.5	0.5	0.5	1	0.5	0.5	0.70710677	5.1234756	0.5	5.0497522	0.70710677	0.5	0.5	-2.1731808	-2.2211437	-2.1653619	-2.2143619	-2.1514442	-2.207124	-8.1708202	-6.5745268	-7.1400108	-6.5252652	-7.037508	-6.4645014	1.2019773	1.1542665	296.25	170.375	412.875	202	317.125	137.5	145.875	64.75	70.75	27.875	30.875	9.75	10.125	3.375	2.875	0.875	0.73664594	0.22808442	0.3984127	0.080110498	0.75805932	1.462903	0.67243654	1.3723232	0.710922	1.568203	0.82510132	1.8491687	1.0717442	2.0280559	1.4806904	1.9423763	1.8366988	1.0128306	1.9375224	0.58150959	0.29023364	0.67278636	0.40335649	1.6649978	0.59403473	2.3938844	0.67416459	2.7805481	0.89579773	3.0448198	1.23636	3.8510437	2.0253711	5.2324581	3.3292043	5.078651	1.2300291	1.2449766	297.14743	269.58337	365.5	335.625	865.625	728.75	638.625	437.5	374.5	221.375	160.5	91	74.125	35.125	31.375	10.875	10.125	3.375	2.875	0.875	569.375	558.375	225.75	235.5	57.375	83.875	14.625	26.25	3.375	7.25	0.5	1.125	0	0	176.12399	137.138	188	114	17	12	58	46
L-Ascorbic acid	4-hydroxybenzamide	No	OP	O=C1C(O)=C(O)C(C(O)CO)O1	O=C(N)c1ccc(O)cc1	0.96047229	2.4667902	-64592.992	-42442.207	-294290.59	-181896.86	-237.87376	-60.39048	-9.5547304	-9.4400101	9.5547304	9.4400101	-0.44292	-0.2448	20.706345	19.691551	333.16336	304.56046	333.16336	304.56046	0	1	0	1	2	0	3	0	5	2	0	6	20	17	4	2	9	4	12	10	5	6	31.419012	28.183899	1.5709506	1.6578765	6	7	0	0	0	8	7	0	0	1	6	2	0	0	0	2.5964684	2.3101141	-2.5009716	-2.201519	-0.69562441	-0.66262192	0.74367368	0.69965345	2.6227434	2.1946325	-2.6801896	-2.4577262	-0.82934767	-0.59936774	0.55678648	0.76334256	2.4504216	2.3288004	-2.3007514	-1.8815364	-0.57124507	-0.48963791	0.82933503	0.8535735	2.8135939	2.5106704	11.619656	7.950449	2	1	0.16666667	0.1	0	6	20	17	2	1	12	10	5	2	2	1	0.16666667	0.1	18	10	0	0	9.3009653	7.5604777	5.9671583	5.2422132	3.3618073	3.809401	3.5938582	4.5604777	5.5745859	4.6983771	3.1958475	2.7877734	1.5302567	2.0713673	1.7415817	2.9663265	2	0	2	0	1.2648042	1.0651495	0.94384623	0.77186263	6	6	84.676659	1.1548611	28.339855	3.8026736	40.22583	-19.90638	40.754166	-14.8869	0.000209652	-9.10E-15	0	0	2.51E+08	4.59E+09	-6.5535421	-1.9877877	2.51E+08	4.59E+09	-20.836882	-16.98628	1.3145007	4.3589072	10.810195	6.0690908	14.267927	7.8801799	0.52833647	5.0194798	-0.79077744	-0.81690359	-0.45987651	-0.46728563	0.20419729	0.1303679	2.2362881	2.0074322	-0.93982822	-1.3703295	-0.58208936	-0.33330122	0.06112713	0.16353467	2.1189663	2.1231315	-0.52164072	-0.4320704	-0.27547947	-0.23780872	0.24744362	0.26457673	2.4318523	2.3000646	0.086345121	0	6.2228479	2.8099585	10.283262	8.1847572	2.6371441	1.7553785	-1.162369	0.51300567	-1.2045313	0.50539142	0.17346713	-1.0513862	0	0	2.2486045	4.4669895	3.7691567	3.7932873	-0.3312684	-0.074717127	7.3029218	8.0928545	9.9075994	14	1.9227129	1.3043088	5.4272466	0.046295639	10.083333	8.1000004	3.8062284	3.4082839	1.8595041	2.2857144	8.6589355	5.2554688	3.2191904	2.0894046	1.5539644	1.336655	2.322897	1.09808	6	3	4	3	0	0	-1.253	0.54100001	0.40355	-1.27505	1.9420129	2.6091383	-64900.199	-42557.301	-292748.22	-181207.13	-249.86758	-58.82032	-9.5278902	-9.2710896	9.5278902	9.2710896	-0.51577997	-0.41249999	3.5380616	3.7422845	0	0.30403087	0.17250219	0.75833136	0.82749778	5	6	1	1	2	1	0	0	2.0448661	1.1499745	-2.0448661	-1.1499745	0.15636043	0.21696487	0.19187789	0.31814507	0	2.2085397	32.012836	25.520063	18.268377	0	8.458519	17.238026	41.296692	23.273705	0	0	14.708499	0	0	49.019615	0	0	0	0	0	0	0	16.070677	13.566921	31.070162	14.418659	0.36284682	0.64708531	0.29119816	0.53017259	0.29119816	0.19267774	0.63715321	0.35291472	0.70880181	0.46982741	0.34595501	0.16023697	58.739735	93.986244	47.140839	77.005196	47.140839	27.98558	103.14603	51.259285	114.74493	68.240334	56.005188	23.273705	0.5	0.5	1	1	1.3534585	2.6525288	-59869.68	-38897.949	-288439.88	-176888.45	-233.77657	-59.891529	-9.4807596	-9.4503202	9.4807596	9.4503202	-0.35505	-0.33405	1086.2043	771.78412	320.25378	133.13446	798.79553	638.64972	1053.3595	771.78412	513.74237	232.62904	452.36594	539.15509	120.09608	0	161.88576	145.24553	161.88576	145.24553	3	3	0	0	2.4833992	2.3722968	1	1	0.58333331	0.80000001	-1.4074	0.49110001	50.770454	58.282413	7.7454643	5.2587838	47.799404	0	71.696709	0	0	27.047791	10.486856	0	0	0	0	70.572739	0	0	0	5.2434282	3.52562	3.6624701	34.862103	23.862217	50.770454	25.385227	50.770454	0	23.424154	8.4290028	0	32.897186	0	70.572739	28.671722	5.2587838	0	0	2.2843928	2.2811782	1.2675908	1.3244445	0.67125833	0	107.22	63.32	0.65002245	0.72192812	4.5849624	4.321928	2.3822954	2.3442218	6.878418	6.3056221	161.88576	145.24553	186.60243	177.67151	139.25	128.75	174.07262	151.72018	13.566921	13.566921	0	17.742489	55.892551	73.901039	17.212255	12.949531	67.834602	44.876331	1.5037235	3.1693769	0.034120392	0.14660178	3.1175654	3.1302712	2.866082	2.7731299	2.1995239	1.6676271	1.2295634	0.70472854	0.70091075	0.31393161	0.35531318	0.10489894	0.11602239	0.042204056	0.028843053	0.005407197	261.125	385.875	145.75	224.75	100.625	160.625	78.75	130.75	58.5	107.25	42.875	88.375	29.5	63.875	17	36.25	0.5	2.0615528	1	2.236068	0.5	0.5	5.1234756	0.5	5.0497522	0.5	0.5	0.70710677	-2.1731808	-2.0701549	-2.1653619	-2.0639992	-2.1514442	-2.0584099	-8.1708202	-6.2391572	-7.1400108	-6.1932583	-7.037508	-6.0607018	1.2019773	1.1636132	296.25	182.5	412.875	226.5	317.125	145.75	145.875	52	70.75	23.625	30.875	8.5	10.125	3.375	2.875	0.625	0.73664594	0.18832685	0.3984127	0.070745699	0.75805932	0.4272157	0.67243654	0.44155416	0.710922	0.49758145	0.82510132	0.53041881	1.0717442	0.52117985	1.4806904	0.46271065	1.8366988	0.278988	1.9375224	0.59329468	0.29023364	0.40512177	0.40335649	0.67505395	0.59403473	1.2627724	0.67416459	1.8525373	0.89579773	2.6920204	1.23636	4.7330136	2.0253711	5.6137309	3.3292043	5.6866541	1.2300291	1.2339022	297.14743	271.29379	365.5	334.75	865.625	765.875	638.625	486.625	374.5	226.375	160.5	75	74.125	30.25	31.375	9.25	10.125	3.375	2.875	0.625	569.375	583.375	225.75	260.125	57.375	80.625	14.625	23	3.375	6.625	0.5	0.75	0	0	176.12399	137.138	188	120	17	11	58	46
L-Ascorbic acid	3-fluorobenzamide	No	OP	O=C1C(O)=C(O)C(C(O)CO)O1	Fc1cc(C(=O)N)ccc1	0.96047229	4.4164662	-64592.992	-45919.102	-294290.59	-185219.08	-237.87376	-60.394169	-9.5547304	-9.8544302	9.5547304	9.8544302	-0.44292	-0.41973001	20.706345	18.779758	333.16336	302.57086	333.16336	302.57086	0	1	0	1	2	0	3	0	5	1	0	6	20	16	4	1	9	2	12	10	5	7	31.419012	28.838741	1.5709506	1.8024213	6	7	0	0	1	8	6	0	0	1	6	1	0	0	0	2.5964684	2.3725212	-2.5009716	-2.1795719	-0.69562441	-0.68838459	0.74367368	0.68023324	2.6227434	2.1964631	-2.6801896	-2.4584787	-0.82934767	-0.51509184	0.55678648	0.77546245	2.4504216	2.2551029	-2.3007514	-1.8710064	-0.57124507	-0.49955964	0.82933503	0.85429859	2.8135939	2.4999037	11.619656	8.0602417	2	1	0.16666667	0.1	0	6	20	16	2	1	12	10	5	2	2	1	0.16666667	0.1	18	9	0	0	9.3009653	7.5604777	5.9671583	5.1729641	3.3618073	3.809401	3.5938582	4.5604777	5.5745859	4.6983771	3.1958475	2.7531488	1.5302567	2.0713673	1.7415817	2.9663265	2	0	2	0	1.2648042	1.1108104	0.94384623	0.80752075	6	5	84.676659	1.4656918	28.339855	3.8225718	40.22583	-17.946651	40.754166	-13.723841	0.000209652	0.000605328	0	0	2.51E+08	1.47E+10	-6.5535421	-1.1501082	2.51E+08	1.47E+10	-20.836882	-11.24796	1.3145007	3.8103621	10.810195	4.6808038	14.267927	7.5559936	0.52833647	4.2228112	-0.79077744	-0.81678796	-0.45987651	-0.44621044	0.20419729	0.073166974	2.2362881	1.9877093	-0.93982822	-1.3703325	-0.58208936	-0.25552505	0.06112713	0.21281806	2.1189663	2.0563865	-0.52164072	-0.42886415	-0.27547947	-0.21586189	0.24744362	0.19327648	2.4318523	2.2691174	0.086345121	0.013010414	6.2228479	2.3481956	10.283262	6.7825165	2.6371441	2.1605244	-1.162369	1.0793904	-1.2045313	1.0793904	0.17346713	-1.4772167	0	0	2.2486045	4.4066896	3.7691567	3.6452587	-0.3312684	0	7.3029218	14	9.9075994	14	1.9227129	1	5.4272466	0	10.083333	8.1000004	3.8062284	3.4082839	1.8595041	2.2857144	8.6589355	5.1411953	3.2191904	2.0375628	1.5539644	1.3000227	2.322897	1.0475509	6	2	4	2	0	0	-1.253	1.039	0.40355	-1.93198	1.9420129	3.6127582	-64900.199	-45854.246	-292748.22	-184585.7	-249.86758	-60.72636	-9.5278902	-9.78195	9.5278902	9.78195	-0.51577997	-0.53845	3.5380616	3.6606224	0	0.30403087	0.25841072	0.75833136	0.75827903	5	6	1	1	2	1	0	0	2.0448661	0.98730266	-2.0448661	-0.98730266	0.15636043	0.25279963	0.19187789	0.37056294	0	2.2085397	32.012836	17.061544	18.268377	9.0208454	8.458519	17.238026	41.296692	12.949531	0	0	14.708499	0	0	36.764713	0	12.254904	0	0	0	0	11.908636	16.070677	13.566921	31.070162	6.6511192	0.36284682	0.67716181	0.29119816	0.58117402	0.29119816	0.23009294	0.63715321	0.32283816	0.70880181	0.41882598	0.34595501	0.092745222	58.739735	94.548569	47.140839	81.146294	47.140839	32.126675	103.14603	45.076206	114.74493	58.478485	56.005188	12.949531	0.5	0.40000001	1	0.66666669	1.3534585	4.1265817	-59869.68	-41918.426	-288439.88	-178435.5	-233.77657	-57.612	-9.4807596	-9.90271	9.4807596	9.90271	-0.35505	-0.47849	1086.2043	742.46002	320.25378	190.27182	798.79553	558.33264	1053.3595	736.31555	513.74237	334.21799	452.36594	397.04257	120.09608	11.199457	161.88576	139.62477	161.88576	139.62477	3	3	0	0	2.4833992	2.3100836	1	1	0.58333331	0.1	-1.4074	0.92460001	50.770454	32.897186	7.7454643	5.2587838	47.799404	9.1210184	71.696709	0	0	27.047791	10.486856	0	0	0	0	70.572739	0	0	0	14.960114	3.52562	3.4917901	34.862103	23.862217	50.770454	14.960114	50.770454	9.1210184	23.424154	3.185575	0	32.897186	0	70.572739	28.671722	5.2587838	0	0	2.2843928	2.0998321	1.2675908	1.3622534	0.67125833	0.23951356	107.22	43.09	0.65002245	0.72192812	4.5849624	4.321928	2.3822954	2.2245147	6.878418	6.3255587	161.88576	139.62477	186.60243	172.29155	139.25	125.25	174.07262	149.68489	13.566921	13.566921	0	17.742489	55.892551	86.372002	17.212255	12.949531	67.834602	31.30941	1.5037235	4.9249148	0.034120392	0.14684255	3.1175654	3.0816863	2.866082	2.5808988	2.1995239	1.7375124	1.2295634	0.71154869	0.70091075	0.27687454	0.35531318	0.11850154	0.11602239	0.04018487	0.028843053	0.00894129	261.125	349.125	145.75	195.875	100.625	139.125	78.75	116.375	58.5	95.625	42.875	76.125	29.5	45.625	17	25.625	0.5	0.5	1	0.5	0.5	0.70710677	5.1234756	0.5	5.0497522	0.70710677	0.5	0.5	-2.1731808	-2.1330264	-2.1653619	-2.1328228	-2.1514442	-2.1126509	-8.1708202	-6.7033072	-7.1400108	-6.5436726	-7.037508	-6.3851299	1.2019773	1.1535875	296.25	182.5	412.875	240.875	317.125	171.875	145.875	54	70.75	19.375	30.875	8.5	10.125	3.125	2.875	0.75	0.73664594	0.1868823	0.3984127	0.081632651	0.75805932	1.1817287	0.67243654	1.1879597	0.710922	1.3527604	0.82510132	1.6029252	1.0717442	1.7755625	1.4806904	1.6766498	1.8366988	1.1896778	1.9375224	1.0805539	0.29023364	0.77492368	0.40335649	1.2737231	0.59403473	1.7210966	0.67416459	2.9694695	0.89579773	4.2259054	1.23636	4.9202313	2.0253711	5.6075969	3.3292043	5.4369473	1.2300291	1.2415198	297.14743	267.61554	365.5	332.25	865.625	726.875	638.625	466	374.5	238.875	160.5	75.375	74.125	26	31.375	9.5	10.125	3.125	2.875	0.75	569.375	544.375	225.75	225.125	57.375	67	14.625	21.375	3.375	6.625	0.5	1	0	0	176.12399	139.129	188	117	17	11	58	46
L-Ascorbic acid	4-fluorobenzamide	No	OP	O=C1C(O)=C(O)C(C(O)CO)O1	Fc1ccc(C(=O)N)cc1	0.96047229	3.203939	-64592.992	-45919.805	-294290.59	-184524.64	-237.87376	-61.094421	-9.5547304	-9.86199	9.5547304	9.86199	-0.44292	-0.46634001	20.706345	18.779758	333.16336	303.58441	333.16336	303.58441	0	1	0	1	2	0	3	0	5	1	0	6	20	16	4	1	9	2	12	10	5	7	31.419012	28.838741	1.5709506	1.8024213	6	7	0	0	1	8	6	0	0	1	6	1	0	0	0	2.5964684	2.3101141	-2.5009716	-2.1809549	-0.69562441	-0.64028955	0.74367368	0.70537823	2.6227434	2.1939373	-2.6801896	-2.4582746	-0.82934767	-0.53807992	0.55678648	0.80591482	2.4504216	2.2552028	-2.3007514	-1.870954	-0.57124507	-0.49986199	0.82933503	0.85431087	2.8135939	2.4999866	11.619656	8.0602417	2	1	0.16666667	0.1	0	6	20	16	2	1	12	10	5	2	2	1	0.16666667	0.1	18	9	0	0	9.3009653	7.5604777	5.9671583	5.1729641	3.3618073	3.809401	3.5938582	4.5604777	5.5745859	4.6983771	3.1958475	2.7531488	1.5302567	2.0713673	1.7415817	2.9663265	2	0	2	0	1.2648042	1.118625	0.94384623	0.80752075	6	6	84.676659	7.1345716	28.339855	3.7964928	40.22583	-12.210882	40.754166	-7.9921207	0.000209652	0.000320187	0	0	2.51E+08	1.98E+09	-6.5535421	-1.1568439	2.51E+08	1.98E+09	-20.836882	-11.132439	1.3145007	3.8902905	10.810195	4.6158848	14.267927	7.439589	0.52833647	4.2187614	-0.79077744	-0.81678236	-0.45987651	-0.42274049	0.20419729	0.083852582	2.2362881	1.9866716	-0.93982822	-1.370327	-0.58208936	-0.26386139	0.06112713	0.19742072	2.1189663	2.0564928	-0.52164072	-0.42888248	-0.27547947	-0.21605732	0.24744362	0.19305076	2.4318523	2.2691667	0.086345121	0.012737607	6.2228479	2.3620028	10.283262	6.818965	2.6371441	2.2499313	-1.162369	1.068455	-1.2045313	1.068455	0.17346713	-1.4678738	0	0	2.2486045	4.4143071	3.7691567	3.6462815	-0.3312684	0	7.3029218	14	9.9075994	14	1.9227129	1	5.4272466	0	10.083333	8.1000004	3.8062284	3.4082839	1.8595041	2.2857144	8.6589355	5.1411953	3.2191904	2.0375628	1.5539644	1.3000227	2.322897	1.0475509	6	2	4	2	0	0	-1.253	1.002	0.40355	-1.93198	1.9420129	2.9925811	-64900.199	-45854.699	-292748.22	-183894.05	-249.86758	-61.112549	-9.5278902	-9.8385401	9.5278902	9.8385401	-0.51577997	-0.58873999	3.5380616	3.6606224	0	0.30403087	0.16856758	0.75833136	0.84480917	5	6	1	1	2	1	0	0	2.0448661	0.98409289	-2.0448661	-0.98409289	0.15636043	0.25353727	0.19187789	0.37177253	0	2.2085397	32.012836	17.061544	18.268377	9.0208454	8.458519	17.238026	41.296692	12.949531	0	0	14.708499	0	0	49.019615	0	0	0	0	0	0	11.908636	16.070677	13.566921	31.070162	6.6511192	0.36284682	0.67716181	0.29119816	0.58117402	0.29119816	0.23009294	0.63715321	0.32283816	0.70880181	0.41882598	0.34595501	0.092745222	58.739735	94.548569	47.140839	81.146294	47.140839	32.126675	103.14603	45.076206	114.74493	58.478485	56.005188	12.949531	0.5	0.5	1	1	1.3534585	3.1406932	-59869.68	-41918.805	-288439.88	-177800.31	-233.77657	-57.989578	-9.4807596	-9.8834496	9.4807596	9.8834496	-0.35505	-0.49904999	1086.2043	792.63965	320.25378	132.72563	798.79553	665.1803	1053.3595	787.37335	513.74237	650.1153	452.36594	111.38602	120.09608	31.1383	161.88576	139.62477	161.88576	139.62477	3	3	0	0	2.4833992	2.3868716	1	1	0.58333331	0.80000001	-1.4074	0.92460001	50.770454	32.897186	7.7454643	5.2587838	47.799404	9.1210184	71.696709	0	0	27.047791	10.486856	0	0	0	0	70.572739	0	0	0	14.960114	3.52562	3.4917901	34.862103	23.862217	50.770454	14.960114	50.770454	9.1210184	23.424154	3.185575	0	32.897186	0	70.572739	28.671722	5.2587838	0	0	2.2843928	2.1110718	1.2675908	1.3484192	0.67125833	0.23825771	107.22	43.09	0.65002245	0.72192812	4.5849624	4.321928	2.3822954	2.3442218	6.878418	6.3056221	161.88576	139.62477	186.60243	172.29155	139.25	124.375	174.07262	149.40187	13.566921	13.566921	0	17.742489	55.892551	86.372002	17.212255	12.949531	67.834602	31.30941	1.5037235	4.568294	0.034120392	0.16484201	3.1175654	3.0992005	2.866082	2.7293446	2.1995239	1.7850584	1.2295634	0.6602568	0.70091075	0.25925651	0.35531318	0.11003666	0.11602239	0.044519778	0.028843053	0.010078293	261.125	348.875	145.75	197.5	100.625	142.25	78.75	114	58.5	95.875	42.875	76.75	29.5	51.75	17	27.625	0.5	2.6925824	1	2.9154758	0.5	0.5	5.1234756	0.5	5.0497522	0.70710677	0.5	0.5	-2.1731808	-1.9891332	-2.1653619	-1.9867303	-2.1514442	-1.985678	-8.1708202	-6.658145	-7.1400108	-6.6081691	-7.037508	-6.4288044	1.2019773	1.1579359	296.25	189	412.875	262	317.125	166.5	145.875	46.875	70.75	17	30.875	7.875	10.125	3.375	2.875	0.75	0.73664594	0.17135325	0.3984127	0.077850878	0.75805932	0.29789823	0.67243654	0.31162587	0.710922	0.27473885	0.82510132	0.30035618	1.0717442	0.31552923	1.4806904	0.36928648	1.8366988	0.85033143	1.9375224	0.94210261	0.29023364	0.73290032	0.40335649	0.84890312	0.59403473	1.2187068	0.67416459	3.1337507	0.89579773	4.5908208	1.23636	5.2666216	2.0253711	5.7461066	3.3292043	5.5868449	1.2300291	1.2334358	297.14743	267.13998	365.5	329.5	865.625	735	638.625	483.875	374.5	234	160.5	68.125	74.125	24.375	31.375	8.875	10.125	3.375	2.875	0.75	569.375	546	225.75	221.875	57.375	67.5	14.625	21.25	3.375	7.375	0.5	1	0	0	176.12399	139.129	188	120	17	11	58	46
L-Ascorbic acid	2-aminobenzamide	No	OP	O=C1C(O)=C(O)C(C(O)CO)O1	O=C(N)c1c(N)cccc1	0.96047229	2.2189722	-64592.992	-40148.902	-294290.59	-183499.97	-237.87376	-20.53467	-9.5547304	-8.63622	9.5547304	8.63622	-0.44292	0.053100001	20.706345	20.656343	333.16336	308.10962	333.16336	308.10962	0	1	0	1	2	0	3	0	5	1	0	6	20	18	4	2	9	3	12	10	5	6	31.419012	29.407166	1.5709506	1.6337314	6	7	0	0	0	8	8	0	0	2	6	1	0	0	0	2.5964684	2.4522195	-2.5009716	-2.2480648	-0.69562441	-0.58885878	0.74367368	0.64241576	2.6227434	2.2159851	-2.6801896	-2.4759295	-0.82934767	-0.50403792	0.55678648	0.71410692	2.4504216	2.3075993	-2.3007514	-1.9053283	-0.57124507	-0.43794417	0.82933503	0.78835034	2.8135939	2.5501466	11.619656	8.3836555	2	1	0.16666667	0.1	0	6	20	18	2	1	12	10	5	2	2	1	0.16666667	0.1	18	11	0	0	9.3009653	7.5604777	5.9671583	5.3723497	3.3618073	3.809401	3.5938582	4.5604777	5.5745859	4.7152143	3.1958475	2.8588247	1.5302567	2.0773504	1.7415817	2.9831634	2	0	2	0	1.2648042	1.0295198	0.94384623	0.7406894	6	5	84.676659	6.3706112	28.339855	3.4829121	40.22583	-16.029202	40.754166	-11.524814	0.000209652	-1.05E-05	0	0	2.51E+08	1.60E+10	-6.5535421	-1.43739	2.51E+08	1.60E+10	-20.836882	-15.792413	1.3145007	4.9415522	10.810195	8.9780388	14.267927	9.4709711	0.52833647	4.5043888	-0.79077744	-0.81865031	-0.45987651	-0.39763567	0.20419729	0.088898718	2.2362881	2.0497088	-0.93982822	-1.3712355	-0.58208936	-0.27037066	0.06112713	0.16414806	2.1189663	2.1414514	-0.52164072	-0.42923671	-0.27547947	-0.20552336	0.24744362	0.20823753	2.4318523	2.3566337	0.086345121	0.032059215	6.2228479	2.8666456	10.283262	8.6487761	2.6371441	1.0265099	-1.162369	0.30501065	-1.2045313	0.30501065	0.17346713	-1.0237041	0	0	2.2486045	4.5330167	3.7691567	3.9539866	-0.3312684	0	7.3029218	14	9.9075994	14	1.9227129	1	5.4272466	0	10.083333	8.1000004	3.8062284	3.4082839	1.8595041	1.9911112	8.6589355	4.929759	3.2191904	1.9419332	1.5539644	1.0737507	2.322897	0.95732629	6	3	4	4	0	0	-1.253	0.175	0.40355	-1.35788	1.9420129	2.6798637	-64900.199	-40233.883	-292748.22	-182483.59	-249.86758	-14.18499	-9.5278902	-9.05373	9.5278902	9.05373	-0.51577997	-0.13756	3.5380616	3.8726499	1	0.30403087	0.35404745	0.75833136	0.69511789	5	6	1	1	2	1	0	0	2.0448661	1.147725	-2.0448661	-1.147725	0.15636043	0.21869878	0.19187789	0.31873158	0	6.6995511	32.012836	19.270084	18.268377	17.238026	8.458519	17.238026	41.296692	0	0	12.949531	14.708499	0	0	24.509808	0	24.509808	0	0	0	0	0	16.070677	13.566921	31.070162	13.302238	0.36284682	0.73326886	0.29119816	0.50835174	0.29119816	0.17998688	0.63715321	0.26673114	0.70880181	0.49164829	0.34595501	0.086744271	58.739735	109.4653	47.140839	75.888779	47.140839	26.86916	103.14603	39.818691	114.74493	73.395218	56.005188	12.949531	0.5	0.40000001	1	0.66666669	1.3534585	2.4189439	-59869.68	-36224.391	-288439.88	-177306	-233.77657	-17.047489	-9.4807596	-8.7795601	9.4807596	8.7795601	-0.35505	-0.05291	1086.2043	637.98816	320.25378	220.45862	798.79553	432.83667	1053.3595	622.68097	513.74237	254.52158	452.36594	365.53561	120.09608	17.930964	161.88576	149.284	161.88576	149.284	3	3	0	0	2.4833992	2.1646671	1	1	0.58333331	0.80000001	-1.4074	0.36770001	50.770454	65.794373	7.7454643	5.2587838	47.799404	0	71.696709	0	0	27.047791	10.486856	0	0	0	0	70.572739	0	0	0	2.7567475	3.52562	3.9372301	34.862103	23.862217	50.770454	0	50.770454	0	23.424154	3.185575	0	35.653934	0	103.46992	28.671722	5.2587838	0	0	2.2843928	1.984935	1.2675908	1.6106752	0.67125833	0.35540438	107.22	69.110001	0.65002245	0.72192812	4.5849624	4.321928	2.3822954	2.1508632	6.878418	6.3392239	161.88576	149.284	186.60243	183.82065	139.25	132.25	174.07262	157.31451	13.566921	13.566921	0	35.484978	55.892551	72.142067	17.212255	12.949531	67.834602	49.051899	1.5037235	4.9430699	0.034120392	0.12181619	3.1175654	3.0457585	2.866082	2.4584846	2.1995239	1.4624206	1.2295634	0.74552757	0.70091075	0.40909031	0.35531318	0.16227962	0.11602239	0.046907317	0.028843053	0.009688074	261.125	391.75	145.75	223.125	100.625	161.125	78.75	141.75	58.5	121.875	42.875	99.5	29.5	58.5	17	26.625	0.5	1.5	1	1.8708287	0.5	0.5	5.1234756	0.5	5.0497522	0.5	0.5	0.70710677	-2.1731808	-2.289876	-2.1653619	-2.2656791	-2.1514442	-2.2632754	-8.1708202	-6.5443988	-7.1400108	-6.4676003	-7.037508	-6.3844833	1.2019773	1.1543583	296.25	107.75	412.875	119.75	317.125	86.75	145.875	46.625	70.75	26.375	30.875	11.375	10.125	3.375	2.875	0.75	0.73664594	0.2412723	0.3984127	0.093474425	0.75805932	1.3850446	0.67243654	1.2607645	0.710922	1.4270899	0.82510132	1.713975	1.0717442	1.9282697	1.4806904	1.8566084	1.8366988	0.81833237	1.9375224	0.40691942	0.29023364	0.70068598	0.40335649	1.6926985	0.59403473	2.4731805	0.67416459	3.0386999	0.89579773	3.532249	1.23636	4.1434016	2.0253711	5.2007809	3.3292043	5.1734214	1.2300291	1.2566659	297.14743	274.73492	365.5	345.25	865.625	744.5	638.625	452.375	374.5	225.125	160.5	88.25	74.125	38.875	31.375	13.25	10.125	3.375	2.875	0.75	569.375	636.75	225.75	332.625	57.375	138.375	14.625	41.625	3.375	12.5	0.5	1.875	0	0	176.12399	136.15399	188	114	17	12	58	46
L-Ascorbic acid	3-aminobenzamide	Yes	OP	O=C1C(O)=C(O)C(C(O)CO)O1	O=C(N)c1cc(N)ccc1	0.96047229	2.9128702	-64592.992	-40146.035	-294290.59	-180242.09	-237.87376	-17.667191	-9.5547304	-8.7824402	9.5547304	8.7824402	-0.44292	-0.016759999	20.706345	20.656343	333.16336	309.42484	333.16336	309.42484	0	1	0	1	2	0	3	0	5	1	0	6	20	18	4	2	9	3	12	10	5	6	31.419012	29.407166	1.5709506	1.6337314	6	7	0	0	0	8	8	0	0	2	6	1	0	0	0	2.5964684	2.3725212	-2.5009716	-2.2426498	-0.69562441	-0.62760341	0.74367368	0.67294776	2.6227434	2.2047243	-2.6801896	-2.4631865	-0.82934767	-0.55508518	0.55678648	0.72158754	2.4504216	2.3067453	-2.3007514	-1.9001088	-0.57124507	-0.46194521	0.82933503	0.82784945	2.8135939	2.5379484	11.619656	8.3836555	2	1	0.16666667	0.1	0	6	20	18	2	1	12	10	5	2	2	1	0.16666667	0.1	18	11	0	0	9.3009653	7.5604777	5.9671583	5.3723497	3.3618073	3.809401	3.5938582	4.5604777	5.5745859	4.6983771	3.1958475	2.8528416	1.5302567	2.0713673	1.7415817	2.9663265	2	0	2	0	1.2648042	1.0246773	0.94384623	0.7406894	6	5	84.676659	-8.358572	28.339855	3.4305058	40.22583	-28.715572	40.754166	-23.698578	0.000209652	1.13E-14	0	0	2.51E+08	3.17E+09	-6.5535421	-3.3980589	2.51E+08	3.17E+09	-20.836882	-16.74366	1.3145007	4.786902	10.810195	7.1527019	14.267927	7.1225986	0.52833647	5.0169935	-0.79077744	-0.81848097	-0.45987651	-0.41643015	0.20419729	0.10439644	2.2362881	2.0406981	-0.93982822	-1.3703313	-0.58208936	-0.29977974	0.06112713	0.17295158	2.1189663	2.1367977	-0.52164072	-0.42874932	-0.27547947	-0.21806337	0.24744362	0.22748029	2.4318523	2.3474839	0.086345121	0	6.2228479	2.9605122	10.283262	8.4000216	2.6371441	1.1327678	-1.162369	0.3272489	-1.2045313	0.3272489	0.17346713	-1.0333688	0	0	2.2486045	4.5120902	3.7691567	3.9511769	-0.3312684	0	7.3029218	14	9.9075994	14	1.9227129	1	5.4272466	0	10.083333	8.1000004	3.8062284	3.4082839	1.8595041	2.2857144	8.6589355	4.929759	3.2191904	1.9419332	1.5539644	1.232622	2.322897	0.95732629	6	3	4	4	0	0	-1.253	0.214	0.40355	-1.35788	1.9420129	2.9622891	-64900.199	-40231.828	-292748.22	-179540.73	-249.86758	-12.05693	-9.5278902	-9.0565796	9.5278902	9.0565796	-0.51577997	-0.2687	3.5380616	3.8689115	1	0.30403087	0.2592518	0.75833136	0.74074817	5	6	1	1	2	1	0	0	2.0448661	1.1207165	-2.0448661	-1.1207165	0.15636043	0.22267117	0.19187789	0.32645026	0	8.9080906	32.012836	17.061544	18.268377	17.238026	8.458519	17.238026	41.296692	12.949531	0	0	14.708499	0	0	36.764713	0	12.254904	0	0	0	0	0	16.070677	13.566921	31.070162	13.302238	0.36284682	0.73326886	0.29119816	0.50835174	0.29119816	0.17998688	0.63715321	0.26673114	0.70880181	0.49164829	0.34595501	0.086744271	58.739735	109.4653	47.140839	75.888779	47.140839	26.86916	103.14603	39.818691	114.74493	73.395218	56.005188	12.949531	0.5	0.40000001	1	0.66666669	1.3534585	3.3761637	-59869.68	-36223.77	-288439.88	-174455.06	-233.77657	-16.428181	-9.4807596	-8.8336496	9.4807596	8.8336496	-0.35505	-0.29469001	1086.2043	726.82916	320.25378	188.43179	798.79553	538.3974	1053.3595	726.82916	513.74237	201.24573	452.36594	525.58344	120.09608	0	161.88576	149.284	161.88576	149.284	3	3	0	0	2.4833992	2.3104734	1	1	0.58333331	0.1	-1.4074	0.36770001	50.770454	65.794373	7.7454643	5.2587838	47.799404	0	71.696709	0	0	27.047791	10.486856	0	0	0	0	70.572739	0	0	0	2.7567475	3.52562	3.9372301	34.862103	23.862217	50.770454	0	50.770454	0	23.424154	3.185575	0	35.653934	0	103.46992	28.671722	5.2587838	0	0	2.2843928	2.2819862	1.2675908	1.4450009	0.67125833	0	107.22	69.110001	0.65002245	0.72192812	4.5849624	4.321928	2.3822954	2.2245147	6.878418	6.3255587	161.88576	149.284	186.60243	183.82065	139.25	132.875	174.07262	157.33577	13.566921	13.566921	0	35.484978	55.892551	72.142067	17.212255	12.949531	67.834602	49.051899	1.5037235	3.8083701	0.034120392	0.12455545	3.1175654	3.1180155	2.866082	2.6794379	2.1995239	1.6518432	1.2295634	0.74670166	0.70091075	0.36872867	0.35531318	0.1253714	0.11602239	0.040583614	0.028843053	0.007031963	261.125	402.75	145.75	235.125	100.625	166	78.75	137	58.5	116	42.875	97.125	29.5	68	17	40	0.5	0.5	1	6.5192022	0.5	6.5	5.1234756	0.5	5.0497522	0.5	0.5	1	-2.1731808	-2.130549	-2.1653619	-2.1158719	-2.1514442	-2.086416	-8.1708202	-6.4716015	-7.1400108	-6.3655396	-7.037508	-6.1932883	1.2019773	1.1638968	296.25	115.25	412.875	127.75	317.125	99.375	145.875	43.375	70.75	21.5	30.875	9.5	10.125	3	2.875	0.625	0.73664594	0.20557229	0.3984127	0.077554747	0.75805932	0.99976277	0.67243654	0.91752177	0.710922	0.9850108	0.82510132	1.1728066	1.0717442	1.2709842	1.4806904	1.2141224	1.8366988	0.62740135	1.9375224	0.53619069	0.29023364	0.48903179	0.40335649	1.0544099	0.59403473	1.7602912	0.67416459	2.3844273	0.89579773	2.8466473	1.23636	4.1100221	2.0253711	5.5357985	3.3292043	5.4688854	1.2300291	1.2454638	297.14743	276.60376	365.5	344.5	865.625	790.75	638.625	490.75	374.5	237.75	160.5	86.875	74.125	34.125	31.375	10.625	10.125	3	2.875	0.625	569.375	675.5	225.75	363	57.375	138.375	14.625	43.5	3.375	12.625	0.5	1.125	0	0	176.12399	136.15399	188	117	17	11	58	46
L-Ascorbic acid	4-aminobenzamide	No	OP	O=C1C(O)=C(O)C(C(O)CO)O1	O=C(N)c1ccc(N)cc1	0.96047229	4.4805217	-64592.992	-40146.586	-294290.59	-179483.05	-237.87376	-10.32704	-9.5547304	-8.7868795	9.5547304	8.7868795	-0.44292	-0.032740001	20.706345	20.656343	333.16336	312.63528	333.16336	312.63528	0	1	0	1	2	0	3	0	5	1	0	6	20	18	4	2	9	3	12	10	5	6	31.419012	29.407166	1.5709506	1.6337314	6	7	0	0	0	8	8	0	0	2	6	1	0	0	0	2.5964684	2.3101141	-2.5009716	-2.2409937	-0.69562441	-0.65709436	0.74367368	0.6985597	2.6227434	2.2014573	-2.6801896	-2.4608822	-0.82934767	-0.56988186	0.55678648	0.73287308	2.4504216	2.3064835	-2.3007514	-1.8985142	-0.57124507	-0.48230898	0.82933503	0.85955071	2.8135939	2.5343852	11.619656	8.3836555	2	1	0.16666667	0.1	0	6	20	18	2	1	12	10	5	2	2	1	0.16666667	0.1	18	11	0	0	9.3009653	7.5604777	5.9671583	5.3723497	3.3618073	3.809401	3.5938582	4.5604777	5.5745859	4.6983771	3.1958475	2.8528416	1.5302567	2.0713673	1.7415817	2.9663265	2	0	2	0	1.2648042	1.0217936	0.94384623	0.7406894	6	6	84.676659	-5.0843997	28.339855	3.3151786	40.22583	-25.536432	40.754166	-20.521086	0.000209652	7.51E-14	0	0	2.51E+08	7.04E+09	-6.5535421	-1.4797304	2.51E+08	7.04E+09	-20.836882	-16.780739	1.3145007	4.7982702	10.810195	6.7852702	14.267927	7.3232369	0.52833647	5.0153461	-0.79077744	-0.81820464	-0.45987651	-0.42756274	0.20419729	0.1055593	2.2362881	2.0364206	-0.93982822	-1.3704008	-0.58208936	-0.30048057	0.06112713	0.17859694	2.1189663	2.1343236	-0.52164072	-0.42876142	-0.27547947	-0.22719409	0.24744362	0.23269668	2.4318523	2.3429961	0.086345121	0	6.2228479	2.9153798	10.283262	8.605938	2.6371441	1.2316905	-1.162369	0.29679665	-1.2045313	0.29679665	0.17346713	-1.0096807	0	0	2.2486045	4.5291176	3.7691567	3.9534633	-0.3312684	0	7.3029218	14	9.9075994	14	1.9227129	1	5.4272466	0	10.083333	8.1000004	3.8062284	3.4082839	1.8595041	2.2857144	8.6589355	4.929759	3.2191904	1.9419332	1.5539644	1.232622	2.322897	0.95732629	6	3	4	4	0	0	-1.253	0.177	0.40355	-1.35788	1.9420129	2.9372461	-64900.199	-40234.129	-292748.22	-178776.42	-249.86758	-14.45479	-9.5278902	-9.0775003	9.5278902	9.0775003	-0.51577997	-0.19419999	3.5380616	3.8689115	1	0.30403087	0.17424335	0.75833136	0.82575667	5	6	1	1	2	1	0	0	2.0448661	1.1186724	-2.0448661	-1.1186724	0.15636043	0.22303516	0.19187789	0.32704726	0	8.9080906	32.012836	17.061544	18.268377	17.238026	8.458519	17.238026	41.296692	12.949531	0	0	14.708499	0	0	49.019615	0	0	0	0	0	0	0	16.070677	13.566921	31.070162	13.302238	0.36284682	0.73326886	0.29119816	0.50835174	0.29119816	0.17998688	0.63715321	0.26673114	0.70880181	0.49164829	0.34595501	0.086744271	58.739735	109.4653	47.140839	75.888779	47.140839	26.86916	103.14603	39.818691	114.74493	73.395218	56.005188	12.949531	0.5	0.5	1	1	1.3534585	4.1594172	-59869.68	-36224.359	-288439.88	-173775.84	-233.77657	-17.015091	-9.4807596	-8.8759699	9.4807596	8.8759699	-0.35505	-0.28913999	1086.2043	770.76691	320.25378	134.30101	798.79553	636.46588	1053.3595	770.76691	513.74237	235.88615	452.36594	534.88074	120.09608	0	161.88576	149.284	161.88576	149.284	3	3	0	0	2.4833992	2.3792841	1	1	0.58333331	0.80000001	-1.4074	0.36770001	50.770454	65.794373	7.7454643	5.2587838	47.799404	0	71.696709	0	0	27.047791	10.486856	0	0	0	0	70.572739	0	0	0	2.7567475	3.52562	3.9372301	34.862103	23.862217	50.770454	0	50.770454	0	23.424154	3.185575	0	35.653934	0	103.46992	28.671722	5.2587838	0	0	2.2843928	2.3901646	1.2675908	1.3323669	0.67125833	0	107.22	69.110001	0.65002245	0.72192812	4.5849624	4.321928	2.3822954	2.3442218	6.878418	6.3056221	161.88576	149.284	186.60243	183.82065	139.25	133.25	174.07262	157.70715	13.566921	13.566921	0	35.484978	55.892551	72.142067	17.212255	12.949531	67.834602	49.051899	1.5037235	3.2090032	0.034120392	0.14659829	3.1175654	3.1553359	2.866082	2.8464582	2.1995239	1.7411575	1.2295634	0.72103351	0.70091075	0.32198253	0.35531318	0.10467169	0.11602239	0.037697069	0.028843053	0.011020286	261.125	401.625	145.75	235.625	100.625	167.375	78.75	135.25	58.5	111	42.875	89.875	29.5	68.5	17	42.25	0.5	0.5	1	0.5	0.5	0.70710677	5.1234756	0.5	5.0497522	0.5	0.5	0.70710677	-2.1731808	-2.1138227	-2.1653619	-2.0892086	-2.1514442	-2.088433	-8.1708202	-6.6319566	-7.1400108	-6.5329041	-7.037508	-6.4730902	1.2019773	1.168901	296.25	126.25	412.875	151.375	317.125	103.875	145.875	37.25	70.75	16.625	30.875	8	10.125	2.75	2.875	0.875	0.73664594	0.17176998	0.3984127	0.071164511	0.75805932	0.61077356	0.67243654	0.60461211	0.710922	0.65250081	0.82510132	0.68821162	1.0717442	0.66166556	1.4806904	0.66872382	1.8366988	0.54130256	1.9375224	0.57792807	0.29023364	0.089084595	0.40335649	0.31494364	0.59403473	0.89099669	0.67416459	1.6247994	0.89579773	2.5816176	1.23636	4.516726	2.0253711	5.7285838	3.3292043	5.6036353	1.2300291	1.2357669	297.14743	275.84085	365.5	340.875	865.625	805.625	638.625	518.75	374.5	238.125	160.5	79.625	74.125	28.75	31.375	9.625	10.125	2.75	2.875	0.875	569.375	679.375	225.75	367.375	57.375	134.25	14.625	42.375	3.375	12.125	0.5	1.625	0	0	176.12399	136.15399	188	120	17	11	58	46
L-Ascorbic acid	2-methoxybenzamide	No	OP	O=C1C(O)=C(O)C(C(O)CO)O1	O=C(N)c1c(OC)cccc1	0.96047229	2.995384	-64592.992	-46021.211	-294290.59	-220117.41	-237.87376	-52.575859	-9.5547304	-9.8292398	9.5547304	9.8292398	-0.44292	-0.22973999	20.706345	22.785137	333.16336	331.2854	333.16336	331.2854	0	1	0	1	2	0	3	0	5	2	0	6	20	20	4	1	9	3	12	11	5	7	31.419012	31.909237	1.5709506	1.5954618	6	8	0	0	0	8	9	0	0	1	6	2	0	0	0	2.5964684	2.4881821	-2.5009716	-2.2654669	-0.69562441	-0.60670066	0.74367368	0.59648627	2.6227434	2.243989	-2.6801896	-2.4597352	-0.82934767	-0.52045107	0.55678648	0.70086473	2.4504216	2.3465519	-2.3007514	-1.9759095	-0.57124507	-0.42278418	0.82933503	0.77380407	2.8135939	2.5452759	11.619656	12.052863	2	2	0.16666667	0.18181819	0	6	20	20	2	1	12	11	5	2	2	2	0.16666667	0.18181819	18	13	0	0	9.3009653	8.2675848	5.9671583	6.203248	3.3618073	4.809401	3.5938582	5.5604777	5.5745859	5.2532187	3.1958475	3.1825221	1.5302567	2.0773504	1.7415817	2.9831634	2	0	2	0	1.2648042	1.0205232	0.94384623	0.7401346	6	5	84.676659	9.1858606	28.339855	3.6539509	40.22583	-17.504257	40.754166	-12.714058	0.000209652	7.42E-05	0	0	2.51E+08	2.90E+11	-6.5535421	-5.1534839	2.51E+08	2.90E+11	-20.836882	-10.024281	1.3145007	4.1390438	10.810195	9.4207306	14.267927	14.10685	0.52833647	4.7901993	-0.79077744	-0.81727076	-0.45987651	-0.41602466	0.20419729	0.041961316	2.2362881	2.090493	-0.93982822	-1.3703688	-0.58208936	-0.30818439	0.06112713	0.14831755	2.1189663	2.1930437	-0.52164072	-0.48356402	-0.27547947	-0.20568039	0.24744362	0.16514039	2.4318523	2.3768101	0.086345121	0.11476196	6.2228479	2.8410974	10.283262	7.4527621	2.6371441	2.8699589	-1.162369	0.96922112	-1.2045313	0.96922112	0.17346713	-1.462338	0	0	2.2486045	4.470387	3.7691567	4.2481294	-0.3312684	0	7.3029218	14	9.9075994	14	1.9227129	1	5.4272466	0	10.083333	9.090909	3.8062284	4.1326532	1.8595041	2.2145329	8.6589355	6.1692924	3.2191904	2.6813617	1.5539644	1.3794875	2.322897	1.5038276	6	3	4	2	0	0	-1.253	0.80299997	0.40355	-1.68738	1.9420129	3.8320785	-64900.199	-46155.191	-292748.22	-217576.3	-249.86758	-52.745579	-9.5278902	-9.2454205	9.5278902	9.2454205	-0.51577997	-0.1874	3.5380616	4.2549458	0	0.30403087	0.4524762	0.75833136	0.65973771	5	6	1	1	2	2	0	0	2.0448661	1.178712	-2.0448661	-1.178712	0.15636043	0.2137899	0.19187789	0.31032941	0	24.997658	32.012836	40.524761	18.268377	0	8.458519	17.238026	41.296692	0	0	12.949531	14.708499	0	0	24.509808	0	24.509808	0	0	0	0	0	16.070677	13.566921	31.070162	9.1548758	0.36284682	0.78697503	0.29119816	0.42843127	0.29119816	0.1356919	0.63715321	0.21302497	0.70880181	0.57156873	0.34595501	0.077333078	58.739735	131.78006	47.140839	71.741409	47.140839	22.721796	103.14603	35.671326	114.74493	95.709976	56.005188	12.949531	0.5	0.40000001	1	0.66666669	1.3534585	3.1997139	-59869.68	-42331.336	-288439.88	-213919.22	-233.77657	-46.415001	-9.4807596	-9.5819902	9.4807596	9.5819902	-0.35505	-0.27965	1086.2043	748.55542	320.25378	320.70947	798.79553	467.61383	1053.3595	708.78748	513.74237	284.96066	452.36594	415.4754	120.09608	48.119312	161.88576	167.45139	161.88576	167.45139	3	3	0	0	2.4833992	2.2252886	1	1	0.58333331	0.81818181	-1.4074	0.79409999	50.770454	43.897076	7.7454643	5.2587838	47.799404	0	71.696709	0	0	27.047791	10.486856	35.383869	0	0	0	70.572739	0	0	0	5.2434282	3.52562	4.1511898	34.862103	23.862217	50.770454	10.999887	50.770454	0	23.424154	8.4290028	0	32.897186	0	70.572739	28.671722	5.2587838	0	35.383869	2.2843928	2.0149269	1.2675908	1.5749452	0.67125833	0.68258744	107.22	52.32	0.65002245	0.68403846	4.5849624	4.4594316	2.3822954	2.2482128	6.878418	6.6247077	161.88576	167.45139	186.60243	204.23987	139.25	148.125	174.07262	175.71942	13.566921	16.070677	0	17.742489	55.892551	109.55946	17.212255	12.949531	67.834602	33.813168	1.5037235	4.0601296	0.034120392	0.15315774	3.1175654	2.8882437	2.866082	2.047636	2.1995239	1.1467565	1.2295634	0.61992443	0.70091075	0.33780265	0.35531318	0.17412442	0.11602239	0.06564714	0.028843053	0.014935332	261.125	429.625	145.75	243.625	100.625	187.125	78.75	170.625	58.5	153.375	42.875	119.25	29.5	54.875	17	21.125	0.5	6.9462218	1	0.5	0.5	6.9641943	5.1234756	0.5	5.0497522	5.6789083	0.5	5.8736701	-2.1731808	-2.1979072	-2.1653619	-2.1844244	-2.1514442	-2.1637459	-8.1708202	-6.5606351	-7.1400108	-6.5491452	-7.037508	-6.4149785	1.2019773	1.1639451	296.25	158.875	412.875	169.75	317.125	120.625	145.875	58.25	70.75	28	30.875	14.625	10.125	5.625	2.875	1.25	0.73664594	0.18704075	0.3984127	0.090842493	0.75805932	1.1345094	0.67243654	1.0050646	0.710922	1.1391844	0.82510132	1.3472755	1.0717442	1.5076864	1.4806904	1.6306984	1.8366988	0.93731308	1.9375224	0.82503015	0.29023364	0.69701868	0.40335649	1.8703523	0.59403473	2.5844564	0.67416459	2.8060052	0.89579773	2.9317362	1.23636	3.2543135	2.0253711	3.5785017	3.3292043	3.3773339	1.2300291	1.290599	297.14743	297.052	365.5	383.375	865.625	716	638.625	387.75	374.5	194.875	160.5	81.125	74.125	35	31.375	15.5	10.125	5.625	2.875	1.25	569.375	557.125	225.75	218	57.375	74.25	14.625	22.875	3.375	7	0.5	0.875	0	0	176.12399	151.16499	188	150	17	14	58	50
L-Ascorbic acid	3-methoxybenzamide	No	OP	O=C1C(O)=C(O)C(C(O)CO)O1	O=C(N)c1cc(OC)ccc1	0.96047229	2.4372683	-64592.992	-46021.992	-294290.59	-214664.83	-237.87376	-53.3853	-9.5547304	-9.2864799	9.5547304	9.2864799	-0.44292	-0.23553	20.706345	22.785137	333.16336	336.28265	333.16336	336.28265	0	1	0	1	2	0	3	0	5	2	0	6	20	20	4	1	9	3	12	11	5	7	31.419012	31.909237	1.5709506	1.5954618	6	8	0	0	0	8	9	0	0	1	6	2	0	0	0	2.5964684	2.3716021	-2.5009716	-2.2609313	-0.69562441	-0.6138984	0.74367368	0.58952153	2.6227434	2.2287364	-2.6801896	-2.4584732	-0.82934767	-0.53748995	0.55678648	0.68307871	2.4504216	2.3453846	-2.3007514	-1.9707453	-0.57124507	-0.42037818	0.82933503	0.77024698	2.8135939	2.5346987	11.619656	12.052863	2	2	0.16666667	0.18181819	0	6	20	20	2	1	12	11	5	2	2	2	0.16666667	0.18181819	18	13	0	0	9.3009653	8.2675848	5.9671583	6.203248	3.3618073	4.809401	3.5938582	5.5604777	5.5745859	5.236382	3.1958475	3.1765389	1.5302567	2.0713673	1.7415817	2.9663265	2	0	2	0	1.2648042	1.0222485	0.94384623	0.7401346	6	6	84.676659	6.3951464	28.339855	3.5340168	40.22583	-19.41781	40.754166	-7.9871197	0.000209652	9.01E-05	0	0	2.51E+08	4.57E+10	-6.5535421	-5.2762184	2.51E+08	4.57E+10	-20.836882	-12.224558	1.3145007	4.1874585	10.810195	10.522232	14.267927	6.6607008	0.52833647	11.43069	-0.79077744	-0.81699502	-0.45987651	-0.43150508	0.20419729	0.04745524	2.2362881	2.0783234	-0.93982822	-1.3703276	-0.58208936	-0.34432814	0.06112713	0.14298879	2.1189663	2.1860728	-0.52164072	-0.48338237	-0.27547947	-0.20834	0.24744362	0.16043587	2.4318523	2.3665345	0.086345121	0.014320168	6.2228479	2.9072011	10.283262	7.5155182	2.6371441	2.940567	-1.162369	0.92007327	-1.2045313	0.92007327	0.17346713	-1.4282674	0	0	2.2486045	4.4551148	3.7691567	4.2460785	-0.3312684	0	7.3029218	14	9.9075994	14	1.9227129	1	5.4272466	0	10.083333	9.090909	3.8062284	4.1326532	1.8595041	2.5	8.6589355	6.1692924	3.2191904	2.6813617	1.5539644	1.557312	2.322897	1.5038276	6	3	4	2	0	0	-1.253	0.84200001	0.40355	-1.68738	1.9420129	2.4007616	-64900.199	-46150.121	-292748.22	-213193.36	-249.86758	-47.803028	-9.5278902	-9.1571102	9.5278902	9.1571102	-0.51577997	-0.40705001	3.5380616	4.2512074	0	0.30403087	0.29971701	0.75833136	0.70388353	5	6	1	1	2	2	0	0	2.0448661	1.1404934	-2.0448661	-1.1404934	0.15636043	0.21883751	0.19187789	0.3207891	0	27.206198	32.012836	38.316223	18.268377	0	8.458519	17.238026	41.296692	12.949531	0	0	14.708499	0	0	36.764713	0	12.254904	0	0	0	0	0	16.070677	13.566921	31.070162	9.1548758	0.36284682	0.78697503	0.29119816	0.42843127	0.29119816	0.1356919	0.63715321	0.21302497	0.70880181	0.57156873	0.34595501	0.077333078	58.739735	131.78006	47.140839	71.741409	47.140839	22.721796	103.14603	35.671326	114.74493	95.709976	56.005188	12.949531	0.5	0.5	1	1	1.3534585	2.4602141	-59869.68	-42333.41	-288439.88	-209065.2	-233.77657	-52.27676	-9.4807596	-9.3828201	9.4807596	9.3828201	-0.35505	-0.35644999	1086.2043	902.12683	320.25378	269.89685	798.79553	633.85114	1053.3595	900.50568	513.74237	277.06885	452.36594	623.40216	120.09608	1.6558236	161.88576	167.45139	161.88576	167.45139	3	3	0	0	2.4833992	2.442914	1	1	0.58333331	0.18181819	-1.4074	0.79409999	50.770454	43.897076	7.7454643	5.2587838	47.799404	0	71.696709	0	0	27.047791	10.486856	35.383869	0	0	0	70.572739	0	0	0	5.2434282	3.52562	4.1511898	34.862103	23.862217	50.770454	10.999887	50.770454	0	23.424154	8.4290028	0	32.897186	0	70.572739	28.671722	5.2587838	0	35.383869	2.2843928	2.3334084	1.2675908	1.5964022	0.67125833	0.27923176	107.22	52.32	0.65002245	0.68403846	4.5849624	4.4594316	2.3822954	2.4086046	6.878418	6.6027679	161.88576	167.45139	186.60243	204.23987	139.25	147.875	174.07262	170.41339	13.566921	16.070677	0	17.742489	55.892551	109.55946	17.212255	12.949531	67.834602	33.813168	1.5037235	5.0051484	0.034120392	0.19775978	3.1175654	2.941407	2.866082	2.2728724	2.1995239	1.3862908	1.2295634	0.56084126	0.70091075	0.23217136	0.35531318	0.092002586	0.11602239	0.033553623	0.028843053	0.005790888	261.125	439	145.75	256.125	100.625	193.125	78.75	163	58.5	131.375	42.875	98.25	29.5	57.875	17	33	0.5	6.5	1	6.5192022	0.5	0.5	5.1234756	0.5	5.0497522	0.5	0.5	0.70710677	-2.1731808	-2.1421161	-2.1653619	-2.1287825	-2.1514442	-2.1233294	-8.1708202	-6.4073396	-7.1400108	-6.3706994	-7.037508	-6.1575761	1.2019773	1.1720406	296.25	153.5	412.875	192.25	317.125	135.25	145.875	47.125	70.75	17.75	30.875	7.125	10.125	2.875	2.875	0.625	0.73664594	0.1223301	0.3984127	0.048312884	0.75805932	0.6557731	0.67243654	0.57908589	0.710922	0.65317345	0.82510132	0.77698535	1.0717442	0.94503182	1.4806904	0.96026289	1.8366988	0.76151299	1.9375224	0.48754361	0.29023364	0.68025154	0.40335649	1.3320113	0.59403473	2.0154154	0.67416459	2.9007404	0.89579773	4.3531113	1.23636	5.1898084	2.0253711	5.6365938	3.3292043	5.6027002	1.2300291	1.2812666	297.14743	298.92297	365.5	383	865.625	743.25	638.625	430.375	374.5	202.875	160.5	67	74.125	23.625	31.375	7.875	10.125	2.875	2.875	0.625	569.375	589.75	225.75	238.125	57.375	67.625	14.625	19.875	3.375	5.875	0.5	0.75	0	0	176.12399	151.16499	188	156	17	13	58	50
L-Ascorbic acid	4-methoxybenzamide	Yes	OP	O=C1C(O)=C(O)C(C(O)CO)O1	O=C(N)c1ccc(OC)cc1	0.96047229	2.7908022	-64592.992	-46022.719	-294290.59	-212638.92	-237.87376	-54.113819	-9.5547304	-9.3162498	9.5547304	9.3162498	-0.44292	-0.16508999	20.706345	22.785137	333.16336	335.47723	333.16336	335.47723	0	1	0	1	2	0	3	0	5	2	0	6	20	20	4	1	9	3	12	11	5	7	31.419012	31.909237	1.5709506	1.5954618	6	8	0	0	0	8	9	0	0	1	6	2	0	0	0	2.5964684	2.2813592	-2.5009716	-2.259567	-0.69562441	-0.60869431	0.74367368	0.61790943	2.6227434	2.2241788	-2.6801896	-2.4582722	-0.82934767	-0.52005011	0.55678648	0.67466301	2.4504216	2.3450496	-2.3007514	-1.9693396	-0.57124507	-0.4403376	0.82933503	0.78541851	2.8135939	2.5315619	11.619656	12.052863	2	2	0.16666667	0.18181819	0	6	20	20	2	1	12	11	5	2	2	2	0.16666667	0.18181819	18	13	0	0	9.3009653	8.2675848	5.9671583	6.203248	3.3618073	4.809401	3.5938582	5.5604777	5.5745859	5.236382	3.1958475	3.1765389	1.5302567	2.0713673	1.7415817	2.9663265	2	0	2	0	1.2648042	1.0443177	0.94384623	0.7401346	6	7	84.676659	11.421377	28.339855	3.6022806	40.22583	-15.469931	40.754166	-4.0764575	0.000209652	3.76E-14	0	0	2.51E+08	3.32E+09	-6.5535421	-5.5599508	2.51E+08	3.32E+09	-20.836882	-11.852871	1.3145007	4.2032394	10.810195	10.610707	14.267927	7.6923141	0.52833647	11.393473	-0.79077744	-0.81698471	-0.45987651	-0.42801765	0.20419729	0.055204235	2.2362881	2.0724409	-0.93982822	-1.3703341	-0.58208936	-0.3240791	0.06112713	0.14551947	2.1189663	2.1824493	-0.52164072	-0.48338148	-0.27547947	-0.20907372	0.24744362	0.16667524	2.4318523	2.3612549	0.086345121	0.010801971	6.2228479	2.8965302	10.283262	7.5536389	2.6371441	3.0559096	-1.162369	0.91999841	-1.2045313	0.91999841	0.17346713	-1.4228939	0	0	2.2486045	4.4672742	3.7691567	4.2477112	-0.3312684	0	7.3029218	14	9.9075994	14	1.9227129	1	5.4272466	0	10.083333	9.090909	3.8062284	4.1326532	1.8595041	2.5	8.6589355	6.1692924	3.2191904	2.6813617	1.5539644	1.557312	2.322897	1.5038276	6	3	4	2	0	0	-1.253	0.80500001	0.40355	-1.68738	1.9420129	2.9642148	-64900.199	-46151.426	-292748.22	-211369.16	-249.86758	-49.903641	-9.5278902	-9.2033005	9.5278902	9.2033005	-0.51577997	-0.37575999	3.5380616	4.2512074	0	0.30403087	0.14604449	0.75833136	0.85708708	5	6	1	1	2	2	0	0	2.0448661	1.1375433	-2.0448661	-1.1375433	0.15636043	0.21933587	0.19187789	0.32162181	0	27.206198	32.012836	38.316223	18.268377	0	8.458519	17.238026	41.296692	12.949531	0	0	14.708499	0	0	49.019615	0	0	0	0	0	0	0	16.070677	13.566921	31.070162	9.1548758	0.36284682	0.78697503	0.29119816	0.42843127	0.29119816	0.1356919	0.63715321	0.21302497	0.70880181	0.57156873	0.34595501	0.077333078	58.739735	131.78006	47.140839	71.741409	47.140839	22.721796	103.14603	35.671326	114.74493	95.709976	56.005188	12.949531	0.5	0.42857143	1	0.75	1.3534585	2.9696717	-59869.68	-42333.941	-288439.88	-207259.55	-233.77657	-52.806019	-9.4807596	-9.3819904	9.4807596	9.3819904	-0.35505	-0.28814	1086.2043	1021.5976	320.25378	148.96545	798.79553	874.22925	1053.3595	1020.0005	513.74237	240.87384	452.36594	779.1087	120.09608	1.6150984	161.88576	167.45139	161.88576	167.45139	3	4	0	0	2.4833992	2.5996466	1	1	0.58333331	0.81818181	-1.4074	0.79409999	50.770454	43.897076	7.7454643	5.2587838	47.799404	0	71.696709	0	0	27.047791	10.486856	35.383869	0	0	0	70.572739	0	0	0	5.2434282	3.52562	4.1511898	34.862103	23.862217	50.770454	10.999887	50.770454	0	23.424154	8.4290028	0	32.897186	0	70.572739	28.671722	5.2587838	0	35.383869	2.2843928	2.6823459	1.2675908	1.248961	0.67125833	0.27878299	107.22	52.32	0.65002245	0.68403846	4.5849624	4.4594316	2.3822954	2.5410447	6.878418	6.5738969	161.88576	167.45139	186.60243	204.23987	139.25	144.75	174.07262	171.24382	13.566921	16.070677	0	17.742489	55.892551	109.55946	17.212255	12.949531	67.834602	33.813168	1.5037235	5.7777185	0.034120392	0.19744363	3.1175654	2.9825158	2.866082	2.3541722	2.1995239	1.4364007	1.2295634	0.55877298	0.70091075	0.23032868	0.35531318	0.086978264	0.11602239	0.033950612	0.028843053	0.004726995	261.125	443.375	145.75	259.25	100.625	192.75	78.75	160.75	58.5	135.75	42.875	101.875	29.5	65.5	17	39.625	0.5	0.5	1	0.5	0.5	0.70710677	5.1234756	0.5	5.0497522	0.5	0.5	0.70710677	-2.1731808	-2.1104138	-2.1653619	-2.1099284	-2.1514442	-2.0933106	-8.1708202	-6.4074283	-7.1400108	-6.3240848	-7.037508	-6.3221684	1.2019773	1.1757103	296.25	168.875	412.875	204.875	317.125	141	145.875	45.5	70.75	17.125	30.875	7.875	10.125	2.5	2.875	0.5	0.73664594	0.11997406	0.3984127	0.052099533	0.75805932	0.69625354	0.67243654	0.69731128	0.710922	0.99574584	0.82510132	1.2582181	1.0717442	1.4440287	1.4806904	0.87712914	1.8366988	0.088403128	1.9375224	0.41167235	0.29023364	0.82210129	0.40335649	1.6333593	0.59403473	2.3517029	0.67416459	3.4187515	0.89579773	4.7999978	1.23636	5.8536463	2.0253711	6.1035085	3.3292043	6.0469999	1.2300291	1.2733648	297.14743	298.0293	365.5	379.5	865.625	765.625	638.625	449.875	374.5	206.625	160.5	65.5	74.125	23.125	31.375	8.375	10.125	2.5	2.875	0.5	569.375	596.75	225.75	245	57.375	65.625	14.625	20	3.375	6	0.5	0.5	0	0	176.12399	151.16499	188	162	17	13	58	50
L-Ascorbic acid	2-methylbenzamide	No	OP	O=C1C(O)=C(O)C(C(O)CO)O1	O=C(N)c1c(C)cccc1	0.96047229	3.3556333	-64592.992	-38641.793	-294290.59	-181376.33	-237.87376	-22.184971	-9.5547304	-9.5841103	9.5547304	9.5841103	-0.44292	-0.076520003	20.706345	21.983137	333.16336	316.92264	333.16336	316.92264	0	1	0	1	2	0	3	0	5	1	0	6	20	19	4	1	9	2	12	10	5	7	31.419012	28.181297	1.5709506	1.4832262	6	8	0	0	0	8	9	0	0	1	6	1	0	0	0	2.5964684	2.4522195	-2.5009716	-2.2949464	-0.69562441	-0.52643955	0.74367368	0.58827847	2.6227434	2.2725887	-2.6801896	-2.4642794	-0.82934767	-0.42567736	0.55678648	0.6819995	2.4504216	2.3768928	-2.3007514	-2.0001154	-0.57124507	-0.3971394	0.82933503	0.72206765	2.8135939	2.5794847	11.619656	10.136863	2	1	0.16666667	0.1	0	6	20	19	2	1	12	10	5	2	2	1	0.16666667	0.1	18	12	0	0	9.3009653	7.5604777	5.9671583	5.7949996	3.3618073	4.809401	3.5938582	5.5604777	5.5745859	4.7152143	3.1958475	3.0701497	1.5302567	2.5773504	1.7415817	3.5605135	2	0	2	0	1.2648042	0.98571372	0.94384623	0.6982491	6	5	84.676659	9.7442207	28.339855	2.2760367	40.22583	-11.468521	40.754166	-3.2829742	0.000209652	0.000135167	0	0	2.51E+08	2.68E+11	-6.5535421	-2.0331864	2.51E+08	2.68E+11	-20.836882	-11.72131	1.3145007	4.0835924	10.810195	6.7316403	14.267927	6.6674309	0.52833647	8.1855469	-0.79077744	-0.81704086	-0.45987651	-0.34146017	0.20419729	0.060865533	2.2362881	2.103482	-0.93982822	-1.3703308	-0.58208936	-0.22331063	0.06112713	0.1405925	2.1189663	2.1954825	-0.52164072	-0.4791854	-0.27547947	-0.18358403	0.24744362	0.16048983	2.4318523	2.3959639	0.086345121	0.041193821	6.2228479	1.9822016	10.283262	6.4323268	2.6371441	1.8845091	-1.162369	1.4805064	-1.2045313	1.4805064	0.17346713	-1.6933185	0	0	2.2486045	4.2678919	3.7691567	4.040843	-0.3312684	0	7.3029218	14	9.9075994	14	1.9227129	1	5.4272466	0	10.083333	8.1000004	3.8062284	3.4082839	1.8595041	1.9911112	8.6589355	5.2554688	3.2191904	2.0894046	1.5539644	1.1643749	2.322897	1.09808	6	2	4	2	0	0	-1.253	1.145	0.40355	-2.11092	1.9420129	3.5351949	-64900.199	-38732.316	-292748.22	-180127.56	-249.86758	-20.58934	-9.5278902	-9.59478	9.5278902	9.59478	-0.51577997	-0.18227001	3.5380616	4.0626645	0	0.30403087	0.35455284	0.75833136	0.68002295	5	6	1	1	2	1	0	0	2.0448661	0.94060105	-2.0448661	-0.94060105	0.15636043	0.26552799	0.19187789	0.38895503	0	15.004698	32.012836	17.061544	18.268377	0	8.458519	17.238026	41.296692	12.949531	0	0	14.708499	0	0	33.211121	0	36.764713	0	0	0	0	0	16.070677	13.566921	31.070162	6.6511192	0.36284682	0.78243309	0.29119816	0.59163827	0.29119816	0.13262282	0.63715321	0.21756692	0.70880181	0.40836176	0.34595501	0.084944107	58.739735	119.2801	47.140839	90.193871	47.140839	20.21804	103.14603	33.167572	114.74493	62.253799	56.005188	12.949531	0.5	0.40000001	1	0.66666669	1.3534585	3.375421	-59869.68	-35571.645	-288439.88	-176212.33	-233.77657	-22.473249	-9.4807596	-9.6924801	9.4807596	9.6924801	-0.35505	-0.080159999	1086.2043	640.38373	320.25378	223.19135	798.79553	428.07513	1053.3595	629.50098	513.74237	270.05072	452.36594	357.47525	120.09608	12.857742	161.88576	152.44768	161.88576	152.44768	3	3	0	0	2.4833992	2.1766391	1	1	0.58333331	0.1	-1.4074	1.09392	50.770454	32.897186	7.7454643	5.2587838	47.799404	0	71.696709	0	0	30.233366	10.486856	0	0	0	0	70.572739	0	0	0	33.326015	3.52562	3.9696901	34.862103	23.862217	50.770454	0	50.770454	0	23.424154	6.37115	0	32.897186	0	70.572739	28.671722	5.2587838	0	33.326015	2.2843928	1.934359	1.2675908	1.6966461	0.67125833	0.39260253	107.22	43.09	0.65002245	0.72192812	4.5849624	4.321928	2.3822954	2.1508632	6.878418	6.3392239	161.88576	152.44768	186.60243	193.57848	139.25	137.125	174.07262	161.5265	13.566921	13.566921	0	17.742489	55.892551	97.059509	17.212255	12.949531	67.834602	31.30941	1.5037235	5.5076456	0.034120392	0.24896024	3.1175654	2.9334712	2.866082	2.1369221	2.1995239	1.086759	1.2295634	0.48707041	0.70091075	0.22500554	0.35531318	0.093774132	0.11602239	0.036886763	0.028843053	0.007750335	261.125	443.75	145.75	248.5	100.625	188.625	78.75	166.875	58.5	143.125	42.875	116.875	29.5	61.25	17	27.125	0.5	0.5	1	0.5	0.5	0.70710677	5.1234756	0.70710677	5.0497522	0.5	0.5	0.5	-2.1731808	-2.1767681	-2.1653619	-2.1647606	-2.1514442	-2.1616585	-8.1708202	-6.4895892	-7.1400108	-6.4377151	-7.037508	-6.4141817	1.2019773	1.1453627	296.25	130.75	412.875	146.5	317.125	86.625	145.875	33.875	70.75	14.375	30.875	6.375	10.125	2.75	2.875	0.5	0.73664594	0.11398277	0.3984127	0.046441946	0.75805932	1.0956171	0.67243654	0.9639799	0.710922	1.0772038	0.82510132	1.3586004	1.0717442	1.5964013	1.4806904	1.5651569	1.8366988	0.63523316	1.9375224	0.51671469	0.29023364	0.77928686	0.40335649	2.1253989	0.59403473	3.1520483	0.67416459	3.8580523	0.89579773	4.4489665	1.23636	5.0633683	2.0253711	5.224546	3.3292043	5.0328765	1.2300291	1.2822367	297.14743	279.39459	365.5	358.25	865.625	679.625	638.625	359.25	374.5	157.5	160.5	56	74.125	21.5	31.375	7.75	10.125	2.75	2.875	0.5	569.375	548.875	225.75	212.75	57.375	70.875	14.625	22.125	3.375	7.125	0.5	1.375	0	0	176.12399	135.166	188	114	17	12	58	46
L-Ascorbic acid	3-methylbenzamide	No	OP	O=C1C(O)=C(O)C(C(O)CO)O1	O=C(N)c1cc(C)ccc1	0.96047229	3.3975573	-64592.992	-38642.844	-294290.59	-178162.97	-237.87376	-23.237789	-9.5547304	-9.6496096	9.5547304	9.6496096	-0.44292	-0.17439	20.706345	21.983137	333.16336	320.50458	333.16336	320.50458	0	1	0	1	2	0	3	0	5	1	0	6	20	19	4	1	9	2	12	10	5	7	31.419012	28.181297	1.5709506	1.4832262	6	8	0	0	0	8	9	0	0	1	6	1	0	0	0	2.5964684	2.3725212	-2.5009716	-2.2890062	-0.69562441	-0.57894164	0.74367368	0.6277042	2.6227434	2.2538128	-2.6801896	-2.459646	-0.82934767	-0.47437739	0.55678648	0.69100052	2.4504216	2.3759024	-2.3007514	-1.992982	-0.57124507	-0.43203786	0.82933503	0.77357233	2.8135939	2.564034	11.619656	10.136863	2	1	0.16666667	0.1	0	6	20	19	2	1	12	10	5	2	2	1	0.16666667	0.1	18	12	0	0	9.3009653	7.5604777	5.9671583	5.7949996	3.3618073	4.809401	3.5938582	5.5604777	5.5745859	4.6983771	3.1958475	3.0641665	1.5302567	2.5713673	1.7415817	3.5436769	2	0	2	0	1.2648042	0.96289223	0.94384623	0.6982491	6	5	84.676659	1.9848717	28.339855	2.1835983	40.22583	-15.04337	40.754166	-9.5909004	0.000209652	6.37E-15	0	0	2.51E+08	6.33E+11	-6.5535421	-3.3202224	2.51E+08	6.33E+11	-20.836882	-12.476346	1.3145007	3.9855051	10.810195	5.2123423	14.267927	5.4066691	0.52833647	5.4524698	-0.79077744	-0.81707257	-0.45987651	-0.36714935	0.20419729	0.069303557	2.2362881	2.090143	-0.93982822	-1.3703432	-0.58208936	-0.24521233	0.06112713	0.1510638	2.1189663	2.1883729	-0.52164072	-0.47907156	-0.27547947	-0.20004645	0.24744362	0.17579947	2.4318523	2.3837216	0.086345121	0.015019448	6.2228479	1.9816669	10.283262	6.4235063	2.6371441	1.8736858	-1.162369	1.4830941	-1.2045313	1.4830941	0.17346713	-1.6928421	0	0	2.2486045	4.2678924	3.7691567	4.040843	-0.3312684	0	7.3029218	14	9.9075994	14	1.9227129	1	5.4272466	0	10.083333	8.1000004	3.8062284	3.4082839	1.8595041	2.2857144	8.6589355	5.2554688	3.2191904	2.0894046	1.5539644	1.336655	2.322897	1.09808	6	2	4	2	0	0	-1.253	1.184	0.40355	-2.11092	1.9420129	3.4425669	-64900.199	-38729.516	-292748.22	-177262.45	-249.86758	-17.79425	-9.5278902	-9.6228704	9.5278902	9.6228704	-0.51577997	-0.39816001	3.5380616	4.0589261	0	0.30403087	0.26342458	0.75833136	0.74091768	5	6	1	1	2	1	0	0	2.0448661	0.93862975	-2.0448661	-0.93862975	0.15636043	0.26582408	0.19187789	0.38977951	0	15.004698	32.012836	17.061544	18.268377	0	8.458519	17.238026	41.296692	12.949531	0	0	14.708499	0	0	45.466026	0	24.509808	0	0	0	0	0	16.070677	13.566921	31.070162	6.6511192	0.36284682	0.78243309	0.29119816	0.59163827	0.29119816	0.13262282	0.63715321	0.21756692	0.70880181	0.40836176	0.34595501	0.084944107	58.739735	119.2801	47.140839	90.193871	47.140839	20.21804	103.14603	33.167572	114.74493	62.253799	56.005188	12.949531	0.5	0.40000001	1	0.66666669	1.3534585	3.3851993	-59869.68	-35572.828	-288439.88	-173424.64	-233.77657	-23.6556	-9.4807596	-9.6903696	9.4807596	9.6903696	-0.35505	-0.31608999	1086.2043	729.42969	320.25378	191.73344	798.79553	539.27649	1053.3595	727.84949	513.74237	213.15866	452.36594	514.69073	120.09608	1.5803201	161.88576	152.44768	161.88576	152.44768	3	3	0	0	2.4833992	2.3230469	1	1	0.58333331	0.1	-1.4074	1.09392	50.770454	32.897186	7.7454643	5.2587838	47.799404	0	71.696709	0	0	30.233366	10.486856	0	0	0	0	70.572739	0	0	0	33.326015	3.52562	3.9696901	34.862103	23.862217	50.770454	0	50.770454	0	23.424154	6.37115	0	32.897186	0	70.572739	28.671722	5.2587838	0	33.326015	2.2843928	2.343612	1.2675908	1.432463	0.67125833	0.28721869	107.22	43.09	0.65002245	0.72192812	4.5849624	4.321928	2.3822954	2.2245147	6.878418	6.3255587	161.88576	152.44768	186.60243	193.57848	139.25	140.375	174.07262	162.81767	13.566921	13.566921	0	17.742489	55.892551	97.059509	17.212255	12.949531	67.834602	31.30941	1.5037235	5.8931985	0.034120392	0.22512236	3.1175654	2.9285431	2.866082	2.0772357	2.1995239	1.1664014	1.2295634	0.48307699	0.70091075	0.22631633	0.35531318	0.091122448	0.11602239	0.037723511	0.028843053	0.002318737	261.125	439.625	145.75	255.25	100.625	194	78.75	170.875	58.5	147	42.875	104	29.5	58.375	17	31.875	0.5	6.5	1	0.5	0.5	6.5192022	5.1234756	0.5	5.0497522	0.5	0.5	1	-2.1731808	-2.0950401	-2.1653619	-2.0781298	-2.1514442	-2.0758641	-8.1708202	-6.4584117	-7.1400108	-6.4049492	-7.037508	-5.9722304	1.2019773	1.1572834	296.25	135.125	412.875	145.375	317.125	101.75	145.875	38.5	70.75	16.25	30.875	7.25	10.125	3	2.875	0.25	0.73664594	0.11340206	0.3984127	0.045354791	0.75805932	1.1332322	0.67243654	1.0308877	0.710922	1.256081	0.82510132	1.5414611	1.0717442	1.802081	1.4806904	1.5866282	1.8366988	0.74815756	1.9375224	0.46073383	0.29023364	0.91160041	0.40335649	2.3083344	0.59403473	3.3034763	0.67416459	4.1188235	0.89579773	4.6437812	1.23636	5.2100401	2.0253711	5.532908	3.3292043	5.4720721	1.2300291	1.2791324	297.14743	286.81549	365.5	366.875	865.625	691.75	638.625	368.375	374.5	167.5	160.5	57.375	74.125	22	31.375	7.75	10.125	3	2.875	0.25	569.375	556.625	225.75	223	57.375	65.75	14.625	18.875	3.375	5.75	0.5	0.5	0	0	176.12399	135.166	188	117	17	11	58	46
L-Ascorbic acid	4-methylbenzamide	No	OP	O=C1C(O)=C(O)C(C(O)CO)O1	O=C(N)c1ccc(C)cc1	0.96047229	3.805017	-64592.992	-38643.016	-294290.59	-177404.09	-237.87376	-23.245331	-9.5547304	-9.65347	9.5547304	9.65347	-0.44292	-0.21768001	20.706345	21.983137	333.16336	321.11249	333.16336	321.11249	0	1	0	1	2	0	3	0	5	1	0	6	20	19	4	1	9	2	12	10	5	7	31.419012	28.181297	1.5709506	1.4832262	6	8	0	0	0	8	9	0	0	1	6	1	0	0	0	2.5964684	2.3101141	-2.5009716	-2.2873402	-0.69562441	-0.64700824	0.74367368	0.69764048	2.6227434	2.2483799	-2.6801896	-2.4589057	-0.82934767	-0.53807992	0.55678648	0.69487619	2.4504216	2.3756328	-2.3007514	-1.9910978	-0.57124507	-0.47558349	0.82933503	0.85431087	2.8135939	2.5595021	11.619656	10.136863	2	1	0.16666667	0.1	0	6	20	19	2	1	12	10	5	2	2	1	0.16666667	0.1	18	12	0	0	9.3009653	7.5604777	5.9671583	5.7949996	3.3618073	4.809401	3.5938582	5.5604777	5.5745859	4.6983771	3.1958475	3.0641665	1.5302567	2.5713673	1.7415817	3.5436769	2	0	2	0	1.2648042	0.96289223	0.94384623	0.6982491	6	6	84.676659	1.7620943	28.339855	2.2089384	40.22583	-15.279956	40.754166	-9.8216419	0.000209652	4.26E-14	0	0	2.51E+08	3.92E+09	-6.5535421	-1.7270333	2.51E+08	3.92E+09	-20.836882	-12.511865	1.3145007	3.9617312	10.810195	5.1879759	14.267927	5.4130669	0.52833647	5.4583135	-0.79077744	-0.8170014	-0.45987651	-0.38691753	0.20419729	0.080421023	2.2362881	2.0835216	-0.93982822	-1.3703294	-0.58208936	-0.26386139	0.06112713	0.16445385	2.1189663	2.1845284	-0.52164072	-0.47882202	-0.27547947	-0.21605732	0.24744362	0.19305076	2.4318523	2.3775785	0.086345121	0.013499177	6.2228479	1.9816463	10.283262	6.4246197	2.6371441	1.8747274	-1.162369	1.4827996	-1.2045313	1.4827996	0.17346713	-1.6924021	0	0	2.2486045	4.2678924	3.7691567	4.040843	-0.3312684	0	7.3029218	14	9.9075994	14	1.9227129	1	5.4272466	0	10.083333	8.1000004	3.8062284	3.4082839	1.8595041	2.2857144	8.6589355	5.2554688	3.2191904	2.0894046	1.5539644	1.336655	2.322897	1.09808	6	2	4	2	0	0	-1.253	1.147	0.40355	-2.11092	1.9420129	3.4966872	-64900.199	-38729.77	-292748.22	-176482.55	-249.86758	-18.04668	-9.5278902	-9.6500702	9.5278902	9.6500702	-0.51577997	-0.46908	3.5380616	4.0589261	0	0.30403087	0.17617375	0.75833136	0.82792163	5	6	1	1	2	1	0	0	2.0448661	0.93841612	-2.0448661	-0.93841612	0.15636043	0.26587591	0.19187789	0.38986835	0	15.004698	32.012836	17.061544	18.268377	0	8.458519	17.238026	41.296692	12.949531	0	0	14.708499	0	0	43.257484	0	26.718348	0	0	0	0	0	16.070677	13.566921	31.070162	6.6511192	0.36284682	0.78243309	0.29119816	0.59163827	0.29119816	0.13262282	0.63715321	0.21756692	0.70880181	0.40836176	0.34595501	0.084944107	58.739735	119.2801	47.140839	90.193871	47.140839	20.21804	103.14603	33.167572	114.74493	62.253799	56.005188	12.949531	0.5	0.5	1	1	1.3534585	3.7616386	-59869.68	-35572.949	-288439.88	-172734.45	-233.77657	-23.77895	-9.4807596	-9.6449203	9.4807596	9.6449203	-0.35505	-0.34959999	1086.2043	773.29382	320.25378	135.95567	798.79553	638.9184	1053.3595	771.71356	513.74237	253.41277	452.36594	518.30072	120.09608	1.5803201	161.88576	152.44768	161.88576	152.44768	3	3	0	0	2.4833992	2.3918753	1	1	0.58333331	0.1	-1.4074	1.09392	50.770454	32.897186	7.7454643	5.2587838	47.799404	0	71.696709	0	0	30.233366	10.486856	0	0	0	0	70.572739	0	0	0	33.326015	3.52562	3.9696901	34.862103	23.862217	50.770454	0	50.770454	0	23.424154	6.37115	0	32.897186	0	70.572739	28.671722	5.2587838	0	33.326015	2.2843928	2.4720409	1.2675908	1.3010706	0.67125833	0.28721645	107.22	43.09	0.65002245	0.72192812	4.5849624	4.321928	2.3822954	2.3442218	6.878418	6.3056221	161.88576	152.44768	186.60243	193.57848	139.25	140.375	174.07262	162.1768	13.566921	13.566921	0	17.742489	55.892551	97.059509	17.212255	12.949531	67.834602	31.30941	1.5037235	6.2479401	0.034120392	0.23329835	3.1175654	2.9396281	2.866082	2.1289504	2.1995239	1.164983	1.2295634	0.48218927	0.70091075	0.22758242	0.35531318	0.094376348	0.11602239	0.038869463	0.028843053	0.003747573	261.125	446.5	145.75	259.75	100.625	195.75	78.75	173.25	58.5	152.875	42.875	114.625	29.5	67.75	17	36	0.5	2.0615528	1	0.5	0.5	1.5811388	5.1234756	0.5	5.0497522	0.5	0.5	0.70710677	-2.1731808	-2.0697124	-2.1653619	-2.0691376	-2.1514442	-2.0578001	-8.1708202	-6.3207417	-7.1400108	-6.2385993	-7.037508	-5.9944386	1.2019773	1.162964	296.25	143.25	412.875	150.625	317.125	99.875	145.875	36.75	70.75	16.125	30.875	8	10.125	3.25	2.875	0.25	0.73664594	0.11302682	0.3984127	0.05050505	0.75805932	1.1418591	0.67243654	1.1099908	0.710922	1.4421363	0.82510132	1.7202605	1.0717442	1.9524918	1.4806904	1.4032946	1.8366988	0.52573556	1.9375224	0.54823792	0.29023364	0.93121225	0.40335649	2.3865438	0.59403473	3.502857	0.67416459	4.3332839	0.89579773	4.8114443	1.23636	5.4735327	2.0253711	5.5899043	3.3292043	5.3257923	1.2300291	1.26926	297.14743	286.58432	365.5	363.75	865.625	701.375	638.625	377.625	374.5	166.125	160.5	56.375	74.125	22.125	31.375	8.75	10.125	3.25	2.875	0.25	569.375	558.125	225.75	227	57.375	66.25	14.625	19.625	3.375	6	0.5	0.75	0	0	176.12399	135.166	188	120	17	11	58	46
Riboflavin	2-nitrobenzoic acid	No	OP	O=C1N=C2N(CC(O)C(O)C(O)CO)c3c(N=C2C(=O)N1)cc(C)c(C)c3	O=[N+]([O-])c1c(C(=O)O)cccc1	8.1208982	6.3540125	-119971.64	-56506.293	-893030.75	-253935.31	-188.34644	-56.293678	-9.1690502	-10.89665	9.1690502	10.89665	-1.64407	-1.31308	52.467861	19.961966	592.59241	315.18402	592.59241	315.18402	0	1	0	1	3	0	5	0	8	2	6	6	47	17	5	2	13	4	27	12	13	7	81.63047	30.225744	1.7368186	1.7779849	17	7	0	0	0	20	5	0	4	1	6	4	0	0	0	1.8318633	2.5854459	-2.6422694	-2.1301708	-0.62805891	-0.58933073	0.63818932	0.65857124	2.6822796	2.2703171	-2.8361907	-2.1223109	-0.65420026	-0.50704771	0.53626537	0.7210108	2.5363755	2.3255181	-2.419152	-1.8805166	-0.43298697	-0.43030608	0.80107641	0.7895571	2.9013417	2.5042048	29.060141	7.6800351	5	2	0.1724138	0.16666667	6	6	49	17	4	2	29	12	7	1	5	2	0.1724138	0.16666667	39	9	0	0	19.877951	9.1378279	14.747956	5.9285731	10.300965	3.809401	11.17928	4.5604777	12.722453	5.6258979	8.2948055	3.0938363	4.6378636	2.0773504	5.6041903	2.9831634	3	0	3	0	1.1439787	1.2310865	0.81937075	0.89415747	11	5	59.136795	20.702192	12.797642	7.2294078	-9.3618603	-14.847375	6.9291735	-1.4736782	0.000527827	0.000189208	6.10E-05	0	4.32E+11	1.69E+12	-4.7135372	-4.4527168	4.32E+11	1.69E+12	-46.284283	-14.593345	8.4922256	3.2006845	38.788399	18.743385	30.917227	11.745589	16.291033	13.373696	-0.82960212	-0.72897232	-0.45778766	-0.46389544	0.11300486	0.12072768	2.7400076	2.0788631	-1.1704826	-0.85474324	-0.46408653	-0.31031492	0.026157906	0.18724751	2.7364149	2.1476982	-0.52599502	-0.49113667	-0.23169312	-0.21994182	0.22149152	0.23353656	3.0150979	2.3203974	0.12525357	0.030673778	12.165148	5.0317793	14.916709	5.4978933	5.8196797	2.5286608	0.84842765	1.2734691	1.1419178	1.5423065	-3.0876336	-2.0915129	0	0	7.9139967	5.4038501	9.6670046	4.1094437	-0.64043641	-0.99922603	6.7490888	3.8890491	10.719789	14	2.0665627	1.0063382	0.64032197	4.2709265	21.702734	10.083333	8.7885342	4.296875	4.4518433	2.4930749	16.455555	6.7430162	6.5876555	2.7548637	3.3085999	1.5457405	4.0149455	1.5480075	10	5	5	1	0	0	-1.212	1.516	-3.0825901	-2.14451	7.7066617	5.8332024	-120349.63	-56673.402	-881165.44	-252318.98	-195.36797	-48.662449	-9.2977896	-10.63893	9.2977896	10.63893	-1.75152	-1.2446899	9.2935705	3.9593544	1	0.44168156	0.50363976	0.65397364	0.56691289	16	6	3	1	5	2	1	0	3.2978964	1.2613411	-3.2978964	-1.2613411	0.10628451	0.23611037	0.1189777	0.25950474	25.592316	12.254904	79.93119	21.089579	14.714787	2.2085397	26.509127	0	41.296692	10.324173	12.949531	21.408051	17.440542	0	66.422241	12.254904	0	24.509808	0	5.6825762	0	19.249496	0	13.703812	47.497971	31.070162	7.7675405	0.61724591	0.4539279	0.38393316	0.57766032	0.18057035	0.34689355	0.38275409	0.54607213	0.61606687	0.42233968	0.20218372	0.19917855	218.85225	72.317734	136.12828	92.03022	64.023468	55.265511	135.71024	86.997734	218.43419	67.285248	71.686768	31.732224	0.45454547	0.40000001	0.83333331	0.66666669	6.6955562	6.0714993	-109176.91	-51663.715	-874949.31	-246172.5	-212.30856	-68.8899	-9.0281897	-10.9046	9.0281897	10.9046	-1.71743	-1.28169	5840.9595	852.42932	2462.0884	414.6886	3645.4792	466.78662	5574.3516	823.38336	2521.3723	384.44003	2872.5801	436.20477	447.00702	31.784515	354.56247	159.31546	354.56247	159.31546	6	3	0	1	3.9394462	2.2584734	3	1	0.44444445	0	-1.08076	1.293	122.67597	0	15.173408	14.83108	43.268166	0	39.365837	76.320236	6.37115	27.047791	33.57106	0	0	0	35.286369	70.572739	0	0	96.02774	2.7567475	9.6436901	4.0055699	47.724434	30.947832	135.11197	0	21.135065	76.320236	25.777098	3.185575	5.513495	2.7567475	35.286369	70.572739	54.539246	7.7454643	66.652031	0	2.97527	1.9347379	2.6710107	1.6330873	1.0529832	0.33884865	155.05	83.120003	0.40063059	0.65002245	5.8579812	4.5849624	3.218976	2.2819316	9.2616816	6.8899331	354.56247	159.31546	459.33908	186.90221	329	135.75	368.4462	162.56578	38.498993	0	5.6825762	0	175.98361	76.170105	48.280186	48.639549	98.449257	27.133842	4.3805156	4.733634	0.050472707	0.14361867	2.7469614	2.9683447	2.2817206	2.4274874	1.8853104	1.6398383	1.0711942	0.84196991	0.61839294	0.32915705	0.36325467	0.073528334	0.21836501	0.003252617	0.10543169	0	632.5	418.5	375	226.25	288	163.375	235.375	132.375	192.875	111.625	149.5	85.75	86.75	47.625	62	24.125	6.745369	7.0887237	0.5	6.8738637	6.9462218	0.70710677	0.5	0.5	0.5	0.70710677	0.70710677	0.5	-2.8824227	-2.2728889	-2.740257	-2.2499936	-2.7167339	-2.2314031	-9.5728979	-5.4909844	-9.1600933	-5.2129159	-8.9277639	-4.9392242	1.3459841	1.1661441	388.875	191.625	523.625	283	473.5	231.875	245.75	91.5	127.25	28.25	70.5	7	36.875	0.25	15.875	0	0.4704861	0.17750573	0.30270845	0.052880075	1.9676664	1.4815019	1.9390491	1.5059248	2.2312331	1.6592076	2.6361217	2.1005094	3.0093465	2.3891401	2.9558017	2.4459577	2.0472412	1.637305	1.9899577	0.90588033	0.60320288	0.45692596	1.4508127	1.4336166	1.81155	2.0111544	2.1157382	2.5311062	2.2063708	3.0805688	2.1661503	4.1225567	1.9928209	4.9418616	1.4679941	0	1.401382	1.2744392	541.60822	291.3046	759	371.25	1429	769.375	983.75	482.625	622.125	260	278.25	95.375	135.5	29	71.25	7	36.875	0.25	15.875	0	1040.125	577.75	460.125	199.625	148.625	28.125	32.5	3.875	8.25	0.75	0.75	0	0	0	376.36899	167.12	1698	188	49	16	144	56
Riboflavin	3-nitrobenzoic acid	No	OP	O=C1N=C2N(CC(O)C(O)C(O)CO)c3c(N=C2C(=O)N1)cc(C)c(C)c3	O=[N+]([O-])c1cc(C(=O)O)ccc1	8.1208982	3.3179007	-119971.64	-56512.535	-893030.75	-246337.03	-188.34644	-62.5326	-9.1690502	-10.97054	9.1690502	10.97054	-1.64407	-1.46244	52.467861	19.961966	592.59241	319.88965	592.59241	319.88965	0	1	0	1	3	0	5	0	8	2	6	6	47	17	5	2	13	4	27	12	13	7	81.63047	30.225744	1.7368186	1.7779849	17	7	0	0	0	20	5	0	4	1	6	4	0	0	0	1.8318633	2.4419808	-2.6422694	-2.1325345	-0.62805891	-0.60297489	0.63818932	0.66774911	2.6822796	2.246711	-2.8361907	-2.1157587	-0.65420026	-0.52026588	0.53626537	0.73094034	2.5363755	2.3240469	-2.419152	-1.8773893	-0.43298697	-0.44095275	0.80107641	0.80073094	2.9013417	2.4975996	29.060141	7.6800351	5	2	0.1724138	0.16666667	6	6	49	17	4	2	29	12	7	1	5	2	0.1724138	0.16666667	39	9	0	0	19.877951	9.1378279	14.747956	5.9285731	10.300965	3.809401	11.17928	4.5604777	12.722453	5.6090608	8.2948055	3.0878534	4.6378636	2.0713673	5.6041903	2.9663265	3	0	3	0	1.1439787	1.2276951	0.81937075	0.89415747	11	6	59.136795	30.820707	12.797642	7.124001	-9.3618603	2.9053838	6.9291735	12.996028	0.000527827	-1.11E-14	6.10E-05	0	4.32E+11	5.45E+11	-4.7135372	-3.4078498	4.32E+11	5.45E+11	-46.284283	-12.262068	8.4922256	3.0656977	38.788399	13.737476	30.917227	7.6349802	16.291033	10.090644	-0.82960212	-0.71262687	-0.45778766	-0.46935239	0.11300486	0.14153688	2.7400076	2.0649443	-1.1704826	-0.85437024	-0.46408653	-0.35036027	0.026157906	0.19577299	2.7364149	2.1428103	-0.52599502	-0.49121353	-0.23169312	-0.22698547	0.22149152	0.23925696	3.0150979	2.3130014	0.12525357	0	12.165148	5.1219287	14.916709	5.8744531	5.8196797	2.9842839	0.84842765	1.1375784	1.1419178	1.4041466	-3.0876336	-2.000941	0	0	7.9139967	5.3978744	9.6670046	4.1086416	-0.64043641	-0.99786597	6.7490888	4.3301258	10.719789	14	2.0665627	1.0153724	0.64032197	3.6662633	21.702734	10.083333	8.7885342	4.296875	4.4518433	2.7777777	16.455555	6.7430162	6.5876555	2.7548637	3.3085999	1.7222602	4.0149455	1.5480075	10	5	5	1	0	0	-1.212	1.5549999	-3.0825901	-2.14451	7.7066617	4.4463406	-120349.63	-56674.18	-881165.44	-244828.23	-195.36797	-49.441441	-9.2977896	-10.68432	9.2977896	10.68432	-1.75152	-1.50894	9.2935705	3.955616	1	0.44168156	0.24543263	0.65397364	0.75456738	16	6	3	1	5	2	1	0	3.2978964	1.2066463	-3.2978964	-1.2066463	0.10628451	0.2415372	0.1189777	0.27140298	25.592316	24.509808	79.93119	23.298119	14.714787	0	26.509127	0	41.296692	10.324173	12.949531	21.408051	17.440542	0	66.422241	12.254904	0	12.254904	0	5.6825762	0	19.249496	0	13.703812	47.497971	31.070162	7.7675405	0.61724591	0.4539279	0.38393316	0.50073808	0.18057035	0.34689355	0.38275409	0.54607213	0.61606687	0.49926195	0.20218372	0.19917855	218.85225	72.317734	136.12828	79.775314	64.023468	55.265511	135.71024	86.997734	218.43419	79.540146	71.686768	31.732224	0.45454547	0.5	0.83333331	1	6.6955562	3.3706806	-109176.91	-51668.234	-874949.31	-239102.72	-212.30856	-73.060822	-9.0281897	-10.94373	9.0281897	10.94373	-1.71743	-1.4852	5840.9595	1093.5754	2462.0884	268.39908	3645.4792	825.17633	5574.3516	1093.5754	2521.3723	271.76022	2872.5801	821.81525	447.00702	0	354.56247	159.31546	354.56247	159.31546	6	3	0	1	3.9394462	2.5580566	3	1	0.44444445	0.75	-1.08076	1.293	122.67597	0	15.173408	14.83108	43.268166	0	39.365837	76.320236	6.37115	27.047791	33.57106	0	0	0	35.286369	70.572739	0	0	96.02774	2.7567475	9.6436901	4.0055699	47.724434	30.947832	135.11197	0	21.135065	76.320236	25.777098	3.185575	5.513495	2.7567475	35.286369	70.572739	54.539246	7.7454643	66.652031	0	2.97527	2.1152375	2.6710107	1.5793339	1.0529832	0	155.05	83.120003	0.40063059	0.65002245	5.8579812	4.5849624	3.218976	2.4735358	9.2616816	6.8644905	354.56247	159.31546	459.33908	186.90221	329	136.125	368.4462	163.06297	38.498993	0	5.6825762	0	175.98361	76.170105	48.280186	48.639549	98.449257	27.133842	4.3805156	3.2753377	0.050472707	0.15226351	2.7469614	3.0238528	2.2817206	2.639766	1.8853104	1.9439275	1.0711942	0.7341072	0.61839294	0.31604984	0.36325467	0.10906146	0.21836501	0.020932784	0.10543169	0	632.5	460.25	375	262.625	288	185	235.375	146.25	192.875	118.5	149.5	93.625	86.75	66.875	62	44.75	6.745369	0.5	0.5	0.70710677	6.9462218	0.5	0.5	0.5	0.5	1	0.70710677	0.5	-2.8824227	-2.3460646	-2.740257	-2.3408315	-2.7167339	-2.3273988	-9.5728979	-5.8162389	-9.1600933	-5.7057824	-8.9277639	-5.6180167	1.3459841	1.1805353	388.875	219	523.625	314.375	473.5	246.375	245.75	82.875	127.25	28.75	70.5	10	36.875	1.875	15.875	0	0.4704861	0.15945946	0.30270845	0.068376072	1.9676664	0.70992792	1.9390491	0.65453178	2.2312331	0.68254882	2.6361217	0.78135705	3.0093465	0.88077247	2.9558017	0.78107303	2.0472412	0.51429343	1.9899577	0.61047041	0.60320288	0.27809304	1.4508127	0.56661576	1.81155	0.93701535	2.1157382	1.9095407	2.2063708	2.6019382	2.1661503	3.4157531	1.9928209	3.7768512	1.4679941	0	1.401382	1.2615823	541.60822	296.15588	759	373.625	1429	822.75	983.75	529.125	622.125	276.5	278.25	86.75	135.5	29.5	71.25	10	36.875	1.875	15.875	0	1040.125	603.75	460.125	214.75	148.625	30.125	32.5	3.875	8.25	0.75	0.75	0	0	0	376.36899	167.12	1698	197	49	15	144	56
Riboflavin	4-nitrobenzoic acid	No	OP	O=C1N=C2N(CC(O)C(O)C(O)CO)c3c(N=C2C(=O)N1)cc(C)c(C)c3	O=[N+]([O-])c1ccc(C(=O)O)cc1	8.1208982	3.4239056	-119971.64	-56511.996	-893030.75	-244269.45	-188.34644	-61.994289	-9.1690502	-10.89753	9.1690502	10.89753	-1.64407	-1.73095	52.467861	19.961966	592.59241	321.18588	592.59241	321.18588	0	1	0	1	3	0	5	0	8	2	6	6	47	17	5	2	13	4	27	12	13	7	81.63047	30.225744	1.7368186	1.7779849	17	7	0	0	0	20	5	0	4	1	6	4	0	0	0	1.8318633	2.3313606	-2.6422694	-2.1332881	-0.62805891	-0.61680239	0.63818932	0.68517178	2.6822796	2.2399044	-2.8361907	-2.1139612	-0.65420026	-0.52472401	0.53626537	0.75765908	2.5363755	2.3236077	-2.419152	-1.8764277	-0.43298697	-0.4641057	0.80107641	0.82216877	2.9013417	2.4956498	29.060141	7.6800351	5	2	0.1724138	0.16666667	6	6	49	17	4	2	29	12	7	1	5	2	0.1724138	0.16666667	39	9	0	0	19.877951	9.1378279	14.747956	5.9285731	10.300965	3.809401	11.17928	4.5604777	12.722453	5.6090608	8.2948055	3.0878534	4.6378636	2.0713673	5.6041903	2.9663265	3	0	3	0	1.1439787	1.2154181	0.81937075	0.89415747	11	7	59.136795	36.625065	12.797642	7.1043973	-9.3618603	9.0390482	6.9291735	19.180468	0.000527827	-2.77E-14	6.10E-05	0	4.32E+11	1.97E+12	-4.7135372	-4.0104113	4.32E+11	1.97E+12	-46.284283	-12.274323	8.4922256	3.1228781	38.788399	13.744118	30.917227	7.2173209	16.291033	10.14142	-0.82960212	-0.69639415	-0.45778766	-0.46420157	0.11300486	0.13456658	2.7400076	2.0592437	-1.1704826	-0.85413015	-0.46408653	-0.32735738	0.026157906	0.19468829	2.7364149	2.1402073	-0.52599502	-0.49112451	-0.23169312	-0.23003867	0.22149152	0.24034032	3.0150979	2.3093266	0.12525357	0	12.165148	5.1395617	14.916709	5.9470911	5.8196797	3.0759397	0.84842765	1.1095557	1.1419178	1.3800148	-3.0876336	-1.9843236	0	0	7.9139967	5.401701	9.6670046	4.1091552	-0.64043641	-0.99738365	6.7490888	4.4188299	10.719789	14	2.0665627	1.0183356	0.64032197	3.5447857	21.702734	10.083333	8.7885342	4.296875	4.4518433	2.7777777	16.455555	6.7430162	6.5876555	2.7548637	3.3085999	1.7222602	4.0149455	1.5480075	10	5	5	1	0	0	-1.212	1.518	-3.0825901	-2.14451	7.7066617	3.910464	-120349.63	-56675.496	-881165.44	-242876.14	-195.36797	-50.748821	-9.2977896	-10.61972	9.2977896	10.61972	-1.75152	-1.43768	9.2935705	3.955616	1	0.44168156	0.13843702	0.65397364	0.86156297	16	6	3	1	5	2	1	0	3.2978964	1.1885309	-3.2978964	-1.1885309	0.10628451	0.24504295	0.1189777	0.27554139	25.592316	26.718348	79.93119	21.089579	14.714787	0	26.509127	0	41.296692	10.324173	12.949531	21.408051	17.440542	0	66.422241	24.509808	0	0	0	5.6825762	0	19.249496	0	13.703812	47.497971	31.070162	7.7675405	0.61724591	0.4539279	0.38393316	0.50073808	0.18057035	0.34689355	0.38275409	0.54607213	0.61606687	0.49926195	0.20218372	0.19917855	218.85225	72.317734	136.12828	79.775314	64.023468	55.265511	135.71024	86.997734	218.43419	79.540146	71.686768	31.732224	0.45454547	0.42857143	0.83333331	0.75	6.6955562	3.7504435	-109176.91	-51667.707	-874949.31	-236947.09	-212.30856	-72.882149	-9.0281897	-10.89008	9.0281897	10.89008	-1.71743	-1.69427	5840.9595	1226.1533	2462.0884	169.74501	3645.4792	1056.4083	5574.3516	1226.1533	2521.3723	351.8157	2872.5801	874.33759	447.00702	0	354.56247	159.31546	354.56247	159.31546	6	4	0	0	3.9394462	2.708683	3	1	0.44444445	0	-1.08076	1.293	122.67597	0	15.173408	14.83108	43.268166	0	39.365837	76.320236	6.37115	27.047791	33.57106	0	0	0	35.286369	70.572739	0	0	96.02774	2.7567475	9.6436901	4.0055699	47.724434	30.947832	135.11197	0	21.135065	76.320236	25.777098	3.185575	5.513495	2.7567475	35.286369	70.572739	54.539246	7.7454643	66.652031	0	2.97527	2.3501408	2.6710107	1.33769	1.0529832	0	155.05	83.120003	0.40063059	0.65002245	5.8579812	4.5849624	3.218976	2.6133058	9.2616816	6.8320513	354.56247	159.31546	459.33908	186.90221	329	137.5	368.4462	162.22215	38.498993	0	5.6825762	0	175.98361	76.170105	48.280186	48.639549	98.449257	27.133842	4.3805156	2.8021433	0.050472707	0.17614825	2.7469614	3.0802639	2.2817206	2.7987235	1.8853104	2.2440007	1.0711942	0.69288176	0.61839294	0.25789443	0.36325467	0.047577064	0.21836501	0.005552572	0.10543169	0	632.5	448.5	375	259.125	288	182.75	235.375	138	192.875	103.375	149.5	81.375	86.75	62.375	62	46.625	6.745369	0.5	0.5	0.5	6.9462218	1	0.5	1	0.5	1.118034	0.70710677	0.5	-2.8824227	-2.3162749	-2.740257	-2.3135495	-2.7167339	-2.3052547	-9.5728979	-5.3163619	-9.1600933	-5.2465367	-8.9277639	-5.1376472	1.3459841	1.1819232	388.875	232.875	523.625	346.875	473.5	270.875	245.75	72.125	127.25	22.5	70.5	3.375	36.875	0.625	15.875	0	0.4704861	0.12859097	0.30270845	0.025362318	1.9676664	0.52892375	1.9390491	0.50073993	2.2312331	0.42470616	2.6361217	0.30174422	3.0093465	0.28244919	2.9558017	0.24912761	2.0472412	0.41721895	1.9899577	0.64258498	0.60320288	0.1815457	1.4508127	0.15522556	1.81155	0.24244481	2.1157382	1.3889649	2.2063708	2.397295	2.1661503	4.231811	1.9928209	6.3769078	1.4679941	0	1.401382	1.2547381	541.60822	293.98566	759	368.875	1429	843.625	983.75	569.875	622.125	295.5	278.25	76	135.5	23.5	71.25	3.5	36.875	0.625	15.875	0	1040.125	610.75	460.125	223	148.625	24.625	32.5	3.875	8.25	1	0.75	0.125	0	0	376.36899	167.12	1698	206	49	15	144	56
Riboflavin	2-hydroxybenzoic acid	No	OP	O=C1N=C2N(CC(O)C(O)C(O)CO)c3c(N=C2C(=O)N1)cc(C)c(C)c3	O=C(O)c1c(O)cccc1	8.1208982	2.2092648	-119971.64	-44749.195	-893030.75	-188477.86	-188.34644	-113.93039	-9.1690502	-9.4849396	9.1690502	9.4849396	-1.64407	-0.57546002	52.467861	18.726757	592.59241	297.78552	592.59241	297.78552	0	1	0	1	3	0	5	0	8	3	6	6	47	16	5	3	13	6	27	10	13	6	81.63047	24.083853	1.7368186	1.5052408	17	7	0	0	0	20	6	0	4	0	6	3	0	0	0	1.8318633	2.4522195	-2.6422694	-2.1709793	-0.62805891	-0.62934113	0.63818932	0.68945879	2.6822796	2.1936312	-2.8361907	-2.1012006	-0.65420026	-0.55085629	0.53626537	0.7430222	2.5363755	2.3323722	-2.419152	-1.8643987	-0.43298697	-0.4516463	0.80107641	0.82462782	2.9013417	2.4917603	29.060141	7.517242	5	1	0.1724138	0.1	6	6	49	16	4	1	29	10	7	1	5	1	0.1724138	0.1	39	9	0	0	19.877951	7.5604777	14.747956	5.1120768	10.300965	3.809401	11.17928	4.5604777	12.722453	4.7152143	8.2948055	2.728688	4.6378636	2.0773504	5.6041903	2.9831634	3	0	3	0	1.1439787	1.1161374	0.81937075	0.80527097	11	5	59.136795	9.8512259	12.797642	5.6355033	-9.3618603	-14.146286	6.9291735	-8.6827421	0.000527827	9.16E-07	6.10E-05	0	4.32E+11	2.94E+10	-4.7135372	-2.8619123	4.32E+11	2.94E+10	-46.284283	-11.879991	8.4922256	3.4456532	38.788399	17.286829	30.917227	9.4528112	16.291033	5.4635439	-0.82960212	-0.75821775	-0.45778766	-0.48944166	0.11300486	0.15040919	2.7400076	1.9886007	-1.1704826	-0.85426527	-0.46408653	-0.35058248	0.026157906	0.1821873	2.7364149	2.1185956	-0.52599502	-0.42783704	-0.23169312	-0.23844305	0.22149152	0.25775439	3.0150979	2.2727766	0.12525357	0.017509794	12.165148	3.0430934	14.916709	6.6146646	5.8196797	1.6588919	0.84842765	0.64015943	1.1419178	0.90837193	-3.0876336	-1.2585945	0	0	7.9139967	4.4170513	9.6670046	3.6347482	-0.64043641	-1.0069259	6.7490888	4.9767804	10.719789	14	2.0665627	1.1925596	0.64032197	2.792654	21.702734	8.1000004	8.7885342	3.4082839	4.4518433	1.9911112	16.455555	5.5951948	6.5876555	2.2441437	3.3085999	1.2599444	4.0149455	1.2556422	10	3	5	2	0	0	-1.212	1.273	-3.0825901	-0.99233001	7.7066617	1.5429585	-120349.63	-44891.316	-881165.44	-187387.88	-195.36797	-114.00329	-9.2977896	-9.2571297	9.2977896	9.2571297	-1.75152	-0.34658	9.2935705	3.5745182	0	0.44168156	0.34659702	0.65397364	0.69053531	16	6	3	1	5	1	1	0	3.2978964	1.1435173	-3.2978964	-1.1435173	0.10628451	0.25686762	0.1189777	0.31399009	25.592316	0	79.93119	27.728603	14.714787	0	26.509127	0	41.296692	20.648346	12.949531	14.708499	17.440542	0	66.422241	24.509808	0	24.509808	0	5.6825762	0	19.249496	0	13.703812	13.566921	31.070162	15.535081	0.61724591	0.54351544	0.38393316	0.55324155	0.18057035	0.20609452	0.38275409	0.45648456	0.61606687	0.44675845	0.20218372	0.25039005	218.85225	76.748222	136.12828	78.12162	64.023468	29.102001	135.71024	64.458847	218.43419	63.085449	71.686768	35.356846	0.45454547	0.40000001	0.83333331	0.66666669	6.6955562	2.0402913	-109176.91	-41581.129	-874949.31	-184630.39	-212.30856	-112.35474	-9.0281897	-9.3831501	9.0281897	9.3831501	-1.71743	-0.57612002	5840.9595	630.51788	2462.0884	214.55222	3645.4792	427.45859	5574.3516	619.02496	2521.3723	249.78767	2872.5801	367.12866	447.00702	13.601581	354.56247	141.20706	354.56247	141.20706	6	3	0	0	3.9394462	2.1365707	3	1	0.44444445	0.69999999	-1.08076	1.0904	122.67597	25.385227	15.173408	7.7454643	43.268166	0	39.365837	25.385227	6.37115	27.047791	33.57106	0	0	0	35.286369	70.572739	0	0	96.02774	5.2434282	9.6436901	3.5066099	47.724434	23.862217	135.11197	25.385227	21.135065	25.385227	25.777098	8.4290028	5.513495	0	35.286369	70.572739	54.539246	7.7454643	66.652031	0	2.97527	1.9955703	2.6710107	1.4570894	1.0529832	0.264063	155.05	57.529999	0.40063059	0.72192812	5.8579812	4.321928	3.218976	2.1508632	9.2616816	6.3392239	354.56247	141.20706	459.33908	171.52238	329	123.75	368.4462	146.84282	38.498993	0	5.6825762	0	175.98361	73.901039	48.280186	14.708499	98.449257	40.700764	4.3805156	4.1316624	0.050472707	0.12891091	2.7469614	3.0399685	2.2817206	2.3863378	1.8853104	1.3811328	1.0711942	0.76460892	0.61839294	0.37496516	0.36325467	0.10444269	0.21836501	0.003713427	0.10543169	0	632.5	369.625	375	202.75	288	151.75	235.375	131.625	192.875	114	149.5	93.375	86.75	50.625	62	21	6.745369	0.5	0.5	0.5	6.9462218	0.70710677	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.8824227	-2.1349969	-2.740257	-2.1030979	-2.7167339	-2.0548558	-9.5728979	-5.5056005	-9.1600933	-5.1245027	-8.9277639	-5.0873437	1.3459841	1.1524351	388.875	216.375	523.625	266	473.5	181.875	245.75	79.125	127.25	29	70.5	7.75	36.875	0.375	15.875	0	0.4704861	0.19686985	0.30270845	0.05887939	1.9676664	1.4700758	1.9390491	1.4189216	2.2312331	1.5765135	2.6361217	1.8721858	3.0093465	2.0826175	2.9558017	1.9935706	2.0472412	1.0258491	1.9899577	0.1923407	0.60320288	0.5624491	1.4508127	1.5517383	1.81155	2.2290576	2.1157382	2.5174792	2.2063708	2.5570891	2.1661503	3.3663187	1.9928209	4.9499621	1.4679941	0	1.401382	1.2391664	541.60822	265.80368	759	329.375	1429	701.75	983.75	412.75	622.125	210.5	278.25	85.375	135.5	29.875	71.25	7.75	36.875	0.375	15.875	0	1040.125	485.375	460.125	146.75	148.625	28.625	32.5	6.25	8.25	0.875	0.75	0	0	0	376.36899	138.12199	1698	114	49	12	144	46
Riboflavin	3-hydroxybenzoic acid	No	OP	O=C1N=C2N(CC(O)C(O)C(O)CO)c3c(N=C2C(=O)N1)cc(C)c(C)c3	O=C(O)c1cc(O)ccc1	8.1208982	2.8390241	-119971.64	-44746.445	-893030.75	-185038.89	-188.34644	-111.17833	-9.1690502	-9.5076303	9.1690502	9.5076303	-1.64407	-0.58082002	52.467861	18.726757	592.59241	299.6662	592.59241	299.6662	0	1	0	1	3	0	5	0	8	3	6	6	47	16	5	3	13	6	27	10	13	6	81.63047	24.083853	1.7368186	1.5052408	17	7	0	0	0	20	6	0	4	0	6	3	0	0	0	1.8318633	2.3725212	-2.6422694	-2.1706212	-0.62805891	-0.63017851	0.63818932	0.6902262	2.6822796	2.1850998	-2.8361907	-2.1028779	-0.65420026	-0.55156702	0.53626537	0.75999343	2.5363755	2.3307672	-2.419152	-1.8625317	-0.43298697	-0.46554083	0.80107641	0.82842892	2.9013417	2.4875474	29.060141	7.517242	5	1	0.1724138	0.1	6	6	49	16	4	1	29	10	7	1	5	1	0.1724138	0.1	39	9	0	0	19.877951	7.5604777	14.747956	5.1120768	10.300965	3.809401	11.17928	4.5604777	12.722453	4.6983771	8.2948055	2.7227049	4.6378636	2.0713673	5.6041903	2.9663265	3	0	3	0	1.1439787	1.0994786	0.81937075	0.80527097	11	5	59.136795	2.8016026	12.797642	5.4474435	-9.3618603	-19.48101	6.9291735	-14.115073	0.000527827	5.48E-15	6.10E-05	0	4.32E+11	9.16E+09	-4.7135372	-3.4495621	4.32E+11	9.16E+09	-46.284283	-14.33236	8.4922256	3.3937416	38.788399	11.861645	30.917227	8.075491	16.291033	5.3659377	-0.82960212	-0.76410663	-0.45778766	-0.49608746	0.11300486	0.1732516	2.7400076	1.9832846	-1.1704826	-0.85417759	-0.46408653	-0.40398043	0.026157906	0.19417298	2.7364149	2.1149628	-0.52599502	-0.4296048	-0.23169312	-0.24104726	0.22149152	0.27034467	3.0150979	2.269201	0.12525357	0	12.165148	3.1215293	14.916709	6.6013584	5.8196797	1.8601425	0.84842765	0.6070686	1.1419178	0.87450016	-3.0876336	-1.2297851	0	0	7.9139967	4.4001555	9.6670046	3.6324797	-0.64043641	-0.99912733	6.7490888	4.6395445	10.719789	14	2.0665627	1.0527486	0.64032197	3.2449009	21.702734	8.1000004	8.7885342	3.4082839	4.4518433	2.2857144	16.455555	5.5951948	6.5876555	2.2441437	3.3085999	1.4463648	4.0149455	1.2556422	10	3	5	2	0	0	-1.212	1.312	-3.0825901	-0.99233001	7.7066617	2.723069	-120349.63	-44890.02	-881165.44	-184430.08	-195.36797	-112.70806	-9.2977896	-9.2323599	9.2977896	9.2323599	-1.75152	-0.60861999	9.2935705	3.5707798	0	0.44168156	0.26277322	0.65397364	0.73722678	16	6	3	1	5	1	1	0	3.2978964	1.1050156	-3.2978964	-1.1050156	0.10628451	0.26363117	0.1189777	0.32561678	25.592316	2.2085397	79.93119	25.520063	14.714787	0	26.509127	0	41.296692	20.648346	12.949531	14.708499	17.440542	0	66.422241	36.764713	0	12.254904	0	5.6825762	0	19.249496	0	13.703812	13.566921	31.070162	15.535081	0.61724591	0.54351544	0.38393316	0.55324155	0.18057035	0.20609452	0.38275409	0.45648456	0.61606687	0.44675845	0.20218372	0.25039005	218.85225	76.748222	136.12828	78.12162	64.023468	29.102001	135.71024	64.458847	218.43419	63.085449	71.686768	35.356846	0.45454547	0.40000001	0.83333331	0.66666669	6.6955562	2.7731206	-109176.91	-41579.406	-874949.31	-180683.84	-212.30856	-110.63077	-9.0281897	-9.5241804	9.0281897	9.5241804	-1.71743	-0.59915	5840.9595	723.80609	2462.0884	190.19685	3645.4792	533.60925	5574.3516	723.80609	2521.3723	208.28195	2872.5801	515.52417	447.00702	0	354.56247	141.20706	354.56247	141.20706	6	3	0	0	3.9394462	2.2891786	3	1	0.44444445	0	-1.08076	1.0904	122.67597	25.385227	15.173408	7.7454643	43.268166	0	39.365837	25.385227	6.37115	27.047791	33.57106	0	0	0	35.286369	70.572739	0	0	96.02774	5.2434282	9.6436901	3.5066099	47.724434	23.862217	135.11197	25.385227	21.135065	25.385227	25.777098	8.4290028	5.513495	0	35.286369	70.572739	54.539246	7.7454643	66.652031	0	2.97527	2.1080084	2.6710107	1.4566977	1.0529832	0	155.05	57.529999	0.40063059	0.72192812	5.8579812	4.321928	3.218976	2.2245147	9.2616816	6.3255587	354.56247	141.20706	459.33908	171.52238	329	125.625	368.4462	149.19888	38.498993	0	5.6825762	0	175.98361	73.901039	48.280186	14.708499	98.449257	40.700764	4.3805156	3.5663154	0.050472707	0.13785452	2.7469614	3.062412	2.2817206	2.5383334	1.8853104	1.494061	1.0711942	0.70181119	0.61839294	0.34213299	0.36325467	0.10855518	0.21836501	0.005017896	0.10543169	0	632.5	377.75	375	215	288	155	235.375	130.5	192.875	110.5	149.5	90.875	86.75	56.125	62	29.125	6.745369	0.5	0.5	6.5	6.9462218	6.5192022	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.8824227	-2.0596762	-2.740257	-2.0423212	-2.7167339	-2.0259612	-9.5728979	-5.46488	-9.1600933	-5.2530823	-8.9277639	-5.2429376	1.3459841	1.1661102	388.875	213	523.625	269.25	473.5	182.5	245.75	68.875	127.25	28	70.5	7.875	36.875	0.5	15.875	0	0.4704861	0.1967742	0.30270845	0.062260535	1.9676664	1.049677	1.9390491	0.97983366	2.2312331	1.0842074	2.6361217	1.2758275	3.0093465	1.4623747	2.9558017	1.4710184	2.0472412	0.8534463	1.9899577	0.56801653	0.60320288	0.44627661	1.4508127	1.108584	1.81155	1.7599983	2.1157382	2.2664952	2.2063708	2.4883437	2.1661503	3.1609869	1.9928209	5.3158832	1.4679941	0	1.401382	1.2267995	541.60822	269.90964	759	331.125	1429	721.125	983.75	435.125	622.125	210.125	278.25	76.5	135.5	30.5	71.25	8.125	36.875	0.5	15.875	0	1040.125	508.125	460.125	165.875	148.625	27.625	32.5	7.625	8.25	2.5	0.75	0.25	0	0	376.36899	138.12199	1698	117	49	11	144	46
Riboflavin	4-hydroxybenzoic acid	No	OP	O=C1N=C2N(CC(O)C(O)C(O)CO)c3c(N=C2C(=O)N1)cc(C)c(C)c3	O=C(O)c1ccc(O)cc1	8.1208982	1.9462641	-119971.64	-44748.18	-893030.75	-184306.38	-188.34644	-112.91412	-9.1690502	-9.60781	9.1690502	9.60781	-1.64407	-0.48146999	52.467861	18.726757	592.59241	301.81879	592.59241	301.81879	0	1	0	1	3	0	5	0	8	3	6	6	47	16	5	3	13	6	27	10	13	6	81.63047	24.083853	1.7368186	1.5052408	17	7	0	0	0	20	6	0	4	0	6	3	0	0	0	1.8318633	2.3101141	-2.6422694	-2.1704814	-0.62805891	-0.64125836	0.63818932	0.70453465	2.6822796	2.1825616	-2.8361907	-2.103312	-0.65420026	-0.53807992	0.53626537	0.80591482	2.5363755	2.3302937	-2.419152	-1.8619499	-0.43298697	-0.49986199	0.80107641	0.85431087	2.9013417	2.4863067	29.060141	7.517242	5	1	0.1724138	0.1	6	6	49	16	4	1	29	10	7	1	5	1	0.1724138	0.1	39	9	0	0	19.877951	7.5604777	14.747956	5.1120768	10.300965	3.809401	11.17928	4.5604777	12.722453	4.6983771	8.2948055	2.7227049	4.6378636	2.0713673	5.6041903	2.9663265	3	0	3	0	1.1439787	1.0983857	0.81937075	0.80527097	11	6	59.136795	6.2560349	12.797642	5.5695858	-9.3618603	-16.003515	6.9291735	-10.624135	0.000527827	7.13E-14	6.10E-05	0	4.32E+11	1.45E+09	-4.7135372	-2.6427453	4.32E+11	1.45E+09	-46.284283	-14.307468	8.4922256	3.3848412	38.788399	11.998507	30.917227	7.9257431	16.291033	5.3793807	-0.82960212	-0.76520085	-0.45778766	-0.49077448	0.11300486	0.15806064	2.7400076	1.9810377	-1.1704826	-0.85407144	-0.46408653	-0.3547875	0.026157906	0.16445385	2.7364149	2.1131144	-0.52599502	-0.4296844	-0.23169312	-0.23703328	0.22149152	0.25962123	3.0150979	2.2674515	0.12525357	0	12.165148	3.1222901	14.916709	6.7117357	5.8196797	1.9519131	0.84842765	0.58162862	1.1419178	0.85147381	-3.0876336	-1.2127537	0	0	7.9139967	4.4138756	9.6670046	3.6343219	-0.64043641	-0.99062496	6.7490888	5.2714386	10.719789	14	2.0665627	1.1828648	0.64032197	2.3891377	21.702734	8.1000004	8.7885342	3.4082839	4.4518433	2.2857144	16.455555	5.5951948	6.5876555	2.2441437	3.3085999	1.4463648	4.0149455	1.2556422	10	3	5	2	0	0	-1.212	1.275	-3.0825901	-0.99233001	7.7066617	1.9109356	-120349.63	-44891.781	-881165.44	-183665.55	-195.36797	-114.46594	-9.2977896	-9.3487902	9.2977896	9.3487902	-1.75152	-0.53271002	9.2935705	3.5707798	0	0.44168156	0.17094104	0.65397364	0.82905895	16	6	3	1	5	1	1	0	3.2978964	1.1020565	-3.2978964	-1.1020565	0.10628451	0.26426756	0.1189777	0.32650965	25.592316	2.2085397	79.93119	25.520063	14.714787	0	26.509127	0	41.296692	20.648346	12.949531	14.708499	17.440542	0	66.422241	49.019615	0	0	0	5.6825762	0	19.249496	0	13.703812	13.566921	31.070162	15.535081	0.61724591	0.54351544	0.38393316	0.55324155	0.18057035	0.20609452	0.38275409	0.45648456	0.61606687	0.44675845	0.20218372	0.25039005	218.85225	76.748222	136.12828	78.12162	64.023468	29.102001	135.71024	64.458847	218.43419	63.085449	71.686768	35.356846	0.45454547	0.5	0.83333331	1	6.6955562	1.9509354	-109176.91	-41580.711	-874949.31	-179973.73	-212.30856	-111.9367	-9.0281897	-9.5935497	9.0281897	9.5935497	-1.71743	-0.49816	5840.9595	772.58942	2462.0884	132.06725	3645.4792	640.52216	5574.3516	772.58942	2521.3723	231.91406	2872.5801	540.67535	447.00702	0	354.56247	141.20706	354.56247	141.20706	6	3	0	0	3.9394462	2.3650644	3	1	0.44444445	0.69999999	-1.08076	1.0904	122.67597	25.385227	15.173408	7.7454643	43.268166	0	39.365837	25.385227	6.37115	27.047791	33.57106	0	0	0	35.286369	70.572739	0	0	96.02774	5.2434282	9.6436901	3.5066099	47.724434	23.862217	135.11197	25.385227	21.135065	25.385227	25.777098	8.4290028	5.513495	0	35.286369	70.572739	54.539246	7.7454643	66.652031	0	2.97527	2.2261798	2.6710107	1.3198532	1.0529832	0	155.05	57.529999	0.40063059	0.72192812	5.8579812	4.321928	3.218976	2.3442218	9.2616816	6.3056221	354.56247	141.20706	459.33908	171.52238	329	125.75	368.4462	149.03252	38.498993	0	5.6825762	0	175.98361	73.901039	48.280186	14.708499	98.449257	40.700764	4.3805156	2.4117165	0.050472707	0.15394704	2.7469614	3.1048694	2.2817206	2.7387249	1.8853104	1.6164911	1.0711942	0.68607146	0.61839294	0.28325644	0.36325467	0.068641849	0.21836501	0.004217042	0.10543169	0	632.5	368.75	375	213.5	288	153.625	235.375	125.25	192.875	101.625	149.5	81.25	86.75	55.25	62	31	6.745369	0.5	0.5	6.5	6.9462218	6.5192022	0.5	1.118034	0.5	1	0.70710677	0.5	-2.8824227	-2.0457997	-2.740257	-2.0325243	-2.7167339	-2.0230308	-9.5728979	-5.2618818	-9.1600933	-5.1788659	-8.9277639	-5.0612154	1.3459841	1.1655921	388.875	221.625	523.625	297.75	473.5	186	245.75	62.625	127.25	23	70.5	5.125	36.875	0.5	15.875	0	0.4704861	0.15947925	0.30270845	0.041916169	1.9676664	0.52295333	1.9390491	0.56555277	2.2312331	0.60903949	2.6361217	0.61203992	3.0093465	0.68574673	2.9558017	0.67236489	2.0472412	0.55517715	1.9899577	0.67586619	0.60320288	0.17141619	1.4508127	0.43332669	1.81155	0.93094522	2.1157382	1.3895357	2.2063708	1.8079216	2.1661503	2.7622209	1.9928209	5.6503105	1.4679941	0	1.401382	1.2242482	541.60822	268.43005	759	328.625	1429	732.625	983.75	462.625	622.125	214.125	278.25	70	135.5	24.5	71.25	5.25	36.875	0.5	15.875	0	1040.125	511	460.125	164.875	148.625	28.125	32.5	7.375	8.25	1.5	0.75	0.125	0	0	376.36899	138.12199	1698	120	49	11	144	46
Riboflavin	2-fluorobenzoic acid	No	OP	O=C1N=C2N(CC(O)C(O)C(O)CO)c3c(N=C2C(=O)N1)cc(C)c(C)c3	Fc1c(C(=O)O)cccc1	8.1208982	3.5717735	-119971.64	-48221.813	-893030.75	-191094.77	-188.34644	-109.65884	-9.1690502	-9.9384804	9.1690502	9.9384804	-1.64407	-0.72428	52.467861	17.814964	592.59241	292.99442	592.59241	292.99442	0	1	0	1	3	0	5	0	8	2	6	6	47	15	5	2	13	4	27	10	13	7	81.63047	25.342234	1.7368186	1.6894822	17	7	0	0	1	20	5	0	4	0	6	2	0	0	0	1.8318633	2.4522195	-2.6422694	-2.1363075	-0.62805891	-0.64855653	0.63818932	0.67737442	2.6822796	2.1923816	-2.8361907	-2.115344	-0.65420026	-0.52190381	0.53626537	0.78134865	2.5363755	2.2570982	-2.419152	-1.8477132	-0.43298697	-0.46572989	0.80107641	0.83215553	2.9013417	2.4719689	29.060141	7.6270351	5	1	0.1724138	0.1	6	6	49	15	4	1	29	10	7	1	5	1	0.1724138	0.1	39	8	0	0	19.877951	7.5604777	14.747956	5.0428276	10.300965	3.809401	11.17928	4.5604777	12.722453	4.7152143	8.2948055	2.6940634	4.6378636	2.0773504	5.6041903	2.9831634	3	0	3	0	1.1439787	1.1449479	0.81937075	0.84333068	11	5	59.136795	9.7888842	12.797642	5.6225281	-9.3618603	-13.546141	6.9291735	-5.9350109	0.000527827	0.000302362	6.10E-05	0	4.32E+11	1.16E+12	-4.7135372	-2.1986952	4.32E+11	1.16E+12	-46.284283	-9.9654894	8.4922256	3.0358975	38.788399	13.035922	30.917227	7.0651665	16.291033	7.6111298	-0.82960212	-0.73418385	-0.45778766	-0.45513391	0.11300486	0.098670796	2.7400076	1.9634243	-1.1704826	-0.85425341	-0.46408653	-0.30614787	0.026157906	0.22882183	2.7364149	2.0450544	-0.52599502	-0.40479973	-0.23169312	-0.22427261	0.22149152	0.21918669	3.0150979	2.2342744	0.12525357	4.38E-08	12.165148	2.5859711	14.916709	4.9909692	5.8196797	2.0728431	0.84842765	1.258094	1.1419178	1.5438982	-3.0876336	-1.7199037	0	0	7.9139967	4.3627906	9.6670046	3.4875305	-0.64043641	-0.99850035	6.7490888	4.1766448	10.719789	14	2.0665627	1.0113137	0.64032197	3.8765707	21.702734	8.1000004	8.7885342	3.4082839	4.4518433	1.9911112	16.455555	5.4760385	6.5876555	2.1897676	3.3085999	1.2263077	4.0149455	1.1991251	10	2	5	1	0	0	-1.212	1.734	-3.0825901	-1.64926	7.7066617	3.7041655	-120349.63	-48182.938	-881165.44	-190225.47	-195.36797	-110.5838	-9.2977896	-9.8157701	9.2977896	9.8157701	-1.75152	-0.76341999	9.2935705	3.5022712	0	0.44168156	0.35098252	0.65397364	0.64901757	16	6	3	1	5	1	1	0	3.2978964	0.98304206	-3.2978964	-0.98304206	0.10628451	0.29909348	0.1189777	0.33306968	25.592316	0	79.93119	19.270084	14.714787	9.0208454	26.509127	0	41.296692	10.324173	12.949531	14.708499	17.440542	0	66.422241	24.509808	0	24.509808	0	5.6825762	0	19.249496	11.908636	13.703812	13.566921	31.070162	7.7675405	0.61724591	0.5701943	0.38393316	0.60671842	0.18057035	0.24518032	0.38275409	0.4298057	0.61606687	0.39328158	0.20218372	0.18462536	218.85225	77.310547	136.12828	82.262711	64.023468	33.243095	135.71024	58.275768	218.43419	53.323601	71.686768	25.032671	0.45454547	0.40000001	0.83333331	0.66666669	6.6955562	3.5102615	-109176.91	-44598.461	-874949.31	-184929.5	-212.30856	-106.93041	-9.0281897	-10.14955	9.0281897	10.14955	-1.71743	-0.79751003	5840.9595	639.79236	2462.0884	224.55592	3645.4792	415.23648	5574.3516	639.79236	2521.3723	248.80649	2872.5801	388.52008	447.00702	2.4658139	354.56247	135.58632	354.56247	135.58632	6	3	0	0	3.9394462	2.1368809	3	1	0.44444445	0.69999999	-1.08076	1.5239	122.67597	0	15.173408	7.7454643	43.268166	9.1210184	39.365837	25.385227	6.37115	27.047791	33.57106	0	0	0	35.286369	70.572739	0	0	96.02774	14.960114	9.6436901	3.3359301	47.724434	23.862217	135.11197	14.960114	21.135065	34.506245	25.777098	3.185575	5.513495	0	35.286369	70.572739	54.539246	7.7454643	66.652031	0	2.97527	2.0368905	2.6710107	1.3882616	1.0529832	0.000426387	155.05	37.299999	0.40063059	0.72192812	5.8579812	4.321928	3.218976	2.1508632	9.2616816	6.3392239	354.56247	135.58632	459.33908	166.14241	329	122.375	368.4462	145.16074	38.498993	0	5.6825762	0	175.98361	86.372002	48.280186	14.708499	98.449257	27.133842	4.3805156	5.1482549	0.050472707	0.18801424	2.7469614	3.005841	2.2817206	2.3081424	1.8853104	1.4474674	1.0711942	0.71343935	0.61839294	0.24446034	0.36325467	0.061988842	0.21836501	0.00883751	0.10543169	0	632.5	364.125	375	197.875	288	147.5	235.375	127.75	192.875	110.625	149.5	87.5	86.75	43.875	62	21.75	6.745369	0.5	0.5	6.5192022	6.9462218	6.5383482	0.5	1.118034	0.5	0.70710677	0.70710677	0.5	-2.8824227	-2.025424	-2.740257	-2.0213542	-2.7167339	-2.0208437	-9.5728979	-5.3025527	-9.1600933	-5.250453	-8.9277639	-5.1961884	1.3459841	1.1511935	388.875	192.75	523.625	256.875	473.5	178.25	245.75	66	127.25	19.5	70.5	4.625	36.875	0.75	15.875	0	0.4704861	0.13559322	0.30270845	0.036203522	1.9676664	1.5293995	1.9390491	1.4493333	2.2312331	1.6374543	2.6361217	1.9597934	3.0093465	2.1422534	2.9558017	2.0369756	2.0472412	0.94104624	1.9899577	0.77318722	0.60320288	0.54732639	1.4508127	1.6216826	1.81155	2.2356074	2.1157382	2.8066139	2.2063708	3.5671251	2.1661503	4.6777091	1.9928209	5.0500412	1.4679941	0	1.401382	1.2318112	541.60822	261.80963	759	322.5	1429	662.25	983.75	380.875	622.125	194.125	278.25	69.625	135.5	20	71.25	4.625	36.875	0.75	15.875	0	1040.125	469.5	460.125	124	148.625	15.875	32.5	3.625	8.25	0.5	0.75	0	0	0	376.36899	140.11299	1698	114	49	12	144	46
Riboflavin	3-fluorobenzoic acid	No	OP	O=C1N=C2N(CC(O)C(O)C(O)CO)c3c(N=C2C(=O)N1)cc(C)c(C)c3	Fc1cc(C(=O)O)ccc1	8.1208982	2.7588096	-119971.64	-48224.105	-893030.75	-187610.88	-188.34644	-111.95262	-9.1690502	-9.9506302	9.1690502	9.9506302	-1.64407	-0.75435001	52.467861	17.814964	592.59241	296.91403	592.59241	296.91403	0	1	0	1	3	0	5	0	8	2	6	6	47	15	5	2	13	4	27	10	13	7	81.63047	25.342234	1.7368186	1.6894822	17	7	0	0	1	20	5	0	4	0	6	2	0	0	0	1.8318633	2.3725212	-2.6422694	-2.1381588	-0.62805891	-0.65131921	0.63818932	0.67745996	2.6822796	2.1840715	-2.8361907	-2.1111095	-0.65420026	-0.52545899	0.53626537	0.79445976	2.5363755	2.2575018	-2.419152	-1.8475949	-0.43298697	-0.4656294	0.80107641	0.83216125	2.9013417	2.4722297	29.060141	7.6270351	5	1	0.1724138	0.1	6	6	49	15	4	1	29	10	7	1	5	1	0.1724138	0.1	39	8	0	0	19.877951	7.5604777	14.747956	5.0428276	10.300965	3.809401	11.17928	4.5604777	12.722453	4.6983771	8.2948055	2.6880803	4.6378636	2.0713673	5.6041903	2.9663265	3	0	3	0	1.1439787	1.1472917	0.81937075	0.84333068	11	5	59.136795	7.71557	12.797642	5.5147858	-9.3618603	-14.059291	6.9291735	-8.6335773	0.000527827	0.000625788	6.10E-05	0	4.32E+11	7.35E+09	-4.7135372	-2.6109505	4.32E+11	7.35E+09	-46.284283	-8.1731081	8.4922256	2.8957577	38.788399	10.782965	30.917227	7.9379778	16.291033	5.4257135	-0.82960212	-0.72163403	-0.45778766	-0.46268457	0.11300486	0.10673767	2.7400076	1.9602948	-1.1704826	-0.85412097	-0.46408653	-0.30538699	0.026157906	0.24338162	2.7364149	2.0452645	-0.52599502	-0.40541816	-0.23169312	-0.22428694	0.22149152	0.21918418	3.0150979	2.2343802	0.12525357	1.13E-07	12.165148	2.6463332	14.916709	5.2190413	5.8196797	2.3515117	0.84842765	1.1821883	1.1419178	1.4543204	-3.0876336	-1.6537409	0	0	7.9139967	4.3519249	9.6670046	3.4860716	-0.64043641	-0.99716264	6.7490888	4.4541459	10.719789	14	2.0665627	1.0196649	0.64032197	3.4964387	21.702734	8.1000004	8.7885342	3.4082839	4.4518433	2.2857144	16.455555	5.4760385	6.5876555	2.1897676	3.3085999	1.4077512	4.0149455	1.1991251	10	2	5	1	0	0	-1.212	1.773	-3.0825901	-1.64926	7.7066617	2.5570166	-120349.63	-48185.258	-881165.44	-186910.69	-195.36797	-112.90647	-9.2977896	-9.8275404	9.2977896	9.8275404	-1.75152	-0.65065002	9.2935705	3.4985328	0	0.44168156	0.25354403	0.65397364	0.74645615	16	6	3	1	5	1	1	0	3.2978964	0.93940121	-3.2978964	-0.93940121	0.10628451	0.31011641	0.1189777	0.34861428	25.592316	2.2085397	79.93119	17.061544	14.714787	9.0208454	26.509127	0	41.296692	10.324173	12.949531	14.708499	17.440542	0	66.422241	36.764713	0	12.254904	0	5.6825762	0	19.249496	11.908636	13.703812	13.566921	31.070162	7.7675405	0.61724591	0.5701943	0.38393316	0.60671842	0.18057035	0.24518032	0.38275409	0.4298057	0.61606687	0.39328158	0.20218372	0.18462536	218.85225	77.310547	136.12828	82.262711	64.023468	33.243095	135.71024	58.275768	218.43419	53.323601	71.686768	25.032671	0.45454547	0.40000001	0.83333331	0.66666669	6.6955562	2.734513	-109176.91	-44600.344	-874949.31	-181687.03	-212.30856	-108.81251	-9.0281897	-10.16468	9.0281897	10.16468	-1.71743	-0.82251	5840.9595	743.23785	2462.0884	188.4435	3645.4792	554.79443	5574.3516	743.23779	2521.3723	343.15234	2872.5801	398.17014	447.00702	1.9153807	354.56247	135.58632	354.56247	135.58632	6	3	0	0	3.9394462	2.3031631	3	1	0.44444445	0	-1.08076	1.5239	122.67597	0	15.173408	7.7454643	43.268166	9.1210184	39.365837	25.385227	6.37115	27.047791	33.57106	0	0	0	35.286369	70.572739	0	0	96.02774	14.960114	9.6436901	3.3359301	47.724434	23.862217	135.11197	14.960114	21.135065	34.506245	25.777098	3.185575	5.513495	0	35.286369	70.572739	54.539246	7.7454643	66.652031	0	2.97527	2.0484056	2.6710107	1.3794743	1.0529832	0.000688231	155.05	37.299999	0.40063059	0.72192812	5.8579812	4.321928	3.218976	2.2245147	9.2616816	6.3255587	354.56247	135.58632	459.33908	166.14241	329	122.125	368.4462	146.39922	38.498993	0	5.6825762	0	175.98361	86.372002	48.280186	14.708499	98.449257	27.133842	4.3805156	4.8538713	0.050472707	0.17197098	2.7469614	3.0586987	2.2817206	2.540555	1.8853104	1.7358768	1.0711942	0.68097872	0.61839294	0.22886795	0.36325467	0.065369934	0.21836501	0.000932172	0.10543169	0	632.5	337.125	375	185	288	133.125	235.375	111.875	192.875	92	149.5	73.5	86.75	41.125	62	23.625	6.745369	0.5	0.5	6.5	6.9462218	6.5192022	0.5	0.5	0.5	1	0.70710677	1.118034	-2.8824227	-2.0117712	-2.740257	-2.0055261	-2.7167339	-2.0019245	-9.5728979	-5.2233052	-9.1600933	-4.9830217	-8.9277639	-4.9325185	1.3459841	1.1562792	388.875	221.625	523.625	309.375	473.5	207.75	245.75	63.625	127.25	17.75	70.5	5.125	36.875	0.125	15.875	0	0.4704861	0.14178404	0.30270845	0.046927374	1.9676664	1.2022094	1.9390491	1.1247599	2.2312331	1.3050123	2.6361217	1.5460664	3.0093465	1.6596867	2.9558017	1.5717483	2.0472412	0.84843987	1.9899577	0.82332677	0.60320288	0.56060904	1.4508127	1.1239061	1.81155	1.5259557	2.1157382	2.6362422	2.2063708	4.0091686	2.1661503	4.8239865	1.9928209	5.6107435	1.4679941	0	1.401382	1.2286075	541.60822	263.91666	759	324.25	1429	693	983.75	436.25	622.125	221.625	278.25	67.625	135.5	18.875	71.25	5.25	36.875	0.125	15.875	0	1040.125	471.375	460.125	126.875	148.625	13.875	32.5	4	8.25	1.125	0.75	0.125	0	0	376.36899	140.11299	1698	117	49	11	144	46
Riboflavin	4-fluorobenzoic acid	Yes	OP	O=C1N=C2N(CC(O)C(O)C(O)CO)c3c(N=C2C(=O)N1)cc(C)c(C)c3	Fc1ccc(C(=O)O)cc1	8.1208982	1.2798125	-119971.64	-48225.148	-893030.75	-186939	-188.34644	-112.99735	-9.1690502	-10.03742	9.1690502	10.03742	-1.64407	-0.77661997	52.467861	17.814964	592.59241	296.60992	592.59241	296.60992	0	1	0	1	3	0	5	0	8	2	6	6	47	15	5	2	13	4	27	10	13	7	81.63047	25.342234	1.7368186	1.6894822	17	7	0	0	1	20	5	0	4	0	6	2	0	0	0	1.8318633	2.3101141	-2.6422694	-2.1387479	-0.62805891	-0.64731956	0.63818932	0.68122798	2.6822796	2.1815917	-2.8361907	-2.1100173	-0.65420026	-0.53844631	0.53626537	0.8084963	2.5363755	2.2576365	-2.419152	-1.8475577	-0.43298697	-0.46555173	0.80107641	0.83218861	2.9013417	2.472306	29.060141	7.6270351	5	1	0.1724138	0.1	6	6	49	15	4	1	29	10	7	1	5	1	0.1724138	0.1	39	8	0	0	19.877951	7.5604777	14.747956	5.0428276	10.300965	3.809401	11.17928	4.5604777	12.722453	4.6983771	8.2948055	2.6880803	4.6378636	2.0713673	5.6041903	2.9663265	3	0	3	0	1.1439787	1.154381	0.81937075	0.84333068	11	6	59.136795	13.501907	12.797642	5.5992026	-9.3618603	-8.1875992	6.9291735	-2.7631946	0.000527827	7.51E-05	6.10E-05	0	4.32E+11	1.95E+10	-4.7135372	-2.413111	4.32E+11	1.95E+10	-46.284283	-8.1007566	8.4922256	2.9608829	38.788399	10.824347	30.917227	7.7049408	16.291033	5.4244051	-0.82960212	-0.70597446	-0.45778766	-0.44709918	0.11300486	0.11224816	2.7400076	1.959313	-1.1704826	-0.85415035	-0.46408653	-0.31214628	0.026157906	0.22895479	2.7364149	2.0453751	-0.52599502	-0.40573141	-0.23169312	-0.22442247	0.22149152	0.21901943	3.0150979	2.2344239	0.12525357	1.48E-08	12.165148	2.6693251	14.916709	5.285675	5.8196797	2.4476423	0.84842765	1.151463	1.1419178	1.4324014	-3.0876336	-1.6386769	0	0	7.9139967	4.3606024	9.6670046	3.4872365	-0.64043641	-0.9959709	6.7490888	4.6069608	10.719789	14	2.0665627	1.0265855	0.64032197	3.2873797	21.702734	8.1000004	8.7885342	3.4082839	4.4518433	2.2857144	16.455555	5.4760385	6.5876555	2.1897676	3.3085999	1.4077512	4.0149455	1.1991251	10	2	5	1	0	0	-1.212	1.7359999	-3.0825901	-1.64926	7.7066617	1.2538329	-120349.63	-48184.191	-881165.44	-186299.98	-195.36797	-111.83905	-9.2977896	-9.9239998	9.2977896	9.9239998	-1.75152	-0.90851998	9.2935705	3.4985328	0	0.44168156	0.16581666	0.65397364	0.83418334	16	6	3	1	5	1	1	0	3.2978964	0.93617487	-3.2978964	-0.93617487	0.10628451	0.31109351	0.1189777	0.34981659	25.592316	2.2085397	79.93119	17.061544	14.714787	9.0208454	26.509127	0	41.296692	10.324173	12.949531	14.708499	17.440542	0	66.422241	49.019615	0	0	0	5.6825762	0	19.249496	11.908636	13.703812	13.566921	31.070162	7.7675405	0.61724591	0.5701943	0.38393316	0.60671842	0.18057035	0.24518032	0.38275409	0.4298057	0.61606687	0.39328158	0.20218372	0.18462536	218.85225	77.310547	136.12828	82.262711	64.023468	33.243095	135.71024	58.275768	218.43419	53.323601	71.686768	25.032671	0.45454547	0.5	0.83333331	1	6.6955562	1.2300187	-109176.91	-44600.992	-874949.31	-181037.22	-212.30856	-109.4613	-9.0281897	-10.21745	9.0281897	10.21745	-1.71743	-0.82739002	5840.9595	793.34906	2462.0884	131.55049	3645.4792	661.79858	5574.3516	793.34906	2521.3723	654.57642	2872.5801	137.09248	447.00702	1.6801511	354.56247	135.58632	354.56247	135.58632	6	3	0	0	3.9394462	2.3795397	3	1	0.44444445	0.69999999	-1.08076	1.5239	122.67597	0	15.173408	7.7454643	43.268166	9.1210184	39.365837	25.385227	6.37115	27.047791	33.57106	0	0	0	35.286369	70.572739	0	0	96.02774	14.960114	9.6436901	3.3359301	47.724434	23.862217	135.11197	14.960114	21.135065	34.506245	25.777098	3.185575	5.513495	0	35.286369	70.572739	54.539246	7.7454643	66.652031	0	2.97527	2.062712	2.6710107	1.3615068	1.0529832	0.000251138	155.05	37.299999	0.40063059	0.72192812	5.8579812	4.321928	3.218976	2.3442218	9.2616816	6.3056221	354.56247	135.58632	459.33908	166.14241	329	121.375	368.4462	146.41153	38.498993	0	5.6825762	0	175.98361	86.372002	48.280186	14.708499	98.449257	27.133842	4.3805156	4.5199099	0.050472707	0.18479002	2.7469614	3.0801761	2.2817206	2.6882861	1.8853104	1.8111663	1.0711942	0.62099952	0.61839294	0.21466331	0.36325467	0.059320621	0.21836501	0.002844139	0.10543169	0	632.5	333.5	375	187.875	288	133.125	235.375	108	192.875	86	149.5	66.25	86.75	42.375	62	23.875	6.745369	0.5	0.5	6.5	6.9462218	6.5192022	0.5	1.118034	0.5	0.70710677	0.70710677	0.5	-2.8824227	-2.0114191	-2.740257	-2.0016785	-2.7167339	-1.9963641	-9.5728979	-5.1852365	-9.1600933	-5.075253	-8.9277639	-5.0715823	1.3459841	1.1588001	388.875	226.875	523.625	324.625	473.5	209.125	245.75	54.625	127.25	15.875	70.5	4.375	36.875	0.375	15.875	0	0.4704861	0.12769952	0.30270845	0.041666668	1.9676664	0.1317993	1.9390491	0.10576729	2.2312331	0.16802034	2.6361217	0.12198638	3.0093465	0.1343191	2.9558017	0.21387638	2.0472412	0.53024578	1.9899577	0.9152056	0.60320288	0.52898407	1.4508127	0.60130906	1.81155	0.93889904	2.1157382	2.8003414	2.2063708	4.4373584	2.1661503	5.1800461	1.9928209	5.7185602	1.4679941	0	1.401382	1.2230924	541.60822	263.26709	759	322	1429	701.25	983.75	453.625	622.125	223	278.25	58.375	135.5	17	71.25	4.5	36.875	0.375	15.875	0	1040.125	474.375	460.125	129	148.625	13.875	32.5	3.75	8.25	1.125	0.75	0.125	0	0	376.36899	140.11299	1698	120	49	11	144	46
Riboflavin	2-aminobenzoic acid	No	OP	O=C1N=C2N(CC(O)C(O)C(O)CO)c3c(N=C2C(=O)N1)cc(C)c(C)c3	O=C(O)c1c(N)cccc1	8.1208982	1.8702676	-119971.64	-42454.48	-893030.75	-185919.45	-188.34644	-72.664513	-9.1690502	-8.6809797	9.1690502	8.6809797	-1.64407	-0.24627	52.467861	19.691551	592.59241	305.10773	592.59241	305.10773	0	1	0	1	3	0	5	0	8	2	6	6	47	17	5	3	13	5	27	10	13	6	81.63047	28.183899	1.7368186	1.6578765	17	7	0	0	0	20	7	0	4	1	6	2	0	0	0	1.8318633	2.4522195	-2.6422694	-2.2257819	-0.62805891	-0.59424585	0.63818932	0.65435815	2.6822796	2.2051375	-2.8361907	-2.3451076	-0.65420026	-0.50715613	0.53626537	0.72391689	2.5363755	2.3097734	-2.419152	-1.8886629	-0.43298697	-0.43132955	0.80107641	0.78920317	2.9013417	2.5302718	29.060141	7.950449	5	1	0.1724138	0.1	6	6	49	17	4	1	29	10	7	2	5	1	0.1724138	0.1	39	10	0	0	19.877951	7.5604777	14.747956	5.2422132	10.300965	3.809401	11.17928	4.5604777	12.722453	4.7152143	8.2948055	2.7937562	4.6378636	2.0773504	5.6041903	2.9831634	3	0	3	0	1.1439787	1.0713906	0.81937075	0.77186263	11	5	59.136795	11.882461	12.797642	5.2541871	-9.3618603	-12.142561	6.9291735	-7.1354923	0.000527827	7.66E-05	6.10E-05	0	4.32E+11	1.76E+12	-4.7135372	-1.5653607	4.32E+11	1.76E+12	-46.284283	-13.181899	8.4922256	4.1367579	38.788399	15.999376	30.917227	9.6269312	16.291033	5.0070691	-0.82960212	-0.80815661	-0.45778766	-0.44099873	0.11300486	0.11981144	2.7400076	2.0233982	-1.1704826	-1.3344121	-0.46408653	-0.31003183	0.026157906	0.18864295	2.7364149	2.1306241	-0.52599502	-0.40645686	-0.23169312	-0.22021709	0.22149152	0.22727992	3.0150979	2.3249345	0.12525357	0.018886067	12.165148	3.1770711	14.916709	7.2799649	5.8196797	1.1760571	0.84842765	0.36359277	1.1419178	0.62380129	-3.0876336	-1.1724628	0	0	7.9139967	4.4804263	9.6670046	3.7950916	-0.64043641	-0.98924792	6.7490888	5.0361872	10.719789	14	2.0665627	1.061231	0.64032197	2.7022099	21.702734	8.1000004	8.7885342	3.4082839	4.4518433	1.9911112	16.455555	5.2554688	6.5876555	2.0894046	3.3085999	1.1643749	4.0149455	1.09808	10	3	5	3	0	0	-1.212	0.90899998	-3.0825901	-1.07516	7.7066617	1.8446927	-120349.63	-42564.742	-881165.44	-184861.63	-195.36797	-66.260918	-9.2977896	-9.1402903	9.2977896	9.1402903	-1.75152	-0.21468	9.2935705	3.7460229	0	0.44168156	0.35185105	0.65397364	0.68967968	16	6	3	1	5	1	1	0	3.2978964	1.1003499	-3.2978964	-1.1003499	0.10628451	0.26604795	0.1189777	0.29758841	25.592316	6.6995511	79.93119	19.270084	14.714787	17.238026	26.509127	0	41.296692	10.324173	12.949531	14.708499	17.440542	0	66.422241	24.509808	0	24.509808	0	5.6825762	0	19.249496	0	13.703812	13.566921	31.070162	14.418659	0.61724591	0.63497496	0.38393316	0.53017259	0.18057035	0.19267774	0.38275409	0.36502501	0.61606687	0.46982741	0.20218372	0.17234728	218.85225	92.22728	136.12828	77.005196	64.023468	27.98558	135.71024	53.018253	218.43419	68.240334	71.686768	25.032671	0.45454547	0.40000001	0.83333331	0.66666669	6.6955562	1.567044	-109176.91	-38905.734	-874949.31	-180499.42	-212.30856	-67.67437	-9.0281897	-8.8607302	9.0281897	8.8607302	-1.71743	-0.31031001	5840.9595	637.51495	2462.0884	219.74718	3645.4792	430.73666	5574.3516	624.54602	2521.3723	270.51535	2872.5801	351.68195	447.00702	15.31763	354.56247	145.24553	354.56247	145.24553	6	3	0	0	3.9394462	2.1560869	3	1	0.44444445	0.69999999	-1.08076	0.96700001	122.67597	32.897186	15.173408	7.7454643	43.268166	0	39.365837	25.385227	6.37115	27.047791	33.57106	0	0	0	35.286369	70.572739	0	0	96.02774	2.7567475	9.6436901	3.7813699	47.724434	23.862217	135.11197	0	21.135065	25.385227	25.777098	3.185575	5.513495	2.7567475	35.286369	103.46992	54.539246	7.7454643	66.652031	0	2.97527	1.9412261	2.6710107	1.6122683	1.0529832	0.26677608	155.05	63.32	0.40063059	0.72192812	5.8579812	4.321928	3.218976	2.1508632	9.2616816	6.3392239	354.56247	145.24553	459.33908	177.67151	329	128	368.4462	152.8701	38.498993	0	5.6825762	17.742489	175.98361	72.142067	48.280186	14.708499	98.449257	44.876331	4.3805156	4.5642428	0.050472707	0.1270265	2.7469614	3.0349832	2.2817206	2.4157138	1.8853104	1.4106352	1.0711942	0.73106235	0.61839294	0.38597935	0.36325467	0.11208623	0.21836501	0.003856244	0.10543169	0	632.5	381.5	375	213.125	288	156.25	235.375	133.625	192.875	114.875	149.5	93	86.75	49.5	62	21.625	6.745369	0.5	0.5	1.8708287	6.9462218	1.6583124	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.8824227	-2.1963334	-2.740257	-2.1713998	-2.7167339	-2.1259847	-9.5728979	-5.2711887	-9.1600933	-5.0976734	-8.9277639	-5.0094485	1.3459841	1.1555315	388.875	150	523.625	182.75	473.5	131.5	245.75	60.5	127.25	25.75	70.5	7.375	36.875	0.375	15.875	0	0.4704861	0.2032	0.30270845	0.061739944	1.9676664	1.4094908	1.9390491	1.2912601	2.2312331	1.4732922	2.6361217	1.7919354	3.0093465	2.0148771	2.9558017	1.9865204	2.0472412	1.0077485	1.9899577	0.26915452	0.60320288	0.61110789	1.4508127	1.5868884	1.81155	2.2980375	2.1157382	2.7796276	2.2063708	3.0924757	2.1661503	3.7266517	1.9928209	4.9489498	1.4679941	0	1.401382	1.2451557	541.60822	270.54849	759	336.875	1429	713.125	983.75	425.5	622.125	210.625	278.25	82.625	135.5	31.75	71.25	8.25	36.875	0.375	15.875	0	1040.125	563.125	460.125	242.75	148.625	79.125	32.5	22.125	8.25	6	0.75	0.875	0	0	376.36899	137.138	1698	114	49	12	144	46
Riboflavin	3-aminobenzoic acid	No	OP	O=C1N=C2N(CC(O)C(O)C(O)CO)c3c(N=C2C(=O)N1)cc(C)c(C)c3	O=C(O)c1cc(N)ccc1	8.1208982	2.8235953	-119971.64	-42450.945	-893030.75	-182610.55	-188.34644	-69.129768	-9.1690502	-8.8744297	9.1690502	8.8744297	-1.64407	-0.37266001	52.467861	19.691551	592.59241	307.95233	592.59241	307.95233	0	1	0	1	3	0	5	0	8	2	6	6	47	17	5	3	13	5	27	10	13	6	81.63047	28.183899	1.7368186	1.6578765	17	7	0	0	0	20	7	0	4	1	6	2	0	0	0	1.8318633	2.3725212	-2.6422694	-2.2243841	-0.62805891	-0.60842574	0.63818932	0.6635344	2.6822796	2.194077	-2.8361907	-2.3323245	-0.65420026	-0.52041966	0.53626537	0.7329824	2.5363755	2.3085787	-2.419152	-1.8851075	-0.43298697	-0.44178835	0.80107641	0.80050927	2.9013417	2.5197377	29.060141	7.950449	5	1	0.1724138	0.1	6	6	49	17	4	1	29	10	7	2	5	1	0.1724138	0.1	39	10	0	0	19.877951	7.5604777	14.747956	5.2422132	10.300965	3.809401	11.17928	4.5604777	12.722453	4.6983771	8.2948055	2.7877734	4.6378636	2.0713673	5.6041903	2.9663265	3	0	3	0	1.1439787	1.0630852	0.81937075	0.77186263	11	5	59.136795	-3.5188699	12.797642	5.1283588	-9.3618603	-25.130825	6.9291735	-19.734068	0.000527827	-1.07E-14	6.10E-05	0	4.32E+11	3.93E+11	-4.7135372	-2.1319139	4.32E+11	3.93E+11	-46.284283	-13.772816	8.4922256	3.9759228	38.788399	13.154058	30.917227	7.1109176	16.291033	5.3967566	-0.82960212	-0.81248587	-0.45778766	-0.45185375	0.11300486	0.13860972	2.7400076	2.0153043	-1.1704826	-1.334286	-0.46408653	-0.35029814	0.026157906	0.19603482	2.7364149	2.1265452	-0.52599502	-0.40850979	-0.23169312	-0.2271615	0.22149152	0.23892207	3.0150979	2.3171277	0.12525357	0	12.165148	3.269845	14.916709	6.923811	5.8196797	1.3208628	0.84842765	0.40784252	1.1419178	0.67444617	-3.0876336	-1.1955163	0	0	7.9139967	4.4573636	9.6670046	3.7919948	-0.64043641	-0.99421871	6.7490888	4.7645416	10.719789	14	2.0665627	1.0361959	0.64032197	3.0721152	21.702734	8.1000004	8.7885342	3.4082839	4.4518433	2.2857144	16.455555	5.2554688	6.5876555	2.0894046	3.3085999	1.336655	4.0149455	1.09808	10	3	5	3	0	0	-1.212	0.94800001	-3.0825901	-1.07516	7.7066617	1.6595087	-120349.63	-42565.363	-881165.44	-181809.77	-195.36797	-66.88147	-9.2977896	-9.0825996	9.2977896	9.0825996	-1.75152	-0.25091001	9.2935705	3.7422845	0	0.44168156	0.25764006	0.65397364	0.74235994	16	6	3	1	5	1	1	0	3.2978964	1.0728149	-3.2978964	-1.0728149	0.10628451	0.27151474	0.1189777	0.30526143	25.592316	8.9080906	79.93119	17.061544	14.714787	17.238026	26.509127	0	41.296692	10.324173	12.949531	14.708499	17.440542	0	66.422241	36.764713	0	12.254904	0	5.6825762	0	19.249496	0	13.703812	13.566921	31.070162	14.418659	0.61724591	0.63497496	0.38393316	0.53017259	0.18057035	0.19267774	0.38275409	0.36502501	0.61606687	0.46982741	0.20218372	0.17234728	218.85225	92.22728	136.12828	77.005196	64.023468	27.98558	135.71024	53.018253	218.43419	68.240334	71.686768	25.032671	0.45454547	0.40000001	0.83333331	0.66666669	6.6955562	2.4577556	-109176.91	-38906.242	-874949.31	-177505.06	-212.30856	-68.182098	-9.0281897	-8.90376	9.0281897	8.90376	-1.71743	-0.47222999	5840.9595	726.69794	2462.0884	187.2265	3645.4792	539.47144	5574.3516	726.69794	2521.3723	211.38631	2872.5801	515.31165	447.00702	0	354.56247	145.24553	354.56247	145.24553	6	3	0	0	3.9394462	2.3019617	3	1	0.44444445	0	-1.08076	0.96700001	122.67597	32.897186	15.173408	7.7454643	43.268166	0	39.365837	25.385227	6.37115	27.047791	33.57106	0	0	0	35.286369	70.572739	0	0	96.02774	2.7567475	9.6436901	3.7813699	47.724434	23.862217	135.11197	0	21.135065	25.385227	25.777098	3.185575	5.513495	2.7567475	35.286369	103.46992	54.539246	7.7454643	66.652031	0	2.97527	2.1958089	2.6710107	1.4683417	1.0529832	0	155.05	63.32	0.40063059	0.72192812	5.8579812	4.321928	3.218976	2.2245147	9.2616816	6.3255587	354.56247	145.24553	459.33908	177.67151	329	129	368.4462	156.02254	38.498993	0	5.6825762	17.742489	175.98361	72.142067	48.280186	14.708499	98.449257	44.876331	4.3805156	3.5392623	0.050472707	0.1304931	2.7469614	3.0948782	2.2817206	2.6385663	1.8853104	1.6105855	1.0711942	0.72747195	0.61839294	0.33414441	0.36325467	0.088530593	0.21836501	0.007518175	0.10543169	0	632.5	387.375	375	222	288	156.75	235.375	130.75	192.875	111.5	149.5	90.375	86.75	60.875	62	34.5	6.745369	0.5	0.5	6.5	6.9462218	6.5192022	0.5	1.118034	0.5	0.5	0.70710677	1.2247449	-2.8824227	-2.1110818	-2.740257	-2.084789	-2.7167339	-2.0673547	-9.5728979	-5.3455315	-9.1600933	-5.1439247	-8.9277639	-5.1188793	1.3459841	1.1644319	388.875	161.375	523.625	195.375	473.5	140.375	245.75	53	127.25	20.375	70.5	6	36.875	0.625	15.875	0	0.4704861	0.18181819	0.30270845	0.052581262	1.9676664	1.0307541	1.9390491	0.97279978	2.2312331	1.031307	2.6361217	1.2106674	3.0093465	1.3224846	2.9558017	1.2855564	2.0472412	0.8422876	1.9899577	0.79268152	0.60320288	0.50145614	1.4508127	1.0152763	1.81155	1.606954	2.1157382	2.1374953	2.2063708	2.5181036	2.1661503	3.5447412	1.9928209	5.3354154	1.4679941	0	1.401382	1.2380788	541.60822	273.71036	759	338.875	1429	758.625	983.75	464.875	622.125	224.125	278.25	79.875	135.5	28.5	71.25	6.875	36.875	0.625	15.875	0	1040.125	597.25	460.125	269.5	148.625	83.75	32.5	26.875	8.25	8.125	0.75	0.875	0	0	376.36899	137.138	1698	117	49	11	144	46
Riboflavin	4-aminobenzoic acid	No	OP	O=C1N=C2N(CC(O)C(O)C(O)CO)c3c(N=C2C(=O)N1)cc(C)c(C)c3	O=C(O)c1ccc(N)cc1	8.1208982	4.0504847	-119971.64	-42452.867	-893030.75	-181920.14	-188.34644	-70.638008	-9.1690502	-8.9059801	9.1690502	8.9059801	-1.64407	-0.25279999	52.467861	19.691551	592.59241	308.88821	592.59241	308.88821	0	1	0	1	3	0	5	0	8	2	6	6	47	17	5	3	13	5	27	10	13	6	81.63047	28.183899	1.7368186	1.6578765	17	7	0	0	0	20	7	0	4	1	6	2	0	0	0	1.8318633	2.3101141	-2.6422694	-2.223964	-0.62805891	-0.62573951	0.63818932	0.67825997	2.6822796	2.1908302	-2.8361907	-2.3297117	-0.65420026	-0.52494848	0.53626537	0.75860375	2.5363755	2.308213	-2.419152	-1.8840221	-0.43298697	-0.46451047	0.80107641	0.82201415	2.9013417	2.5166364	29.060141	7.950449	5	1	0.1724138	0.1	6	6	49	17	4	1	29	10	7	2	5	1	0.1724138	0.1	39	10	0	0	19.877951	7.5604777	14.747956	5.2422132	10.300965	3.809401	11.17928	4.5604777	12.722453	4.6983771	8.2948055	2.7877734	4.6378636	2.0713673	5.6041903	2.9663265	3	0	3	0	1.1439787	1.045857	0.81937075	0.77186263	11	6	59.136795	0.019747263	12.797642	5.1323423	-9.3618603	-21.753401	6.9291735	-16.358482	0.000527827	-1.91E-14	6.10E-05	0	4.32E+11	2.09E+12	-4.7135372	-2.5087388	4.32E+11	2.09E+12	-46.284283	-13.870193	8.4922256	3.9932096	38.788399	12.997119	30.917227	7.2526774	16.291033	5.3949175	-0.82960212	-0.81289911	-0.45778766	-0.45636684	0.11300486	0.13205342	2.7400076	2.0114808	-1.1704826	-1.3342681	-0.46408653	-0.32696947	0.026157906	0.19589595	2.7364149	2.1242905	-0.52599502	-0.40779942	-0.23169312	-0.23028746	0.22149152	0.2393512	3.0150979	2.3133037	0.12525357	0	12.165148	3.2420282	14.916709	7.2391391	5.8196797	1.4276567	0.84842765	0.33934745	1.1419178	0.60905409	-3.0876336	-1.1538885	0	0	7.9139967	4.4764018	9.6670046	3.7945511	-0.64043641	-0.98533946	6.7490888	5.172564	10.719789	14	2.0665627	1.0794569	0.64032197	2.5173626	21.702734	8.1000004	8.7885342	3.4082839	4.4518433	2.2857144	16.455555	5.2554688	6.5876555	2.0894046	3.3085999	1.336655	4.0149455	1.09808	10	3	5	3	0	0	-1.212	0.91100001	-3.0825901	-1.07516	7.7066617	3.0173845	-120349.63	-42564.711	-881165.44	-181238.53	-195.36797	-66.230087	-9.2977896	-9.1469202	9.2977896	9.1469202	-1.75152	-0.47637001	9.2935705	3.7422845	1	0.44168156	0.17291833	0.65397364	0.82708168	16	6	3	1	5	1	1	0	3.2978964	1.0707543	-3.2978964	-1.0707543	0.10628451	0.27199236	0.1189777	0.30584934	25.592316	8.9080906	79.93119	17.061544	14.714787	17.238026	26.509127	0	41.296692	10.324173	12.949531	14.708499	17.440542	0	66.422241	49.019615	0	0	0	5.6825762	0	19.249496	0	13.703812	13.566921	31.070162	14.418659	0.61724591	0.63497496	0.38393316	0.53017259	0.18057035	0.19267774	0.38275409	0.36502501	0.61606687	0.46982741	0.20218372	0.17234728	218.85225	92.22728	136.12828	77.005196	64.023468	27.98558	135.71024	53.018253	218.43419	68.240334	71.686768	25.032671	0.45454547	0.5	0.83333331	1	6.6955562	3.2461085	-109176.91	-38907.234	-874949.31	-176835.44	-212.30856	-69.177269	-9.0281897	-8.9711599	9.0281897	8.9711599	-1.71743	-0.45027	5840.9595	770.69543	2462.0884	133.26738	3645.4792	637.42804	5574.3516	770.69543	2521.3723	234.86349	2872.5801	535.83197	447.00702	0	354.56247	145.24553	354.56247	145.24553	6	3	0	0	3.9394462	2.3706229	3	1	0.44444445	0.69999999	-1.08076	0.96700001	122.67597	32.897186	15.173408	7.7454643	43.268166	0	39.365837	25.385227	6.37115	27.047791	33.57106	0	0	0	35.286369	70.572739	0	0	96.02774	2.7567475	9.6436901	3.7813699	47.724434	23.862217	135.11197	0	21.135065	25.385227	25.777098	3.185575	5.513495	2.7567475	35.286369	103.46992	54.539246	7.7454643	66.652031	0	2.97527	2.3353014	2.6710107	1.3196912	1.0529832	0	155.05	63.32	0.40063059	0.72192812	5.8579812	4.321928	3.218976	2.3442218	9.2616816	6.3056221	354.56247	145.24553	459.33908	177.67151	329	131.125	368.4462	155.002	38.498993	0	5.6825762	17.742489	175.98361	72.142067	48.280186	14.708499	98.449257	44.876331	4.3805156	2.3384914	0.050472707	0.150443	2.7469614	3.1309018	2.2817206	2.8100748	1.8853104	1.6948563	1.0711942	0.69907188	0.61839294	0.2994253	0.36325467	0.047826093	0.21836501	0.005983073	0.10543169	0	632.5	383.625	375	223	288	158.25	235.375	128.125	192.875	103.25	149.5	85.625	86.75	60.75	62	36.5	6.745369	0.5	0.5	6.5192022	6.9462218	6.5	0.5	1	0.5	1.118034	0.70710677	0.5	-2.8824227	-2.0921612	-2.740257	-2.0799642	-2.7167339	-2.0517123	-9.5728979	-5.3155527	-9.1600933	-5.2474322	-8.9277639	-5.1388597	1.3459841	1.1727194	388.875	165.875	523.625	216.5	473.5	146.125	245.75	46.875	127.25	17	70.5	2.25	36.875	0.625	15.875	0	0.4704861	0.16192733	0.30270845	0.027317073	1.9676664	0.69692993	1.9390491	0.73060381	2.2312331	0.748124	2.6361217	0.79286695	3.0093465	0.80904996	2.9558017	0.83284754	2.0472412	0.77597016	1.9899577	0.7875818	0.60320288	0.17122865	1.4508127	0.14983687	1.81155	0.59652144	2.1157382	1.2198519	2.2063708	1.5963459	2.1661503	3.8181264	1.9928209	5.6351671	1.4679941	0	1.401382	1.2235585	541.60822	273.07642	759	334.125	1429	771.875	983.75	490.125	622.125	226.875	278.25	73.25	135.5	25.625	71.25	3.5	36.875	0.625	15.875	0	1040.125	606	460.125	273.625	148.625	80.75	32.5	26.375	8.25	8.625	0.75	1.25	0	0	376.36899	137.138	1698	120	49	11	144	46
Riboflavin	2-methoxybenzoic acid	No	OP	O=C1N=C2N(CC(O)C(O)C(O)CO)c3c(N=C2C(=O)N1)cc(C)c(C)c3	O=C(O)c1c(OC)cccc1	8.1208982	3.1574333	-119971.64	-48324.402	-893030.75	-221177.33	-188.34644	-102.34621	-9.1690502	-9.3670101	9.1690502	9.3670101	-1.64407	-0.38256001	52.467861	21.820345	592.59241	327.28217	592.59241	327.28217	0	1	0	1	3	0	5	0	8	3	6	6	47	19	5	2	13	5	27	11	13	7	81.63047	27.955736	1.7368186	1.4713545	17	8	0	0	0	20	8	0	4	0	6	3	0	0	0	1.8318633	2.4881821	-2.6422694	-2.2511232	-0.62805891	-0.62891197	0.63818932	0.63345999	2.6822796	2.2366581	-2.8361907	-2.2597575	-0.65420026	-0.55017483	0.53626537	0.73633301	2.5363755	2.3484578	-2.419152	-1.9703829	-0.43298697	-0.44316489	0.80107641	0.81056511	2.9013417	2.5265718	29.060141	11.619656	5	2	0.1724138	0.18181819	6	6	49	19	4	1	29	11	7	2	5	2	0.1724138	0.18181819	39	12	0	0	19.877951	8.2675848	14.747956	6.0731111	10.300965	4.809401	11.17928	5.5604777	12.722453	5.2532187	8.2948055	3.1174536	4.6378636	2.0773504	5.6041903	2.9831634	3	0	3	0	1.1439787	1.063979	0.81937075	0.76807731	11	5	59.136795	23.69462	12.797642	5.4289856	-9.3618603	-6.9940023	6.9291735	7.835784	0.000527827	3.23E-14	6.10E-05	0	4.32E+11	3.05E+09	-4.7135372	-4.1448755	4.32E+11	3.05E+09	-46.284283	-12.710287	8.4922256	3.426358	38.788399	20.13913	30.917227	7.0034924	16.291033	14.829786	-0.82960212	-0.78573012	-0.45778766	-0.45487303	0.11300486	0.062414531	2.7400076	2.0656576	-1.1704826	-0.88776058	-0.46408653	-0.34250471	0.026157906	0.15613264	2.7364149	2.1825528	-0.52599502	-0.48360059	-0.23169312	-0.21768676	0.22149152	0.17267431	3.0150979	2.3459651	0.12525357	0.019303005	12.165148	3.1315875	14.916709	5.8998499	5.8196797	3.0536287	0.84842765	1.0414505	1.1419178	1.3450027	-3.0876336	-1.6396352	0	0	7.9139967	4.4173875	9.6670046	4.089179	-0.64043641	-0.99641997	6.7490888	4.5554442	10.719789	14	2.0665627	1.0240217	0.64032197	3.3578286	21.702734	9.090909	8.7885342	4.1326532	4.4518433	2.2145329	16.455555	6.5231295	6.5876555	2.8546913	3.3085999	1.4780163	4.0149455	1.6928656	10	3	5	1	0	0	-1.212	1.5369999	-3.0825901	-1.40466	7.7066617	2.7926965	-120349.63	-48481.934	-881165.44	-220130.25	-195.36797	-101.58044	-9.2977896	-9.2286301	9.2977896	9.2286301	-1.75152	-0.48047	9.2935705	4.0857267	0	0.44168156	0.44416329	0.65397364	0.56017053	16	6	3	1	5	2	1	0	3.2978964	1.1313336	-3.2978964	-1.1313336	0.10628451	0.25964084	0.1189777	0.30683586	25.592316	24.997658	79.93119	40.524761	14.714787	0	26.509127	0	41.296692	10.324173	12.949531	14.708499	17.440542	0	66.422241	24.509808	0	24.509808	0	5.6825762	0	19.249496	0	13.703812	13.566921	31.070162	10.271297	0.61724591	0.7009362	0.38393316	0.44585112	0.18057035	0.14587718	0.38275409	0.2990638	0.61606687	0.55414891	0.20218372	0.1531866	218.85225	114.54204	136.12828	72.857834	64.023468	23.838217	135.71024	48.870888	218.43419	90.555092	71.686768	25.032671	0.45454547	0.40000001	0.83333331	0.66666669	6.6955562	2.856827	-109176.91	-45012.008	-874949.31	-216300.42	-212.30856	-100.15726	-9.0281897	-9.4291296	9.0281897	9.4291296	-1.71743	-0.45504001	5840.9595	791.20441	2462.0884	350.66409	3645.4792	442.25107	5574.3516	789.49365	2521.3723	415.52991	2872.5801	373.84937	447.00702	1.8251319	354.56247	163.41292	354.56247	163.41292	6	3	0	0	3.9394462	2.2803936	3	1	0.44444445	0.72727275	-1.08076	1.3934	122.67597	10.999887	15.173408	7.7454643	43.268166	0	39.365837	25.385227	6.37115	27.047791	33.57106	35.383869	0	0	35.286369	70.572739	0	0	96.02774	5.2434282	9.6436901	3.9953301	47.724434	23.862217	135.11197	10.999887	21.135065	25.385227	25.777098	8.4290028	5.513495	0	35.286369	70.572739	54.539246	7.7454643	66.652031	35.383869	2.97527	2.0663366	2.6710107	1.7645204	1.0529832	0.28708699	155.05	46.529999	0.40063059	0.68403846	5.8579812	4.4594316	3.218976	2.2482128	9.2616816	6.6247077	354.56247	163.41292	459.33908	198.09073	329	143	368.4462	167.94308	38.498993	2.503756	5.6825762	0	175.98361	109.55946	48.280186	14.708499	98.449257	29.637598	4.3805156	5.1111073	0.050472707	0.23003766	2.7469614	2.86061	2.2817206	2.0033534	1.8853104	1.1049311	1.0711942	0.47816193	0.61839294	0.23604259	0.36325467	0.089371555	0.21836501	0.009937301	0.10543169	0	632.5	464.25	375	261.25	288	199.75	235.375	179.25	192.875	160.375	149.5	122	86.75	64.25	62	31.75	6.745369	0.5	0.5	2	6.9462218	1.5	0.5	0.5	0.5	0.70710677	0.70710677	1.118034	-2.8824227	-2.1626208	-2.740257	-2.1466377	-2.7167339	-2.1210837	-9.5728979	-5.4193163	-9.1600933	-5.3647571	-8.9277639	-5.3303561	1.3459841	1.1698717	388.875	170.875	523.625	198.875	473.5	141.75	245.75	54.875	127.25	21.375	70.5	7.75	36.875	0.75	15.875	0	0.4704861	0.11138923	0.30270845	0.043235704	1.9676664	1.1539232	1.9390491	1.1115481	2.2312331	1.2038478	2.6361217	1.4218197	3.0093465	1.6339142	2.9558017	1.7205881	2.0472412	1.1415124	1.9899577	0.51193792	0.60320288	0.57301962	1.4508127	1.9471911	1.81155	3.0087571	2.1157382	3.6416967	2.2063708	3.9495811	2.1661503	4.3131318	1.9928209	5.1684556	1.4679941	0	1.401382	1.2708062	541.60822	292.4325	759	371.625	1429	679.375	983.75	343.25	622.125	160.625	278.25	58.375	135.5	22.25	71.25	7.75	36.875	0.75	15.875	0	1040.125	508.5	460.125	144.375	148.625	18.875	32.5	3.5	8.25	0.875	0.75	0	0	0	376.36899	152.149	1698	150	49	14	144	50
Riboflavin	3-methoxybenzoic acid	No	OP	O=C1N=C2N(CC(O)C(O)C(O)CO)c3c(N=C2C(=O)N1)cc(C)c(C)c3	O=C(O)c1cc(OC)ccc1	8.1208982	2.1607454	-119971.64	-48327.379	-893030.75	-217159.03	-188.34644	-105.00012	-9.1690502	-9.3951397	9.1690502	9.3951397	-1.64407	-0.50316	52.467861	21.820345	592.59241	332.83936	592.59241	332.83936	0	1	0	1	3	0	5	0	8	3	6	6	47	19	5	2	13	5	27	11	13	7	81.63047	27.955736	1.7368186	1.4713545	17	8	0	0	0	20	8	0	4	0	6	3	0	0	0	1.8318633	2.3716021	-2.6422694	-2.2502959	-0.62805891	-0.62943429	0.63818932	0.64335066	2.6822796	2.2220354	-2.8361907	-2.2509913	-0.65420026	-0.55103028	0.53626537	0.71053165	2.5363755	2.3467748	-2.419152	-1.9672123	-0.43298697	-0.42657	0.80107641	0.80596524	2.9013417	2.5173752	29.060141	11.619656	5	2	0.1724138	0.18181819	6	6	49	19	4	1	29	11	7	2	5	2	0.1724138	0.18181819	39	12	0	0	19.877951	8.2675848	14.747956	6.0731111	10.300965	4.809401	11.17928	5.5604777	12.722453	5.236382	8.2948055	3.1114707	4.6378636	2.0713673	5.6041903	2.9663265	3	0	3	0	1.1439787	1.0630498	0.81937075	0.76807731	11	6	59.136795	12.824686	12.797642	5.3133817	-9.3618603	-15.592318	6.9291735	-3.8112648	0.000527827	0.000249591	6.10E-05	0	4.32E+11	5.04E+11	-4.7135372	-4.885263	4.32E+11	5.04E+11	-46.284283	-9.6909275	8.4922256	3.3902967	38.788399	16.627472	30.917227	7.932023	16.291033	11.781053	-0.82960212	-0.78871047	-0.45778766	-0.46836436	0.11300486	0.071942084	2.7400076	2.054704	-1.1704826	-0.88700759	-0.46408653	-0.39612186	0.026157906	0.15877338	2.7364149	2.1763473	-0.52599502	-0.48330703	-0.23169312	-0.21785948	0.22149152	0.18108861	3.0150979	2.3372076	0.12525357	0.019178271	12.165148	3.2094586	14.916709	5.9829812	5.8196797	3.1417384	0.84842765	1.0063033	1.1419178	1.2851322	-3.0876336	-1.5992471	0	0	7.9139967	4.400394	9.6670046	4.0868974	-0.64043641	-0.99604809	6.7490888	4.5985265	10.719789	14	2.0665627	1.0261482	0.64032197	3.2989113	21.702734	9.090909	8.7885342	4.1326532	4.4518433	2.5	16.455555	6.5231295	6.5876555	2.8546913	3.3085999	1.6685418	4.0149455	1.6928656	10	3	5	1	0	0	-1.212	1.576	-3.0825901	-1.40466	7.7066617	2.1354787	-120349.63	-48484.105	-881165.44	-215672.8	-195.36797	-103.76401	-9.2977896	-9.2091799	9.2977896	9.2091799	-1.75152	-0.56172001	9.2935705	4.0819883	0	0.44168156	0.31464759	0.65397364	0.68898523	16	6	3	1	5	2	1	0	3.2978964	1.0925919	-3.2978964	-1.0925919	0.10628451	0.26662898	0.1189777	0.31840932	25.592316	27.206198	79.93119	38.316223	14.714787	0	26.509127	0	41.296692	10.324173	12.949531	14.708499	17.440542	0	66.422241	36.764713	0	12.254904	0	5.6825762	0	19.249496	0	13.703812	13.566921	31.070162	10.271297	0.61724591	0.7009362	0.38393316	0.44585112	0.18057035	0.14587718	0.38275409	0.2990638	0.61606687	0.55414891	0.20218372	0.1531866	218.85225	114.54204	136.12828	72.857834	64.023468	23.838217	135.71024	48.870888	218.43419	90.555092	71.686768	25.032671	0.45454547	0.5	0.83333331	1	6.6955562	2.1592958	-109176.91	-45015.559	-874949.31	-212287.98	-212.30856	-103.70963	-9.0281897	-9.4424	9.0281897	9.4424	-1.71743	-0.53454	5840.9595	893.9718	2462.0884	280.77606	3645.4792	614.81659	5574.3516	892.35095	2521.3723	292.03146	2872.5801	600.23785	447.00702	1.7024596	354.56247	163.41292	354.56247	163.41292	6	3	0	0	3.9394462	2.4239707	3	1	0.44444445	0.090909094	-1.08076	1.3934	122.67597	10.999887	15.173408	7.7454643	43.268166	0	39.365837	25.385227	6.37115	27.047791	33.57106	35.383869	0	0	35.286369	70.572739	0	0	96.02774	5.2434282	9.6436901	3.9953301	47.724434	23.862217	135.11197	10.999887	21.135065	25.385227	25.777098	8.4290028	5.513495	0	35.286369	70.572739	54.539246	7.7454643	66.652031	35.383869	2.97527	2.067975	2.6710107	1.7646123	1.0529832	0.28638485	155.05	46.529999	0.40063059	0.68403846	5.8579812	4.4594316	3.218976	2.4086046	9.2616816	6.6027679	354.56247	163.41292	459.33908	198.09073	329	143.125	368.4462	169.26813	38.498993	2.503756	5.6825762	0	175.98361	109.55946	48.280186	14.708499	98.449257	29.637598	4.3805156	4.6526527	0.050472707	0.24250837	2.7469614	2.9091244	2.2817206	2.2161102	1.8853104	1.3343885	1.0711942	0.53487939	0.61839294	0.20117687	0.36325467	0.053149614	0.21836501	0.002084447	0.10543169	0	632.5	423.875	375	243.25	288	182.875	235.375	156.125	192.875	125.75	149.5	93	86.75	51.5	62	28.5	6.745369	6.5192022	0.5	0.5	6.9462218	6.5	0.5	0.5	0.5	0.70710677	0.70710677	0.86602539	-2.8824227	-2.1148362	-2.740257	-2.1107414	-2.7167339	-2.1074567	-9.5728979	-5.2262897	-9.1600933	-5.2119718	-8.9277639	-4.9579058	1.3459841	1.1783911	388.875	196.75	523.625	261.125	473.5	170.75	245.75	56.25	127.25	17.25	70.5	4.5	36.875	0.25	15.875	0	0.4704861	0.099111415	0.30270845	0.028823059	1.9676664	0.71256977	1.9390491	0.6711812	2.2312331	0.85984683	2.6361217	0.99331605	3.0093465	1.0828745	2.9558017	0.97747338	2.0472412	0.56085849	1.9899577	0.28942308	0.60320288	0.50524002	1.4508127	1.1552228	1.81155	1.7107339	2.1157382	2.5303166	2.2063708	3.8264737	2.1661503	5.054924	1.9928209	5.6704912	1.4679941	0	1.401382	1.2664098	541.60822	296.80362	759	375.875	1429	713	983.75	403.375	622.125	187.375	278.25	59.875	135.5	18.125	71.25	4.5	36.875	0.25	15.875	0	1040.125	516.25	460.125	142.25	148.625	16.625	32.5	3.625	8.25	0.875	0.75	0	0	0	376.36899	152.149	1698	156	49	13	144	50
Riboflavin	4-methoxybenzoic acid	No	OP	O=C1N=C2N(CC(O)C(O)C(O)CO)c3c(N=C2C(=O)N1)cc(C)c(C)c3	O=C(O)c1ccc(OC)cc1	8.1208982	3.5508871	-119971.64	-48328.68	-893030.75	-215069.89	-188.34644	-106.62489	-9.1690502	-9.4773397	9.1690502	9.4773397	-1.64407	-0.40463999	52.467861	21.820345	592.59241	333.41901	592.59241	333.41901	0	1	0	1	3	0	5	0	8	3	6	6	47	19	5	2	13	5	27	11	13	7	81.63047	27.955736	1.7368186	1.4713545	17	8	0	0	0	20	8	0	4	0	6	3	0	0	0	1.8318633	2.2813592	-2.6422694	-2.2500479	-0.62805891	-0.63945007	0.63818932	0.65272903	2.6822796	2.2176831	-2.8361907	-2.2489605	-0.65420026	-0.53807992	0.53626537	0.69683492	2.5363755	2.3462913	-2.419152	-1.9663763	-0.43298697	-0.41864678	0.80107641	0.80024457	2.9013417	2.5146284	29.060141	11.619656	5	2	0.1724138	0.18181819	6	6	49	19	4	1	29	11	7	2	5	2	0.1724138	0.18181819	39	12	0	0	19.877951	8.2675848	14.747956	6.0731111	10.300965	4.809401	11.17928	5.5604777	12.722453	5.236382	8.2948055	3.1114707	4.6378636	2.0713673	5.6041903	2.9663265	3	0	3	0	1.1439787	1.0584278	0.81937075	0.76807731	11	7	59.136795	16.575975	12.797642	5.4562054	-9.3618603	-11.712344	6.9291735	0.070090547	0.000527827	0.000192666	6.10E-05	0	4.32E+11	1.32E+09	-4.7135372	-6.1862235	4.32E+11	1.32E+09	-46.284283	-9.4307775	8.4922256	3.3286722	38.788399	16.637571	30.917227	7.7208147	16.291033	11.782434	-0.82960212	-0.78913039	-0.45778766	-0.45096987	0.11300486	0.083411135	2.7400076	2.0495265	-1.1704826	-0.88680965	-0.46408653	-0.34336516	0.026157906	0.16445385	2.7364149	2.1731272	-0.52599502	-0.48339725	-0.23169312	-0.21605732	0.22149152	0.19305076	3.0150979	2.3327622	0.12525357	0.012564219	12.165148	3.2090039	14.916709	6.0659175	5.8196797	3.267777	0.84842765	0.97750384	1.1419178	1.2700218	-3.0876336	-1.586045	0	0	7.9139967	4.4141722	9.6670046	4.0887475	-0.64043641	-0.99350101	6.7490888	4.8156781	10.719789	14	2.0665627	1.0399863	0.64032197	3.0023496	21.702734	9.090909	8.7885342	4.1326532	4.4518433	2.5	16.455555	6.5231295	6.5876555	2.8546913	3.3085999	1.6685418	4.0149455	1.6928656	10	3	5	1	0	0	-1.212	1.539	-3.0825901	-1.40466	7.7066617	3.3272574	-120349.63	-48485.883	-881165.44	-213863.75	-195.36797	-105.30401	-9.2977896	-9.2849903	9.2977896	9.2849903	-1.75152	-0.49022999	9.2935705	4.0819883	0	0.44168156	0.14800239	0.65397364	0.85513669	16	6	3	1	5	2	1	0	3.2978964	1.0896252	-3.2978964	-1.0896252	0.10628451	0.26728249	0.1189777	0.31929502	25.592316	27.206198	79.93119	38.316223	14.714787	0	26.509127	0	41.296692	10.324173	12.949531	14.708499	17.440542	0	66.422241	49.019615	0	0	0	5.6825762	0	19.249496	0	13.703812	13.566921	31.070162	10.271297	0.61724591	0.7009362	0.38393316	0.44585112	0.18057035	0.14587718	0.38275409	0.2990638	0.61606687	0.55414891	0.20218372	0.1531866	218.85225	114.54204	136.12828	72.857834	64.023468	23.838217	135.71024	48.870888	218.43419	90.555092	71.686768	25.032671	0.45454547	0.42857143	0.83333331	0.75	6.6955562	3.3044326	-109176.91	-45016.66	-874949.31	-210358.31	-212.30856	-104.63957	-9.0281897	-9.5180998	9.0281897	9.5180998	-1.71743	-0.45664001	5840.9595	1021.3279	2462.0884	150.92209	3645.4792	872.00629	5574.3516	1019.7274	2521.3723	251.43427	2872.5801	768.27417	447.00702	1.6194813	354.56247	163.41292	354.56247	163.41292	6	4	0	0	3.9394462	2.5908844	3	1	0.44444445	0.72727275	-1.08076	1.3934	122.67597	10.999887	15.173408	7.7454643	43.268166	0	39.365837	25.385227	6.37115	27.047791	33.57106	35.383869	0	0	35.286369	70.572739	0	0	96.02774	5.2434282	9.6436901	3.9953301	47.724434	23.862217	135.11197	10.999887	21.135065	25.385227	25.777098	8.4290028	5.513495	0	35.286369	70.572739	54.539246	7.7454643	66.652031	35.383869	2.97527	2.554352	2.6710107	1.3203362	1.0529832	0.28631788	155.05	46.529999	0.40063059	0.68403846	5.8579812	4.4594316	3.218976	2.5410447	9.2616816	6.5738969	354.56247	163.41292	459.33908	198.09073	329	143.75	368.4462	168.82259	38.498993	2.503756	5.6825762	0	175.98361	109.55946	48.280186	14.708499	98.449257	29.637598	4.3805156	5.2732921	0.050472707	0.23011217	2.7469614	2.9489603	2.2817206	2.304764	1.8853104	1.3859372	1.0711942	0.54140872	0.61839294	0.19918504	0.36325467	0.055058561	0.21836501	0.002110697	0.10543169	0	632.5	426.75	375	246.25	288	185.25	235.375	157.5	192.875	131	149.5	95	86.75	59.75	62	34.375	6.745369	6.5	0.5	0.5	6.9462218	6.5192022	0.5	0.5	0.5	1.118034	0.70710677	1.2247449	-2.8824227	-2.1016572	-2.740257	-2.0780852	-2.7167339	-2.0722976	-9.5728979	-5.3577099	-9.1600933	-5.27703	-8.9277639	-4.9581866	1.3459841	1.1770983	388.875	212.125	523.625	273.875	473.5	179.5	245.75	55.375	127.25	16.875	70.5	4.875	36.875	0.25	15.875	0	0.4704861	0.096491225	0.30270845	0.031746034	1.9676664	0.92673951	1.9390491	0.93176979	2.2312331	1.1992441	2.6361217	1.4596764	3.0093465	1.7185616	2.9558017	1.2064549	2.0472412	0.53066885	1.9899577	0.41722259	0.60320288	0.61663437	1.4508127	1.4657971	1.81155	2.1147196	2.1157382	3.1490932	2.2063708	4.119379	2.1661503	5.5440536	1.9928209	5.786396	1.4679941	0	1.401382	1.265407	541.60822	295.35953	759	373.75	1429	733	983.75	425.375	622.125	194.5	278.25	59.5	135.5	17.875	71.25	5	36.875	0.25	15.875	0	1040.125	520.875	460.125	151.5	148.625	15	32.5	4.125	8.25	1	0.75	0.125	0	0	376.36899	152.149	1698	162	49	13	144	50
Riboflavin	2-methylbenzoic acid	No	OP	O=C1N=C2N(CC(O)C(O)C(O)CO)c3c(N=C2C(=O)N1)cc(C)c(C)c3	O=C(O)c1c(C)cccc1	8.1208982	2.0754995	-119971.64	-40947.34	-893030.75	-183842.44	-188.34644	-74.286819	-9.1690502	-9.7182503	9.1690502	9.7182503	-1.64407	-0.42807001	52.467861	21.018345	592.59241	310.29349	592.59241	310.29349	0	1	0	1	3	0	5	0	8	2	6	6	47	18	5	2	13	4	27	10	13	7	81.63047	25.058651	1.7368186	1.3921472	17	8	0	0	0	20	8	0	4	0	6	2	0	0	0	1.8318633	2.4522195	-2.6422694	-2.2797725	-0.62805891	-0.56033242	0.63818932	0.61995232	2.6822796	2.2670164	-2.8361907	-2.1894598	-0.65420026	-0.46596941	0.53626537	0.70075631	2.5363755	2.3782842	-2.419152	-1.9935818	-0.43298697	-0.41206786	0.80107641	0.75466013	2.9013417	2.5643148	29.060141	9.7036562	5	1	0.1724138	0.1	6	6	49	18	4	1	29	10	7	2	5	1	0.1724138	0.1	39	11	0	0	19.877951	7.5604777	14.747956	5.6648631	10.300965	4.809401	11.17928	5.5604777	12.722453	4.7152143	8.2948055	3.0050812	4.6378636	2.5773504	5.6041903	3.5605135	3	0	3	0	1.1439787	1.0085185	0.81937075	0.72640705	11	5	59.136795	19.987438	12.797642	4.0141187	-9.3618603	-7.3988876	6.9291735	6.5214858	0.000527827	2.79E-05	6.10E-05	0	4.32E+11	3.45E+11	-4.7135372	-2.6635847	4.32E+11	3.45E+11	-46.284283	-8.4712286	8.4922256	3.1056345	38.788399	16.3368	30.917227	6.3461704	16.291033	13.920373	-0.82960212	-0.75107515	-0.45778766	-0.3916522	0.11300486	0.089873739	2.7400076	2.0788174	-1.1704826	-0.85420024	-0.46408653	-0.27715388	0.026157906	0.16344237	2.7364149	2.1849043	-0.52599502	-0.47890645	-0.23169312	-0.20201433	0.22149152	0.19390401	3.0150979	2.3655367	0.12525357	0.024352735	12.165148	2.2959795	14.916709	4.9241247	5.8196797	2.0987177	0.84842765	1.5691592	1.1419178	1.8346711	-3.0876336	-1.8587286	0	0	7.9139967	4.2130008	9.6670046	3.881639	-0.64043641	-0.99526489	6.7490888	4.6773944	10.719789	14	2.0665627	1.0305265	0.64032197	3.191117	21.702734	8.1000004	8.7885342	3.4082839	4.4518433	1.9911112	16.455555	5.5951948	6.5876555	2.2441437	3.3085999	1.2599444	4.0149455	1.2556422	10	2	5	1	0	0	-1.212	1.8789999	-3.0825901	-1.8282	7.7066617	2.0656672	-120349.63	-41061.328	-881165.44	-182549.69	-195.36797	-70.775902	-9.2977896	-9.61905	9.2977896	9.61905	-1.75152	-0.42188999	9.2935705	3.9064074	0	0.44168156	0.34902626	0.65397364	0.65637058	16	6	3	1	5	1	1	0	3.2978964	0.8926658	-3.2978964	-0.8926658	0.10628451	0.32653949	0.1189777	0.36685961	25.592316	15.004698	79.93119	17.061544	14.714787	0	26.509127	0	41.296692	10.324173	12.949531	14.708499	17.440542	0	66.422241	33.211121	0	36.764713	0	5.6825762	0	19.249496	0	13.703812	13.566921	31.070162	7.7675405	0.61724591	0.68757242	0.38393316	0.6152603	0.18057035	0.14375429	0.38275409	0.31242761	0.61606687	0.3847397	0.20218372	0.16867331	218.85225	102.04208	136.12828	91.310295	64.023468	21.334461	135.71024	46.367134	218.43419	57.098915	71.686768	25.032671	0.45454547	0.40000001	0.83333331	0.66666669	6.6955562	1.8891366	-109176.91	-38253.258	-874949.31	-179469.69	-212.30856	-73.368767	-9.0281897	-9.7938099	9.0281897	9.7938099	-1.71743	-0.37024	5840.9595	639.83118	2462.0884	222.7169	3645.4792	418.83618	5574.3516	638.10931	2521.3723	279.03186	2872.5801	359.04367	447.00702	1.7556747	354.56247	148.40921	354.56247	148.40921	6	3	0	0	3.9394462	2.1678233	3	1	0.44444445	0	-1.08076	1.69322	122.67597	0	15.173408	7.7454643	43.268166	0	39.365837	25.385227	6.37115	30.233366	33.57106	0	0	0	35.286369	70.572739	0	0	96.02774	33.326015	9.6436901	3.8138299	47.724434	23.862217	135.11197	0	21.135065	25.385227	25.777098	6.37115	5.513495	0	35.286369	70.572739	54.539246	7.7454643	66.652031	33.326015	2.97527	1.8932508	2.6710107	1.6978197	1.0529832	0.29544866	155.05	37.299999	0.40063059	0.72192812	5.8579812	4.321928	3.218976	2.1508632	9.2616816	6.3392239	354.56247	148.40921	459.33908	187.42935	329	135	368.4462	157.06467	38.498993	0	5.6825762	0	175.98361	97.059509	48.280186	14.708499	98.449257	27.133842	4.3805156	5.5805168	0.050472707	0.35614181	2.7469614	2.9065828	2.2817206	2.1691134	1.8853104	1.0694467	1.0711942	0.3900691	0.61839294	0.15779102	0.36325467	0.047549129	0.21836501	0.004625205	0.10543169	0	632.5	435.875	375	246	288	183.125	235.375	158.75	192.875	128.25	149.5	100.75	86.75	51.875	62	24.625	6.745369	6.5954528	0.5	1.118034	6.9462218	6.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	-2.8824227	-2.0997777	-2.740257	-2.0973504	-2.7167339	-2.0967	-9.5728979	-5.3786516	-9.1600933	-5.3726673	-8.9277639	-5.1760702	1.3459841	1.1370149	388.875	156.375	523.625	206.625	473.5	118.625	245.75	37.875	127.25	13.375	70.5	4.125	36.875	0.5	15.875	0	0.4704861	0.079180889	0.30270845	0.026771653	1.9676664	1.176206	1.9390491	1.0688057	2.2312331	1.1692849	2.6361217	1.4372983	3.0093465	1.7653873	2.9558017	1.8103273	2.0472412	0.85320377	1.9899577	0.083212785	0.60320288	0.55269569	1.4508127	1.9401083	1.81155	3.12429	2.1157382	4.0044117	2.2063708	4.4140959	2.1661503	5.0327959	1.9928209	4.9722948	1.4679941	0	1.401382	1.2842474	541.60822	274.18784	759	352.125	1429	636.875	983.75	327.375	622.125	135.25	278.25	41.625	135.5	14.5	71.25	4.25	36.875	0.5	15.875	0	1040.125	480.5	460.125	120.75	148.625	16.625	32.5	3.75	8.25	1.125	0.75	0.125	0	0	376.36899	136.14999	1698	114	49	12	144	46
Riboflavin	3-methylbenzoic acid	No	OP	O=C1N=C2N(CC(O)C(O)C(O)CO)c3c(N=C2C(=O)N1)cc(C)c(C)c3	O=C(O)c1cc(C)ccc1	8.1208982	2.3457303	-119971.64	-40948.426	-893030.75	-180549.94	-188.34644	-75.372688	-9.1690502	-9.7344103	9.1690502	9.7344103	-1.64407	-0.41685	52.467861	21.018345	592.59241	317.61407	592.59241	317.61407	0	1	0	1	3	0	5	0	8	2	6	6	47	18	5	2	13	4	27	10	13	7	81.63047	25.058651	1.7368186	1.3921472	17	8	0	0	0	20	8	0	4	0	6	2	0	0	0	1.8318633	2.3725212	-2.6422694	-2.2788603	-0.62805891	-0.58781713	0.63818932	0.63755804	2.6822796	2.2490211	-2.8361907	-2.1679499	-0.65420026	-0.49177468	0.53626537	0.69904935	2.5363755	2.3768134	-2.419152	-1.9890242	-0.43298697	-0.41819134	0.80107641	0.77312249	2.9013417	2.5513504	29.060141	9.7036562	5	1	0.1724138	0.1	6	6	49	18	4	1	29	10	7	2	5	1	0.1724138	0.1	39	11	0	0	19.877951	7.5604777	14.747956	5.6648631	10.300965	4.809401	11.17928	5.5604777	12.722453	4.6983771	8.2948055	2.9990981	4.6378636	2.5713673	5.6041903	3.5436769	3	0	3	0	1.1439787	0.9928897	0.81937075	0.72640705	11	5	59.136795	7.792253	12.797642	3.9879444	-9.3618603	-11.523096	6.9291735	-5.6796594	0.000527827	-1.23E-14	6.10E-05	0	4.32E+11	8.05E+10	-4.7135372	-2.7728186	4.32E+11	8.05E+10	-46.284283	-9.4918451	8.4922256	3.0237281	38.788399	11.097814	30.917227	6.4602399	16.291033	5.8434367	-0.82960212	-0.75899488	-0.45778766	-0.41007844	0.11300486	0.10367339	2.7400076	2.0669293	-1.1704826	-0.85414499	-0.46408653	-0.29831246	0.026157906	0.1732959	2.7364149	2.1786354	-0.52599502	-0.47910434	-0.23169312	-0.21368495	0.22149152	0.20724915	3.0150979	2.3551476	0.12525357	0.017204659	12.165148	2.2947936	14.916709	4.9187646	5.8196797	2.0916965	0.84842765	1.5755579	1.1419178	1.8365581	-3.0876336	-1.85755	0	0	7.9139967	4.2130013	9.6670046	3.881639	-0.64043641	-0.99534577	6.7490888	4.6698728	10.719789	14	2.0665627	1.03008	0.64032197	3.2013936	21.702734	8.1000004	8.7885342	3.4082839	4.4518433	2.2857144	16.455555	5.5951948	6.5876555	2.2441437	3.3085999	1.4463648	4.0149455	1.2556422	10	2	5	1	0	0	-1.212	1.918	-3.0825901	-1.8282	7.7066617	2.2537937	-120349.63	-41063.898	-881165.44	-179690.89	-195.36797	-73.346039	-9.2977896	-9.6451597	9.2977896	9.6451597	-1.75152	-0.52237999	9.2935705	3.902669	0	0.44168156	0.26179397	0.65397364	0.74254757	16	6	3	1	5	1	1	0	3.2978964	0.89071107	-3.2978964	-0.89071107	0.10628451	0.32697934	0.1189777	0.36767191	25.592316	15.004698	79.93119	17.061544	14.714787	0	26.509127	0	41.296692	10.324173	12.949531	14.708499	17.440542	0	66.422241	45.466026	0	24.509808	0	5.6825762	0	19.249496	0	13.703812	13.566921	31.070162	7.7675405	0.61724591	0.68757242	0.38393316	0.6152603	0.18057035	0.14375429	0.38275409	0.31242761	0.61606687	0.3847397	0.20218372	0.16867331	218.85225	102.04208	136.12828	91.310295	64.023468	21.334461	135.71024	46.367134	218.43419	57.098915	71.686768	25.032671	0.45454547	0.40000001	0.83333331	0.66666669	6.6955562	2.2536807	-109176.91	-38255.441	-874949.31	-176494	-212.30856	-75.553513	-9.0281897	-9.8126602	9.0281897	9.8126602	-1.71743	-0.49136001	5840.9595	729.58112	2462.0884	190.58623	3645.4792	540.57526	5574.3516	728.00079	2521.3723	212.19759	2872.5801	515.80316	447.00702	1.5804119	354.56247	148.40921	354.56247	148.40921	6	3	0	0	3.9394462	2.3148773	3	1	0.44444445	0	-1.08076	1.69322	122.67597	0	15.173408	7.7454643	43.268166	0	39.365837	25.385227	6.37115	30.233366	33.57106	0	0	0	35.286369	70.572739	0	0	96.02774	33.326015	9.6436901	3.8138299	47.724434	23.862217	135.11197	0	21.135065	25.385227	25.777098	6.37115	5.513495	0	35.286369	70.572739	54.539246	7.7454643	66.652031	33.326015	2.97527	2.249748	2.6710107	1.4591824	1.0529832	0.29509166	155.05	37.299999	0.40063059	0.72192812	5.8579812	4.321928	3.218976	2.2245147	9.2616816	6.3255587	354.56247	148.40921	459.33908	187.42935	329	137.125	368.4462	160.46295	38.498993	0	5.6825762	0	175.98361	97.059509	48.280186	14.708499	98.449257	27.133842	4.3805156	5.4185605	0.050472707	0.24381192	2.7469614	2.8977411	2.2817206	2.0171468	1.8853104	1.1084774	1.0711942	0.46454155	0.61839294	0.19880664	0.36325467	0.048538003	0.21836501	0.005392788	0.10543169	0	632.5	426.125	375	243.125	288	188.125	235.375	166.625	192.875	148	149.5	105.625	86.75	55.625	62	28.5	6.745369	0.5	0.5	6.5	6.9462218	6.5192022	0.5	1.118034	0.5	0.5	0.70710677	0.70710677	-2.8824227	-2.0585947	-2.740257	-2.0443769	-2.7167339	-2.033746	-9.5728979	-5.2037349	-9.1600933	-5.1845617	-8.9277639	-5.1748896	1.3459841	1.1645131	388.875	179	523.625	214.125	473.5	140.375	245.75	46.75	127.25	17.25	70.5	3.875	36.875	0.625	15.875	0	0.4704861	0.095016614	0.30270845	0.023255814	1.9676664	1.2504904	1.9390491	1.1990354	2.2312331	1.3696629	2.6361217	1.6648248	3.0093465	1.8764578	2.9558017	1.6103327	2.0472412	0.91204768	1.9899577	0.55457705	0.60320288	0.66302377	1.4508127	2.1146455	1.81155	3.0531223	2.1157382	3.6885462	2.2063708	4.0723929	2.1661503	5.2195187	1.9928209	5.391602	1.4679941	0	1.401382	1.2614437	541.60822	284.19815	759	358.5	1429	662.5	983.75	344	622.125	155.25	278.25	50.625	135.5	17.875	71.25	3.875	36.875	0.625	15.875	0	1040.125	483.5	460.125	129.875	148.625	14.875	32.5	3.875	8.25	0.625	0.75	0	0	0	376.36899	136.14999	1698	117	49	11	144	46
Riboflavin	4-methylbenzoic acid	No	OP	O=C1N=C2N(CC(O)C(O)C(O)CO)c3c(N=C2C(=O)N1)cc(C)c(C)c3	O=C(O)c1ccc(C)cc1	8.1208982	2.7964301	-119971.64	-40948.895	-893030.75	-179797.78	-188.34644	-75.838829	-9.1690502	-9.8258801	9.1690502	9.8258801	-1.64407	-0.46404999	52.467861	21.018345	592.59241	320.60037	592.59241	320.60037	0	1	0	1	3	0	5	0	8	2	6	6	47	18	5	2	13	4	27	10	13	7	81.63047	25.058651	1.7368186	1.3921472	17	8	0	0	0	20	8	0	4	0	6	2	0	0	0	1.8318633	2.3101141	-2.6422694	-2.27864	-0.62805891	-0.60994148	0.63818932	0.6534192	2.6822796	2.2438807	-2.8361907	-2.1616442	-0.65420026	-0.51458442	0.53626537	0.71033216	2.5363755	2.3764119	-2.419152	-1.9878585	-0.43298697	-0.42967278	0.80107641	0.79046726	2.9013417	2.5476093	29.060141	9.7036562	5	1	0.1724138	0.1	6	6	49	18	4	1	29	10	7	2	5	1	0.1724138	0.1	39	11	0	0	19.877951	7.5604777	14.747956	5.6648631	10.300965	4.809401	11.17928	5.5604777	12.722453	4.6983771	8.2948055	2.9990981	4.6378636	2.5713673	5.6041903	3.5436769	3	0	3	0	1.1439787	0.99926603	0.81937075	0.72640705	11	6	59.136795	7.6625547	12.797642	4.0178943	-9.3618603	-11.703471	6.9291735	-5.8218293	0.000527827	4.68E-14	6.10E-05	0	4.32E+11	1.30E+10	-4.7135372	-2.8278949	4.32E+11	1.30E+10	-46.284283	-9.5515213	8.4922256	2.993613	38.788399	11.088458	30.917227	6.4728765	16.291033	5.8816419	-0.82960212	-0.76092237	-0.45778766	-0.42253673	0.11300486	0.10562832	2.7400076	2.061069	-1.1704826	-0.8541218	-0.46408653	-0.30489099	0.026157906	0.17916173	2.7364149	2.1751938	-0.52599502	-0.47876453	-0.23169312	-0.22336918	0.22149152	0.21619597	3.0150979	2.349946	0.12525357	0.014920024	12.165148	2.2947257	14.916709	4.9204535	5.8196797	2.0932884	0.84842765	1.5752028	1.1419178	1.8361248	-3.0876336	-1.8569556	0	0	7.9139967	4.2130013	9.6670046	3.881639	-0.64043641	-0.99534994	6.7490888	4.6694822	10.719789	14	2.0665627	1.030057	0.64032197	3.2019267	21.702734	8.1000004	8.7885342	3.4082839	4.4518433	2.2857144	16.455555	5.5951948	6.5876555	2.2441437	3.3085999	1.4463648	4.0149455	1.2556422	10	2	5	1	0	0	-1.212	1.881	-3.0825901	-1.8282	7.7066617	2.3255525	-120349.63	-41064.078	-881165.44	-178928.86	-195.36797	-73.524628	-9.2977896	-9.7383804	9.2977896	9.7383804	-1.75152	-0.59603	9.2935705	3.902669	0	0.44168156	0.17459813	0.65397364	0.8294971	16	6	3	1	5	1	1	0	3.2978964	0.89049762	-3.2978964	-0.89049762	0.10628451	0.32704854	0.1189777	0.36776012	25.592316	15.004698	79.93119	17.061544	14.714787	0	26.509127	0	41.296692	10.324173	12.949531	14.708499	17.440542	0	66.422241	43.257484	0	26.718348	0	5.6825762	0	19.249496	0	13.703812	13.566921	31.070162	7.7675405	0.61724591	0.68757242	0.38393316	0.6152603	0.18057035	0.14375429	0.38275409	0.31242761	0.61606687	0.3847397	0.20218372	0.16867331	218.85225	102.04208	136.12828	91.310295	64.023468	21.334461	135.71024	46.367134	218.43419	57.098915	71.686768	25.032671	0.45454547	0.5	0.83333331	1	6.6955562	2.6035209	-109176.91	-38255.641	-874949.31	-175803.05	-212.30856	-75.754318	-9.0281897	-9.8654499	9.0281897	9.8654499	-1.71743	-0.52181	5840.9595	773.37054	2462.0884	134.75313	3645.4792	640.19769	5574.3516	771.79022	2521.3723	252.89268	2872.5801	518.8974	447.00702	1.5804119	354.56247	148.40921	354.56247	148.40921	6	3	0	0	3.9394462	2.3833344	3	1	0.44444445	0	-1.08076	1.69322	122.67597	0	15.173408	7.7454643	43.268166	0	39.365837	25.385227	6.37115	30.233366	33.57106	0	0	0	35.286369	70.572739	0	0	96.02774	33.326015	9.6436901	3.8138299	47.724434	23.862217	135.11197	0	21.135065	25.385227	25.777098	6.37115	5.513495	0	35.286369	70.572739	54.539246	7.7454643	66.652031	33.326015	2.97527	2.4158368	2.6710107	1.2841228	1.0529832	0.29508856	155.05	37.299999	0.40063059	0.72192812	5.8579812	4.321928	3.218976	2.3442218	9.2616816	6.3056221	354.56247	148.40921	459.33908	187.42935	329	136.25	368.4462	159.22061	38.498993	0	5.6825762	0	175.98361	97.059509	48.280186	14.708499	98.449257	27.133842	4.3805156	5.8408322	0.050472707	0.2500667	2.7469614	2.9188821	2.2817206	2.0845656	1.8853104	1.1145234	1.0711942	0.45748779	0.61839294	0.19994889	0.36325467	0.043704011	0.21836501	0.007484135	0.10543169	0	632.5	432.375	375	246.25	288	187.75	235.375	165.625	192.875	146.875	149.5	107.5	86.75	59.75	62	30.25	6.745369	0.5	0.5	6.5	6.9462218	6.5192022	0.5	1	0.5	0.5	0.70710677	1.118034	-2.8824227	-2.0467517	-2.740257	-2.0392938	-2.7167339	-2.0254707	-9.5728979	-5.25459	-9.1600933	-5.2545552	-8.9277639	-5.1517811	1.3459841	1.1657606	388.875	186.75	523.625	220.75	473.5	140.5	245.75	46.625	127.25	16.875	70.5	3.25	36.875	0.875	15.875	0	0.4704861	0.095872171	0.30270845	0.020377358	1.9676664	1.2561911	1.9390491	1.2327484	2.2312331	1.5230179	2.6361217	1.818468	3.0093465	2.0462432	2.9558017	1.5046934	2.0472412	0.83231711	1.9899577	0.59155208	0.60320288	0.71614516	1.4508127	2.1535623	1.81155	3.2272201	2.1157382	3.9904416	2.2063708	4.3184867	2.1661503	5.2282104	1.9928209	5.6099572	1.4679941	0	1.401382	1.2577461	541.60822	283.44354	759	356.5	1429	671.125	983.75	351.5	622.125	154.625	278.25	50.375	135.5	18	71.25	3.375	36.875	0.875	15.875	0	1040.125	484.375	460.125	130.75	148.625	14.125	32.5	3.75	8.25	1.125	0.75	0.125	0	0	376.36899	136.14999	1698	120	49	11	144	46
Riboflavin	2-nitrobenzamide	No	OP	O=C1N=C2N(CC(O)C(O)C(O)CO)c3c(N=C2C(=O)N1)cc(C)c(C)c3	O=[N+]([O-])c1c(C(=O)N)cccc1	8.1208982	6.6256027	-119971.64	-54203.668	-893030.75	-251577.67	-188.34644	-6.9549298	-9.1690502	-10.74602	9.1690502	10.74602	-1.64407	-1.1318901	52.467861	20.926758	592.59241	322.53464	592.59241	322.53464	0	1	0	1	3	0	5	0	8	1	6	6	47	18	5	1	13	2	27	12	13	7	81.63047	33.142502	1.7368186	1.8412502	17	7	0	0	0	20	6	0	4	2	6	3	0	0	0	1.8318633	2.5854459	-2.6422694	-2.1676178	-0.62805891	-0.58470666	0.63818932	0.64413494	2.6822796	2.2776952	-2.8361907	-2.4576108	-0.65420026	-0.50321871	0.53626537	0.70968896	2.5363755	2.3234222	-2.419152	-1.8986244	-0.43298697	-0.43669635	0.80107641	0.78885633	2.9013417	2.5275078	29.060141	8.1132421	5	2	0.1724138	0.16666667	6	6	49	18	4	2	29	12	7	2	5	2	0.1724138	0.16666667	39	10	0	0	19.877951	9.1378279	14.747956	6.0587096	10.300965	3.809401	11.17928	4.5604777	12.722453	5.6258979	8.2948055	3.1589048	4.6378636	2.0773504	5.6041903	2.9831634	3	0	3	0	1.1439787	1.1898729	0.81937075	0.86057937	11	5	59.136795	14.293278	12.797642	5.4124789	-9.3618603	-16.835554	6.9291735	-5.8081474	0.000527827	0.000129204	6.10E-05	0	4.32E+11	2.29E+09	-4.7135372	-3.4751968	4.32E+11	2.29E+09	-46.284283	-17.98315	8.4922256	3.9738874	38.788399	12.146917	30.917227	10.71493	16.291033	11.027407	-0.82960212	-0.8160646	-0.45778766	-0.44559866	0.11300486	0.090237387	2.7400076	2.1032467	-1.1704826	-1.3703469	-0.46408653	-0.27061343	0.026157906	0.16303998	2.7364149	2.1583867	-0.52599502	-0.49122706	-0.23169312	-0.20506467	0.22149152	0.22058716	3.0150979	2.3523178	0.12525357	0.044073656	12.165148	4.7687407	14.916709	7.1835566	5.8196797	2.3787475	0.84842765	1.1213793	1.1419178	1.1213793	-3.0876336	-1.890115	0	0	7.9139967	5.4585238	9.6670046	4.2686186	-0.64043641	0	6.7490888	14	10.719789	14	2.0665627	1	0.64032197	0	21.702734	10.083333	8.7885342	4.296875	4.4518433	2.4930749	16.455555	6.4012899	6.5876555	2.5998101	3.3085999	1.4517874	4.0149455	1.3868449	10	5	5	2	0	0	-1.212	0.78200001	-3.0825901	-2.4272299	7.7066617	6.4592452	-120349.63	-54342.645	-881165.44	-249873.31	-195.36797	3.5044701	-9.2977896	-10.57882	9.2977896	10.57882	-1.75152	-1.26643	9.2935705	4.1123996	1	0.44168156	0.49915338	0.65397364	0.57900065	16	6	3	1	5	2	1	0	3.2978964	1.308681	-3.2978964	-1.308681	0.10628451	0.21652886	0.1189777	0.27942193	25.592316	12.254904	79.93119	21.089579	14.714787	2.2085397	26.509127	17.238026	41.296692	0	12.949531	19.649082	17.440542	0	66.422241	12.254904	0	24.509808	0	5.6825762	0	19.249496	0	13.703812	47.497971	31.070162	6.6511192	0.61724591	0.54823142	0.38393316	0.5565449	0.18057035	0.33148324	0.38275409	0.45176858	0.61606687	0.44345507	0.20218372	0.12028533	218.85225	89.555756	136.12828	90.913803	64.023468	54.14909	135.71024	73.798172	218.43419	72.440132	71.686768	19.649082	0.45454547	0.40000001	0.83333331	0.66666669	6.6955562	6.2563767	-109176.91	-48984.035	-874949.31	-243008.92	-212.30856	-19.508221	-9.0281897	-10.04003	9.0281897	10.04003	-1.71743	-1.21279	5840.9595	851.1109	2462.0884	408.85794	3645.4792	474.26108	5574.3516	819.10278	2521.3723	407.45297	2872.5801	407.30618	447.00702	36.351753	354.56247	163.35393	354.56247	163.35393	6	3	0	1	3.9394462	2.2633994	3	1	0.44444445	0.083333336	-1.08076	0.69370002	122.67597	32.897186	15.173408	12.344399	43.268166	0	39.365837	50.935009	6.37115	27.047791	33.57106	0	0	0	35.286369	70.572739	0	0	96.02774	2.7567475	9.6436901	4.1614299	47.724434	30.947832	135.11197	0	21.135065	50.935009	25.777098	3.185575	5.513495	35.653934	35.286369	70.572739	54.539246	5.2587838	66.652031	0	2.97527	1.9847109	2.6710107	1.6159436	1.0529832	0.41666481	155.05	88.910004	0.40063059	0.65002245	5.8579812	4.5849624	3.218976	2.2819316	9.2616816	6.8899331	354.56247	163.35393	459.33908	193.05133	329	139.625	368.4462	166.9099	38.498993	13.566921	5.6825762	17.742489	175.98361	76.170105	48.280186	46.880581	98.449257	31.30941	4.3805156	5.0558538	0.050472707	0.123343	2.7469614	2.9921572	2.2817206	2.4681861	1.8853104	1.6658821	1.0711942	0.87965935	0.61839294	0.38592207	0.36325467	0.1280261	0.21836501	0.044424273	0.10543169	0.010351541	632.5	428.5	375	229.875	288	165.25	235.375	140	192.875	117.25	149.5	91.75	86.75	54	62	27.625	6.745369	1.8708287	0.5	0.5	6.9462218	1.5	0.5	0.70710677	0.5	0.5	0.70710677	0.5	-2.8824227	-2.2940843	-2.740257	-2.2879503	-2.7167339	-2.2837274	-9.5728979	-6.5603542	-9.1600933	-6.4750438	-8.9277639	-6.4028258	1.3459841	1.168588	388.875	160.875	523.625	221.625	473.5	192.75	245.75	84.375	127.25	29.5	70.5	10.25	36.875	3.75	15.875	0.875	0.4704861	0.22163388	0.30270845	0.08392857	1.9676664	1.5142655	1.9390491	1.5502462	2.2312331	1.7583662	2.6361217	2.0697594	3.0093465	2.3855202	2.9558017	2.4948964	2.0472412	1.5629469	1.9899577	0.85627556	0.60320288	0.60167998	1.4508127	1.5141116	1.81155	2.1461599	2.1157382	2.6936998	2.2063708	3.3766644	2.1661503	4.0972476	1.9928209	5.150949	1.4679941	4.9618278	1.401382	1.2784475	541.60822	294.98669	759	377.125	1429	801.875	983.75	509.625	622.125	278	278.25	108.25	135.5	36.625	71.25	11.75	36.875	3.75	15.875	0.875	1040.125	641	460.125	288	148.625	85.25	32.5	23.875	8.25	7.125	0.75	1.5	0	0	376.36899	166.136	1698	188	49	16	144	56
Riboflavin	3-nitrobenzamide	No	OP	O=C1N=C2N(CC(O)C(O)C(O)CO)c3c(N=C2C(=O)N1)cc(C)c(C)c3	O=[N+]([O-])c1cc(C(=O)N)ccc1	8.1208982	1.6988782	-119971.64	-54207.766	-893030.75	-243884.5	-188.34644	-11.21342	-9.1690502	-10.84908	9.1690502	10.84908	-1.64407	-1.3331	52.467861	20.926758	592.59241	323.77954	592.59241	323.77954	0	1	0	1	3	0	5	0	8	1	6	6	47	18	5	1	13	2	27	12	13	7	81.63047	33.142502	1.7368186	1.8412502	17	7	0	0	0	20	6	0	4	2	6	3	0	0	0	1.8318633	2.4419808	-2.6422694	-2.173847	-0.62805891	-0.62150639	0.63818932	0.67570043	2.6822796	2.25317	-2.8361907	-2.4579301	-0.65420026	-0.55475259	0.53626537	0.71831417	2.5363755	2.3223822	-2.419152	-1.8940754	-0.43298697	-0.46047983	0.80107641	0.82815611	2.9013417	2.5200059	29.060141	8.1132421	5	2	0.1724138	0.16666667	6	6	49	18	4	2	29	12	7	2	5	2	0.1724138	0.16666667	39	10	0	0	19.877951	9.1378279	14.747956	6.0587096	10.300965	3.809401	11.17928	4.5604777	12.722453	5.6090608	8.2948055	3.1529217	4.6378636	2.0713673	5.6041903	2.9663265	3	0	3	0	1.1439787	1.1782695	0.81937075	0.86057937	11	6	59.136795	24.679375	12.797642	5.3885832	-9.3618603	-0.70969123	6.9291735	8.9730453	0.000527827	4.72E-14	6.10E-05	0	4.32E+11	2.36E+12	-4.7135372	-2.6661816	4.32E+11	2.36E+12	-46.284283	-14.872872	8.4922256	3.9061027	38.788399	7.9298868	30.917227	6.411644	16.291033	9.6827364	-0.82960212	-0.81673664	-0.45778766	-0.45229775	0.11300486	0.10782415	2.7400076	2.0880406	-1.1704826	-1.3703321	-0.46408653	-0.30003044	0.026157906	0.17246847	2.7364149	2.1528516	-0.52599502	-0.49124217	-0.23169312	-0.21768905	0.22149152	0.22797954	3.0150979	2.3436308	0.12525357	0	12.165148	4.8324347	14.916709	7.4588933	5.8196797	2.7959349	0.84842765	1.0204688	1.1419178	1.0204688	-3.0876336	-1.8200525	0	0	7.9139967	5.452817	9.6670046	4.2678523	-0.64043641	0	6.7490888	14	10.719789	14	2.0665627	1	0.64032197	0	21.702734	10.083333	8.7885342	4.296875	4.4518433	2.7777777	16.455555	6.4012899	6.5876555	2.5998101	3.3085999	1.6175778	4.0149455	1.3868449	10	5	5	2	0	0	-1.212	0.82099998	-3.0825901	-2.4272299	7.7066617	4.3118911	-120349.63	-54342.438	-881165.44	-242604.73	-195.36797	3.4693201	-9.2977896	-10.63514	9.2977896	10.63514	-1.75152	-1.46163	9.2935705	4.1086617	1	0.44168156	0.24669982	0.65397364	0.75330019	16	6	3	1	5	2	1	0	3.2978964	1.2539902	-3.2978964	-1.2539902	0.10628451	0.21679081	0.1189777	0.2917538	25.592316	26.718348	79.93119	21.089579	14.714787	0	26.509127	17.238026	41.296692	12.949531	12.949531	6.6995511	17.440542	0	66.422241	12.254904	0	12.254904	0	5.6825762	0	19.249496	0	13.703812	47.497971	31.070162	6.6511192	0.61724591	0.54823142	0.38393316	0.48152435	0.18057035	0.33148324	0.38275409	0.45176858	0.61606687	0.51847565	0.20218372	0.12028533	218.85225	89.555756	136.12828	78.658897	64.023468	54.14909	135.71024	73.798172	218.43419	84.69503	71.686768	19.649082	0.45454547	0.5	0.83333331	1	6.6955562	1.7068863	-109176.91	-48986.438	-874949.31	-236079.95	-212.30856	-22.33033	-9.0281897	-10.13313	9.0281897	10.13313	-1.71743	-1.4018	5840.9595	1092.3618	2462.0884	269.48547	3645.4792	822.8764	5574.3516	1092.3618	2521.3723	646.61633	2872.5801	445.74557	447.00702	0	354.56247	163.35393	354.56247	163.35393	6	3	0	1	3.9394462	2.5641971	3	1	0.44444445	0.83333331	-1.08076	0.69370002	122.67597	32.897186	15.173408	12.344399	43.268166	0	39.365837	50.935009	6.37115	27.047791	33.57106	0	0	0	35.286369	70.572739	0	0	96.02774	2.7567475	9.6436901	4.1614299	47.724434	30.947832	135.11197	0	21.135065	50.935009	25.777098	3.185575	5.513495	35.653934	35.286369	70.572739	54.539246	5.2587838	66.652031	0	2.97527	2.1412246	2.6710107	1.5986793	1.0529832	0	155.05	88.910004	0.40063059	0.65002245	5.8579812	4.5849624	3.218976	2.4735358	9.2616816	6.8644905	354.56247	163.35393	459.33908	193.05133	329	141	368.4462	166.01479	38.498993	13.566921	5.6825762	17.742489	175.98361	76.170105	48.280186	46.880581	98.449257	31.30941	4.3805156	3.694813	0.050472707	0.1511718	2.7469614	3.0448763	2.2817206	2.6669593	1.8853104	1.9885854	1.0711942	0.75326246	0.61839294	0.33807263	0.36325467	0.13816914	0.21836501	0.053839933	0.10543169	0.010915558	632.5	475.625	375	274.75	288	193.25	235.375	153	192.875	122.875	149.5	99.375	86.75	74.375	62	50.125	6.745369	0.5	0.5	0.5	6.9462218	0.70710677	0.5	0.5	0.5	0.70710677	0.70710677	0.5	-2.8824227	-2.3575728	-2.740257	-2.3566287	-2.7167339	-2.3411868	-9.5728979	-6.4468808	-9.1600933	-6.4282165	-8.9277639	-6.37819	1.3459841	1.1805631	388.875	194.25	523.625	262.125	473.5	204.875	245.75	71.375	127.25	27.5	70.5	10.875	36.875	4.125	15.875	0.875	0.4704861	0.17464425	0.30270845	0.080065362	1.9676664	0.57567871	1.9390491	0.5267629	2.2312331	0.5408482	2.6361217	0.61664093	3.0093465	0.73467475	2.9558017	0.62274456	2.0472412	0.22062442	1.9899577	0.32326806	0.60320288	0.50560689	1.4508127	0.78861183	1.81155	1.1112779	2.1157382	2.2359369	2.2063708	3.1721296	2.1661503	4.4620953	1.9928209	4.9775376	1.4679941	5.9688025	1.401382	1.2664576	541.60822	298.47034	759	378	1429	851.875	983.75	552.25	622.125	288	278.25	93.125	135.5	33.75	71.25	12.25	36.875	4.125	15.875	0.875	1040.125	657.625	460.125	290.125	148.625	83.125	32.5	21.75	8.25	6.25	0.75	1.375	0	0	376.36899	166.136	1698	197	49	15	144	56
Riboflavin	4-nitrobenzamide	No	OP	O=C1N=C2N(CC(O)C(O)C(O)CO)c3c(N=C2C(=O)N1)cc(C)c(C)c3	O=[N+]([O-])c1ccc(C(=O)N)cc1	8.1208982	4.8000274	-119971.64	-54207.488	-893030.75	-241813.5	-188.34644	-10.93392	-9.1690502	-10.79514	9.1690502	10.79514	-1.64407	-1.4876699	52.467861	20.926758	592.59241	324.35437	592.59241	324.35437	0	1	0	1	3	0	5	0	8	1	6	6	47	18	5	1	13	2	27	12	13	7	81.63047	33.142502	1.7368186	1.8412502	17	7	0	0	0	20	6	0	4	2	6	3	0	0	0	1.8318633	2.3313606	-2.6422694	-2.1757815	-0.62805891	-0.64740723	0.63818932	0.69959992	2.6822796	2.2460606	-2.8361907	-2.4579799	-0.65420026	-0.56862271	0.53626537	0.73025155	2.5363755	2.3220718	-2.419152	-1.8926876	-0.43298697	-0.48018011	0.80107641	0.85949534	2.9013417	2.5178497	29.060141	8.1132421	5	2	0.1724138	0.16666667	6	6	49	18	4	2	29	12	7	2	5	2	0.1724138	0.16666667	39	10	0	0	19.877951	9.1378279	14.747956	6.0587096	10.300965	3.809401	11.17928	4.5604777	12.722453	5.6090608	8.2948055	3.1529217	4.6378636	2.0713673	5.6041903	2.9663265	3	0	3	0	1.1439787	1.1761841	0.81937075	0.86057937	11	7	59.136795	30.504381	12.797642	5.3559251	-9.3618603	5.5444455	6.9291735	15.26415	0.000527827	9.53E-15	6.10E-05	0	4.32E+11	7.41E+09	-4.7135372	-2.7887733	4.32E+11	7.41E+09	-46.284283	-15.445604	8.4922256	3.9600785	38.788399	7.9010439	30.917227	5.9242277	16.291033	9.7197046	-0.82960212	-0.81670791	-0.45778766	-0.4464919	0.11300486	0.11016829	2.7400076	2.0816998	-1.1704826	-1.37033	-0.46408653	-0.30069253	0.026157906	0.17799145	2.7364149	2.1499765	-0.52599502	-0.49113113	-0.23169312	-0.22696163	0.22149152	0.23406	3.0150979	2.3393211	0.12525357	0	12.165148	4.8434176	14.916709	7.5103564	5.8196797	2.8808727	0.84842765	1.0043944	1.1419178	1.0043944	-3.0876336	-1.8078282	0	0	7.9139967	5.4564285	9.6670046	4.2683372	-0.64043641	0	6.7490888	14	10.719789	14	2.0665627	1	0.64032197	0	21.702734	10.083333	8.7885342	4.296875	4.4518433	2.7777777	16.455555	6.4012899	6.5876555	2.5998101	3.3085999	1.6175778	4.0149455	1.3868449	10	5	5	2	0	0	-1.212	0.78399998	-3.0825901	-2.4272299	7.7066617	4.4349551	-120349.63	-54344.547	-881165.44	-240511.95	-195.36797	1.3591599	-9.2977896	-10.57996	9.2977896	10.57996	-1.75152	-1.35111	9.2935705	4.1086617	1	0.44168156	0.13974147	0.65397364	0.86025852	16	6	3	1	5	2	1	0	3.2978964	1.2364148	-3.2978964	-1.2364148	0.10628451	0.21931531	0.1189777	0.29590288	25.592316	26.718348	79.93119	21.089579	14.714787	0	26.509127	17.238026	41.296692	12.949531	12.949531	6.6995511	17.440542	0	66.422241	24.509808	0	0	0	5.6825762	0	19.249496	0	13.703812	47.497971	31.070162	6.6511192	0.61724591	0.54823142	0.38393316	0.48152435	0.18057035	0.33148324	0.38275409	0.45176858	0.61606687	0.51847565	0.20218372	0.12028533	218.85225	89.555756	136.12828	78.658897	64.023468	54.14909	135.71024	73.798172	218.43419	84.69503	71.686768	19.649082	0.45454547	0.42857143	0.83333331	0.75	6.6955562	4.4665523	-109176.91	-48985.449	-874949.31	-233897.09	-212.30856	-21.339161	-9.0281897	-10.20824	9.0281897	10.20824	-1.71743	-1.60325	5840.9595	1222.7729	2462.0884	170.87209	3645.4792	1051.9009	5574.3516	1222.7729	2521.3723	352.40723	2872.5801	870.36572	447.00702	0	354.56247	163.35393	354.56247	163.35393	6	4	0	1	3.9394462	2.7129455	3	1	0.44444445	0.083333336	-1.08076	0.69370002	122.67597	32.897186	15.173408	12.344399	43.268166	0	39.365837	50.935009	6.37115	27.047791	33.57106	0	0	0	35.286369	70.572739	0	0	96.02774	2.7567475	9.6436901	4.1614299	47.724434	30.947832	135.11197	0	21.135065	50.935009	25.777098	3.185575	5.513495	35.653934	35.286369	70.572739	54.539246	5.2587838	66.652031	0	2.97527	2.401618	2.6710107	1.3493451	1.0529832	0	155.05	88.910004	0.40063059	0.65002245	5.8579812	4.5849624	3.218976	2.6133058	9.2616816	6.8320513	354.56247	163.35393	459.33908	193.05133	329	141.25	368.4462	164.69667	38.498993	13.566921	5.6825762	17.742489	175.98361	76.170105	48.280186	46.880581	98.449257	31.30941	4.3805156	3.5784836	0.050472707	0.16889441	2.7469614	3.1004405	2.2817206	2.827431	1.8853104	2.2697856	1.0711942	0.70395321	0.61839294	0.27885354	0.36325467	0.09179344	0.21836501	0.040896963	0.10543169	0.007388825	632.5	465.875	375	272.5	288	188.875	235.375	143.25	192.875	110.375	149.5	86.625	86.75	71.375	62	52.5	6.745369	0.5	0.5	0.5	6.9462218	1	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.8824227	-2.3218033	-2.740257	-2.3133585	-2.7167339	-2.3071356	-9.5728979	-6.5177035	-9.1600933	-6.3663292	-8.9277639	-6.2670679	1.3459841	1.180208	388.875	196.25	523.625	284.5	473.5	231.75	245.75	61.625	127.25	22.25	70.5	7	36.875	2.875	15.875	0.75	0.4704861	0.1482462	0.30270845	0.05322862	1.9676664	0.46934873	1.9390491	0.40426195	2.2312331	0.34260961	2.6361217	0.26820734	3.0093465	0.24410039	2.9558017	0.33411768	2.0472412	0.30066925	1.9899577	0.34473112	0.60320288	0.38709337	1.4508127	0.38656434	1.81155	0.47702849	2.1157382	1.8248966	2.2063708	3.3124638	2.1661503	5.7887697	1.9928209	6.4371548	1.4679941	6.2822728	1.401382	1.2640395	541.60822	297.06348	759	375.5	1429	879	983.75	598.375	622.125	310.875	278.25	80.875	135.5	28	71.25	7.625	36.875	2.875	15.875	0.75	1040.125	682.75	460.125	313.875	148.625	79.125	32.5	19.25	8.25	5.75	0.75	0.625	0	0	376.36899	166.136	1698	206	49	15	144	56
Riboflavin	2-hydroxybenzamide	No	OP	O=C1N=C2N(CC(O)C(O)C(O)CO)c3c(N=C2C(=O)N1)cc(C)c(C)c3	O=C(N)c1c(O)cccc1	8.1208982	3.8896804	-119971.64	-42444.27	-893030.75	-186099.22	-188.34644	-62.451	-9.1690502	-9.2981997	9.1690502	9.2981997	-1.64407	-0.26249	52.467861	19.691551	592.59241	304.73099	592.59241	304.73099	0	1	0	1	3	0	5	0	8	2	6	6	47	17	5	2	13	4	27	10	13	6	81.63047	28.183899	1.7368186	1.6578765	17	7	0	0	0	20	7	0	4	1	6	2	0	0	0	1.8318633	2.4522195	-2.6422694	-2.2027767	-0.62805891	-0.65055907	0.63818932	0.69603491	2.6822796	2.2059813	-2.8361907	-2.4557157	-0.65420026	-0.58408511	0.53626537	0.73457515	2.5363755	2.3302615	-2.419152	-1.8849934	-0.43298697	-0.47917178	0.80107641	0.85186768	2.9013417	2.5167747	29.060141	7.950449	5	1	0.1724138	0.1	6	6	49	17	4	1	29	10	7	2	5	1	0.1724138	0.1	39	10	0	0	19.877951	7.5604777	14.747956	5.2422132	10.300965	3.809401	11.17928	4.5604777	12.722453	4.7152143	8.2948055	2.7937562	4.6378636	2.0773504	5.6041903	2.9831634	3	0	3	0	1.1439787	1.0745387	0.81937075	0.77186263	11	5	59.136795	2.1701744	12.797642	3.8158994	-9.3618603	-18.695351	6.9291735	-14.114732	0.000527827	-9.68E-08	6.10E-05	0	4.32E+11	6.13E+11	-4.7135372	-1.8096623	4.32E+11	6.13E+11	-46.284283	-14.03807	8.4922256	4.2734489	38.788399	10.281421	30.917227	8.1955576	16.291033	4.5806184	-0.82960212	-0.81692779	-0.45778766	-0.45078516	0.11300486	0.11772886	2.7400076	2.0157318	-1.1704826	-1.3703424	-0.46408653	-0.31586617	0.026157906	0.16726157	2.7364149	2.1292465	-0.52599502	-0.43142635	-0.23169312	-0.22720179	0.22149152	0.24721609	3.0150979	2.3062906	0.12525357	0.033031844	12.165148	2.7533557	14.916709	8.1365528	5.8196797	1.5079808	0.84842765	0.55775636	1.1419178	0.54074097	-3.0876336	-1.0849361	0	0	7.9139967	4.4700727	9.6670046	3.7937014	-0.64043641	-0.17911328	6.7490888	7.6611552	10.719789	14	2.0665627	1.6000682	0.64032197	0.11766513	21.702734	8.1000004	8.7885342	3.4082839	4.4518433	1.9911112	16.455555	5.2554688	6.5876555	2.0894046	3.3085999	1.1643749	4.0149455	1.09808	10	3	5	3	0	0	-1.212	0.53899997	-3.0825901	-1.27505	7.7066617	3.0096235	-120349.63	-42560.477	-881165.44	-185013.75	-195.36797	-61.48032	-9.2977896	-9.22682	9.2977896	9.22682	-1.75152	-0.25106999	9.2935705	3.7460229	0	0.44168156	0.34968573	0.65397364	0.70147949	16	6	3	1	5	1	1	0	3.2978964	1.1908956	-3.2978964	-1.1908956	0.10628451	0.21159612	0.1189777	0.3071546	25.592316	0	79.93119	27.728603	14.714787	0	26.509127	17.238026	41.296692	10.324173	12.949531	12.949531	17.440542	0	66.422241	24.509808	0	24.509808	0	5.6825762	0	19.249496	0	13.703812	13.566921	31.070162	14.418659	0.61724591	0.64708531	0.38393316	0.53017259	0.18057035	0.19267774	0.38275409	0.35291472	0.61606687	0.46982741	0.20218372	0.16023697	218.85225	93.986244	136.12828	77.005196	64.023468	27.98558	135.71024	51.259285	218.43419	68.240334	71.686768	23.273705	0.45454547	0.40000001	0.83333331	0.66666669	6.6955562	3.7320609	-109176.91	-38898.391	-874949.31	-181160.22	-212.30856	-60.322788	-9.0281897	-9.3098297	9.0281897	9.3098297	-1.71743	-0.30709001	5840.9595	631.0509	2462.0884	215.16501	3645.4792	431.62714	5574.3516	615.30969	2521.3723	245.57936	2872.5801	367.08542	447.00702	18.386112	354.56247	145.24553	354.56247	145.24553	6	3	0	0	3.9394462	2.1451285	3	1	0.44444445	0.80000001	-1.08076	0.49110001	122.67597	58.282413	15.173408	5.2587838	43.268166	0	39.365837	0	6.37115	27.047791	33.57106	0	0	0	35.286369	70.572739	0	0	96.02774	5.2434282	9.6436901	3.6624701	47.724434	23.862217	135.11197	25.385227	21.135065	0	25.777098	8.4290028	5.513495	32.897186	35.286369	70.572739	54.539246	5.2587838	66.652031	0	2.97527	2.0326231	2.6710107	1.4519049	1.0529832	0.36942244	155.05	63.32	0.40063059	0.72192812	5.8579812	4.321928	3.218976	2.1508632	9.2616816	6.3392239	354.56247	145.24553	459.33908	177.67151	329	127.625	368.4462	151.4581	38.498993	13.566921	5.6825762	17.742489	175.98361	73.901039	48.280186	12.949531	98.449257	44.876331	4.3805156	4.5806756	0.050472707	0.12456848	2.7469614	3.0559583	2.2817206	2.4315512	1.8853104	1.4358132	1.0711942	0.78242755	0.61839294	0.39143828	0.36325467	0.14135075	0.21836501	0.045144577	0.10543169	0.010051499	632.5	376.75	375	211.125	288	154	235.375	135.75	192.875	117.625	149.5	95.25	86.75	53.125	62	23.5	6.745369	0.5	0.5	0.5	6.9462218	0.70710677	0.5	0.5	0.5	0.70710677	0.70710677	0.5	-2.8824227	-2.2211437	-2.740257	-2.2143619	-2.7167339	-2.207124	-9.5728979	-6.5745268	-9.1600933	-6.5252652	-8.9277639	-6.4645014	1.3459841	1.1542665	388.875	170.375	523.625	202	473.5	137.5	245.75	64.75	127.25	27.875	70.5	9.75	36.875	3.375	15.875	0.875	0.4704861	0.22808442	0.30270845	0.080110498	1.9676664	1.462903	1.9390491	1.3723232	2.2312331	1.568203	2.6361217	1.8491687	3.0093465	2.0280559	2.9558017	1.9423763	2.0472412	1.0128306	1.9899577	0.58150959	0.60320288	0.67278636	1.4508127	1.6649978	1.81155	2.3938844	2.1157382	2.7805481	2.2063708	3.0448198	2.1661503	3.8510437	1.9928209	5.2324581	1.4679941	5.078651	1.401382	1.2449766	541.60822	269.58337	759	335.625	1429	728.75	983.75	437.5	622.125	221.375	278.25	91	135.5	35.125	71.25	10.875	36.875	3.375	15.875	0.875	1040.125	558.375	460.125	235.5	148.625	83.875	32.5	26.25	8.25	7.25	0.75	1.125	0	0	376.36899	137.138	1698	114	49	12	144	46
Riboflavin	4-hydroxybenzamide	No	OP	O=C1N=C2N(CC(O)C(O)C(O)CO)c3c(N=C2C(=O)N1)cc(C)c(C)c3	O=C(N)c1ccc(O)cc1	8.1208982	2.4667902	-119971.64	-42442.207	-893030.75	-181896.86	-188.34644	-60.39048	-9.1690502	-9.4400101	9.1690502	9.4400101	-1.64407	-0.2448	52.467861	19.691551	592.59241	304.56046	592.59241	304.56046	0	1	0	1	3	0	5	0	8	2	6	6	47	17	5	2	13	4	27	10	13	6	81.63047	28.183899	1.7368186	1.6578765	17	7	0	0	0	20	7	0	4	1	6	2	0	0	0	1.8318633	2.3101141	-2.6422694	-2.201519	-0.62805891	-0.66262192	0.63818932	0.69965345	2.6822796	2.1946325	-2.8361907	-2.4577262	-0.65420026	-0.59936774	0.53626537	0.76334256	2.5363755	2.3288004	-2.419152	-1.8815364	-0.43298697	-0.48963791	0.80107641	0.8535735	2.9013417	2.5106704	29.060141	7.950449	5	1	0.1724138	0.1	6	6	49	17	4	1	29	10	7	2	5	1	0.1724138	0.1	39	10	0	0	19.877951	7.5604777	14.747956	5.2422132	10.300965	3.809401	11.17928	4.5604777	12.722453	4.6983771	8.2948055	2.7877734	4.6378636	2.0713673	5.6041903	2.9663265	3	0	3	0	1.1439787	1.0651495	0.81937075	0.77186263	11	6	59.136795	1.1548611	12.797642	3.8026736	-9.3618603	-19.90638	6.9291735	-14.8869	0.000527827	-9.10E-15	6.10E-05	0	4.32E+11	4.59E+09	-4.7135372	-1.9877877	4.32E+11	4.59E+09	-46.284283	-16.98628	8.4922256	4.3589072	38.788399	6.0690908	30.917227	7.8801799	16.291033	5.0194798	-0.82960212	-0.81690359	-0.45778766	-0.46728563	0.11300486	0.1303679	2.7400076	2.0074322	-1.1704826	-1.3703295	-0.46408653	-0.33330122	0.026157906	0.16353467	2.7364149	2.1231315	-0.52599502	-0.4320704	-0.23169312	-0.23780872	0.22149152	0.26457673	3.0150979	2.3000646	0.12525357	0	12.165148	2.8099585	14.916709	8.1847572	5.8196797	1.7553785	0.84842765	0.51300567	1.1419178	0.50539142	-3.0876336	-1.0513862	0	0	7.9139967	4.4669895	9.6670046	3.7932873	-0.64043641	-0.074717127	6.7490888	8.0928545	10.719789	14	2.0665627	1.3043088	0.64032197	0.046295639	21.702734	8.1000004	8.7885342	3.4082839	4.4518433	2.2857144	16.455555	5.2554688	6.5876555	2.0894046	3.3085999	1.336655	4.0149455	1.09808	10	3	5	3	0	0	-1.212	0.54100001	-3.0825901	-1.27505	7.7066617	2.6091383	-120349.63	-42557.301	-881165.44	-181207.13	-195.36797	-58.82032	-9.2977896	-9.2710896	9.2977896	9.2710896	-1.75152	-0.41249999	9.2935705	3.7422845	0	0.44168156	0.17250219	0.65397364	0.82749778	16	6	3	1	5	1	1	0	3.2978964	1.1499745	-3.2978964	-1.1499745	0.10628451	0.21696487	0.1189777	0.31814507	25.592316	2.2085397	79.93119	25.520063	14.714787	0	26.509127	17.238026	41.296692	23.273705	12.949531	0	17.440542	0	66.422241	49.019615	0	0	0	5.6825762	0	19.249496	0	13.703812	13.566921	31.070162	14.418659	0.61724591	0.64708531	0.38393316	0.53017259	0.18057035	0.19267774	0.38275409	0.35291472	0.61606687	0.46982741	0.20218372	0.16023697	218.85225	93.986244	136.12828	77.005196	64.023468	27.98558	135.71024	51.259285	218.43419	68.240334	71.686768	23.273705	0.45454547	0.5	0.83333331	1	6.6955562	2.6525288	-109176.91	-38897.949	-874949.31	-176888.45	-212.30856	-59.891529	-9.0281897	-9.4503202	9.0281897	9.4503202	-1.71743	-0.33405	5840.9595	771.78412	2462.0884	133.13446	3645.4792	638.64972	5574.3516	771.78412	2521.3723	232.62904	2872.5801	539.15509	447.00702	0	354.56247	145.24553	354.56247	145.24553	6	3	0	0	3.9394462	2.3722968	3	1	0.44444445	0.80000001	-1.08076	0.49110001	122.67597	58.282413	15.173408	5.2587838	43.268166	0	39.365837	0	6.37115	27.047791	33.57106	0	0	0	35.286369	70.572739	0	0	96.02774	5.2434282	9.6436901	3.6624701	47.724434	23.862217	135.11197	25.385227	21.135065	0	25.777098	8.4290028	5.513495	32.897186	35.286369	70.572739	54.539246	5.2587838	66.652031	0	2.97527	2.2811782	2.6710107	1.3244445	1.0529832	0	155.05	63.32	0.40063059	0.72192812	5.8579812	4.321928	3.218976	2.3442218	9.2616816	6.3056221	354.56247	145.24553	459.33908	177.67151	329	128.75	368.4462	151.72018	38.498993	13.566921	5.6825762	17.742489	175.98361	73.901039	48.280186	12.949531	98.449257	44.876331	4.3805156	3.1693769	0.050472707	0.14660178	2.7469614	3.1302712	2.2817206	2.7731299	1.8853104	1.6676271	1.0711942	0.70472854	0.61839294	0.31393161	0.36325467	0.10489894	0.21836501	0.042204056	0.10543169	0.005407197	632.5	385.875	375	224.75	288	160.625	235.375	130.75	192.875	107.25	149.5	88.375	86.75	63.875	62	36.25	6.745369	2.0615528	0.5	2.236068	6.9462218	0.5	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.8824227	-2.0701549	-2.740257	-2.0639992	-2.7167339	-2.0584099	-9.5728979	-6.2391572	-9.1600933	-6.1932583	-8.9277639	-6.0607018	1.3459841	1.1636132	388.875	182.5	523.625	226.5	473.5	145.75	245.75	52	127.25	23.625	70.5	8.5	36.875	3.375	15.875	0.625	0.4704861	0.18832685	0.30270845	0.070745699	1.9676664	0.4272157	1.9390491	0.44155416	2.2312331	0.49758145	2.6361217	0.53041881	3.0093465	0.52117985	2.9558017	0.46271065	2.0472412	0.278988	1.9899577	0.59329468	0.60320288	0.40512177	1.4508127	0.67505395	1.81155	1.2627724	2.1157382	1.8525373	2.2063708	2.6920204	2.1661503	4.7330136	1.9928209	5.6137309	1.4679941	5.6866541	1.401382	1.2339022	541.60822	271.29379	759	334.75	1429	765.875	983.75	486.625	622.125	226.375	278.25	75	135.5	30.25	71.25	9.25	36.875	3.375	15.875	0.625	1040.125	583.375	460.125	260.125	148.625	80.625	32.5	23	8.25	6.625	0.75	0.75	0	0	376.36899	137.138	1698	120	49	11	144	46
Riboflavin	3-fluorobenzamide	No	OP	O=C1N=C2N(CC(O)C(O)C(O)CO)c3c(N=C2C(=O)N1)cc(C)c(C)c3	Fc1cc(C(=O)N)ccc1	8.1208982	4.4164662	-119971.64	-45919.102	-893030.75	-185219.08	-188.34644	-60.394169	-9.1690502	-9.8544302	9.1690502	9.8544302	-1.64407	-0.41973001	52.467861	18.779758	592.59241	302.57086	592.59241	302.57086	0	1	0	1	3	0	5	0	8	1	6	6	47	16	5	1	13	2	27	10	13	7	81.63047	28.838741	1.7368186	1.8024213	17	7	0	0	1	20	6	0	4	1	6	1	0	0	0	1.8318633	2.3725212	-2.6422694	-2.1795719	-0.62805891	-0.68838459	0.63818932	0.68023324	2.6822796	2.1964631	-2.8361907	-2.4584787	-0.65420026	-0.51509184	0.53626537	0.77546245	2.5363755	2.2551029	-2.419152	-1.8710064	-0.43298697	-0.49955964	0.80107641	0.85429859	2.9013417	2.4999037	29.060141	8.0602417	5	1	0.1724138	0.1	6	6	49	16	4	1	29	10	7	2	5	1	0.1724138	0.1	39	9	0	0	19.877951	7.5604777	14.747956	5.1729641	10.300965	3.809401	11.17928	4.5604777	12.722453	4.6983771	8.2948055	2.7531488	4.6378636	2.0713673	5.6041903	2.9663265	3	0	3	0	1.1439787	1.1108104	0.81937075	0.80752075	11	5	59.136795	1.4656918	12.797642	3.8225718	-9.3618603	-17.946651	6.9291735	-13.723841	0.000527827	0.000605328	6.10E-05	0	4.32E+11	1.47E+10	-4.7135372	-1.1501082	4.32E+11	1.47E+10	-46.284283	-11.24796	8.4922256	3.8103621	38.788399	4.6808038	30.917227	7.5559936	16.291033	4.2228112	-0.82960212	-0.81678796	-0.45778766	-0.44621044	0.11300486	0.073166974	2.7400076	1.9877093	-1.1704826	-1.3703325	-0.46408653	-0.25552505	0.026157906	0.21281806	2.7364149	2.0563865	-0.52599502	-0.42886415	-0.23169312	-0.21586189	0.22149152	0.19327648	3.0150979	2.2691174	0.12525357	0.013010414	12.165148	2.3481956	14.916709	6.7825165	5.8196797	2.1605244	0.84842765	1.0793904	1.1419178	1.0793904	-3.0876336	-1.4772167	0	0	7.9139967	4.4066896	9.6670046	3.6452587	-0.64043641	0	6.7490888	14	10.719789	14	2.0665627	1	0.64032197	0	21.702734	8.1000004	8.7885342	3.4082839	4.4518433	2.2857144	16.455555	5.1411953	6.5876555	2.0375628	3.3085999	1.3000227	4.0149455	1.0475509	10	2	5	2	0	0	-1.212	1.039	-3.0825901	-1.93198	7.7066617	3.6127582	-120349.63	-45854.246	-881165.44	-184585.7	-195.36797	-60.72636	-9.2977896	-9.78195	9.2977896	9.78195	-1.75152	-0.53845	9.2935705	3.6606224	0	0.44168156	0.25841072	0.65397364	0.75827903	16	6	3	1	5	1	1	0	3.2978964	0.98730266	-3.2978964	-0.98730266	0.10628451	0.25279963	0.1189777	0.37056294	25.592316	2.2085397	79.93119	17.061544	14.714787	9.0208454	26.509127	17.238026	41.296692	12.949531	12.949531	0	17.440542	0	66.422241	36.764713	0	12.254904	0	5.6825762	0	19.249496	11.908636	13.703812	13.566921	31.070162	6.6511192	0.61724591	0.67716181	0.38393316	0.58117402	0.18057035	0.23009294	0.38275409	0.32283816	0.61606687	0.41882598	0.20218372	0.092745222	218.85225	94.548569	136.12828	81.146294	64.023468	32.126675	135.71024	45.076206	218.43419	58.478485	71.686768	12.949531	0.45454547	0.40000001	0.83333331	0.66666669	6.6955562	4.1265817	-109176.91	-41918.426	-874949.31	-178435.5	-212.30856	-57.612	-9.0281897	-9.90271	9.0281897	9.90271	-1.71743	-0.47849	5840.9595	742.46002	2462.0884	190.27182	3645.4792	558.33264	5574.3516	736.31555	2521.3723	334.21799	2872.5801	397.04257	447.00702	11.199457	354.56247	139.62477	354.56247	139.62477	6	3	0	0	3.9394462	2.3100836	3	1	0.44444445	0.1	-1.08076	0.92460001	122.67597	32.897186	15.173408	5.2587838	43.268166	9.1210184	39.365837	0	6.37115	27.047791	33.57106	0	0	0	35.286369	70.572739	0	0	96.02774	14.960114	9.6436901	3.4917901	47.724434	23.862217	135.11197	14.960114	21.135065	9.1210184	25.777098	3.185575	5.513495	32.897186	35.286369	70.572739	54.539246	5.2587838	66.652031	0	2.97527	2.0998321	2.6710107	1.3622534	1.0529832	0.23951356	155.05	43.09	0.40063059	0.72192812	5.8579812	4.321928	3.218976	2.2245147	9.2616816	6.3255587	354.56247	139.62477	459.33908	172.29155	329	125.25	368.4462	149.68489	38.498993	13.566921	5.6825762	17.742489	175.98361	86.372002	48.280186	12.949531	98.449257	31.30941	4.3805156	4.9249148	0.050472707	0.14684255	2.7469614	3.0816863	2.2817206	2.5808988	1.8853104	1.7375124	1.0711942	0.71154869	0.61839294	0.27687454	0.36325467	0.11850154	0.21836501	0.04018487	0.10543169	0.00894129	632.5	349.125	375	195.875	288	139.125	235.375	116.375	192.875	95.625	149.5	76.125	86.75	45.625	62	25.625	6.745369	0.5	0.5	0.5	6.9462218	0.70710677	0.5	0.5	0.5	0.70710677	0.70710677	0.5	-2.8824227	-2.1330264	-2.740257	-2.1328228	-2.7167339	-2.1126509	-9.5728979	-6.7033072	-9.1600933	-6.5436726	-8.9277639	-6.3851299	1.3459841	1.1535875	388.875	182.5	523.625	240.875	473.5	171.875	245.75	54	127.25	19.375	70.5	8.5	36.875	3.125	15.875	0.75	0.4704861	0.1868823	0.30270845	0.081632651	1.9676664	1.1817287	1.9390491	1.1879597	2.2312331	1.3527604	2.6361217	1.6029252	3.0093465	1.7755625	2.9558017	1.6766498	2.0472412	1.1896778	1.9899577	1.0805539	0.60320288	0.77492368	1.4508127	1.2737231	1.81155	1.7210966	2.1157382	2.9694695	2.2063708	4.2259054	2.1661503	4.9202313	1.9928209	5.6075969	1.4679941	5.4369473	1.401382	1.2415198	541.60822	267.61554	759	332.25	1429	726.875	983.75	466	622.125	238.875	278.25	75.375	135.5	26	71.25	9.5	36.875	3.125	15.875	0.75	1040.125	544.375	460.125	225.125	148.625	67	32.5	21.375	8.25	6.625	0.75	1	0	0	376.36899	139.129	1698	117	49	11	144	46
Riboflavin	4-fluorobenzamide	No	OP	O=C1N=C2N(CC(O)C(O)C(O)CO)c3c(N=C2C(=O)N1)cc(C)c(C)c3	Fc1ccc(C(=O)N)cc1	8.1208982	3.203939	-119971.64	-45919.805	-893030.75	-184524.64	-188.34644	-61.094421	-9.1690502	-9.86199	9.1690502	9.86199	-1.64407	-0.46634001	52.467861	18.779758	592.59241	303.58441	592.59241	303.58441	0	1	0	1	3	0	5	0	8	1	6	6	47	16	5	1	13	2	27	10	13	7	81.63047	28.838741	1.7368186	1.8024213	17	7	0	0	1	20	6	0	4	1	6	1	0	0	0	1.8318633	2.3101141	-2.6422694	-2.1809549	-0.62805891	-0.64028955	0.63818932	0.70537823	2.6822796	2.1939373	-2.8361907	-2.4582746	-0.65420026	-0.53807992	0.53626537	0.80591482	2.5363755	2.2552028	-2.419152	-1.870954	-0.43298697	-0.49986199	0.80107641	0.85431087	2.9013417	2.4999866	29.060141	8.0602417	5	1	0.1724138	0.1	6	6	49	16	4	1	29	10	7	2	5	1	0.1724138	0.1	39	9	0	0	19.877951	7.5604777	14.747956	5.1729641	10.300965	3.809401	11.17928	4.5604777	12.722453	4.6983771	8.2948055	2.7531488	4.6378636	2.0713673	5.6041903	2.9663265	3	0	3	0	1.1439787	1.118625	0.81937075	0.80752075	11	6	59.136795	7.1345716	12.797642	3.7964928	-9.3618603	-12.210882	6.9291735	-7.9921207	0.000527827	0.000320187	6.10E-05	0	4.32E+11	1.98E+09	-4.7135372	-1.1568439	4.32E+11	1.98E+09	-46.284283	-11.132439	8.4922256	3.8902905	38.788399	4.6158848	30.917227	7.439589	16.291033	4.2187614	-0.82960212	-0.81678236	-0.45778766	-0.42274049	0.11300486	0.083852582	2.7400076	1.9866716	-1.1704826	-1.370327	-0.46408653	-0.26386139	0.026157906	0.19742072	2.7364149	2.0564928	-0.52599502	-0.42888248	-0.23169312	-0.21605732	0.22149152	0.19305076	3.0150979	2.2691667	0.12525357	0.012737607	12.165148	2.3620028	14.916709	6.818965	5.8196797	2.2499313	0.84842765	1.068455	1.1419178	1.068455	-3.0876336	-1.4678738	0	0	7.9139967	4.4143071	9.6670046	3.6462815	-0.64043641	0	6.7490888	14	10.719789	14	2.0665627	1	0.64032197	0	21.702734	8.1000004	8.7885342	3.4082839	4.4518433	2.2857144	16.455555	5.1411953	6.5876555	2.0375628	3.3085999	1.3000227	4.0149455	1.0475509	10	2	5	2	0	0	-1.212	1.002	-3.0825901	-1.93198	7.7066617	2.9925811	-120349.63	-45854.699	-881165.44	-183894.05	-195.36797	-61.112549	-9.2977896	-9.8385401	9.2977896	9.8385401	-1.75152	-0.58873999	9.2935705	3.6606224	0	0.44168156	0.16856758	0.65397364	0.84480917	16	6	3	1	5	1	1	0	3.2978964	0.98409289	-3.2978964	-0.98409289	0.10628451	0.25353727	0.1189777	0.37177253	25.592316	2.2085397	79.93119	17.061544	14.714787	9.0208454	26.509127	17.238026	41.296692	12.949531	12.949531	0	17.440542	0	66.422241	49.019615	0	0	0	5.6825762	0	19.249496	11.908636	13.703812	13.566921	31.070162	6.6511192	0.61724591	0.67716181	0.38393316	0.58117402	0.18057035	0.23009294	0.38275409	0.32283816	0.61606687	0.41882598	0.20218372	0.092745222	218.85225	94.548569	136.12828	81.146294	64.023468	32.126675	135.71024	45.076206	218.43419	58.478485	71.686768	12.949531	0.45454547	0.5	0.83333331	1	6.6955562	3.1406932	-109176.91	-41918.805	-874949.31	-177800.31	-212.30856	-57.989578	-9.0281897	-9.8834496	9.0281897	9.8834496	-1.71743	-0.49904999	5840.9595	792.63965	2462.0884	132.72563	3645.4792	665.1803	5574.3516	787.37335	2521.3723	650.1153	2872.5801	111.38602	447.00702	31.1383	354.56247	139.62477	354.56247	139.62477	6	3	0	0	3.9394462	2.3868716	3	1	0.44444445	0.80000001	-1.08076	0.92460001	122.67597	32.897186	15.173408	5.2587838	43.268166	9.1210184	39.365837	0	6.37115	27.047791	33.57106	0	0	0	35.286369	70.572739	0	0	96.02774	14.960114	9.6436901	3.4917901	47.724434	23.862217	135.11197	14.960114	21.135065	9.1210184	25.777098	3.185575	5.513495	32.897186	35.286369	70.572739	54.539246	5.2587838	66.652031	0	2.97527	2.1110718	2.6710107	1.3484192	1.0529832	0.23825771	155.05	43.09	0.40063059	0.72192812	5.8579812	4.321928	3.218976	2.3442218	9.2616816	6.3056221	354.56247	139.62477	459.33908	172.29155	329	124.375	368.4462	149.40187	38.498993	13.566921	5.6825762	17.742489	175.98361	86.372002	48.280186	12.949531	98.449257	31.30941	4.3805156	4.568294	0.050472707	0.16484201	2.7469614	3.0992005	2.2817206	2.7293446	1.8853104	1.7850584	1.0711942	0.6602568	0.61839294	0.25925651	0.36325467	0.11003666	0.21836501	0.044519778	0.10543169	0.010078293	632.5	348.875	375	197.5	288	142.25	235.375	114	192.875	95.875	149.5	76.75	86.75	51.75	62	27.625	6.745369	2.6925824	0.5	2.9154758	6.9462218	0.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	-2.8824227	-1.9891332	-2.740257	-1.9867303	-2.7167339	-1.985678	-9.5728979	-6.658145	-9.1600933	-6.6081691	-8.9277639	-6.4288044	1.3459841	1.1579359	388.875	189	523.625	262	473.5	166.5	245.75	46.875	127.25	17	70.5	7.875	36.875	3.375	15.875	0.75	0.4704861	0.17135325	0.30270845	0.077850878	1.9676664	0.29789823	1.9390491	0.31162587	2.2312331	0.27473885	2.6361217	0.30035618	3.0093465	0.31552923	2.9558017	0.36928648	2.0472412	0.85033143	1.9899577	0.94210261	0.60320288	0.73290032	1.4508127	0.84890312	1.81155	1.2187068	2.1157382	3.1337507	2.2063708	4.5908208	2.1661503	5.2666216	1.9928209	5.7461066	1.4679941	5.5868449	1.401382	1.2334358	541.60822	267.13998	759	329.5	1429	735	983.75	483.875	622.125	234	278.25	68.125	135.5	24.375	71.25	8.875	36.875	3.375	15.875	0.75	1040.125	546	460.125	221.875	148.625	67.5	32.5	21.25	8.25	7.375	0.75	1	0	0	376.36899	139.129	1698	120	49	11	144	46
Riboflavin	2-aminobenzamide	No	OP	O=C1N=C2N(CC(O)C(O)C(O)CO)c3c(N=C2C(=O)N1)cc(C)c(C)c3	O=C(N)c1c(N)cccc1	8.1208982	2.2189722	-119971.64	-40148.902	-893030.75	-183499.97	-188.34644	-20.53467	-9.1690502	-8.63622	9.1690502	8.63622	-1.64407	0.053100001	52.467861	20.656343	592.59241	308.10962	592.59241	308.10962	0	1	0	1	3	0	5	0	8	1	6	6	47	18	5	2	13	3	27	10	13	6	81.63047	29.407166	1.7368186	1.6337314	17	7	0	0	0	20	8	0	4	2	6	1	0	0	0	1.8318633	2.4522195	-2.6422694	-2.2480648	-0.62805891	-0.58885878	0.63818932	0.64241576	2.6822796	2.2159851	-2.8361907	-2.4759295	-0.65420026	-0.50403792	0.53626537	0.71410692	2.5363755	2.3075993	-2.419152	-1.9053283	-0.43298697	-0.43794417	0.80107641	0.78835034	2.9013417	2.5501466	29.060141	8.3836555	5	1	0.1724138	0.1	6	6	49	18	4	1	29	10	7	2	5	1	0.1724138	0.1	39	11	0	0	19.877951	7.5604777	14.747956	5.3723497	10.300965	3.809401	11.17928	4.5604777	12.722453	4.7152143	8.2948055	2.8588247	4.6378636	2.0773504	5.6041903	2.9831634	3	0	3	0	1.1439787	1.0295198	0.81937075	0.7406894	11	5	59.136795	6.3706112	12.797642	3.4829121	-9.3618603	-16.029202	6.9291735	-11.524814	0.000527827	-1.05E-05	6.10E-05	0	4.32E+11	1.60E+10	-4.7135372	-1.43739	4.32E+11	1.60E+10	-46.284283	-15.792413	8.4922256	4.9415522	38.788399	8.9780388	30.917227	9.4709711	16.291033	4.5043888	-0.82960212	-0.81865031	-0.45778766	-0.39763567	0.11300486	0.088898718	2.7400076	2.0497088	-1.1704826	-1.3712355	-0.46408653	-0.27037066	0.026157906	0.16414806	2.7364149	2.1414514	-0.52599502	-0.42923671	-0.23169312	-0.20552336	0.22149152	0.20823753	3.0150979	2.3566337	0.12525357	0.032059215	12.165148	2.8666456	14.916709	8.6487761	5.8196797	1.0265099	0.84842765	0.30501065	1.1419178	0.30501065	-3.0876336	-1.0237041	0	0	7.9139967	4.5330167	9.6670046	3.9539866	-0.64043641	0	6.7490888	14	10.719789	14	2.0665627	1	0.64032197	0	21.702734	8.1000004	8.7885342	3.4082839	4.4518433	1.9911112	16.455555	4.929759	6.5876555	1.9419332	3.3085999	1.0737507	4.0149455	0.95732629	10	3	5	4	0	0	-1.212	0.175	-3.0825901	-1.35788	7.7066617	2.6798637	-120349.63	-40233.883	-881165.44	-182483.59	-195.36797	-14.18499	-9.2977896	-9.05373	9.2977896	9.05373	-1.75152	-0.13756	9.2935705	3.8726499	1	0.44168156	0.35404745	0.65397364	0.69511789	16	6	3	1	5	1	1	0	3.2978964	1.147725	-3.2978964	-1.147725	0.10628451	0.21869878	0.1189777	0.31873158	25.592316	6.6995511	79.93119	19.270084	14.714787	17.238026	26.509127	17.238026	41.296692	0	12.949531	12.949531	17.440542	0	66.422241	24.509808	0	24.509808	0	5.6825762	0	19.249496	0	13.703812	13.566921	31.070162	13.302238	0.61724591	0.73326886	0.38393316	0.50835174	0.18057035	0.17998688	0.38275409	0.26673114	0.61606687	0.49164829	0.20218372	0.086744271	218.85225	109.4653	136.12828	75.888779	64.023468	26.86916	135.71024	39.818691	218.43419	73.395218	71.686768	12.949531	0.45454547	0.40000001	0.83333331	0.66666669	6.6955562	2.4189439	-109176.91	-36224.391	-874949.31	-177306	-212.30856	-17.047489	-9.0281897	-8.7795601	9.0281897	8.7795601	-1.71743	-0.05291	5840.9595	637.98816	2462.0884	220.45862	3645.4792	432.83667	5574.3516	622.68097	2521.3723	254.52158	2872.5801	365.53561	447.00702	17.930964	354.56247	149.284	354.56247	149.284	6	3	0	0	3.9394462	2.1646671	3	1	0.44444445	0.80000001	-1.08076	0.36770001	122.67597	65.794373	15.173408	5.2587838	43.268166	0	39.365837	0	6.37115	27.047791	33.57106	0	0	0	35.286369	70.572739	0	0	96.02774	2.7567475	9.6436901	3.9372301	47.724434	23.862217	135.11197	0	21.135065	0	25.777098	3.185575	5.513495	35.653934	35.286369	103.46992	54.539246	5.2587838	66.652031	0	2.97527	1.984935	2.6710107	1.6106752	1.0529832	0.35540438	155.05	69.110001	0.40063059	0.72192812	5.8579812	4.321928	3.218976	2.1508632	9.2616816	6.3392239	354.56247	149.284	459.33908	183.82065	329	132.25	368.4462	157.31451	38.498993	13.566921	5.6825762	35.484978	175.98361	72.142067	48.280186	12.949531	98.449257	49.051899	4.3805156	4.9430699	0.050472707	0.12181619	2.7469614	3.0457585	2.2817206	2.4584846	1.8853104	1.4624206	1.0711942	0.74552757	0.61839294	0.40909031	0.36325467	0.16227962	0.21836501	0.046907317	0.10543169	0.009688074	632.5	391.75	375	223.125	288	161.125	235.375	141.75	192.875	121.875	149.5	99.5	86.75	58.5	62	26.625	6.745369	1.5	0.5	1.8708287	6.9462218	0.5	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.8824227	-2.289876	-2.740257	-2.2656791	-2.7167339	-2.2632754	-9.5728979	-6.5443988	-9.1600933	-6.4676003	-8.9277639	-6.3844833	1.3459841	1.1543583	388.875	107.75	523.625	119.75	473.5	86.75	245.75	46.625	127.25	26.375	70.5	11.375	36.875	3.375	15.875	0.75	0.4704861	0.2412723	0.30270845	0.093474425	1.9676664	1.3850446	1.9390491	1.2607645	2.2312331	1.4270899	2.6361217	1.713975	3.0093465	1.9282697	2.9558017	1.8566084	2.0472412	0.81833237	1.9899577	0.40691942	0.60320288	0.70068598	1.4508127	1.6926985	1.81155	2.4731805	2.1157382	3.0386999	2.2063708	3.532249	2.1661503	4.1434016	1.9928209	5.2007809	1.4679941	5.1734214	1.401382	1.2566659	541.60822	274.73492	759	345.25	1429	744.5	983.75	452.375	622.125	225.125	278.25	88.25	135.5	38.875	71.25	13.25	36.875	3.375	15.875	0.75	1040.125	636.75	460.125	332.625	148.625	138.375	32.5	41.625	8.25	12.5	0.75	1.875	0	0	376.36899	136.15399	1698	114	49	12	144	46
Riboflavin	3-aminobenzamide	No	OP	O=C1N=C2N(CC(O)C(O)C(O)CO)c3c(N=C2C(=O)N1)cc(C)c(C)c3	O=C(N)c1cc(N)ccc1	8.1208982	2.9128702	-119971.64	-40146.035	-893030.75	-180242.09	-188.34644	-17.667191	-9.1690502	-8.7824402	9.1690502	8.7824402	-1.64407	-0.016759999	52.467861	20.656343	592.59241	309.42484	592.59241	309.42484	0	1	0	1	3	0	5	0	8	1	6	6	47	18	5	2	13	3	27	10	13	6	81.63047	29.407166	1.7368186	1.6337314	17	7	0	0	0	20	8	0	4	2	6	1	0	0	0	1.8318633	2.3725212	-2.6422694	-2.2426498	-0.62805891	-0.62760341	0.63818932	0.67294776	2.6822796	2.2047243	-2.8361907	-2.4631865	-0.65420026	-0.55508518	0.53626537	0.72158754	2.5363755	2.3067453	-2.419152	-1.9001088	-0.43298697	-0.46194521	0.80107641	0.82784945	2.9013417	2.5379484	29.060141	8.3836555	5	1	0.1724138	0.1	6	6	49	18	4	1	29	10	7	2	5	1	0.1724138	0.1	39	11	0	0	19.877951	7.5604777	14.747956	5.3723497	10.300965	3.809401	11.17928	4.5604777	12.722453	4.6983771	8.2948055	2.8528416	4.6378636	2.0713673	5.6041903	2.9663265	3	0	3	0	1.1439787	1.0246773	0.81937075	0.7406894	11	5	59.136795	-8.358572	12.797642	3.4305058	-9.3618603	-28.715572	6.9291735	-23.698578	0.000527827	1.13E-14	6.10E-05	0	4.32E+11	3.17E+09	-4.7135372	-3.3980589	4.32E+11	3.17E+09	-46.284283	-16.74366	8.4922256	4.786902	38.788399	7.1527019	30.917227	7.1225986	16.291033	5.0169935	-0.82960212	-0.81848097	-0.45778766	-0.41643015	0.11300486	0.10439644	2.7400076	2.0406981	-1.1704826	-1.3703313	-0.46408653	-0.29977974	0.026157906	0.17295158	2.7364149	2.1367977	-0.52599502	-0.42874932	-0.23169312	-0.21806337	0.22149152	0.22748029	3.0150979	2.3474839	0.12525357	0	12.165148	2.9605122	14.916709	8.4000216	5.8196797	1.1327678	0.84842765	0.3272489	1.1419178	0.3272489	-3.0876336	-1.0333688	0	0	7.9139967	4.5120902	9.6670046	3.9511769	-0.64043641	0	6.7490888	14	10.719789	14	2.0665627	1	0.64032197	0	21.702734	8.1000004	8.7885342	3.4082839	4.4518433	2.2857144	16.455555	4.929759	6.5876555	1.9419332	3.3085999	1.232622	4.0149455	0.95732629	10	3	5	4	0	0	-1.212	0.214	-3.0825901	-1.35788	7.7066617	2.9622891	-120349.63	-40231.828	-881165.44	-179540.73	-195.36797	-12.05693	-9.2977896	-9.0565796	9.2977896	9.0565796	-1.75152	-0.2687	9.2935705	3.8689115	1	0.44168156	0.2592518	0.65397364	0.74074817	16	6	3	1	5	1	1	0	3.2978964	1.1207165	-3.2978964	-1.1207165	0.10628451	0.22267117	0.1189777	0.32645026	25.592316	8.9080906	79.93119	17.061544	14.714787	17.238026	26.509127	17.238026	41.296692	12.949531	12.949531	0	17.440542	0	66.422241	36.764713	0	12.254904	0	5.6825762	0	19.249496	0	13.703812	13.566921	31.070162	13.302238	0.61724591	0.73326886	0.38393316	0.50835174	0.18057035	0.17998688	0.38275409	0.26673114	0.61606687	0.49164829	0.20218372	0.086744271	218.85225	109.4653	136.12828	75.888779	64.023468	26.86916	135.71024	39.818691	218.43419	73.395218	71.686768	12.949531	0.45454547	0.40000001	0.83333331	0.66666669	6.6955562	3.3761637	-109176.91	-36223.77	-874949.31	-174455.06	-212.30856	-16.428181	-9.0281897	-8.8336496	9.0281897	8.8336496	-1.71743	-0.29469001	5840.9595	726.82916	2462.0884	188.43179	3645.4792	538.3974	5574.3516	726.82916	2521.3723	201.24573	2872.5801	525.58344	447.00702	0	354.56247	149.284	354.56247	149.284	6	3	0	0	3.9394462	2.3104734	3	1	0.44444445	0.1	-1.08076	0.36770001	122.67597	65.794373	15.173408	5.2587838	43.268166	0	39.365837	0	6.37115	27.047791	33.57106	0	0	0	35.286369	70.572739	0	0	96.02774	2.7567475	9.6436901	3.9372301	47.724434	23.862217	135.11197	0	21.135065	0	25.777098	3.185575	5.513495	35.653934	35.286369	103.46992	54.539246	5.2587838	66.652031	0	2.97527	2.2819862	2.6710107	1.4450009	1.0529832	0	155.05	69.110001	0.40063059	0.72192812	5.8579812	4.321928	3.218976	2.2245147	9.2616816	6.3255587	354.56247	149.284	459.33908	183.82065	329	132.875	368.4462	157.33577	38.498993	13.566921	5.6825762	35.484978	175.98361	72.142067	48.280186	12.949531	98.449257	49.051899	4.3805156	3.8083701	0.050472707	0.12455545	2.7469614	3.1180155	2.2817206	2.6794379	1.8853104	1.6518432	1.0711942	0.74670166	0.61839294	0.36872867	0.36325467	0.1253714	0.21836501	0.040583614	0.10543169	0.007031963	632.5	402.75	375	235.125	288	166	235.375	137	192.875	116	149.5	97.125	86.75	68	62	40	6.745369	0.5	0.5	6.5192022	6.9462218	6.5	0.5	0.5	0.5	0.5	0.70710677	1	-2.8824227	-2.130549	-2.740257	-2.1158719	-2.7167339	-2.086416	-9.5728979	-6.4716015	-9.1600933	-6.3655396	-8.9277639	-6.1932883	1.3459841	1.1638968	388.875	115.25	523.625	127.75	473.5	99.375	245.75	43.375	127.25	21.5	70.5	9.5	36.875	3	15.875	0.625	0.4704861	0.20557229	0.30270845	0.077554747	1.9676664	0.99976277	1.9390491	0.91752177	2.2312331	0.9850108	2.6361217	1.1728066	3.0093465	1.2709842	2.9558017	1.2141224	2.0472412	0.62740135	1.9899577	0.53619069	0.60320288	0.48903179	1.4508127	1.0544099	1.81155	1.7602912	2.1157382	2.3844273	2.2063708	2.8466473	2.1661503	4.1100221	1.9928209	5.5357985	1.4679941	5.4688854	1.401382	1.2454638	541.60822	276.60376	759	344.5	1429	790.75	983.75	490.75	622.125	237.75	278.25	86.875	135.5	34.125	71.25	10.625	36.875	3	15.875	0.625	1040.125	675.5	460.125	363	148.625	138.375	32.5	43.5	8.25	12.625	0.75	1.125	0	0	376.36899	136.15399	1698	117	49	11	144	46
Riboflavin	4-aminobenzamide	No	OP	O=C1N=C2N(CC(O)C(O)C(O)CO)c3c(N=C2C(=O)N1)cc(C)c(C)c3	O=C(N)c1ccc(N)cc1	8.1208982	4.4805217	-119971.64	-40146.586	-893030.75	-179483.05	-188.34644	-10.32704	-9.1690502	-8.7868795	9.1690502	8.7868795	-1.64407	-0.032740001	52.467861	20.656343	592.59241	312.63528	592.59241	312.63528	0	1	0	1	3	0	5	0	8	1	6	6	47	18	5	2	13	3	27	10	13	6	81.63047	29.407166	1.7368186	1.6337314	17	7	0	0	0	20	8	0	4	2	6	1	0	0	0	1.8318633	2.3101141	-2.6422694	-2.2409937	-0.62805891	-0.65709436	0.63818932	0.6985597	2.6822796	2.2014573	-2.8361907	-2.4608822	-0.65420026	-0.56988186	0.53626537	0.73287308	2.5363755	2.3064835	-2.419152	-1.8985142	-0.43298697	-0.48230898	0.80107641	0.85955071	2.9013417	2.5343852	29.060141	8.3836555	5	1	0.1724138	0.1	6	6	49	18	4	1	29	10	7	2	5	1	0.1724138	0.1	39	11	0	0	19.877951	7.5604777	14.747956	5.3723497	10.300965	3.809401	11.17928	4.5604777	12.722453	4.6983771	8.2948055	2.8528416	4.6378636	2.0713673	5.6041903	2.9663265	3	0	3	0	1.1439787	1.0217936	0.81937075	0.7406894	11	6	59.136795	-5.0843997	12.797642	3.3151786	-9.3618603	-25.536432	6.9291735	-20.521086	0.000527827	7.51E-14	6.10E-05	0	4.32E+11	7.04E+09	-4.7135372	-1.4797304	4.32E+11	7.04E+09	-46.284283	-16.780739	8.4922256	4.7982702	38.788399	6.7852702	30.917227	7.3232369	16.291033	5.0153461	-0.82960212	-0.81820464	-0.45778766	-0.42756274	0.11300486	0.1055593	2.7400076	2.0364206	-1.1704826	-1.3704008	-0.46408653	-0.30048057	0.026157906	0.17859694	2.7364149	2.1343236	-0.52599502	-0.42876142	-0.23169312	-0.22719409	0.22149152	0.23269668	3.0150979	2.3429961	0.12525357	0	12.165148	2.9153798	14.916709	8.605938	5.8196797	1.2316905	0.84842765	0.29679665	1.1419178	0.29679665	-3.0876336	-1.0096807	0	0	7.9139967	4.5291176	9.6670046	3.9534633	-0.64043641	0	6.7490888	14	10.719789	14	2.0665627	1	0.64032197	0	21.702734	8.1000004	8.7885342	3.4082839	4.4518433	2.2857144	16.455555	4.929759	6.5876555	1.9419332	3.3085999	1.232622	4.0149455	0.95732629	10	3	5	4	0	0	-1.212	0.177	-3.0825901	-1.35788	7.7066617	2.9372461	-120349.63	-40234.129	-881165.44	-178776.42	-195.36797	-14.45479	-9.2977896	-9.0775003	9.2977896	9.0775003	-1.75152	-0.19419999	9.2935705	3.8689115	1	0.44168156	0.17424335	0.65397364	0.82575667	16	6	3	1	5	1	1	0	3.2978964	1.1186724	-3.2978964	-1.1186724	0.10628451	0.22303516	0.1189777	0.32704726	25.592316	8.9080906	79.93119	17.061544	14.714787	17.238026	26.509127	17.238026	41.296692	12.949531	12.949531	0	17.440542	0	66.422241	49.019615	0	0	0	5.6825762	0	19.249496	0	13.703812	13.566921	31.070162	13.302238	0.61724591	0.73326886	0.38393316	0.50835174	0.18057035	0.17998688	0.38275409	0.26673114	0.61606687	0.49164829	0.20218372	0.086744271	218.85225	109.4653	136.12828	75.888779	64.023468	26.86916	135.71024	39.818691	218.43419	73.395218	71.686768	12.949531	0.45454547	0.5	0.83333331	1	6.6955562	4.1594172	-109176.91	-36224.359	-874949.31	-173775.84	-212.30856	-17.015091	-9.0281897	-8.8759699	9.0281897	8.8759699	-1.71743	-0.28913999	5840.9595	770.76691	2462.0884	134.30101	3645.4792	636.46588	5574.3516	770.76691	2521.3723	235.88615	2872.5801	534.88074	447.00702	0	354.56247	149.284	354.56247	149.284	6	3	0	0	3.9394462	2.3792841	3	1	0.44444445	0.80000001	-1.08076	0.36770001	122.67597	65.794373	15.173408	5.2587838	43.268166	0	39.365837	0	6.37115	27.047791	33.57106	0	0	0	35.286369	70.572739	0	0	96.02774	2.7567475	9.6436901	3.9372301	47.724434	23.862217	135.11197	0	21.135065	0	25.777098	3.185575	5.513495	35.653934	35.286369	103.46992	54.539246	5.2587838	66.652031	0	2.97527	2.3901646	2.6710107	1.3323669	1.0529832	0	155.05	69.110001	0.40063059	0.72192812	5.8579812	4.321928	3.218976	2.3442218	9.2616816	6.3056221	354.56247	149.284	459.33908	183.82065	329	133.25	368.4462	157.70715	38.498993	13.566921	5.6825762	35.484978	175.98361	72.142067	48.280186	12.949531	98.449257	49.051899	4.3805156	3.2090032	0.050472707	0.14659829	2.7469614	3.1553359	2.2817206	2.8464582	1.8853104	1.7411575	1.0711942	0.72103351	0.61839294	0.32198253	0.36325467	0.10467169	0.21836501	0.037697069	0.10543169	0.011020286	632.5	401.625	375	235.625	288	167.375	235.375	135.25	192.875	111	149.5	89.875	86.75	68.5	62	42.25	6.745369	0.5	0.5	0.5	6.9462218	0.70710677	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.8824227	-2.1138227	-2.740257	-2.0892086	-2.7167339	-2.088433	-9.5728979	-6.6319566	-9.1600933	-6.5329041	-8.9277639	-6.4730902	1.3459841	1.168901	388.875	126.25	523.625	151.375	473.5	103.875	245.75	37.25	127.25	16.625	70.5	8	36.875	2.75	15.875	0.875	0.4704861	0.17176998	0.30270845	0.071164511	1.9676664	0.61077356	1.9390491	0.60461211	2.2312331	0.65250081	2.6361217	0.68821162	3.0093465	0.66166556	2.9558017	0.66872382	2.0472412	0.54130256	1.9899577	0.57792807	0.60320288	0.089084595	1.4508127	0.31494364	1.81155	0.89099669	2.1157382	1.6247994	2.2063708	2.5816176	2.1661503	4.516726	1.9928209	5.7285838	1.4679941	5.6036353	1.401382	1.2357669	541.60822	275.84085	759	340.875	1429	805.625	983.75	518.75	622.125	238.125	278.25	79.625	135.5	28.75	71.25	9.625	36.875	2.75	15.875	0.875	1040.125	679.375	460.125	367.375	148.625	134.25	32.5	42.375	8.25	12.125	0.75	1.625	0	0	376.36899	136.15399	1698	120	49	11	144	46
Riboflavin	2-methoxybenzamide	No	OP	O=C1N=C2N(CC(O)C(O)C(O)CO)c3c(N=C2C(=O)N1)cc(C)c(C)c3	O=C(N)c1c(OC)cccc1	8.1208982	2.995384	-119971.64	-46021.211	-893030.75	-220117.41	-188.34644	-52.575859	-9.1690502	-9.8292398	9.1690502	9.8292398	-1.64407	-0.22973999	52.467861	22.785137	592.59241	331.2854	592.59241	331.2854	0	1	0	1	3	0	5	0	8	2	6	6	47	20	5	1	13	3	27	11	13	7	81.63047	31.909237	1.7368186	1.5954618	17	8	0	0	0	20	9	0	4	1	6	2	0	0	0	1.8318633	2.4881821	-2.6422694	-2.2654669	-0.62805891	-0.60670066	0.63818932	0.59648627	2.6822796	2.243989	-2.8361907	-2.4597352	-0.65420026	-0.52045107	0.53626537	0.70086473	2.5363755	2.3465519	-2.419152	-1.9759095	-0.43298697	-0.42278418	0.80107641	0.77380407	2.9013417	2.5452759	29.060141	12.052863	5	2	0.1724138	0.18181819	6	6	49	20	4	1	29	11	7	2	5	2	0.1724138	0.18181819	39	13	0	0	19.877951	8.2675848	14.747956	6.203248	10.300965	4.809401	11.17928	5.5604777	12.722453	5.2532187	8.2948055	3.1825221	4.6378636	2.0773504	5.6041903	2.9831634	3	0	3	0	1.1439787	1.0205232	0.81937075	0.7401346	11	5	59.136795	9.1858606	12.797642	3.6539509	-9.3618603	-17.504257	6.9291735	-12.714058	0.000527827	7.42E-05	6.10E-05	0	4.32E+11	2.90E+11	-4.7135372	-5.1534839	4.32E+11	2.90E+11	-46.284283	-10.024281	8.4922256	4.1390438	38.788399	9.4207306	30.917227	14.10685	16.291033	4.7901993	-0.82960212	-0.81727076	-0.45778766	-0.41602466	0.11300486	0.041961316	2.7400076	2.090493	-1.1704826	-1.3703688	-0.46408653	-0.30818439	0.026157906	0.14831755	2.7364149	2.1930437	-0.52599502	-0.48356402	-0.23169312	-0.20568039	0.22149152	0.16514039	3.0150979	2.3768101	0.12525357	0.11476196	12.165148	2.8410974	14.916709	7.4527621	5.8196797	2.8699589	0.84842765	0.96922112	1.1419178	0.96922112	-3.0876336	-1.462338	0	0	7.9139967	4.470387	9.6670046	4.2481294	-0.64043641	0	6.7490888	14	10.719789	14	2.0665627	1	0.64032197	0	21.702734	9.090909	8.7885342	4.1326532	4.4518433	2.2145329	16.455555	6.1692924	6.5876555	2.6813617	3.3085999	1.3794875	4.0149455	1.5038276	10	3	5	2	0	0	-1.212	0.80299997	-3.0825901	-1.68738	7.7066617	3.8320785	-120349.63	-46155.191	-881165.44	-217576.3	-195.36797	-52.745579	-9.2977896	-9.2454205	9.2977896	9.2454205	-1.75152	-0.1874	9.2935705	4.2549458	0	0.44168156	0.4524762	0.65397364	0.65973771	16	6	3	1	5	2	1	0	3.2978964	1.178712	-3.2978964	-1.178712	0.10628451	0.2137899	0.1189777	0.31032941	25.592316	24.997658	79.93119	40.524761	14.714787	0	26.509127	17.238026	41.296692	0	12.949531	12.949531	17.440542	0	66.422241	24.509808	0	24.509808	0	5.6825762	0	19.249496	0	13.703812	13.566921	31.070162	9.1548758	0.61724591	0.78697503	0.38393316	0.42843127	0.18057035	0.1356919	0.38275409	0.21302497	0.61606687	0.57156873	0.20218372	0.077333078	218.85225	131.78006	136.12828	71.741409	64.023468	22.721796	135.71024	35.671326	218.43419	95.709976	71.686768	12.949531	0.45454547	0.40000001	0.83333331	0.66666669	6.6955562	3.1997139	-109176.91	-42331.336	-874949.31	-213919.22	-212.30856	-46.415001	-9.0281897	-9.5819902	9.0281897	9.5819902	-1.71743	-0.27965	5840.9595	748.55542	2462.0884	320.70947	3645.4792	467.61383	5574.3516	708.78748	2521.3723	284.96066	2872.5801	415.4754	447.00702	48.119312	354.56247	167.45139	354.56247	167.45139	6	3	0	0	3.9394462	2.2252886	3	1	0.44444445	0.81818181	-1.08076	0.79409999	122.67597	43.897076	15.173408	5.2587838	43.268166	0	39.365837	0	6.37115	27.047791	33.57106	35.383869	0	0	35.286369	70.572739	0	0	96.02774	5.2434282	9.6436901	4.1511898	47.724434	23.862217	135.11197	10.999887	21.135065	0	25.777098	8.4290028	5.513495	32.897186	35.286369	70.572739	54.539246	5.2587838	66.652031	35.383869	2.97527	2.0149269	2.6710107	1.5749452	1.0529832	0.68258744	155.05	52.32	0.40063059	0.68403846	5.8579812	4.4594316	3.218976	2.2482128	9.2616816	6.6247077	354.56247	167.45139	459.33908	204.23987	329	148.125	368.4462	175.71942	38.498993	16.070677	5.6825762	17.742489	175.98361	109.55946	48.280186	12.949531	98.449257	33.813168	4.3805156	4.0601296	0.050472707	0.15315774	2.7469614	2.8882437	2.2817206	2.047636	1.8853104	1.1467565	1.0711942	0.61992443	0.61839294	0.33780265	0.36325467	0.17412442	0.21836501	0.06564714	0.10543169	0.014935332	632.5	429.625	375	243.625	288	187.125	235.375	170.625	192.875	153.375	149.5	119.25	86.75	54.875	62	21.125	6.745369	6.9462218	0.5	0.5	6.9462218	6.9641943	0.5	0.5	0.5	5.6789083	0.70710677	5.8736701	-2.8824227	-2.1979072	-2.740257	-2.1844244	-2.7167339	-2.1637459	-9.5728979	-6.5606351	-9.1600933	-6.5491452	-8.9277639	-6.4149785	1.3459841	1.1639451	388.875	158.875	523.625	169.75	473.5	120.625	245.75	58.25	127.25	28	70.5	14.625	36.875	5.625	15.875	1.25	0.4704861	0.18704075	0.30270845	0.090842493	1.9676664	1.1345094	1.9390491	1.0050646	2.2312331	1.1391844	2.6361217	1.3472755	3.0093465	1.5076864	2.9558017	1.6306984	2.0472412	0.93731308	1.9899577	0.82503015	0.60320288	0.69701868	1.4508127	1.8703523	1.81155	2.5844564	2.1157382	2.8060052	2.2063708	2.9317362	2.1661503	3.2543135	1.9928209	3.5785017	1.4679941	3.3773339	1.401382	1.290599	541.60822	297.052	759	383.375	1429	716	983.75	387.75	622.125	194.875	278.25	81.125	135.5	35	71.25	15.5	36.875	5.625	15.875	1.25	1040.125	557.125	460.125	218	148.625	74.25	32.5	22.875	8.25	7	0.75	0.875	0	0	376.36899	151.16499	1698	150	49	14	144	50
Riboflavin	3-methoxybenzamide	No	OP	O=C1N=C2N(CC(O)C(O)C(O)CO)c3c(N=C2C(=O)N1)cc(C)c(C)c3	O=C(N)c1cc(OC)ccc1	8.1208982	2.4372683	-119971.64	-46021.992	-893030.75	-214664.83	-188.34644	-53.3853	-9.1690502	-9.2864799	9.1690502	9.2864799	-1.64407	-0.23553	52.467861	22.785137	592.59241	336.28265	592.59241	336.28265	0	1	0	1	3	0	5	0	8	2	6	6	47	20	5	1	13	3	27	11	13	7	81.63047	31.909237	1.7368186	1.5954618	17	8	0	0	0	20	9	0	4	1	6	2	0	0	0	1.8318633	2.3716021	-2.6422694	-2.2609313	-0.62805891	-0.6138984	0.63818932	0.58952153	2.6822796	2.2287364	-2.8361907	-2.4584732	-0.65420026	-0.53748995	0.53626537	0.68307871	2.5363755	2.3453846	-2.419152	-1.9707453	-0.43298697	-0.42037818	0.80107641	0.77024698	2.9013417	2.5346987	29.060141	12.052863	5	2	0.1724138	0.18181819	6	6	49	20	4	1	29	11	7	2	5	2	0.1724138	0.18181819	39	13	0	0	19.877951	8.2675848	14.747956	6.203248	10.300965	4.809401	11.17928	5.5604777	12.722453	5.236382	8.2948055	3.1765389	4.6378636	2.0713673	5.6041903	2.9663265	3	0	3	0	1.1439787	1.0222485	0.81937075	0.7401346	11	6	59.136795	6.3951464	12.797642	3.5340168	-9.3618603	-19.41781	6.9291735	-7.9871197	0.000527827	9.01E-05	6.10E-05	0	4.32E+11	4.57E+10	-4.7135372	-5.2762184	4.32E+11	4.57E+10	-46.284283	-12.224558	8.4922256	4.1874585	38.788399	10.522232	30.917227	6.6607008	16.291033	11.43069	-0.82960212	-0.81699502	-0.45778766	-0.43150508	0.11300486	0.04745524	2.7400076	2.0783234	-1.1704826	-1.3703276	-0.46408653	-0.34432814	0.026157906	0.14298879	2.7364149	2.1860728	-0.52599502	-0.48338237	-0.23169312	-0.20834	0.22149152	0.16043587	3.0150979	2.3665345	0.12525357	0.014320168	12.165148	2.9072011	14.916709	7.5155182	5.8196797	2.940567	0.84842765	0.92007327	1.1419178	0.92007327	-3.0876336	-1.4282674	0	0	7.9139967	4.4551148	9.6670046	4.2460785	-0.64043641	0	6.7490888	14	10.719789	14	2.0665627	1	0.64032197	0	21.702734	9.090909	8.7885342	4.1326532	4.4518433	2.5	16.455555	6.1692924	6.5876555	2.6813617	3.3085999	1.557312	4.0149455	1.5038276	10	3	5	2	0	0	-1.212	0.84200001	-3.0825901	-1.68738	7.7066617	2.4007616	-120349.63	-46150.121	-881165.44	-213193.36	-195.36797	-47.803028	-9.2977896	-9.1571102	9.2977896	9.1571102	-1.75152	-0.40705001	9.2935705	4.2512074	0	0.44168156	0.29971701	0.65397364	0.70388353	16	6	3	1	5	2	1	0	3.2978964	1.1404934	-3.2978964	-1.1404934	0.10628451	0.21883751	0.1189777	0.3207891	25.592316	27.206198	79.93119	38.316223	14.714787	0	26.509127	17.238026	41.296692	12.949531	12.949531	0	17.440542	0	66.422241	36.764713	0	12.254904	0	5.6825762	0	19.249496	0	13.703812	13.566921	31.070162	9.1548758	0.61724591	0.78697503	0.38393316	0.42843127	0.18057035	0.1356919	0.38275409	0.21302497	0.61606687	0.57156873	0.20218372	0.077333078	218.85225	131.78006	136.12828	71.741409	64.023468	22.721796	135.71024	35.671326	218.43419	95.709976	71.686768	12.949531	0.45454547	0.5	0.83333331	1	6.6955562	2.4602141	-109176.91	-42333.41	-874949.31	-209065.2	-212.30856	-52.27676	-9.0281897	-9.3828201	9.0281897	9.3828201	-1.71743	-0.35644999	5840.9595	902.12683	2462.0884	269.89685	3645.4792	633.85114	5574.3516	900.50568	2521.3723	277.06885	2872.5801	623.40216	447.00702	1.6558236	354.56247	167.45139	354.56247	167.45139	6	3	0	0	3.9394462	2.442914	3	1	0.44444445	0.18181819	-1.08076	0.79409999	122.67597	43.897076	15.173408	5.2587838	43.268166	0	39.365837	0	6.37115	27.047791	33.57106	35.383869	0	0	35.286369	70.572739	0	0	96.02774	5.2434282	9.6436901	4.1511898	47.724434	23.862217	135.11197	10.999887	21.135065	0	25.777098	8.4290028	5.513495	32.897186	35.286369	70.572739	54.539246	5.2587838	66.652031	35.383869	2.97527	2.3334084	2.6710107	1.5964022	1.0529832	0.27923176	155.05	52.32	0.40063059	0.68403846	5.8579812	4.4594316	3.218976	2.4086046	9.2616816	6.6027679	354.56247	167.45139	459.33908	204.23987	329	147.875	368.4462	170.41339	38.498993	16.070677	5.6825762	17.742489	175.98361	109.55946	48.280186	12.949531	98.449257	33.813168	4.3805156	5.0051484	0.050472707	0.19775978	2.7469614	2.941407	2.2817206	2.2728724	1.8853104	1.3862908	1.0711942	0.56084126	0.61839294	0.23217136	0.36325467	0.092002586	0.21836501	0.033553623	0.10543169	0.005790888	632.5	439	375	256.125	288	193.125	235.375	163	192.875	131.375	149.5	98.25	86.75	57.875	62	33	6.745369	6.5	0.5	6.5192022	6.9462218	0.5	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.8824227	-2.1421161	-2.740257	-2.1287825	-2.7167339	-2.1233294	-9.5728979	-6.4073396	-9.1600933	-6.3706994	-8.9277639	-6.1575761	1.3459841	1.1720406	388.875	153.5	523.625	192.25	473.5	135.25	245.75	47.125	127.25	17.75	70.5	7.125	36.875	2.875	15.875	0.625	0.4704861	0.1223301	0.30270845	0.048312884	1.9676664	0.6557731	1.9390491	0.57908589	2.2312331	0.65317345	2.6361217	0.77698535	3.0093465	0.94503182	2.9558017	0.96026289	2.0472412	0.76151299	1.9899577	0.48754361	0.60320288	0.68025154	1.4508127	1.3320113	1.81155	2.0154154	2.1157382	2.9007404	2.2063708	4.3531113	2.1661503	5.1898084	1.9928209	5.6365938	1.4679941	5.6027002	1.401382	1.2812666	541.60822	298.92297	759	383	1429	743.25	983.75	430.375	622.125	202.875	278.25	67	135.5	23.625	71.25	7.875	36.875	2.875	15.875	0.625	1040.125	589.75	460.125	238.125	148.625	67.625	32.5	19.875	8.25	5.875	0.75	0.75	0	0	376.36899	151.16499	1698	156	49	13	144	50
Riboflavin	4-methoxybenzamide	No	OP	O=C1N=C2N(CC(O)C(O)C(O)CO)c3c(N=C2C(=O)N1)cc(C)c(C)c3	O=C(N)c1ccc(OC)cc1	8.1208982	2.7908022	-119971.64	-46022.719	-893030.75	-212638.92	-188.34644	-54.113819	-9.1690502	-9.3162498	9.1690502	9.3162498	-1.64407	-0.16508999	52.467861	22.785137	592.59241	335.47723	592.59241	335.47723	0	1	0	1	3	0	5	0	8	2	6	6	47	20	5	1	13	3	27	11	13	7	81.63047	31.909237	1.7368186	1.5954618	17	8	0	0	0	20	9	0	4	1	6	2	0	0	0	1.8318633	2.2813592	-2.6422694	-2.259567	-0.62805891	-0.60869431	0.63818932	0.61790943	2.6822796	2.2241788	-2.8361907	-2.4582722	-0.65420026	-0.52005011	0.53626537	0.67466301	2.5363755	2.3450496	-2.419152	-1.9693396	-0.43298697	-0.4403376	0.80107641	0.78541851	2.9013417	2.5315619	29.060141	12.052863	5	2	0.1724138	0.18181819	6	6	49	20	4	1	29	11	7	2	5	2	0.1724138	0.18181819	39	13	0	0	19.877951	8.2675848	14.747956	6.203248	10.300965	4.809401	11.17928	5.5604777	12.722453	5.236382	8.2948055	3.1765389	4.6378636	2.0713673	5.6041903	2.9663265	3	0	3	0	1.1439787	1.0443177	0.81937075	0.7401346	11	7	59.136795	11.421377	12.797642	3.6022806	-9.3618603	-15.469931	6.9291735	-4.0764575	0.000527827	3.76E-14	6.10E-05	0	4.32E+11	3.32E+09	-4.7135372	-5.5599508	4.32E+11	3.32E+09	-46.284283	-11.852871	8.4922256	4.2032394	38.788399	10.610707	30.917227	7.6923141	16.291033	11.393473	-0.82960212	-0.81698471	-0.45778766	-0.42801765	0.11300486	0.055204235	2.7400076	2.0724409	-1.1704826	-1.3703341	-0.46408653	-0.3240791	0.026157906	0.14551947	2.7364149	2.1824493	-0.52599502	-0.48338148	-0.23169312	-0.20907372	0.22149152	0.16667524	3.0150979	2.3612549	0.12525357	0.010801971	12.165148	2.8965302	14.916709	7.5536389	5.8196797	3.0559096	0.84842765	0.91999841	1.1419178	0.91999841	-3.0876336	-1.4228939	0	0	7.9139967	4.4672742	9.6670046	4.2477112	-0.64043641	0	6.7490888	14	10.719789	14	2.0665627	1	0.64032197	0	21.702734	9.090909	8.7885342	4.1326532	4.4518433	2.5	16.455555	6.1692924	6.5876555	2.6813617	3.3085999	1.557312	4.0149455	1.5038276	10	3	5	2	0	0	-1.212	0.80500001	-3.0825901	-1.68738	7.7066617	2.9642148	-120349.63	-46151.426	-881165.44	-211369.16	-195.36797	-49.903641	-9.2977896	-9.2033005	9.2977896	9.2033005	-1.75152	-0.37575999	9.2935705	4.2512074	0	0.44168156	0.14604449	0.65397364	0.85708708	16	6	3	1	5	2	1	0	3.2978964	1.1375433	-3.2978964	-1.1375433	0.10628451	0.21933587	0.1189777	0.32162181	25.592316	27.206198	79.93119	38.316223	14.714787	0	26.509127	17.238026	41.296692	12.949531	12.949531	0	17.440542	0	66.422241	49.019615	0	0	0	5.6825762	0	19.249496	0	13.703812	13.566921	31.070162	9.1548758	0.61724591	0.78697503	0.38393316	0.42843127	0.18057035	0.1356919	0.38275409	0.21302497	0.61606687	0.57156873	0.20218372	0.077333078	218.85225	131.78006	136.12828	71.741409	64.023468	22.721796	135.71024	35.671326	218.43419	95.709976	71.686768	12.949531	0.45454547	0.42857143	0.83333331	0.75	6.6955562	2.9696717	-109176.91	-42333.941	-874949.31	-207259.55	-212.30856	-52.806019	-9.0281897	-9.3819904	9.0281897	9.3819904	-1.71743	-0.28814	5840.9595	1021.5976	2462.0884	148.96545	3645.4792	874.22925	5574.3516	1020.0005	2521.3723	240.87384	2872.5801	779.1087	447.00702	1.6150984	354.56247	167.45139	354.56247	167.45139	6	4	0	0	3.9394462	2.5996466	3	1	0.44444445	0.81818181	-1.08076	0.79409999	122.67597	43.897076	15.173408	5.2587838	43.268166	0	39.365837	0	6.37115	27.047791	33.57106	35.383869	0	0	35.286369	70.572739	0	0	96.02774	5.2434282	9.6436901	4.1511898	47.724434	23.862217	135.11197	10.999887	21.135065	0	25.777098	8.4290028	5.513495	32.897186	35.286369	70.572739	54.539246	5.2587838	66.652031	35.383869	2.97527	2.6823459	2.6710107	1.248961	1.0529832	0.27878299	155.05	52.32	0.40063059	0.68403846	5.8579812	4.4594316	3.218976	2.5410447	9.2616816	6.5738969	354.56247	167.45139	459.33908	204.23987	329	144.75	368.4462	171.24382	38.498993	16.070677	5.6825762	17.742489	175.98361	109.55946	48.280186	12.949531	98.449257	33.813168	4.3805156	5.7777185	0.050472707	0.19744363	2.7469614	2.9825158	2.2817206	2.3541722	1.8853104	1.4364007	1.0711942	0.55877298	0.61839294	0.23032868	0.36325467	0.086978264	0.21836501	0.033950612	0.10543169	0.004726995	632.5	443.375	375	259.25	288	192.75	235.375	160.75	192.875	135.75	149.5	101.875	86.75	65.5	62	39.625	6.745369	0.5	0.5	0.5	6.9462218	0.70710677	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.8824227	-2.1104138	-2.740257	-2.1099284	-2.7167339	-2.0933106	-9.5728979	-6.4074283	-9.1600933	-6.3240848	-8.9277639	-6.3221684	1.3459841	1.1757103	388.875	168.875	523.625	204.875	473.5	141	245.75	45.5	127.25	17.125	70.5	7.875	36.875	2.5	15.875	0.5	0.4704861	0.11997406	0.30270845	0.052099533	1.9676664	0.69625354	1.9390491	0.69731128	2.2312331	0.99574584	2.6361217	1.2582181	3.0093465	1.4440287	2.9558017	0.87712914	2.0472412	0.088403128	1.9899577	0.41167235	0.60320288	0.82210129	1.4508127	1.6333593	1.81155	2.3517029	2.1157382	3.4187515	2.2063708	4.7999978	2.1661503	5.8536463	1.9928209	6.1035085	1.4679941	6.0469999	1.401382	1.2733648	541.60822	298.0293	759	379.5	1429	765.625	983.75	449.875	622.125	206.625	278.25	65.5	135.5	23.125	71.25	8.375	36.875	2.5	15.875	0.5	1040.125	596.75	460.125	245	148.625	65.625	32.5	20	8.25	6	0.75	0.5	0	0	376.36899	151.16499	1698	162	49	13	144	50
Riboflavin	2-methylbenzamide	No	OP	O=C1N=C2N(CC(O)C(O)C(O)CO)c3c(N=C2C(=O)N1)cc(C)c(C)c3	O=C(N)c1c(C)cccc1	8.1208982	3.3556333	-119971.64	-38641.793	-893030.75	-181376.33	-188.34644	-22.184971	-9.1690502	-9.5841103	9.1690502	9.5841103	-1.64407	-0.076520003	52.467861	21.983137	592.59241	316.92264	592.59241	316.92264	0	1	0	1	3	0	5	0	8	1	6	6	47	19	5	1	13	2	27	10	13	7	81.63047	28.181297	1.7368186	1.4832262	17	8	0	0	0	20	9	0	4	1	6	1	0	0	0	1.8318633	2.4522195	-2.6422694	-2.2949464	-0.62805891	-0.52643955	0.63818932	0.58827847	2.6822796	2.2725887	-2.8361907	-2.4642794	-0.65420026	-0.42567736	0.53626537	0.6819995	2.5363755	2.3768928	-2.419152	-2.0001154	-0.43298697	-0.3971394	0.80107641	0.72206765	2.9013417	2.5794847	29.060141	10.136863	5	1	0.1724138	0.1	6	6	49	19	4	1	29	10	7	2	5	1	0.1724138	0.1	39	12	0	0	19.877951	7.5604777	14.747956	5.7949996	10.300965	4.809401	11.17928	5.5604777	12.722453	4.7152143	8.2948055	3.0701497	4.6378636	2.5773504	5.6041903	3.5605135	3	0	3	0	1.1439787	0.98571372	0.81937075	0.6982491	11	5	59.136795	9.7442207	12.797642	2.2760367	-9.3618603	-11.468521	6.9291735	-3.2829742	0.000527827	0.000135167	6.10E-05	0	4.32E+11	2.68E+11	-4.7135372	-2.0331864	4.32E+11	2.68E+11	-46.284283	-11.72131	8.4922256	4.0835924	38.788399	6.7316403	30.917227	6.6674309	16.291033	8.1855469	-0.82960212	-0.81704086	-0.45778766	-0.34146017	0.11300486	0.060865533	2.7400076	2.103482	-1.1704826	-1.3703308	-0.46408653	-0.22331063	0.026157906	0.1405925	2.7364149	2.1954825	-0.52599502	-0.4791854	-0.23169312	-0.18358403	0.22149152	0.16048983	3.0150979	2.3959639	0.12525357	0.041193821	12.165148	1.9822016	14.916709	6.4323268	5.8196797	1.8845091	0.84842765	1.4805064	1.1419178	1.4805064	-3.0876336	-1.6933185	0	0	7.9139967	4.2678919	9.6670046	4.040843	-0.64043641	0	6.7490888	14	10.719789	14	2.0665627	1	0.64032197	0	21.702734	8.1000004	8.7885342	3.4082839	4.4518433	1.9911112	16.455555	5.2554688	6.5876555	2.0894046	3.3085999	1.1643749	4.0149455	1.09808	10	2	5	2	0	0	-1.212	1.145	-3.0825901	-2.11092	7.7066617	3.5351949	-120349.63	-38732.316	-881165.44	-180127.56	-195.36797	-20.58934	-9.2977896	-9.59478	9.2977896	9.59478	-1.75152	-0.18227001	9.2935705	4.0626645	0	0.44168156	0.35455284	0.65397364	0.68002295	16	6	3	1	5	1	1	0	3.2978964	0.94060105	-3.2978964	-0.94060105	0.10628451	0.26552799	0.1189777	0.38895503	25.592316	15.004698	79.93119	17.061544	14.714787	0	26.509127	17.238026	41.296692	12.949531	12.949531	0	17.440542	0	66.422241	33.211121	0	36.764713	0	5.6825762	0	19.249496	0	13.703812	13.566921	31.070162	6.6511192	0.61724591	0.78243309	0.38393316	0.59163827	0.18057035	0.13262282	0.38275409	0.21756692	0.61606687	0.40836176	0.20218372	0.084944107	218.85225	119.2801	136.12828	90.193871	64.023468	20.21804	135.71024	33.167572	218.43419	62.253799	71.686768	12.949531	0.45454547	0.40000001	0.83333331	0.66666669	6.6955562	3.375421	-109176.91	-35571.645	-874949.31	-176212.33	-212.30856	-22.473249	-9.0281897	-9.6924801	9.0281897	9.6924801	-1.71743	-0.080159999	5840.9595	640.38373	2462.0884	223.19135	3645.4792	428.07513	5574.3516	629.50098	2521.3723	270.05072	2872.5801	357.47525	447.00702	12.857742	354.56247	152.44768	354.56247	152.44768	6	3	0	0	3.9394462	2.1766391	3	1	0.44444445	0.1	-1.08076	1.09392	122.67597	32.897186	15.173408	5.2587838	43.268166	0	39.365837	0	6.37115	30.233366	33.57106	0	0	0	35.286369	70.572739	0	0	96.02774	33.326015	9.6436901	3.9696901	47.724434	23.862217	135.11197	0	21.135065	0	25.777098	6.37115	5.513495	32.897186	35.286369	70.572739	54.539246	5.2587838	66.652031	33.326015	2.97527	1.934359	2.6710107	1.6966461	1.0529832	0.39260253	155.05	43.09	0.40063059	0.72192812	5.8579812	4.321928	3.218976	2.1508632	9.2616816	6.3392239	354.56247	152.44768	459.33908	193.57848	329	137.125	368.4462	161.5265	38.498993	13.566921	5.6825762	17.742489	175.98361	97.059509	48.280186	12.949531	98.449257	31.30941	4.3805156	5.5076456	0.050472707	0.24896024	2.7469614	2.9334712	2.2817206	2.1369221	1.8853104	1.086759	1.0711942	0.48707041	0.61839294	0.22500554	0.36325467	0.093774132	0.21836501	0.036886763	0.10543169	0.007750335	632.5	443.75	375	248.5	288	188.625	235.375	166.875	192.875	143.125	149.5	116.875	86.75	61.25	62	27.125	6.745369	0.5	0.5	0.5	6.9462218	0.70710677	0.5	0.70710677	0.5	0.5	0.70710677	0.5	-2.8824227	-2.1767681	-2.740257	-2.1647606	-2.7167339	-2.1616585	-9.5728979	-6.4895892	-9.1600933	-6.4377151	-8.9277639	-6.4141817	1.3459841	1.1453627	388.875	130.75	523.625	146.5	473.5	86.625	245.75	33.875	127.25	14.375	70.5	6.375	36.875	2.75	15.875	0.5	0.4704861	0.11398277	0.30270845	0.046441946	1.9676664	1.0956171	1.9390491	0.9639799	2.2312331	1.0772038	2.6361217	1.3586004	3.0093465	1.5964013	2.9558017	1.5651569	2.0472412	0.63523316	1.9899577	0.51671469	0.60320288	0.77928686	1.4508127	2.1253989	1.81155	3.1520483	2.1157382	3.8580523	2.2063708	4.4489665	2.1661503	5.0633683	1.9928209	5.224546	1.4679941	5.0328765	1.401382	1.2822367	541.60822	279.39459	759	358.25	1429	679.625	983.75	359.25	622.125	157.5	278.25	56	135.5	21.5	71.25	7.75	36.875	2.75	15.875	0.5	1040.125	548.875	460.125	212.75	148.625	70.875	32.5	22.125	8.25	7.125	0.75	1.375	0	0	376.36899	135.166	1698	114	49	12	144	46
Riboflavin	3-methylbenzamide	No	OP	O=C1N=C2N(CC(O)C(O)C(O)CO)c3c(N=C2C(=O)N1)cc(C)c(C)c3	O=C(N)c1cc(C)ccc1	8.1208982	3.3975573	-119971.64	-38642.844	-893030.75	-178162.97	-188.34644	-23.237789	-9.1690502	-9.6496096	9.1690502	9.6496096	-1.64407	-0.17439	52.467861	21.983137	592.59241	320.50458	592.59241	320.50458	0	1	0	1	3	0	5	0	8	1	6	6	47	19	5	1	13	2	27	10	13	7	81.63047	28.181297	1.7368186	1.4832262	17	8	0	0	0	20	9	0	4	1	6	1	0	0	0	1.8318633	2.3725212	-2.6422694	-2.2890062	-0.62805891	-0.57894164	0.63818932	0.6277042	2.6822796	2.2538128	-2.8361907	-2.459646	-0.65420026	-0.47437739	0.53626537	0.69100052	2.5363755	2.3759024	-2.419152	-1.992982	-0.43298697	-0.43203786	0.80107641	0.77357233	2.9013417	2.564034	29.060141	10.136863	5	1	0.1724138	0.1	6	6	49	19	4	1	29	10	7	2	5	1	0.1724138	0.1	39	12	0	0	19.877951	7.5604777	14.747956	5.7949996	10.300965	4.809401	11.17928	5.5604777	12.722453	4.6983771	8.2948055	3.0641665	4.6378636	2.5713673	5.6041903	3.5436769	3	0	3	0	1.1439787	0.96289223	0.81937075	0.6982491	11	5	59.136795	1.9848717	12.797642	2.1835983	-9.3618603	-15.04337	6.9291735	-9.5909004	0.000527827	6.37E-15	6.10E-05	0	4.32E+11	6.33E+11	-4.7135372	-3.3202224	4.32E+11	6.33E+11	-46.284283	-12.476346	8.4922256	3.9855051	38.788399	5.2123423	30.917227	5.4066691	16.291033	5.4524698	-0.82960212	-0.81707257	-0.45778766	-0.36714935	0.11300486	0.069303557	2.7400076	2.090143	-1.1704826	-1.3703432	-0.46408653	-0.24521233	0.026157906	0.1510638	2.7364149	2.1883729	-0.52599502	-0.47907156	-0.23169312	-0.20004645	0.22149152	0.17579947	3.0150979	2.3837216	0.12525357	0.015019448	12.165148	1.9816669	14.916709	6.4235063	5.8196797	1.8736858	0.84842765	1.4830941	1.1419178	1.4830941	-3.0876336	-1.6928421	0	0	7.9139967	4.2678924	9.6670046	4.040843	-0.64043641	0	6.7490888	14	10.719789	14	2.0665627	1	0.64032197	0	21.702734	8.1000004	8.7885342	3.4082839	4.4518433	2.2857144	16.455555	5.2554688	6.5876555	2.0894046	3.3085999	1.336655	4.0149455	1.09808	10	2	5	2	0	0	-1.212	1.184	-3.0825901	-2.11092	7.7066617	3.4425669	-120349.63	-38729.516	-881165.44	-177262.45	-195.36797	-17.79425	-9.2977896	-9.6228704	9.2977896	9.6228704	-1.75152	-0.39816001	9.2935705	4.0589261	0	0.44168156	0.26342458	0.65397364	0.74091768	16	6	3	1	5	1	1	0	3.2978964	0.93862975	-3.2978964	-0.93862975	0.10628451	0.26582408	0.1189777	0.38977951	25.592316	15.004698	79.93119	17.061544	14.714787	0	26.509127	17.238026	41.296692	12.949531	12.949531	0	17.440542	0	66.422241	45.466026	0	24.509808	0	5.6825762	0	19.249496	0	13.703812	13.566921	31.070162	6.6511192	0.61724591	0.78243309	0.38393316	0.59163827	0.18057035	0.13262282	0.38275409	0.21756692	0.61606687	0.40836176	0.20218372	0.084944107	218.85225	119.2801	136.12828	90.193871	64.023468	20.21804	135.71024	33.167572	218.43419	62.253799	71.686768	12.949531	0.45454547	0.40000001	0.83333331	0.66666669	6.6955562	3.3851993	-109176.91	-35572.828	-874949.31	-173424.64	-212.30856	-23.6556	-9.0281897	-9.6903696	9.0281897	9.6903696	-1.71743	-0.31608999	5840.9595	729.42969	2462.0884	191.73344	3645.4792	539.27649	5574.3516	727.84949	2521.3723	213.15866	2872.5801	514.69073	447.00702	1.5803201	354.56247	152.44768	354.56247	152.44768	6	3	0	0	3.9394462	2.3230469	3	1	0.44444445	0.1	-1.08076	1.09392	122.67597	32.897186	15.173408	5.2587838	43.268166	0	39.365837	0	6.37115	30.233366	33.57106	0	0	0	35.286369	70.572739	0	0	96.02774	33.326015	9.6436901	3.9696901	47.724434	23.862217	135.11197	0	21.135065	0	25.777098	6.37115	5.513495	32.897186	35.286369	70.572739	54.539246	5.2587838	66.652031	33.326015	2.97527	2.343612	2.6710107	1.432463	1.0529832	0.28721869	155.05	43.09	0.40063059	0.72192812	5.8579812	4.321928	3.218976	2.2245147	9.2616816	6.3255587	354.56247	152.44768	459.33908	193.57848	329	140.375	368.4462	162.81767	38.498993	13.566921	5.6825762	17.742489	175.98361	97.059509	48.280186	12.949531	98.449257	31.30941	4.3805156	5.8931985	0.050472707	0.22512236	2.7469614	2.9285431	2.2817206	2.0772357	1.8853104	1.1664014	1.0711942	0.48307699	0.61839294	0.22631633	0.36325467	0.091122448	0.21836501	0.037723511	0.10543169	0.002318737	632.5	439.625	375	255.25	288	194	235.375	170.875	192.875	147	149.5	104	86.75	58.375	62	31.875	6.745369	6.5	0.5	0.5	6.9462218	6.5192022	0.5	0.5	0.5	0.5	0.70710677	1	-2.8824227	-2.0950401	-2.740257	-2.0781298	-2.7167339	-2.0758641	-9.5728979	-6.4584117	-9.1600933	-6.4049492	-8.9277639	-5.9722304	1.3459841	1.1572834	388.875	135.125	523.625	145.375	473.5	101.75	245.75	38.5	127.25	16.25	70.5	7.25	36.875	3	15.875	0.25	0.4704861	0.11340206	0.30270845	0.045354791	1.9676664	1.1332322	1.9390491	1.0308877	2.2312331	1.256081	2.6361217	1.5414611	3.0093465	1.802081	2.9558017	1.5866282	2.0472412	0.74815756	1.9899577	0.46073383	0.60320288	0.91160041	1.4508127	2.3083344	1.81155	3.3034763	2.1157382	4.1188235	2.2063708	4.6437812	2.1661503	5.2100401	1.9928209	5.532908	1.4679941	5.4720721	1.401382	1.2791324	541.60822	286.81549	759	366.875	1429	691.75	983.75	368.375	622.125	167.5	278.25	57.375	135.5	22	71.25	7.75	36.875	3	15.875	0.25	1040.125	556.625	460.125	223	148.625	65.75	32.5	18.875	8.25	5.75	0.75	0.5	0	0	376.36899	135.166	1698	117	49	11	144	46
Riboflavin	4-methylbenzamide	No	OP	O=C1N=C2N(CC(O)C(O)C(O)CO)c3c(N=C2C(=O)N1)cc(C)c(C)c3	O=C(N)c1ccc(C)cc1	8.1208982	3.805017	-119971.64	-38643.016	-893030.75	-177404.09	-188.34644	-23.245331	-9.1690502	-9.65347	9.1690502	9.65347	-1.64407	-0.21768001	52.467861	21.983137	592.59241	321.11249	592.59241	321.11249	0	1	0	1	3	0	5	0	8	1	6	6	47	19	5	1	13	2	27	10	13	7	81.63047	28.181297	1.7368186	1.4832262	17	8	0	0	0	20	9	0	4	1	6	1	0	0	0	1.8318633	2.3101141	-2.6422694	-2.2873402	-0.62805891	-0.64700824	0.63818932	0.69764048	2.6822796	2.2483799	-2.8361907	-2.4589057	-0.65420026	-0.53807992	0.53626537	0.69487619	2.5363755	2.3756328	-2.419152	-1.9910978	-0.43298697	-0.47558349	0.80107641	0.85431087	2.9013417	2.5595021	29.060141	10.136863	5	1	0.1724138	0.1	6	6	49	19	4	1	29	10	7	2	5	1	0.1724138	0.1	39	12	0	0	19.877951	7.5604777	14.747956	5.7949996	10.300965	4.809401	11.17928	5.5604777	12.722453	4.6983771	8.2948055	3.0641665	4.6378636	2.5713673	5.6041903	3.5436769	3	0	3	0	1.1439787	0.96289223	0.81937075	0.6982491	11	6	59.136795	1.7620943	12.797642	2.2089384	-9.3618603	-15.279956	6.9291735	-9.8216419	0.000527827	4.26E-14	6.10E-05	0	4.32E+11	3.92E+09	-4.7135372	-1.7270333	4.32E+11	3.92E+09	-46.284283	-12.511865	8.4922256	3.9617312	38.788399	5.1879759	30.917227	5.4130669	16.291033	5.4583135	-0.82960212	-0.8170014	-0.45778766	-0.38691753	0.11300486	0.080421023	2.7400076	2.0835216	-1.1704826	-1.3703294	-0.46408653	-0.26386139	0.026157906	0.16445385	2.7364149	2.1845284	-0.52599502	-0.47882202	-0.23169312	-0.21605732	0.22149152	0.19305076	3.0150979	2.3775785	0.12525357	0.013499177	12.165148	1.9816463	14.916709	6.4246197	5.8196797	1.8747274	0.84842765	1.4827996	1.1419178	1.4827996	-3.0876336	-1.6924021	0	0	7.9139967	4.2678924	9.6670046	4.040843	-0.64043641	0	6.7490888	14	10.719789	14	2.0665627	1	0.64032197	0	21.702734	8.1000004	8.7885342	3.4082839	4.4518433	2.2857144	16.455555	5.2554688	6.5876555	2.0894046	3.3085999	1.336655	4.0149455	1.09808	10	2	5	2	0	0	-1.212	1.147	-3.0825901	-2.11092	7.7066617	3.4966872	-120349.63	-38729.77	-881165.44	-176482.55	-195.36797	-18.04668	-9.2977896	-9.6500702	9.2977896	9.6500702	-1.75152	-0.46908	9.2935705	4.0589261	0	0.44168156	0.17617375	0.65397364	0.82792163	16	6	3	1	5	1	1	0	3.2978964	0.93841612	-3.2978964	-0.93841612	0.10628451	0.26587591	0.1189777	0.38986835	25.592316	15.004698	79.93119	17.061544	14.714787	0	26.509127	17.238026	41.296692	12.949531	12.949531	0	17.440542	0	66.422241	43.257484	0	26.718348	0	5.6825762	0	19.249496	0	13.703812	13.566921	31.070162	6.6511192	0.61724591	0.78243309	0.38393316	0.59163827	0.18057035	0.13262282	0.38275409	0.21756692	0.61606687	0.40836176	0.20218372	0.084944107	218.85225	119.2801	136.12828	90.193871	64.023468	20.21804	135.71024	33.167572	218.43419	62.253799	71.686768	12.949531	0.45454547	0.5	0.83333331	1	6.6955562	3.7616386	-109176.91	-35572.949	-874949.31	-172734.45	-212.30856	-23.77895	-9.0281897	-9.6449203	9.0281897	9.6449203	-1.71743	-0.34959999	5840.9595	773.29382	2462.0884	135.95567	3645.4792	638.9184	5574.3516	771.71356	2521.3723	253.41277	2872.5801	518.30072	447.00702	1.5803201	354.56247	152.44768	354.56247	152.44768	6	3	0	0	3.9394462	2.3918753	3	1	0.44444445	0.1	-1.08076	1.09392	122.67597	32.897186	15.173408	5.2587838	43.268166	0	39.365837	0	6.37115	30.233366	33.57106	0	0	0	35.286369	70.572739	0	0	96.02774	33.326015	9.6436901	3.9696901	47.724434	23.862217	135.11197	0	21.135065	0	25.777098	6.37115	5.513495	32.897186	35.286369	70.572739	54.539246	5.2587838	66.652031	33.326015	2.97527	2.4720409	2.6710107	1.3010706	1.0529832	0.28721645	155.05	43.09	0.40063059	0.72192812	5.8579812	4.321928	3.218976	2.3442218	9.2616816	6.3056221	354.56247	152.44768	459.33908	193.57848	329	140.375	368.4462	162.1768	38.498993	13.566921	5.6825762	17.742489	175.98361	97.059509	48.280186	12.949531	98.449257	31.30941	4.3805156	6.2479401	0.050472707	0.23329835	2.7469614	2.9396281	2.2817206	2.1289504	1.8853104	1.164983	1.0711942	0.48218927	0.61839294	0.22758242	0.36325467	0.094376348	0.21836501	0.038869463	0.10543169	0.003747573	632.5	446.5	375	259.75	288	195.75	235.375	173.25	192.875	152.875	149.5	114.625	86.75	67.75	62	36	6.745369	2.0615528	0.5	0.5	6.9462218	1.5811388	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.8824227	-2.0697124	-2.740257	-2.0691376	-2.7167339	-2.0578001	-9.5728979	-6.3207417	-9.1600933	-6.2385993	-8.9277639	-5.9944386	1.3459841	1.162964	388.875	143.25	523.625	150.625	473.5	99.875	245.75	36.75	127.25	16.125	70.5	8	36.875	3.25	15.875	0.25	0.4704861	0.11302682	0.30270845	0.05050505	1.9676664	1.1418591	1.9390491	1.1099908	2.2312331	1.4421363	2.6361217	1.7202605	3.0093465	1.9524918	2.9558017	1.4032946	2.0472412	0.52573556	1.9899577	0.54823792	0.60320288	0.93121225	1.4508127	2.3865438	1.81155	3.502857	2.1157382	4.3332839	2.2063708	4.8114443	2.1661503	5.4735327	1.9928209	5.5899043	1.4679941	5.3257923	1.401382	1.26926	541.60822	286.58432	759	363.75	1429	701.375	983.75	377.625	622.125	166.125	278.25	56.375	135.5	22.125	71.25	8.75	36.875	3.25	15.875	0.25	1040.125	558.125	460.125	227	148.625	66.25	32.5	19.625	8.25	6	0.75	0.75	0	0	376.36899	135.166	1698	120	49	11	144	46
Paracetamol	"1,2-bis-4-pyridyl-ethane"	Yes	Pa TS	O=C(Nc1ccc(O)cc1)C	C(Cc1ccncc1)c1ccncc1	2.6221473	0.006082763	-46027.703	-48769.27	-211907.94	-269244.69	-59.09457	54.85321	-8.4655199	-10.02016	8.4655199	10.02016	0.25455999	-0.01902	22.785137	31.321516	342.47772	408.23474	342.47772	408.23474	1	1	1	1	0	0	0	0	2	2	6	12	20	26	2	0	4	2	11	14	7	12	31.909237	34.172333	1.5954618	1.3143204	8	12	0	0	0	9	12	0	1	2	2	0	0	0	0	2.2054572	1.6127447	-2.2998581	-2.4616861	-0.61590123	-0.62351507	0.62525588	0.72050589	2.2784643	2.4251778	-2.3489609	-2.4063599	-0.55154735	-0.53807992	0.67019856	0.80591482	2.3865898	2.4908464	-1.9821142	-2.1943829	-0.44730929	-0.49986199	0.78438872	0.85431087	2.5906546	2.699939	11.456863	15.758484	1	3	0.090909094	0.2	6	12	20	27	1	0	11	15	2	3	2	3	0.18181819	0.2	13	15	0	0	8.2675848	9.6399822	6.1648631	7.927443	4.809401	7.0330157	5.5604777	8.2257681	5.1815405	6.9494896	3.2490981	4.7279363	2.3213673	3.6951406	3.2103434	4.9494896	0	0	0	0	1.0283333	0.93051511	0.74203622	0.67106646	7	9	-13.880193	20.351707	5.5964031	5.7641325	-42.233067	-2.3407717	-31.804945	4.7765789	0.000179171	0.00019698	0	0	2.58E+11	3.47E+11	-3.8982153	-1.6754962	2.58E+11	3.47E+11	-16.360397	-13.955813	3.7313185	8.0799065	10.004702	7.4417591	8.5968523	1.7308931	10.428119	7.1173506	-0.81409049	-0.76855087	-0.45780459	-0.35806134	0.082701199	0.095838927	2.0724747	2.2872593	-0.99736053	-0.74905616	-0.31261334	-0.26386139	0.12389528	0.16445385	2.2220063	2.3880432	-0.46823248	-0.50632656	-0.23143777	-0.21605732	0.20670979	0.19305076	2.373507	2.5641932	0.025435461	0.034576222	2.8072677	4.1832666	7.0392466	3.9053054	2.7336121	3.9053054	1.0882716	2.8123059	1.0881463	2.8342218	-1.4732229	-3.0860138	0	0	4.4597535	6.1260319	4.2467012	5.7502217	-0.001280073	0.050434195	9.8922091	14	14	8.2857456	1.0098538	1.2229816	0.000763623	0.030467819	9.090909	10.515555	4.1326532	5.7777777	3.2653062	3.5918367	6.1692924	7.0891247	2.6813617	3.7631612	2.0340402	2.2780161	1.5038276	1.9055371	3	2	2	0	0	0	0.889	1.9198	-1.23238	-1.3599	3.1528637	0.003741657	-46165.371	-48832.629	-211401.44	-267225.09	-63.83979	52.4095	-8.8845196	-9.7821798	8.8845196	9.7821798	0.086259998	-0.21087	4.2307181	5.8516583	0	0.14663438	0.09848357	0.88946933	0.92429763	6	12	1	2	1	3	0	0	1.091136	0.82367849	-1.091136	-0.82367849	0.20358108	0.10069679	0.32977641	0.31959236	38.243385	84.045204	25.520063	34.123089	0	0	8.6190128	0	23.273705	0	0	0	0	0	49.019615	70.839325	0	0	0	0	0	0	0	13.566921	11.365152	7.9044313	0	0.73069018	0.94327998	0.42426834	0.41025773	0.12923095	0.056720044	0.26930982	0.056720044	0.57573169	0.5897423	0.14007887	0	121.40208	189.00761	70.490967	82.204475	21.471352	11.365152	44.745056	11.365152	95.656166	118.1683	23.273705	0	0.42857143	0.44444445	0.75	0.80000001	2.3593779	0.003	-42345.938	-44518.523	-206280.09	-262625.63	-64.435822	50.756199	-8.5842695	-10.19049	8.5842695	10.19049	0.14544	-0.25465	998.0589	2056.7539	143.75471	200.27521	872.00146	1879.6426	980.36157	2033.5901	158.908	749.84155	746.61365	280.13718	92.537231	1026.7753	166.14714	200.37277	166.14714	200.37277	4	5	0	0	2.5695226	3.3411567	1	2	0.72727275	0.71428573	1.3506	2.26174	25.385227	0	23.269535	33.57106	23.862217	0	0	0	0	6.37115	0	37.736813	0	0	70.572739	139.43016	0	0	41.326191	0	4.2410498	5.5882001	23.862217	0	25.385227	33.57106	0	0	5.2434282	6.37115	20.767498	0	70.572739	177.16698	5.2587838	0	33.326015	0	2.6814387	3.0198841	1.2461143	1.3983306	0.4276492	0.56153786	49.330002	25.780001	0.68403846	0.61744827	4.4594316	4.9068904	2.5872664	2.948199	6.5690522	7.2638764	166.14714	200.37277	203.71646	274.55106	147	198	175.56148	224.36105	13.566921	11.365152	5.6825762	0	107.8005	180.46606	12.949531	0	32.816418	11.365152	1.42339	0.059657261	0.20253021	0.2839179	2.9295132	2.8590102	2.310179	2.2821503	1.2408469	0.71644348	0.53220707	0.32438365	0.21274824	0.17019954	0.03194708	0.070309483	0	7.51E-05	0	0	441.375	661.875	257	386	191.875	278.75	162.5	246.625	137.25	228.5	101.25	203.75	62	135	29.375	60.875	6.5383482	0.5	0.86602539	7.2111025	6.4031243	7.5	0.5	15.132746	0.70710677	15.141004	0.86602539	0.5	-2.1081312	-2.2453773	-2.0949643	-2.2265613	-2.0442076	-2.205745	-4.6884875	-5.0300102	-4.546155	-4.907742	-4.4195576	-4.8975406	1.1931926	1.2123108	184.875	266.375	225.125	283.125	134.25	141.75	45.25	52.375	15.5	21.125	2.75	6.375	0	0.125	0	0	0.1009772	0.07578475	0.016923077	0.025848961	0.38018149	0.021988478	0.45126364	0.016796164	0.6897828	0.032373689	0.80959594	0.084240481	0.90600407	0.068884879	0.64773017	0.057665076	0.93258959	0.044184089	1.2423031	0.21423055	0.20847005	0.008546283	0.54942191	0.012913525	0.76547641	0.006370555	0.86720431	0.18236168	0.870175	0.035417702	1.7265495	0.15571167	0	7.6066484	0	0	1.2569081	1.3509864	303.52258	367.78683	381.5	496.875	744.75	915.375	430.25	455.375	186.5	144.75	61.25	52.375	19.375	21.125	2.75	6.375	0	0.125	0	0	559.875	649	205.125	172.25	52.25	3	16	0	3.875	0	0	0	0	0	151.16499	184.24199	166	343	11	15	50	66
Carbamazepine	"1,4-benzenedicarbaldehyde"	Yes	DB	O=C(N)N1c2c(cccc2)C=Cc2c1cccc2	O=Cc1ccc(C=O)cc1	3.6029067	3.533762	-64991.828	-40281.918	-418019.56	-167442.64	51.984119	-38.682041	-8.5718603	-10.31561	8.5718603	10.31561	-0.45278999	-1.1225899	37.403515	19.684757	435.47382	312.078	435.47382	312.078	0	1	0	1	1	0	1	0	1	2	12	6	30	16	1	0	2	2	18	10	14	6	43.583809	22.490225	1.4527936	1.4056391	15	8	0	0	0	12	6	0	2	0	1	2	0	0	0	1.8639469	2.2231824	-2.3351021	-2.16871	-0.62030143	-0.64596766	0.66835022	0.70033097	2.3282804	2.17799	-2.5334697	-2.0948031	-0.49475202	-0.53807992	0.7985543	0.80591482	2.4928625	2.2736068	-1.9638009	-1.8475702	-0.45955586	-0.49986199	0.82997555	0.85431087	2.6986876	2.5023139	15.396484	8.4752417	1	2	0.050000001	0.2	12	6	32	16	2	2	20	10	2	1	1	2	0.050000001	0.2	18	8	0	0	12.53517	7.3973413	9.706315	5.2805982	8.2735023	4.4641018	9.957819	5.3973413	8.7708569	4.8637033	5.7290039	2.870122	4.5653839	2.3987174	6.6161566	3.4494898	0	0	0	0	1.0145957	1.0268631	0.71363193	0.74483323	7	7	12.841904	28.348551	11.892279	1.9139485	-38.271225	16.990047	-26.970699	21.432398	0.16020091	-7.20E-15	0	0	3.30E+09	3.88E+10	-1.8160406	-2.5783787	3.30E+09	3.88E+10	-11.093653	-14.674345	11.743747	4.0324459	15.882102	3.3883617	16.016376	0.96975738	11.300524	4.4423504	-0.80043483	-0.72935349	-0.44129482	-0.38560137	0.079760909	0.080937393	2.4710379	1.994832	-1.3705581	-0.77697551	-0.30042276	-0.26386139	0.18579361	0.16445385	2.6344945	2.0891037	-0.42910278	-0.39215502	-0.20166165	-0.21605732	0.21277213	0.19305076	2.8066838	2.2990174	0.17014733	0	2.6745439	3.2466474	7.5157447	3.9771218	2.7772198	3.9771218	3.00559	1.7887726	3.00559	1.7887726	-3.8209569	-1.9720407	0	0	8.9176388	4.8741617	7.1588149	3.8005829	0	0	14	14	14	14	1	1	0	0	13.005	8.1000004	5.5510206	4	2.5246549	2.2857144	8.2133408	5.0051513	3.4000528	2.3190413	1.5114913	1.2565976	1.551433	1.1607152	3	2	2	0	0	0	2.9679999	1.76	-3.8538301	-1.3971	3.6411116	2.833204	-65081.387	-40377.371	-417586.06	-166553.08	42.557941	-40.149849	-8.7637997	-10.00651	8.7637997	10.00651	-0.55374998	-0.84457999	7.0657024	3.8883467	0	0.42218304	0.14505775	0.78278381	0.85494226	17	6	3	1	0	2	0	0	1.3874395	0.79494727	-1.3874395	-0.79494727	0.23431435	0.18894202	0.25320071	0.37197432	0	4.4170794	56.052963	17.061544	0	8.5307722	17.238026	37.009766	0	0	0	0	17.440542	0	28.926888	0	98.03923	49.019615	0	0	0	13.566921	0	0	27.133842	6.6511192	0	0.84171456	0.81048161	0.61864001	0.53189957	0.084979855	0.18951838	0.15828541	0.18951838	0.38136002	0.46810043	0.073305562	0	200.25711	116.03878	147.18416	76.153458	20.21804	27.133842	37.658585	27.133842	90.731529	67.019165	17.440542	0	0.42857143	0.42857143	0.75	0.75	3.7156763	3.3655007	-59471.367	-37516.617	-407983.56	-163310.95	37.642639	-43.888241	-8.7239103	-10.3217	8.7239103	10.3217	-0.56158	-1.10039	1889.2758	819.01306	723.47589	118.8042	1341.421	700.20892	1713.6545	819.01306	1141.2633	316.67197	494.06476	502.34113	253.94768	0	237.9157	143.17262	237.9157	143.17262	4	4	0	1	2.8277416	2.4710186	3	1	0.11111111	0	3.3872001	1.3116	36.0215	0	4.8299561	0	0	40.29044	0	0	6.37115	54.095581	0	0	0	0	141.14548	70.572739	35.286369	0	29.375711	0	7.3534398	3.7217	23.862217	47.724434	0	0	3.1243138	0	6.37115	6.37115	38.410683	0	141.14548	70.572739	40.116325	0	0	40.29044	2.5822725	2.1923392	1.7727836	1.3345941	1.0651596	0	46.330002	34.139999	0.53921634	0.72192812	5.321928	4.321928	2.6019619	2.4572477	8.0982037	6.2873545	237.9157	143.17262	331.08664	180.08595	232.875	130.625	252.29761	156.01314	13.566921	27.133842	17.742489	0	175.90112	67.651054	17.440542	44.116947	31.30941	27.133842	5.849525	2.7122443	0.33102742	0.1944993	2.7090204	3.0986266	1.9725392	2.6313956	0.8746174	1.3835344	0.33404166	0.62283057	0.16118184	0.25120291	0.070642032	0.027764283	0.032229763	0	0.008338152	0	719.75	408.375	414.875	231.875	316	164.75	279.25	136.5	251.75	118.75	209.25	104	115.875	68.125	55.375	33.125	0.5	0.5	6.5954528	6.5	6.5383482	6.5192022	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.8179173	-2.0611031	-2.7322943	-2.0351572	-2.7063537	-2.0261385	-6.5693431	-4.5428815	-6.358521	-4.5035915	-6.2274756	-4.4592929	1.203371	1.1586503	158	283.5	150.875	348.75	94.625	195	34.375	65.375	15.625	20.375	8.25	2.375	3.625	0	1.125	0	0.070411392	0.12367223	0.032676812	0.017399268	0.82103795	1.0707383	0.827133	0.97801799	0.87881768	1.0384026	0.98898399	1.3649005	1.097579	1.617811	1.2021351	1.7674118	0.90959895	1.2660742	0.57287675	0.66860586	0.5113402	0.43618608	1.7120566	1.1621354	3.3330162	1.9937401	4.5734715	1.9357623	4.9795012	1.6745712	5.4765005	2.5704939	5.6107955	0	5.538301	0	1.4103448	1.2504979	392.01404	275.09042	552.875	344	900.875	754.125	429.625	446.75	174.75	195.25	54.125	65.375	22.25	20.375	9.125	2.375	3.625	0	1.125	0	742.875	470.625	278.75	98	80.125	0.25	19.75	0	6.625	0	0.875	0	0	0	236.274	134.134	521	125	33	11	96	44
Paracetamol	"1,4-di-4-pyridyl-ethylene"	Yes	Pa TS	O=C(Nc1ccc(O)cc1)C	C(=Cc1ccncc1)c1ccncc1	2.6221473	0.010862781	-46027.703	-48112.945	-211907.94	-255000.92	-59.09457	81.096527	-8.4655199	-9.4252901	8.4655199	9.4252901	0.25455999	-0.84772003	22.785137	29.98793	342.47772	404.16452	342.47772	404.16452	1	1	1	1	0	0	0	0	2	2	6	12	20	24	2	0	4	2	11	14	7	12	31.909237	31.800268	1.5954618	1.3250113	8	12	0	0	0	9	10	0	1	2	2	0	0	0	0	2.2054572	1.6164044	-2.2998581	-2.2044134	-0.61590123	-0.66702068	0.62525588	0.74149603	2.2784643	2.1568201	-2.3489609	-2.0373456	-0.55154735	-0.56666875	0.67019856	0.83991963	2.3865898	2.3416784	-1.9821142	-1.8581784	-0.44730929	-0.5199827	0.78438872	0.89830351	2.5906546	2.5111065	11.456863	13.57207	1	2	0.090909094	0.13333334	6	12	20	25	1	1	11	15	2	1	2	2	0.18181819	0.13333334	13	12	0	0	8.2675848	9.6399822	6.1648631	7.6679296	4.809401	6.7735028	5.5604777	8.2257681	5.1815405	6.9494896	3.2490981	4.4315128	2.3213673	3.3987174	3.2103434	4.9494896	0	0	0	0	1.0283333	0.93509173	0.74203622	0.67830426	7	9	-13.880193	17.62512	5.5964031	5.7716765	-42.233067	-13.739909	-31.804945	-1.2873505	0.000179171	0.000541823	0	0	2.58E+11	2.66E+11	-3.8982153	-0.64296782	2.58E+11	2.66E+11	-16.360397	-12.491131	3.7313185	9.7474957	10.004702	14.650524	8.5968523	3.3927557	10.428119	12.452559	-0.81409049	-0.75137717	-0.45780459	-0.38316345	0.082701199	0.10269648	2.0724747	2.1410177	-0.99736053	-0.72454244	-0.31261334	-0.26691765	0.12389528	0.18360895	2.2220063	2.2988894	-0.46823248	-0.4058913	-0.23143777	-0.21605732	0.20670979	0.21968848	2.373507	2.4630404	0.025435461	0.030871304	2.8072677	4.1742759	7.0392466	3.8632293	2.7336121	3.8632293	1.0882716	2.606158	1.0881463	2.6551423	-1.4732229	-3.1315436	0	0	4.4597535	7.246891	4.2467012	5.7308898	-0.001280073	0.10992555	9.8922091	14	14	7.922297	1.0098538	1.4210818	0.000763623	0.068324946	9.090909	10.515555	4.1326532	5.7777777	3.2653062	3.5918367	6.1692924	6.6259599	2.6813617	3.494787	2.0340402	2.1049683	1.5038276	1.6540228	3	2	2	0	0	0	0.889	2.3878	-1.23238	-1.74278	3.1528637	0.04588028	-46165.371	-48156.379	-211401.44	-253531.14	-63.83979	75.322639	-8.8845196	-9.7930298	8.8845196	9.7930298	0.086259998	-0.40733001	4.2307181	5.800036	0	0.14663438	0.090893909	0.88946933	0.93597847	6	13	1	2	1	2	0	0	1.091136	0.82437742	-1.091136	-0.82437742	0.20358108	0.10062321	0.32977641	0.31929779	38.243385	66.983665	25.520063	42.653858	0	0	8.6190128	0	23.273705	0	0	0	0	0	49.019615	53.436695	0	24.509808	0	0	0	0	0	13.566921	11.365152	7.9044313	0	0.73069018	0.94287407	0.42426834	0.44891694	0.12923095	0.057125907	0.26930982	0.057125907	0.57573169	0.55108309	0.14007887	0	121.40208	187.58403	70.490967	89.311653	21.471352	11.365152	44.745056	11.365152	95.656166	109.63752	23.273705	0	0.42857143	0.44444445	0.75	0.80000001	2.3593779	0.001	-42345.938	-43786.758	-206280.09	-248666.67	-64.435822	75.35968	-8.5842695	-9.3493099	8.5842695	9.3493099	0.14544	-1.12825	998.0589	2069.7842	143.75471	185.63654	872.00146	1911.5889	980.36157	2042.3428	158.908	1797.0996	746.61365	225.57785	92.537231	47.106693	166.14714	198.94917	166.14714	198.94917	4	5	0	0	2.5695226	3.370213	1	2	0.72727275	0.14285715	1.3506	2.6470001	25.385227	0	23.269535	33.57106	23.862217	0	0	0	0	6.37115	0	0	0	0	70.572739	139.43016	0	35.286369	41.326191	0	4.2410498	5.7402	23.862217	0	25.385227	33.57106	0	0	5.2434282	6.37115	20.767498	0	70.572739	139.43016	5.2587838	35.286369	33.326015	0	2.6814387	3.1723285	1.2461143	1.3673902	0.4276492	0.5573855	49.330002	25.780001	0.68403846	0.61744827	4.4594316	4.9068904	2.5872664	2.948199	6.5690522	7.2638764	166.14714	198.94917	203.71646	268.64935	147	194.875	175.56148	216.37706	13.566921	11.365152	5.6825762	0	107.8005	180.46606	12.949531	0	32.816418	11.365152	1.42339	0.27585337	0.20253021	0.27404651	2.9295132	2.9088469	2.310179	2.300051	1.2408469	0.82757974	0.53220707	0.32723176	0.21274824	0.17741248	0.03194708	0.064918734	0	0	0	0	441.375	669.25	257	393.625	191.875	284.75	162.5	246.375	137.25	220.5	101.25	195.75	62	132	29.375	72.875	6.5383482	0.5	0.86602539	1	6.4031243	1.5	0.5	0.5	0.70710677	0.5	0.86602539	0.70710677	-2.1081312	-2.0797131	-2.0949643	-2.0696242	-2.0442076	-2.0598032	-4.6884875	-4.9466701	-4.546155	-4.8765273	-4.4195576	-4.8474469	1.1931926	1.2057076	184.875	257.875	225.125	286	134.25	148.125	45.25	53.75	15.5	21.25	2.75	5.875	0	0	0	0	0.1009772	0.074626863	0.016923077	0.023845764	0.38018149	0.056880187	0.45126364	0.029260693	0.6897828	0.048931852	0.80959594	0.048138678	0.90600407	0.095551558	0.64773017	0.1178335	0.93258959	0.08131481	1.2423031	0.15320767	0.20847005	0.048521291	0.54942191	0.12499222	0.76547641	0.24645244	0.86720431	0.21466774	0.870175	0.24297142	1.7265495	0.2827796	0	0	0	0	1.2569081	1.3465495	303.52258	359.43719	381.5	484	744.75	921.875	430.25	469.875	186.5	149.375	61.25	53.75	19.375	21.25	2.75	5.875	0	0	0	0	559.875	664	205.125	183.875	52.25	1.25	16	0	3.875	0	0	0	0	0	151.16499	182.226	166	343	11	15	50	66
Paracetamol	"1,4-diaminocyclohexane"	Yes	Pa TS	O=C(Nc1ccc(O)cc1)C	NC1CCC(N)CC1	2.6221473	2.0820177	-46027.703	-31740.645	-211907.94	-159296.81	-59.09457	-28.797331	-8.4655199	-9.8086004	8.4655199	9.8086004	0.25455999	3.316	22.785137	22.095102	342.47772	305.88977	342.47772	305.88977	1	1	1	1	0	0	0	0	2	2	6	0	20	22	2	2	4	4	11	8	7	6	31.909237	27.294752	1.5954618	1.2406706	8	6	0	0	0	9	14	0	1	2	2	0	0	0	0	2.2054572	2.1923771	-2.2998581	-2.7997441	-0.61590123	-0.51736492	0.62525588	0.5809471	2.2784643	2.7387271	-2.3489609	-2.866014	-0.55154735	-0.46955273	0.67019856	0.6308341	2.3865898	2.7771697	-1.9821142	-2.5391109	-0.44730929	-0.41581756	0.78438872	0.68289524	2.5906546	2.9965098	11.456863	13.984898	1	0	0.090909094	0	6	0	20	22	1	0	11	8	2	3	2	0	0.18181819	0	13	22	0	0	8.2675848	5.9831276	6.1648631	5.1378284	4.809401	3.9831276	5.5604777	3.9831276	5.1815405	3.7876937	3.2490981	3.2996597	2.3213673	2.6329932	3.2103434	2.6329932	0	0	0	0	1.0283333	0.87587345	0.74203622	0.64912152	7	5	-13.880193	-13.00201	5.5964031	1.1018527	-42.233067	-20.062786	-31.804945	-18.040413	0.000179171	0	0	0	2.58E+11	3.57E+09	-3.8982153	-1.7636404	2.58E+11	3.57E+09	-16.360397	-9.4022789	3.7313185	1.1242574	10.004702	1.5102587	8.5968523	2.8122919	10.428119	2.0223734	-0.81409049	-0.84503287	-0.45780459	-0.3402319	0.082701199	0.078169182	2.0724747	2.4301589	-0.99736053	-1.3644245	-0.31261334	-0.28023657	0.12389528	0.13445222	2.2220063	2.4583025	-0.46823248	-0.52231193	-0.23143777	-0.20051949	0.20670979	0.16626	2.373507	2.6553302	0.025435461	0.1808807	2.8072677	4.1323338	7.0392466	2.317699	2.7336121	0.88396704	1.0882716	-5.7689509	1.0881463	-0.031179432	-1.4732229	-0.42203584	0	0	4.4597535	0	4.2467012	3.3901761	-0.001280073	1.9959784	9.8922091	14	14	3.6480596	1.0098538	1.0265495	0.000763623	7.8902826	9.090909	6.125	4.1326532	2.52	3.2653062	1.8	6.1692924	6.125	2.6813617	2.52	2.0340402	1.8	1.5038276	1.9293751	3	2	2	4	0	0	0.889	0.116	-1.23238	0.070819996	3.1528637	2.4015508	-46165.371	-31856.959	-211401.44	-158032.72	-63.83979	-16.81019	-8.8845196	-10.46096	8.8845196	10.46096	0.086259998	2.92646	4.2307181	3.3402157	0	0.14663438	0.26545945	0.88946933	0.81095606	6	6	1	1	1	2	0	0	1.091136	0.7998895	-1.091136	-0.7998895	0.20358108	0.14811024	0.32977641	0.4091076	38.243385	48.945782	25.520063	0	0	34.476051	8.6190128	0	23.273705	0	0	0	0	0	49.019615	34.805252	0	0	0	0	0	0	0	13.566921	0	7.9044313	13.302238	0.73069018	0.89886487	0.42426834	0.36575487	0.12923095	0.10113516	0.26930982	0.10113516	0.57573169	0.6342451	0.14007887	0	121.40208	118.22709	70.490967	48.107491	21.471352	13.302238	44.745056	13.302238	95.656166	83.421829	23.273705	0	0.42857143	0.40000001	0.75	0.66666669	2.3593779	2.0543664	-42345.938	-28881.787	-206280.09	-155013.47	-64.435822	-20.844931	-8.5842695	-9.52069	8.5842695	9.52069	0.14544	2.8106401	998.0589	479.5889	143.75471	122.62613	872.00146	374.61243	980.36157	461.93924	158.908	189.26695	746.61365	252.72394	92.537231	37.598007	166.14714	131.52933	166.14714	131.52933	4	3	0	0	2.5695226	2.0493529	1	1	0.72727275	1	1.3506	0.215	25.385227	65.794373	23.269535	0	23.862217	7.9639373	0	0	0	0	0	0	0	0	70.572739	0	0	75.473625	41.326191	0	4.2410498	3.44188	23.862217	0	25.385227	0	0	0	5.2434282	7.9639373	20.767498	65.794373	70.572739	75.473625	5.2587838	0	33.326015	0	2.6814387	1.8371292	1.2461143	1.235674	0.4276492	0.78133237	49.330002	52.040001	0.68403846	0.8112781	4.4594316	4	2.5872664	1.9905418	6.5690522	5.649457	166.14714	131.52933	203.71646	175.91776	147	130.375	175.56148	159.05701	13.566921	0	5.6825762	0	107.8005	76.63308	12.949531	0	32.816418	35.484978	1.42339	1.1047431	0.20253021	0.11352649	2.9295132	3.1996081	2.310179	2.7654889	1.2408469	1.7069497	0.53220707	0.76149654	0.21274824	0.29568788	0.03194708	0.024747062	0	0	0	0	441.375	239.375	257	138.5	191.875	110.5	162.5	93.125	137.25	71.375	101.25	54.875	62	17.125	29.375	2.375	6.5383482	1	0.86602539	1.8708287	6.4031243	2.7386129	0.5	8.3815269	0.70710677	8.0777473	0.86602539	0.70710677	-2.1081312	-1.6921561	-2.0949643	-1.688846	-2.0442076	-1.6853443	-4.6884875	-4.4841499	-4.546155	-4.4673147	-4.4195576	-4.4401245	1.1931926	1.1434197	184.875	173.375	225.125	201.25	134.25	112.25	45.25	36.375	15.5	12.25	2.75	1.75	0	0	0	0	0.1009772	0.20248869	0.016923077	0.018791946	0.38018149	0.27956796	0.45126364	0.26303667	0.6897828	0.26156902	0.80959594	0.27849388	0.90600407	0.4252798	0.64773017	0.4017095	0.93258959	0.58360362	1.2423031	1.3197666	0.20847005	0.11135778	0.54942191	0.19106238	0.76547641	0.28971753	0.86720431	0.42108369	0.870175	0.84791458	1.7265495	2.7025557	0	0	0	0	1.2569081	1.2416261	303.52258	260.64609	381.5	323.625	744.75	735.125	430.25	481.375	186.5	235.75	61.25	75.875	19.375	22.375	2.75	1.75	0	0	0	0	559.875	561.75	205.125	280.125	52.25	123.5	16	39.5	3.875	10.125	0	0	0	0	151.16499	114.192	166	62	11	7	50	36
"1,4-benzenedicarbaldehyde"	"1,4-diethynylbenzene"	Yes	DB	O=Cc1ccc(C=O)cc1	C(#C)c1ccc(C#C)cc1	3.533762	0.001	-40281.918	-31328.162	-167442.64	-139565.73	-38.682041	131.01471	-10.31561	-9.0723801	10.31561	9.0723801	-1.1225899	-0.41354999	19.684757	21.600758	312.078	347.13049	312.078	347.13049	1	1	1	1	0	0	0	0	2	0	6	6	16	16	0	0	2	0	10	10	6	10	22.490225	15.270944	1.4056391	0.95443398	8	10	0	0	0	6	6	0	0	0	2	0	0	0	0	2.2231824	2.2263873	-2.16871	-2.1373711	-0.64596766	-0.64369845	0.70033097	0.70237356	2.17799	2.1062722	-2.0948031	-1.9876816	-0.53807992	-0.53807992	0.80591482	0.80591482	2.2736068	2.2572131	-1.8475702	-1.808036	-0.49986199	-0.49986199	0.85431087	0.85431087	2.5023139	2.4408255	8.4752417	6.5592418	2	0	0.2	0	6	6	16	16	2	0	10	10	1	1	2	2	0.2	0.2	8	8	0	2	7.3973413	7.3973413	5.2805982	5.4641018	4.4641018	5.4641018	5.3973413	7.3973413	4.8637033	4.8637033	2.870122	2.8987174	2.3987174	2.8987174	3.4494898	4.8637033	0	0	0	0	1.0268631	0.85313946	0.74483323	0.6215297	7	7	28.348551	9.3607559	1.9139485	1.7698731	16.990047	1.1571995	21.432398	3.696609	-7.20E-15	0.000544437	0	0	3.88E+10	8.57E+11	-2.5783787	-1.0819687	3.88E+10	8.57E+11	-14.674345	-2.1730783	4.0324459	2.5941398	3.3883617	2.3283687	0.96975738	1.2995893	4.4423504	2.5394094	-0.72935349	-0.73099077	-0.38560137	-0.38274822	0.080937393	0.082158238	1.994832	1.9275067	-0.77697551	-0.59658593	-0.26386139	-0.2661306	0.16445385	0.16445385	2.0891037	2.065053	-0.39215502	-0.39373085	-0.21605732	-0.21605732	0.19305076	0.19305076	2.2990174	2.2536817	0	3.99E-06	3.2466474	0	3.9771218	3.112905	3.9771218	3.112905	1.7887726	2.6872518	1.7887726	2.6872518	-1.9720407	-3.060251	0	0	4.8741617	5.604475	3.8005829	4.1075592	0	0	14	14	14	14	1	1	0	0	8.1000004	8.1000004	4	4	2.2857144	2.2857144	5.0051513	4.4932251	2.3190413	2.0488591	1.2565976	1.0951251	1.1607152	0.92059851	2	0	0	0	0	0	1.76	2.862	-1.3971	-3.1693001	2.833204	0.003	-40377.371	-31330.584	-166553.08	-139177.52	-40.149849	126.45347	-10.00651	-8.8200703	10.00651	8.8200703	-0.84457999	-0.37729001	3.8883467	4.257359	0	0.14505775	0.11298927	0.85494226	0.88701379	6	8	1	1	2	2	0	0	0.79494727	0.5478555	-0.79494727	-0.5478555	0.18894202	0.22479902	0.37197432	0.20791329	4.4170794	4.4170794	17.061544	17.061544	8.5307722	8.5307722	37.009766	0	0	0	0	0	0	0	0	49.019615	49.019615	31.616989	51.709717	0	0	0	0	27.133842	0	0	0	0.81048161	1	0.53189957	0.81516266	0.18951838	0	0.18951838	0	0.46810043	0.18483731	0	0	116.03878	162.35571	76.153458	132.34633	27.133842	0	27.133842	0	67.019165	30.009396	0	0	0.42857143	0.42857143	0.75	0.75	3.3655007	0.004123106	-37516.617	-29354.775	-163310.95	-135948.11	-43.888241	125.86084	-10.3217	-9.1653605	10.3217	9.1653605	-1.10039	-0.43713999	819.01306	803.60425	118.8042	90.798523	700.20892	712.80695	819.01306	803.60303	316.67197	654.18982	502.34113	58.679176	0	90.735275	143.17262	162.35571	143.17262	162.35571	4	4	1	0	2.4710186	2.5238512	1	1	0	0	1.3116	1.6492161	0	0	0	0	40.29044	0	0	34.061146	54.095581	69.347519	0	0	0	0	70.572739	70.572739	0	0	0	0	3.7217	4.2312002	47.724434	0	0	0	0	0	6.37115	40.432297	0	0	70.572739	70.572739	0	62.976368	40.29044	0	2.1923392	2.649076	1.3345941	1.2439507	0	0.005290208	34.139999	0	0.72192812	0.72192812	4.321928	4.321928	2.4572477	2.4572477	6.2873545	6.2873545	143.17262	162.35571	180.08595	202.97984	130.625	147.875	156.01314	171.34973	27.133842	0	0	0	67.651054	158.08495	44.116947	0	27.133842	0	2.7122443	0.045894135	0.1944993	0	3.0986266	2.7729738	2.6313956	1.8282017	1.3835344	0.31213975	0.62283057	0	0.25120291	0	0.027764283	0	0	0	0	0	408.375	698.875	231.875	407.625	164.75	299	136.5	262.75	118.75	243.5	104	213.625	68.125	129.625	33.125	70.5	0.5	0.5	6.5	0.5	6.5192022	1	0.5	0.5	0.5	0.5	0.70710677	1	-2.0611031	-2.1778226	-2.0351572	-2.1435533	-2.0261385	-2.1227496	-4.5428815	-1.3298225	-4.5035915	-1.2955532	-4.4592929	-1.2747496	1.1586503	1.185305	283.5	114.25	348.75	76.125	195	20.625	65.375	0	20.375	0	2.375	0	0	0	0	0	0.12367223	0	0.017399268	0	1.0707383	0.016708031	0.97801799	0.052262995	1.0384026	0.045894135	1.3649005	0.023944002	1.617811	0.01010877	1.7674118	0.064838432	1.2660742	0.14705029	0.66860586	0.26285324	0.43618608	0.007906283	1.1621354	0.071197361	1.9937401	0.13659579	1.9357623	0	1.6745712	0	2.5704939	0	0	0	0	0	1.2504979	1.2798891	275.09042	308.52283	344	394.875	754.125	684.25	446.75	238	195.25	24.125	65.375	0	20.375	0	2.375	0	0	0	0	0	470.625	570	98	161.875	0.25	3.5	0	0	0	0	0	0	0	0	134.134	126.158	125	125	11	11	44	44
"1,2,4,5-tetracyanobenzene"	1-naphthol	Yes	DB	N#Cc1c(C#N)cc(C#N)c(C#N)c1	Oc1c2c(ccc1)cccc2	0.00509902	0.90184253	-49164.059	-39440.98	-228502.66	-192448.5	158.04962	-2.9854	-10.93788	-8.4552202	10.93788	8.4552202	-2.1608	-0.24713001	23.333586	23.736343	379.0137	329.21103	379.0137	329.21103	0	1	0	1	1	0	3	0	4	1	6	10	16	19	0	1	4	2	14	11	6	10	20.78072	23.491343	1.298795	1.2363864	10	10	0	0	0	2	8	0	4	0	0	1	0	0	0	2.6310091	2.0351064	-2.0821424	-2.2147446	-0.74252331	-0.61994416	0.74775904	0.68004495	2.1759241	2.1682215	-2.0081573	-1.9957646	-0.68064344	-0.51837909	0.77888596	0.74378252	2.2505565	2.4110813	-1.7941428	-1.8662879	-0.46454442	-0.47135535	1.0080804	0.83146608	2.4659894	2.5250261	4.8264141	8.745656	0	0	0	0	6	11	16	20	0	0	14	12	1	1	4	0	0.2857143	0	6	9	4	0	10.552042	7.6817985	6.9435549	5.9886656	5.1547008	5.5414519	6.5520415	6.6817985	6.7610803	5.3770099	3.5491278	3.5449741	2.6547005	3.3213673	3.932653	4.7996597	0	0	0	0	1.0691913	0.9524228	0.77259958	0.68847436	7	5	26.871737	19.82962	1.4978369	4.4500403	16.872526	1.08676	20.765669	7.0016513	0.000831552	0.000273574	0	0	5.10E+11	3.54E+11	-2.1865375	-2.1105497	5.10E+11	3.54E+11	-33.541103	-9.1421833	3.3300879	6.4019265	2.5460737	6.7066011	1.2773124	1.9757284	3.893141	5.9148912	-0.671197	-0.76207113	-0.52704108	-0.39202198	0.22837125	0.086442307	2.0114162	2.1565161	-0.59537596	-0.76176792	-0.43580806	-0.25430718	0.30415604	0.14885677	2.0799284	2.3762729	-0.37879828	-0.42726976	-0.21859838	-0.2060667	0.50032318	0.20462957	2.2991884	2.4895563	5.88E-07	1.24E-06	6.8587499	0.82531238	2.1294961	3.7799976	2.1294961	1.8812728	2.8732231	2.4804068	2.8732231	2.4679565	-3.8823061	-2.453665	0	0	8.1494026	5.4831028	5.0976706	4.4411898	0	-0.042003922	14	8.3580742	14	14	1	1.1903665	0	0.025582379	12.071428	7.6388888	5.7777777	3.1640625	2.75	1.4512472	6.1164131	5.0985627	2.7495277	2.0149336	1.2462969	0.88558501	1.201232	0.9339332	4	1	0	1	0	0	0.616	2.8180001	-2.7886	-2.90081	0.014491376	0.87720692	-49133.785	-39508.422	-227625.88	-191689.38	153.76994	-8.2557697	-10.80275	-8.3133202	10.80275	8.3133202	-2.22648	-0.31654	5.0219121	4.5097013	0	0.29315546	0.36408758	0.70684516	0.63591343	6	11	1	2	4	0	0	0	0.81222069	0.74635381	-0.81222069	-0.74635381	0.12371282	0.29119956	0.23494793	0.48130825	0	2.2085397	17.364931	38.316223	81.198021	0	0	0	0	10.324173	0	0	0	0	24.509808	14.463444	0	73.529427	0	70.969955	0	0	0	0	0	0	7.7675405	1	0.87659919	0.49205539	0.65316719	0	0.052981209	0	0.12340082	0.50794464	0.34683284	0	0.07041961	194.04272	128.51762	95.479767	95.760406	0	7.7675405	0	18.091713	98.562958	50.848934	0	10.324173	0.42857143	0.40000001	0.75	0.66666669	0.008306623	0.90319985	-42882.563	-36922.77	-219066.22	-188146.44	174.44823	-3.0116601	-10.94501	-8.5436096	10.94501	8.5436096	-2.3295901	-0.35703	1448.9419	717.36011	424.76508	261.18176	1024.1772	456.17871	1448.9414	717.35974	764.67126	447.33923	657.82397	269.66751	26.446545	0.3533915	194.04272	146.60934	194.04272	146.60934	4	3	0	0	2.8518567	2.2306254	1	2	0.5714286	1	1.173336	2.5453999	0	25.385227	0	0	0	0	190.64441	0	12.7423	0	0	0	0	0	35.286369	128.64822	0	0	0	5.2434282	4.5302	4.5612798	0	0	124.23743	25.385227	0	0	79.149284	5.2434282	0	5.1459289	35.286369	123.50229	0	0	0	0	2.1993461	2.1526189	1.6572895	1.6553853	0.001686108	0.002400921	95.160004	20.23	0.59167278	0.71860999	4.8073549	4.5849624	2.5936379	2.1648667	7.3349781	6.6281958	194.04272	146.60934	230.59033	209.40939	166.625	151.375	195.19624	167.32895	70.969955	0	0	0	40.451149	123.53506	81.198021	0	70.969955	13.566921	0.2175325	4.9387445	0.20944817	1.1761645	3.2086256	2.8159373	2.8893149	1.9026463	2.350771	0.59902573	0.71865314	0.1595422	0.33769551	0.051960394	0.092686057	0.004011001	0	0	0	0	678.25	545.25	443.375	308.25	324.375	233.5	250.75	212.625	203.5	193.5	169.125	162.625	145.125	83.5	127.875	38.375	6.5	0.5	8.9022465	0.5	5.5226803	0.70710677	0.5	0.5	12.5	0.70710677	12.509996	0.86602539	-2.694324	-2.1638803	-2.6927569	-2.1402333	-2.654356	-2.1364801	-4.7100897	-4.1779666	-4.6542802	-4.1034012	-4.6243377	-4.0983996	1.2157022	1.1421483	397.375	121	444.25	122.125	332.375	52.875	104.625	12.375	37.875	3.375	8.125	0.5	0	0	0	0	0.116763	0.018201284	0.032402791	0.002351558	0.031923611	0.60709596	0.041711494	0.52163678	0.085109182	0.56424028	0.16350387	0.72731489	0.058087338	0.8905617	0.089551896	0.99857455	0.16076967	0.7648316	0.057671171	0.66232485	0.013947424	0.28013542	0.024588868	1.5303183	0.054116234	3.4440823	0.14980718	4.3712997	0.20077631	4.3834963	0.40188095	4.5693841	0	0	0	0	1.3089737	1.3110703	348.17355	289.64883	455.75	379.75	1200.25	633.125	786.625	255.875	395.875	70.375	104.625	16.125	37.875	4.25	8.125	0.5	0	0	0	0	802.875	512.125	342.375	133.75	63.5	17.5	0	3.75	0	0.875	0	0	0	0	178.15399	144.17299	295	140	21	15	64	56
"1,2-bis-4-pyridyl-ethane"	1-naphthol	Yes	DB	C(Cc1ccncc1)c1ccncc1	Oc1c2c(ccc1)cccc2	0.006082763	0.90184253	-48769.27	-39440.98	-269244.69	-192448.5	54.85321	-2.9854	-10.02016	-8.4552202	10.02016	8.4552202	-0.01902	-0.24713001	31.321516	23.736343	408.23474	329.21103	408.23474	329.21103	1	1	1	1	0	0	0	0	2	1	12	10	26	19	0	1	2	2	14	11	12	10	34.172333	23.491343	1.3143204	1.2363864	12	10	0	0	0	12	8	0	2	0	0	1	0	0	0	1.6127447	2.0351064	-2.4616861	-2.2147446	-0.62351507	-0.61994416	0.72050589	0.68004495	2.4251778	2.1682215	-2.4063599	-1.9957646	-0.53807992	-0.51837909	0.80591482	0.74378252	2.4908464	2.4110813	-2.1943829	-1.8662879	-0.49986199	-0.47135535	0.85431087	0.83146608	2.699939	2.5250261	15.758484	8.745656	3	0	0.2	0	12	11	27	20	0	0	15	12	3	1	3	0	0.2	0	15	9	0	0	9.6399822	7.6817985	7.927443	5.9886656	7.0330157	5.5414519	8.2257681	6.6817985	6.9494896	5.3770099	4.7279363	3.5449741	3.6951406	3.3213673	4.9494896	4.7996597	0	0	0	0	0.93051511	0.9524228	0.67106646	0.68847436	9	5	20.351707	19.82962	5.7641325	4.4500403	-2.3407717	1.08676	4.7765789	7.0016513	0.00019698	0.000273574	0	0	3.47E+11	3.54E+11	-1.6754962	-2.1105497	3.47E+11	3.54E+11	-13.955813	-9.1421833	8.0799065	6.4019265	7.4417591	6.7066011	1.7308931	1.9757284	7.1173506	5.9148912	-0.76855087	-0.76207113	-0.35806134	-0.39202198	0.095838927	0.086442307	2.2872593	2.1565161	-0.74905616	-0.76176792	-0.26386139	-0.25430718	0.16445385	0.14885677	2.3880432	2.3762729	-0.50632656	-0.42726976	-0.21605732	-0.2060667	0.19305076	0.20462957	2.5641932	2.4895563	0.034576222	1.24E-06	4.1832666	0.82531238	3.9053054	3.7799976	3.9053054	1.8812728	2.8123059	2.4804068	2.8342218	2.4679565	-3.0860138	-2.453665	0	0	6.1260319	5.4831028	5.7502217	4.4411898	0.050434195	-0.042003922	14	8.3580742	8.2857456	14	1.2229816	1.1903665	0.030467819	0.025582379	10.515555	7.6388888	5.7777777	3.1640625	3.5918367	1.4512472	7.0891247	5.0985627	3.7631612	2.0149336	2.2780161	0.88558501	1.9055371	0.9339332	2	1	0	1	0	0	1.9198	2.8180001	-1.3599	-2.90081	0.003741657	0.87720692	-48832.629	-39508.422	-267225.09	-191689.38	52.4095	-8.2557697	-9.7821798	-8.3133202	9.7821798	8.3133202	-0.21087	-0.31654	5.8516583	4.5097013	0	0.09848357	0.36408758	0.92429763	0.63591343	12	11	2	2	3	0	0	0	0.82367849	0.74635381	-0.82367849	-0.74635381	0.10069679	0.29119956	0.31959236	0.48130825	84.045204	2.2085397	34.123089	38.316223	0	0	0	0	0	10.324173	0	0	0	0	70.839325	14.463444	0	73.529427	0	0	0	0	0	11.365152	0	0	7.7675405	0.94327998	0.87659919	0.41025773	0.65316719	0.056720044	0.052981209	0.056720044	0.12340082	0.5897423	0.34683284	0	0.07041961	189.00761	128.51762	82.204475	95.760406	11.365152	7.7675405	11.365152	18.091713	118.1683	50.848934	0	10.324173	0.44444445	0.40000001	0.80000001	0.66666669	0.003	0.90319985	-44518.523	-36922.77	-262625.63	-188146.44	50.756199	-3.0116601	-10.19049	-8.5436096	10.19049	8.5436096	-0.25465	-0.35703	2056.7539	717.36011	200.27521	261.18176	1879.6426	456.17871	2033.5901	717.35974	749.84155	447.33923	280.13718	269.66751	1026.7753	0.3533915	200.37277	146.60934	200.37277	146.60934	5	3	0	0	3.3411567	2.2306254	2	2	0.71428573	1	2.26174	2.5453999	0	25.385227	33.57106	0	0	0	0	0	6.37115	0	37.736813	0	0	0	139.43016	128.64822	0	0	0	5.2434282	5.5882001	4.5612798	0	0	33.57106	25.385227	0	0	6.37115	5.2434282	0	5.1459289	177.16698	123.50229	0	0	0	0	3.0198841	2.1526189	1.3983306	1.6553853	0.56153786	0.002400921	25.780001	20.23	0.61744827	0.71860999	4.9068904	4.5849624	2.948199	2.1648667	7.2638764	6.6281958	200.37277	146.60934	274.55106	209.40939	198	151.375	224.36105	167.32895	11.365152	0	0	0	180.46606	123.53506	0	0	11.365152	13.566921	0.059657261	4.9387445	0.2839179	1.1761645	2.8590102	2.8159373	2.2821503	1.9026463	0.71644348	0.59902573	0.32438365	0.1595422	0.17019954	0.051960394	0.070309483	0.004011001	7.51E-05	0	0	0	661.875	545.25	386	308.25	278.75	233.5	246.625	212.625	228.5	193.5	203.75	162.625	135	83.5	60.875	38.375	0.5	0.5	7.2111025	0.5	7.5	0.70710677	15.132746	0.5	15.141004	0.70710677	0.5	0.86602539	-2.2453773	-2.1638803	-2.2265613	-2.1402333	-2.205745	-2.1364801	-5.0300102	-4.1779666	-4.907742	-4.1034012	-4.8975406	-4.0983996	1.2123108	1.1421483	266.375	121	283.125	122.125	141.75	52.875	52.375	12.375	21.125	3.375	6.375	0.5	0.125	0	0	0	0.07578475	0.018201284	0.025848961	0.002351558	0.021988478	0.60709596	0.016796164	0.52163678	0.032373689	0.56424028	0.084240481	0.72731489	0.068884879	0.8905617	0.057665076	0.99857455	0.044184089	0.7648316	0.21423055	0.66232485	0.008546283	0.28013542	0.012913525	1.5303183	0.006370555	3.4440823	0.18236168	4.3712997	0.035417702	4.3834963	0.15571167	4.5693841	7.6066484	0	0	0	1.3509864	1.3110703	367.78683	289.64883	496.875	379.75	915.375	633.125	455.375	255.875	144.75	70.375	52.375	16.125	21.125	4.25	6.375	0.5	0.125	0	0	0	649	512.125	172.25	133.75	3	17.5	0	3.75	0	0.875	0	0	0	0	184.24199	144.17299	343	140	15	15	66	56
"2,3-dichloro-1,4-naphthoquinone"	1-naphthol	Yes	DB	ClC1=C(Cl)C(=O)c2c(C1=O)cccc2	Oc1c2c(ccc1)cccc2	2.8921733	0.90184253	-62774.668	-39440.98	-293676.5	-192448.5	-23.09153	-2.9854	-10.35434	-8.4552202	10.35434	8.4552202	-1.89048	-0.24713001	26.231173	23.736343	373.81885	329.21103	373.81885	329.21103	1	1	1	1	0	0	0	0	2	1	6	10	18	19	0	1	2	2	14	11	10	10	29.839369	23.491343	1.6577427	1.2363864	10	10	2	0	0	4	8	0	0	0	2	1	0	0	0	2.1958582	2.0351064	-2.220098	-2.2147446	-0.6224103	-0.61994416	0.63420272	0.68004495	2.3281124	2.1682215	-2.2136819	-1.9957646	-0.46419379	-0.51837909	0.82986182	0.74378252	2.3594604	2.4110813	-1.9041125	-1.8662879	-0.41606301	-0.47135535	0.9400484	0.83146608	2.6416464	2.5250261	7.128828	8.745656	0	0	0	0	6	11	19	20	3	0	15	12	1	1	0	0	0	0	10	9	0	0	10.292529	7.6817985	8.3936844	5.9886656	5.309401	5.5414519	6.2925286	6.6817985	6.6258979	5.3770099	4.6194921	3.5449741	3.0773504	3.3213673	4.3164964	4.7996597	0	0	0	0	1.2613666	0.9524228	0.94187135	0.68847436	6	5	27.402718	19.82962	3.656322	4.4500403	7.6686797	1.08676	13.7737	7.0016513	0.000464047	0.000273574	0	0	5.61E+11	3.54E+11	-3.1780725	-2.1105497	5.61E+11	3.54E+11	-13.265644	-9.1421833	7.6401811	6.4019265	7.5068107	6.7066011	2.332051	1.9757284	6.10502	5.9148912	-0.74063367	-0.76207113	-0.44473815	-0.39202198	0.068676718	0.086442307	2.1769319	2.1565161	-0.78763705	-0.76176792	-0.25545737	-0.25430718	0.28864998	0.14885677	2.2644584	2.3762729	-0.39935684	-0.42726976	-0.19404459	-0.2060667	0.39217466	0.20462957	2.4918265	2.4895563	1.79E-05	1.24E-06	3.6489775	0.82531238	1.8708584	3.7799976	1.8708584	1.8812728	4.1325054	2.4804068	4.1325054	2.4679565	-4.4041533	-2.453665	0	0	6.5131931	5.4831028	5.3990183	4.4411898	0	-0.042003922	14	8.3580742	14	14	1	1.1903665	0	0.025582379	10.515555	7.6388888	3.8677685	3.1640625	1.648283	1.4512472	8.8830109	5.0985627	3.2214062	2.0149336	1.3580179	0.88558501	2.0439847	0.9339332	2	1	0	1	0	0	2.9920001	2.8180001	-4.3110199	-2.90081	3.8516078	0.87720692	-61956.551	-39508.422	-290577.72	-191689.38	-29.06773	-8.2557697	-10.27776	-8.3133202	10.27776	8.3133202	-1.8507	-0.31654	5.4484997	4.5097013	0	0.32444063	0.36408758	0.6755901	0.63591343	11	11	2	2	0	0	0	0	0.94964397	0.74635381	-0.94964397	-0.74635381	0.21739902	0.29119956	0.30080426	0.48130825	4.4170794	2.2085397	17.061544	38.316223	9.0394926	0	0	0	16.917038	10.324173	0	0	0	0	0	14.463444	108.18351	73.529427	0	0	0	0	0	27.133842	0	0	7.7675405	0.75895882	0.87659919	0.74044049	0.65316719	0.14847316	0.052981209	0.24104118	0.12340082	0.25955954	0.34683284	0.092568025	0.07041961	138.70163	128.51762	135.31735	95.760406	27.133842	7.7675405	44.05088	18.091713	47.435154	50.848934	16.917038	10.324173	0.33333334	0.40000001	0.5	0.66666669	1.8871688	0.90319985	-56865.332	-36922.77	-286072.09	-188146.44	-32.785179	-3.0116601	-9.6920404	-8.5436096	9.6920404	8.5436096	-1.7740999	-0.35703	1718.547	717.36011	557.55792	261.18176	1161.0155	456.17871	1718.5206	717.35974	1159.0123	447.33923	534.6756	269.66751	24.859049	0.3533915	182.7525	146.60934	182.7525	146.60934	4	3	0	0	2.7512102	2.2306254	2	2	0	1	2.7548001	2.5453999	0	25.385227	11.375222	0	0	0	0	0	54.095581	0	7.0012131	0	0	0	70.572739	128.64822	0	0	78.297287	5.2434282	5.3835001	4.5612798	47.724434	0	0	25.385227	0	0	13.372363	5.2434282	0	5.1459289	70.572739	123.50229	11.375222	0	78.297287	0	2.2846739	2.1526189	1.5993034	1.6553853	0.009671255	0.002400921	34.139999	20.23	0.61744827	0.71860999	4.9068904	4.5849624	2.3496053	2.1648667	7.3568716	6.6281958	182.7525	146.60934	241.0584	209.40939	180	151.375	201.49763	167.32895	27.133842	0	0	0	135.85445	123.53506	16.917038	0	27.133842	13.566921	0.31930393	4.9387445	0.31862634	1.1761645	2.8536823	2.8159373	2.2327995	1.9026463	1.3356698	0.59902573	0.44285771	0.1595422	0.16186917	0.051960394	0.018880501	0.004011001	0	0	0	0	595.875	545.25	345.625	308.25	256	233.5	216.625	212.625	181.125	193.5	154.875	162.625	94.625	83.5	58.75	38.375	0.5	0.5	0.5	0.5	0.70710677	0.70710677	9	0.5	0.5	0.70710677	9.0138779	0.86602539	-2.5471029	-2.1638803	-2.4946833	-2.1402333	-2.4830308	-2.1364801	-4.4070692	-4.1779666	-4.3925991	-4.1034012	-4.3573446	-4.0983996	1.1816741	1.1421483	212.25	121	289.5	122.125	187.125	52.875	52.375	12.375	16.125	3.375	2.5	0.5	0	0	0	0	0.062988281	0.018201284	0.011540681	0.002351558	0.31902504	0.60709596	0.32908216	0.52163678	0.43718508	0.56424028	0.59332532	0.72731489	0.6971041	0.8905617	0.4341985	0.99857455	0.11541062	0.7648316	0.23654434	0.66232485	0.25975657	0.28013542	0.065322861	1.5303183	0.14601906	3.4440823	0.108808	4.3712997	0.3441481	4.3834963	1.4893621	4.5693841	0	0	0	0	1.343335	1.3110703	336.75516	289.64883	452.375	379.75	848.875	633.125	468.75	255.875	205.625	70.375	52.375	16.125	16.125	4.25	2.5	0.5	0	0	0	0	636.625	512.125	179.25	133.75	18.5	17.5	0	3.75	0	0.875	0	0	0	0	227.04599	144.17299	263	140	25	15	74	56
"Androsta-1,4-diene-3,17-dione"	1-naphthol	Yes	DB	O=C1C=C2C(C)(C=C1)C1C(C3C(C)(C(=O)CC3)CC1)CC2	Oc1c2c(ccc1)cccc2	3.1919332	0.90184253	-78511.781	-39440.98	-612741.44	-192448.5	-73.484947	-2.9854	-10.10881	-8.4552202	10.10881	8.4552202	-0.44273999	-0.24713001	51.047031	23.736343	485.11914	329.21103	485.11914	329.21103	0	1	0	1	1	0	1	0	2	1	0	10	45	19	0	1	2	2	21	11	17	10	54.383667	23.491343	1.2085259	1.2363864	19	10	0	0	0	24	8	0	0	0	2	1	0	0	0	1.6262485	2.0351064	-2.9170282	-2.2147446	-0.50178558	-0.61994416	0.42547914	0.68004495	2.9305866	2.1682215	-2.8370478	-1.9957646	-0.41887712	-0.51837909	0.49546823	0.74378252	3.0044143	2.4110813	-2.6628633	-1.8662879	-0.31239513	-0.47135535	0.59026545	0.83146608	3.1855919	2.5250261	28.152967	8.745656	0	0	0	0	0	11	48	20	4	0	24	12	2	1	0	0	0	0	44	9	0	0	14.828063	7.6817985	13.023239	5.9886656	12.206742	5.5414519	12.828063	6.6817985	9.9491606	5.3770099	8.425704	3.5449741	8.0174561	3.3213673	8.7944603	4.7996597	5	0	5	0	0.97438627	0.9524228	0.68858343	0.68847436	10	5	53.788456	19.82962	15.243717	4.4500403	10.896874	1.08676	21.694653	7.0016513	0.009744693	0.000273574	0	0	1.44E+12	3.54E+11	-2.1283362	-2.1105497	1.44E+12	3.54E+11	-15.490518	-9.1421833	2.2886946	6.4019265	8.0734205	6.7066011	14.551649	1.9757284	10.797777	5.9148912	-0.78906435	-0.76207113	-0.39238006	-0.39202198	0.008902565	0.086442307	3.1662917	2.1565161	-0.83789784	-0.76176792	-0.29625261	-0.25430718	0.034999654	0.14885677	3.2507765	2.3762729	-0.53639644	-0.42726976	-0.21228777	-0.2060667	0.13875079	0.20462957	3.4015443	2.4895563	0.25896764	1.24E-06	3.3714838	0.82531238	5.4477711	3.7799976	5.4477711	1.8812728	4.1052427	2.4804068	4.1052427	2.4679565	-4.313798	-2.453665	0	0	3.205883	5.4831028	8.2351656	4.4411898	0	-0.042003922	14	8.3580742	14	14	1	1.1903665	0	0.025582379	14.583333	7.6388888	4.7468772	3.1640625	1.9262782	1.4512472	12.302628	5.0985627	3.9683301	2.0149336	1.5991563	0.88558501	2.3248043	0.9339332	2	1	0	1	0	0	3.2550001	2.8180001	-4.7803898	-2.90081	2.6006267	0.87720692	-78710.852	-39508.422	-602917.88	-191689.38	-46.886169	-8.2557697	-10.21109	-8.3133202	10.21109	8.3133202	-0.54277998	-0.31654	8.2325001	4.5097013	0	0.26584777	0.36408758	0.96937388	0.63591343	20	11	4	2	0	0	0	0	1.1392725	0.74635381	-1.1392725	-0.74635381	0.15685263	0.29119956	0.26053482	0.48130825	98.274422	2.2085397	12.796158	38.316223	8.458519	0	8.458519	0	0	10.324173	0	0	0	0	68.016373	14.463444	51.958797	73.529427	0	0	0	0	0	27.133842	0	0	7.7675405	0.90136611	0.87659919	0.53475398	0.65316719	0.098633856	0.052981209	0.098633856	0.12340082	0.46524602	0.34683284	0	0.07041961	247.96278	128.51762	147.10901	95.760406	27.133842	7.7675405	27.133842	18.091713	127.98762	50.848934	0	10.324173	0.5	0.40000001	1	0.66666669	2.8319402	0.90319985	-74010.898	-36922.77	-604585.19	-188146.44	-77.432472	-3.0116601	-10.24147	-8.5436096	10.24147	8.5436096	-0.53145999	-0.35703	3121.9536	717.36011	742.62378	261.18176	2707.866	456.17871	2793.4175	717.35974	2342.2415	447.33923	434.26172	269.66751	345.45035	0.3533915	275.09662	146.60934	275.09662	146.60934	5	3	1	0	3.3132117	2.2306254	4	2	0.33333334	1	3.8634	2.5453999	0	25.385227	11.375222	0	47.724434	0	0	0	13.232388	0	3.185575	0	0	0	52.929554	128.64822	113.21043	0	66.652031	5.2434282	8.1623001	4.5612798	47.724434	0	0	25.385227	13.232388	0	3.185575	5.2434282	0	5.1459289	166.13998	123.50229	11.375222	0	66.652031	0	2.6306453	2.1526189	1.5745373	1.6553853	1.3387054	0.002400921	34.139999	20.23	0.49641782	0.71860999	5.5849624	4.5849624	2.9431849	2.1648667	8.50912	6.6281958	275.09662	146.60934	413.02036	209.40939	291.875	151.375	298.73837	167.32895	27.133842	0	0	0	209.92751	123.53506	16.917038	0	27.133842	13.566921	2.3386514	4.9387445	0.22531556	1.1761645	2.7499545	2.8159373	2.2757788	1.9026463	0.95993525	0.59902573	0.41234609	0.1595422	0.19136433	0.051960394	0.054827761	0.004011001	0	0	0	0	686.25	545.25	409	308.25	305.5	233.5	263.375	212.625	232.25	193.5	204.875	162.625	129.75	83.5	62.625	38.375	0.5	0.5	1.2247449	0.5	1.118034	0.70710677	4.8989797	0.5	4.9497476	0.70710677	0.70710677	0.86602539	-2.6334515	-2.1638803	-2.5990782	-2.1402333	-2.5824709	-2.1364801	-4.8097453	-4.1779666	-4.6876488	-4.1034012	-4.6866937	-4.0983996	1.1973459	1.1421483	314.25	121	373.875	122.125	202.125	52.875	71	12.375	26	3.375	6	0.5	0	0	0	0	0.08510638	0.018201284	0.022781206	0.002351558	0.43183237	0.60709596	0.3609834	0.52163678	0.38380596	0.56424028	0.47394881	0.72731489	0.6160683	0.8905617	0.70229983	0.99857455	0.39340147	0.7648316	0.31075186	0.66232485	0.55610371	0.28013542	1.1227655	1.5303183	1.8641855	3.4440823	2.025687	4.3712997	1.9691664	4.3834963	1.9444865	4.5693841	0	0	0	0	1.4980196	1.3110703	435.65851	289.64883	652.625	379.75	1026.375	633.125	559	255.875	210.75	70.375	71	16.125	26	4.25	6	0.5	0	0	0	0	712.125	512.125	185.125	133.75	8.625	17.5	0	3.75	0	0.875	0	0	0	0	284.39899	144.17299	802	140	44	15	126	56
Paracetamol	1-naphthol	No	Pa TS	O=C(Nc1ccc(O)cc1)C	Oc1c2c(ccc1)cccc2	2.6221473	0.90184253	-46027.703	-39440.98	-211907.94	-192448.5	-59.09457	-2.9854	-8.4655199	-8.4552202	8.4655199	8.4552202	0.25455999	-0.24713001	22.785137	23.736343	342.47772	329.21103	342.47772	329.21103	1	1	1	1	0	0	0	0	2	1	6	10	20	19	2	1	4	2	11	11	7	10	31.909237	23.491343	1.5954618	1.2363864	8	10	0	0	0	9	8	0	1	0	2	1	0	0	0	2.2054572	2.0351064	-2.2998581	-2.2147446	-0.61590123	-0.61994416	0.62525588	0.68004495	2.2784643	2.1682215	-2.3489609	-1.9957646	-0.55154735	-0.51837909	0.67019856	0.74378252	2.3865898	2.4110813	-1.9821142	-1.8662879	-0.44730929	-0.47135535	0.78438872	0.83146608	2.5906546	2.5250261	11.456863	8.745656	1	0	0.090909094	0	6	11	20	20	1	0	11	12	2	1	2	0	0.18181819	0	13	9	0	0	8.2675848	7.6817985	6.1648631	5.9886656	4.809401	5.5414519	5.5604777	6.6817985	5.1815405	5.3770099	3.2490981	3.5449741	2.3213673	3.3213673	3.2103434	4.7996597	0	0	0	0	1.0283333	0.9524228	0.74203622	0.68847436	7	5	-13.880193	19.82962	5.5964031	4.4500403	-42.233067	1.08676	-31.804945	7.0016513	0.000179171	0.000273574	0	0	2.58E+11	3.54E+11	-3.8982153	-2.1105497	2.58E+11	3.54E+11	-16.360397	-9.1421833	3.7313185	6.4019265	10.004702	6.7066011	8.5968523	1.9757284	10.428119	5.9148912	-0.81409049	-0.76207113	-0.45780459	-0.39202198	0.082701199	0.086442307	2.0724747	2.1565161	-0.99736053	-0.76176792	-0.31261334	-0.25430718	0.12389528	0.14885677	2.2220063	2.3762729	-0.46823248	-0.42726976	-0.23143777	-0.2060667	0.20670979	0.20462957	2.373507	2.4895563	0.025435461	1.24E-06	2.8072677	0.82531238	7.0392466	3.7799976	2.7336121	1.8812728	1.0882716	2.4804068	1.0881463	2.4679565	-1.4732229	-2.453665	0	0	4.4597535	5.4831028	4.2467012	4.4411898	-0.001280073	-0.042003922	9.8922091	8.3580742	14	14	1.0098538	1.1903665	0.000763623	0.025582379	9.090909	7.6388888	4.1326532	3.1640625	3.2653062	1.4512472	6.1692924	5.0985627	2.6813617	2.0149336	2.0340402	0.88558501	1.5038276	0.9339332	3	1	2	1	0	0	0.889	2.8180001	-1.23238	-2.90081	3.1528637	0.87720692	-46165.371	-39508.422	-211401.44	-191689.38	-63.83979	-8.2557697	-8.8845196	-8.3133202	8.8845196	8.3133202	0.086259998	-0.31654	4.2307181	4.5097013	0	0.14663438	0.36408758	0.88946933	0.63591343	6	11	1	2	1	0	0	0	1.091136	0.74635381	-1.091136	-0.74635381	0.20358108	0.29119956	0.32977641	0.48130825	38.243385	2.2085397	25.520063	38.316223	0	0	8.6190128	0	23.273705	10.324173	0	0	0	0	49.019615	14.463444	0	73.529427	0	0	0	0	0	13.566921	0	7.9044313	7.7675405	0.73069018	0.87659919	0.42426834	0.65316719	0.12923095	0.052981209	0.26930982	0.12340082	0.57573169	0.34683284	0.14007887	0.07041961	121.40208	128.51762	70.490967	95.760406	21.471352	7.7675405	44.745056	18.091713	95.656166	50.848934	23.273705	10.324173	0.42857143	0.40000001	0.75	0.66666669	2.3593779	0.90319985	-42345.938	-36922.77	-206280.09	-188146.44	-64.435822	-3.0116601	-8.5842695	-8.5436096	8.5842695	8.5436096	0.14544	-0.35703	998.0589	717.36011	143.75471	261.18176	872.00146	456.17871	980.36157	717.35974	158.908	447.33923	746.61365	269.66751	92.537231	0.3533915	166.14714	146.60934	166.14714	146.60934	4	3	0	0	2.5695226	2.2306254	1	2	0.72727275	1	1.3506	2.5453999	25.385227	25.385227	23.269535	0	23.862217	0	0	0	0	0	0	0	0	0	70.572739	128.64822	0	0	41.326191	5.2434282	4.2410498	4.5612798	23.862217	0	25.385227	25.385227	0	0	5.2434282	5.2434282	20.767498	5.1459289	70.572739	123.50229	5.2587838	0	33.326015	0	2.6814387	2.1526189	1.2461143	1.6553853	0.4276492	0.002400921	49.330002	20.23	0.68403846	0.71860999	4.4594316	4.5849624	2.5872664	2.1648667	6.5690522	6.6281958	166.14714	146.60934	203.71646	209.40939	147	151.375	175.56148	167.32895	13.566921	0	5.6825762	0	107.8005	123.53506	12.949531	0	32.816418	13.566921	1.42339	4.9387445	0.20253021	1.1761645	2.9295132	2.8159373	2.310179	1.9026463	1.2408469	0.59902573	0.53220707	0.1595422	0.21274824	0.051960394	0.03194708	0.004011001	0	0	0	0	441.375	545.25	257	308.25	191.875	233.5	162.5	212.625	137.25	193.5	101.25	162.625	62	83.5	29.375	38.375	6.5383482	0.5	0.86602539	0.5	6.4031243	0.70710677	0.5	0.5	0.70710677	0.70710677	0.86602539	0.86602539	-2.1081312	-2.1638803	-2.0949643	-2.1402333	-2.0442076	-2.1364801	-4.6884875	-4.1779666	-4.546155	-4.1034012	-4.4195576	-4.0983996	1.1931926	1.1421483	184.875	121	225.125	122.125	134.25	52.875	45.25	12.375	15.5	3.375	2.75	0.5	0	0	0	0	0.1009772	0.018201284	0.016923077	0.002351558	0.38018149	0.60709596	0.45126364	0.52163678	0.6897828	0.56424028	0.80959594	0.72731489	0.90600407	0.8905617	0.64773017	0.99857455	0.93258959	0.7648316	1.2423031	0.66232485	0.20847005	0.28013542	0.54942191	1.5303183	0.76547641	3.4440823	0.86720431	4.3712997	0.870175	4.3834963	1.7265495	4.5693841	0	0	0	0	1.2569081	1.3110703	303.52258	289.64883	381.5	379.75	744.75	633.125	430.25	255.875	186.5	70.375	61.25	16.125	19.375	4.25	2.75	0.5	0	0	0	0	559.875	512.125	205.125	133.75	52.25	17.5	16	3.75	3.875	0.875	0	0	0	0	151.16499	144.17299	166	140	11	15	50	56
Benzoic acid	"2,2-dimethyl-N-(6-methylpyridin-2-yl)propanamide"	Yes	DB	O=C(O)c1ccccc1	O=C(Nc1nc(C)ccc1)C(C)(C)C	2.4179432	3.7170329	-37354.219	-54493.691	-151621.02	-318783.66	-67.955673	-18.099779	-10.08378	-9.0036697	10.08378	9.0036697	-0.46843001	0.10731	17.924759	33.030689	289.05814	426.38885	289.05814	426.38885	1	1	1	1	0	0	0	0	2	2	6	6	15	30	2	1	4	3	9	14	6	9	21.442099	43.152969	1.4294733	1.4384323	7	11	0	0	0	6	16	0	0	2	2	1	0	0	0	2.2906082	2.3793309	-2.1609256	-2.6042557	-0.63632387	-0.24387982	0.6890161	0.23678838	2.1639042	2.6154985	-2.1051879	-2.5909228	-0.54315341	-0.17640714	0.76243216	0.32845327	2.2676179	2.6672683	-1.8467311	-2.367903	-0.46584502	-0.057066884	0.83215487	0.37809446	2.4730387	2.8581016	7.517242	20.429312	1	1	0.11111111	0.071428575	6	6	15	30	1	1	9	14	1	4	1	3	0.11111111	0.21428572	8	23	0	0	6.6902347	10.767585	4.7422132	9.087513	3.8867514	7.7320509	4.6902347	8.3533716	4.3045306	6.3928652	2.5884144	4.6453547	2.1606836	3.4940169	3.1498299	4.1825218	0	0	0	0	1.0251669	0.93958217	0.74922007	0.67737144	5	7	10.974861	12.304895	3.7383287	13.562845	-7.2143283	-30.700155	-1.7968237	-13.880427	2.81E-14	0.000104352	0	9.54E-07	4.41E+10	4.73E+09	-2.1266143	-4.6309695	4.41E+10	4.73E+09	-9.3024273	-18.904526	3.0067604	4.5649104	10.603499	36.036366	6.0265961	8.0574627	5.4175043	16.819729	-0.74657285	-0.79130137	-0.42395213	-0.30057958	0.1107562	-0.075934716	1.9421742	2.3768787	-0.85410458	-1.00028	-0.3109673	-0.22797537	0.18222699	0.008868216	2.0490565	2.4392507	-0.40451828	-0.52274829	-0.22441636	-0.12419958	0.21903294	0.037370674	2.2351949	2.6311598	0	0.084309824	2.2947249	3.9207654	4.812336	6.2528572	1.98517	3.4369354	1.0787467	1.8056401	1.3375965	1.8165219	-1.5128956	-2.4120409	0	0	4.2130013	4.2916951	3.4272532	5.7391272	-0.99534768	0.025243491	4.669693	14	14	8.5867472	1.0300694	1.1250165	3.2016389	0.015242485	7.1111112	12.071428	3.2396693	4.6799998	2	3.96	4.6822257	8.8920784	2.0043066	3.3579626	1.163252	2.7844419	1.0427351	2.1328046	2	3	1	1	0	0	1.5829999	1.83	-1.35428	-1.56615	2.2786722	2.9147229	-37453.254	-54652.992	-151074.63	-317332.88	-65.738998	-19.576481	-9.7634802	-9.5352898	9.7634802	9.5352898	-0.52048999	-0.16328999	3.4539573	5.7068038	0	0.24081214	0.2197127	0.75918788	0.87003046	6	6	1	1	1	2	0	0	0.86843967	1.1110516	-0.86843967	-1.1110516	0.33535516	0.20853199	0.37710103	0.27952012	2.2085397	57.884182	21.326929	12.796158	0	11.190562	0	8.6190128	10.324173	12.949531	14.708499	0	0	0	24.509808	43.257484	36.764713	68.49794	0	0	0	0	5.6825762	13.566921	13.566921	7.7675405	0.13689101	0.64653033	0.86215472	0.62975144	0.55904639	0.16263857	0.082642525	0.35346967	0.13784528	0.37024856	0.44095358	0.19083108	0.055202752	84.80999	202.24535	82.608978	131.14182	21.334461	19.386389	46.367134	32.335918	48.568142	103.43945	25.032671	12.949531	0.40000001	0.42857143	0.66666669	0.75	2.2523966	3.6102579	-34802.977	-50014.441	-147909.92	-311049.41	-66.16375	-34.598629	-10.13341	-8.9932098	10.13341	8.9932098	-0.53333998	-0.059549998	546.25262	1583.37	131.54427	332.94666	414.70837	1318.4205	546.25262	1515.3728	186.17635	395.84283	360.07629	1098.2474	0	89.279724	131.17712	234.58125	131.17712	234.58125	3	4	0	0	2.1149399	2.8697526	1	1	0.66666669	0.2857143	1.3848	2.37462	0	0	7.7454643	40.055065	0	23.862217	25.385227	0	27.047791	2.7567475	0	0	0	0	88.215919	52.929554	0	0	0	135.63197	3.3401301	5.7058702	23.862217	23.862217	0	16.78553	25.385227	0	3.185575	2.7567475	0	20.338671	88.215919	52.929554	7.7454643	5.2587838	0	133.30406	2.0357063	2.9764688	1.3603938	1.5203946	0	0.86425203	37.299999	41.990002	0.7642045	0.59167278	4.1699252	4.8073549	2.1498685	2.7276127	6.0047355	7.3018894	131.17712	234.58125	163.00017	283.83539	119.125	204.625	140.922	238.45441	0	19.249496	0	5.6825762	81.251015	171.75883	14.708499	24.140093	27.133842	24.932074	5.1870356	2.89429	0.24457401	0.26204771	2.9850645	2.6130502	2.1763763	1.5852876	1.1845843	0.7383998	0.50616491	0.32982132	0.21275362	0.17609684	0.053081296	0.059082456	0.008875222	0.01067106	0	6.29E-05	390.75	594.75	216.25	339.375	162.5	272.625	141.5	248	126.375	216.75	99.5	160.375	49.125	63	23.375	23.375	6.5192022	6.6708322	6.5	6.745369	0.5	1.2247449	0.5	0.5	0.70710677	0.5	0.5	1	-1.9857337	-2.351337	-1.9747437	-2.3372891	-1.965909	-2.3353164	-5.3330188	-6.0793777	-5.2645407	-5.872829	-5.2019258	-5.4459238	1.1461706	1.2404902	178.25	148	220.375	153.625	134.625	99.875	47.625	44	16.75	19.25	3.875	6.875	0.75	1	0	0.125	0.10692307	0.080696926	0.027385158	0.027721774	1.2909263	0.56664526	1.1777029	0.5166105	1.3776584	0.38751554	1.7136083	0.44215903	1.8850405	0.58465278	1.8234909	1.0306466	0.69628382	1.7113376	0.45777273	1.4457945	0.63568568	0.090601921	1.9806424	0.47554246	2.8348019	1.2155293	3.443589	1.9290433	3.8107338	2.5310562	4.7928071	3.3217373	5.0870528	3.3125484	0	3.4518209	1.2314278	1.327345	258.23682	380.36456	318	504.875	629.875	749	333.875	331.75	148.875	142.25	51	52.75	17.375	22	3.875	6.875	0.75	1	0	0.125	451.625	601	113.5	178.125	14.25	42.375	3.375	8.75	0.625	2.75	0	0	0	0	122.12299	192.26199	88	315	9	17	40	68
Caffeine	"2,3,4,5-tetrafluorobenzoic acid"	Yes	DB	O=C1N(C)C(=O)c2n(C)cnc2N1C	Fc1c(F)c(F)cc(C(=O)O)c1F	3.5541387	2.2338448	-60616.941	-80824.484	-330648.41	-317595.84	9.2007999	-234.66519	-8.96031	-10.26578	8.96031	10.26578	-0.34132001	-1.58837	26.75193	17.485586	372.06012	309.4657	372.06012	309.4657	1	1	1	1	0	0	0	0	3	2	5	6	24	15	0	2	3	4	14	13	4	10	42.81982	26.951874	1.7841592	1.7967917	8	7	0	0	4	10	2	0	4	0	2	2	0	0	0	2.247865	2.7396185	-2.4536171	-2.0723548	-0.27941167	-0.70944542	0.10598757	0.64431518	2.4786618	2.2547381	-2.6267395	-2.1336906	-0.17823356	-0.46954423	0.24075854	0.90823406	2.3914192	2.2275538	-2.1531734	-1.8502694	0.010782566	-0.46500623	0.29583871	0.83220214	2.7730138	2.4696221	20.10807	7.9564142	0	1	0	0.07692308	5	6	25	15	2	1	15	13	2	1	0	1	0	0.07692308	18	8	0	0	10.455666	10.171208	8.1827011	5.9446702	5.5773501	3.5773504	6.0165076	4.1712084	6.536581	5.9472647	4.1079278	3.0110102	0.5	1.8273503	0.66666669	2.4831634	0	0	0	0	1.1018099	1.5089056	0.80527008	1.1054504	6	6	-19.307463	17.391426	41.652439	11.232672	-81.687416	-16.703375	-76.522942	-8.3607998	0.000436039	0.000748322	0	0	1.36E+12	1.30E+12	-2.7155745	-4.0906477	1.36E+12	1.30E+12	-15.601119	-9.8691206	7.8322568	2.603271	12.189993	12.169463	7.730341	11.915536	5.164475	8.3425751	-0.84105462	-0.69426793	-0.43118259	-0.47760245	-0.11418443	0.052992847	2.345499	2.0194006	-1.0014238	-0.85433799	-0.29680276	-0.28588715	-0.037	0.37246957	2.3107893	2.0341032	-0.48707736	-0.40845996	-0.12930878	-0.22401294	0.007412363	0.21946798	2.616025	2.2318723	0.036673535	7.81E-07	5.9740539	3.3205025	6.9794235	4.0772519	6.9794235	1.0655011	0.63815767	2.2575035	0.63823229	2.585382	-1.938237	-2.6477664	0	0	5.0606093	4.7713499	5.1533413	3.6628823	0.000187805	-0.99952918	14	3.6730509	10.726212	14	1.0018578	1.0040859	0.000111973	4.5672503	10.515555	11.076923	3.5387523	4.0221605	1.4545455	2.0833333	7.0346155	7.8932562	2.2854667	2.7760561	0.91422778	1.399105	1.1483842	1.6855478	6	2	0	1	0	0	-0.60399997	2.224	-0.68832999	-2.5342	3.9682689	2.5396857	-60812.363	-80370.563	-329817.06	-316541.56	-31.29137	-243.69939	-9.1410704	-10.48117	9.1410704	10.48117	-0.38602	-1.76422	4.8692617	3.4897966	0	0.40492293	0.34755552	0.6030007	0.65244585	10	6	2	1	0	1	0	0	1.5985926	1.3971018	-1.5985926	-1.3971018	0.20835082	0.21058382	0.2050059	0.23435642	108.10454	0	21.236927	6.4739256	4.2653861	0	17.890114	36.083382	0	10.324173	12.949531	14.708499	17.440542	0	0	12.254904	0	0	0	0	23.817272	19.249496	23.817272	13.566921	13.566921	0	7.7675405	0.70561028	0.52837461	0.15284531	0.54580867	0.15284531	0.30341074	0.29438972	0.47162536	0.84715468	0.45419136	0.1415444	0.16821462	151.49696	78.629486	32.816418	81.223907	32.816418	45.151733	63.20649	70.184402	181.88704	67.589981	30.390074	25.032671	0.33333334	0.33333334	0.5	0.5	3.9123623	2.418442	-53926.449	-73988.125	-319119.19	-303681.81	-47.614262	-232.44107	-8.9703598	-10.65532	8.9703598	10.65532	-0.53068	-1.53131	1209.5897	1237.7699	487.85779	430.19345	726.50513	807.57727	1204.8164	1237.769	622.51453	438.5257	582.22906	797.64282	4.8460689	1.6013401	214.70346	148.81389	214.70346	148.81389	4	4	0	0	2.4957504	2.525377	2	1	0.42857143	0.76923078	0.42109999	1.9412	3.1243138	0	31.897676	7.7454643	0	36.484074	0	25.385227	26.618963	27.047791	65.794373	0	0	0	16.78553	17.643185	0	0	59.087322	59.840454	4.9381499	3.3233299	47.724434	23.862217	21.808937	59.840454	3.1243138	61.869297	2.7567475	3.185575	2.3279202	0	16.78553	17.643185	10.088739	7.7454643	98.691559	0	2.3193624	2.0814083	1.9344759	1.4356025	0.44416571	0.001838883	58.439999	37.299999	0.61744827	0.6193822	4.9068904	4.7004399	2.2940331	2.3667052	7.362936	7.1310229	214.70346	148.81389	241.15387	175.56915	176.25	128.625	204.73689	155.55164	32.816418	0	0	0	108.39793	101.73495	66.371155	14.708499	32.816418	27.133842	1.8182803	3.6925125	0.23681289	0.10655154	2.8686626	3.0287228	2.4035611	2.7842512	1.5731322	2.3340082	0.55920309	0.98088562	0.21493635	0.25682947	0.047772031	0.058040719	0.000505434	0.001930759	0	0	487	289.5	294.125	155.75	223.25	99.5	177.625	69.75	138.125	53.25	114	41.375	78.375	29.875	58.625	19.875	0.5	0.5	0.5	6.5192022	0.70710677	6.5	0.5	0.70710677	0.5	1	0.70710677	1.5811388	-2.6971712	-2.1517303	-2.6862466	-2.1458304	-2.6308494	-2.1060944	-5.0812378	-5.2186069	-4.9571161	-5.0796647	-4.9015346	-5.0408554	1.1927823	1.1842812	253.125	225.125	357.125	392.5	218.125	309.875	67.75	94.875	21.75	21.625	4.625	5.125	0.125	0.375	0	0	0.09742441	0.22864321	0.026038002	0.07526882	0.74118751	0.45591018	0.65735382	0.54620498	0.73542285	0.65634489	0.96832788	0.90180421	1.2738143	1.1415763	1.2781007	1.3455182	0.87271971	1.2909832	0.5578447	1.2456737	0.26508075	0.76741248	0.66608649	0.6023038	0.95081586	0.64457923	1.2040219	1.7393435	1.4012042	3.9116409	3.135484	5.4974937	5.3640709	6.0885491	0	0	1.3115474	1.2252095	330.14438	281.99258	433	345.5	831	746.875	522.125	552.875	246	326.375	67.75	98.875	21.75	22.75	4.625	5.25	0.125	0.375	0	0	577.875	521.75	165	160.375	27.875	16.5	0	4	0	1.125	0	0.125	0	0	194.194	194.08299	258	226	25	21	76	64
Paracetamol	"2,5-dihydroxybenzoic acid"	No	Pa TS	O=C(Nc1ccc(O)cc1)C	O=C(O)c1c(O)ccc(O)c1	2.6221473	1.9278307	-46027.703	-52141.316	-211907.94	-224010.98	-59.09457	-157.04944	-8.4655199	-9.0704298	8.4655199	9.0704298	0.25455999	-0.71551001	22.785137	19.528757	342.47772	309.97165	342.47772	309.97165	1	0	1	0	0	2	0	2	2	4	6	6	20	17	2	4	4	8	11	11	7	6	31.909237	26.325609	1.5954618	1.5485653	8	7	0	0	0	9	6	0	1	0	2	4	0	0	0	2.2054572	2.5185201	-2.2998581	-2.1790559	-0.61590123	-0.72540045	0.62525588	0.77662277	2.2784643	2.2126939	-2.3489609	-2.0990958	-0.55154735	-0.6787557	0.67019856	0.76044512	2.3865898	2.3801017	-1.9821142	-1.8778206	-0.44730929	-0.55335695	0.78438872	0.91218925	2.5906546	2.5047712	11.456863	7.517242	1	1	0.090909094	0.090909094	6	6	20	17	1	1	11	11	2	1	2	1	0.18181819	0.090909094	13	10	0	0	8.2675848	8.4307213	6.1648631	5.4819398	4.809401	3.7320509	5.5604777	4.4307213	5.1815405	5.1090608	3.2490981	2.8629785	2.3213673	1.9880339	3.2103434	2.7996597	0	0	0	0	1.0283333	1.1787456	0.74203622	0.85601568	7	5	-13.880193	1.3677019	5.5964031	7.298017	-42.233067	-26.509089	-31.804945	-21.094666	0.000179171	2.59E-05	0	0	2.58E+11	9.12E+12	-3.8982153	-3.0418937	2.58E+11	9.12E+12	-16.360397	-16.943624	3.7313185	3.8340919	10.004702	18.516424	8.5968523	11.330233	10.428119	5.414422	-0.81409049	-0.76451999	-0.45780459	-0.49571544	0.082701199	0.20508564	2.0724747	2.0273855	-0.99736053	-0.85433644	-0.31261334	-0.3769843	0.12389528	0.18654704	2.2220063	2.1771691	-0.46823248	-0.43204907	-0.23143777	-0.25353113	0.20670979	0.29541913	2.373507	2.30511	0.025435461	0.016467709	2.8072677	3.9023383	7.0392466	8.382843	2.7336121	1.5741148	1.0882716	0.15333086	1.0881463	0.43280509	-1.4732229	-0.97073793	0	0	4.4597535	4.5922117	4.2467012	3.8383641	-0.001280073	-1.0071826	9.8922091	4.8523588	14	14	1.0098538	1.1616346	0.000763623	2.9608347	9.090909	9.090909	4.1326532	3.5999999	3.2653062	2.2145329	6.1692924	6.5231295	2.6813617	2.4867532	2.0340402	1.4780163	1.5038276	1.474674	3	4	2	3	0	0	0.889	1.002	-1.23238	-0.63037997	3.1528637	1.6834623	-46165.371	-52327.266	-211401.44	-222857.33	-63.83979	-160.15762	-8.8845196	-8.9086304	8.8845196	8.9086304	0.086259998	-0.54935002	4.2307181	3.6851006	0	0.14663438	0.34230289	0.88946933	0.68720376	6	6	1	1	1	1	0	0	1.091136	1.380411	-1.091136	-1.380411	0.20358108	0.21284539	0.32977641	0.26065391	38.243385	0	25.520063	31.921736	0	0	8.6190128	0	23.273705	30.972517	0	14.708499	0	0	49.019615	36.764713	0	0	0	0	0	0	0	13.566921	13.566921	7.9044313	23.30262	0.73069018	0.4541643	0.42426834	0.48687986	0.12923095	0.24378651	0.26930982	0.54583573	0.57573169	0.51312011	0.14007887	0.30204919	121.40208	68.686447	70.490967	73.634254	21.471352	36.869541	44.745056	82.55056	95.656166	77.602753	23.273705	45.681019	0.42857143	0.40000001	0.75	0.66666669	2.3593779	2.3030715	-42345.938	-48358.547	-206280.09	-219516.5	-64.435822	-157.81122	-8.5842695	-8.9949198	8.5842695	8.9949198	0.14544	-0.73500001	998.0589	829.25946	143.75471	279.73093	872.00146	561.58496	980.36157	817.203	158.908	275.6701	746.61365	539.98218	92.537231	13.607198	166.14714	151.23701	166.14714	151.23701	4	3	0	0	2.5695226	2.3196065	1	1	0.72727275	0.72727275	1.3506	0.796	25.385227	50.770454	23.269535	7.7454643	23.862217	0	0	25.385227	0	27.047791	0	0	0	0	70.572739	52.929554	0	0	41.326191	10.486856	4.2410498	3.67309	23.862217	23.862217	25.385227	50.770454	0	25.385227	5.2434282	13.672431	20.767498	0	70.572739	52.929554	5.2587838	7.7454643	33.326015	0	2.6814387	2.0062168	1.2461143	1.6021501	0.4276492	0.25745091	49.330002	77.760002	0.68403846	0.68403846	4.4594316	4.4594316	2.5872664	2.2397416	6.5690522	6.6242061	166.14714	151.23701	203.71646	180.0446	147	130.75	175.56148	155.17566	13.566921	0	5.6825762	0	107.8005	66.551064	12.949531	14.708499	32.816418	54.267685	1.42339	2.5008378	0.20253021	0.092176251	2.9295132	3.109823	2.310179	2.7635522	1.2408469	1.7670438	0.53220707	0.95126337	0.21274824	0.45190966	0.03194708	0.11176746	0	0.004601853	0	0	441.375	344.125	257	195.625	191.875	140.25	162.5	110.375	137.25	93.5	101.25	78.875	62	53	29.375	29.75	6.5383482	6.7268119	0.86602539	0.5	6.4031243	6.9641943	0.5	0.5	0.70710677	0.5	0.86602539	1	-2.1081312	-2.1523285	-2.0949643	-2.0944726	-2.0442076	-2.0852094	-4.6884875	-5.345026	-4.546155	-5.2010722	-4.4195576	-5.0147071	1.1931926	1.1703476	184.875	258.75	225.125	329	134.25	228.375	45.25	99	15.5	35	2.75	8.25	0	0.375	0	0	0.1009772	0.2647059	0.016923077	0.075877689	0.38018149	0.80521184	0.45126364	0.77359337	0.6897828	0.80763388	0.80959594	0.88296282	0.90600407	0.88754177	0.64773017	0.95448613	0.93258959	0.73359936	1.2423031	0.64064586	0.20847005	0.14564246	0.54942191	0.44519278	0.76547641	0.86896348	0.86720431	1.277265	0.870175	1.6963717	1.7265495	2.2372875	0	5.4224677	0	0	1.2569081	1.2381494	303.52258	277.93494	381.5	344.125	744.75	792.25	430.25	527.125	186.5	273.125	61.25	109.75	19.375	37.125	2.75	8.375	0	0.375	0	0	559.875	533.5	205.125	198.125	52.25	44.75	16	10.75	3.875	2.125	0	0.125	0	0	151.16499	154.121	166	148	11	14	50	52
Hydroquinone	"2,6-bis(pyridin-4-ylmethylene)cyclohexanone"	Yes	DB	Oc1ccc(O)cc1	O=C1C(=Cc2ccncc2)CCCC1=Cc1ccncc1	2.2655861	1.3461474	-34394.949	-75118.977	-132538.2	-496320.44	-65.657272	55.353298	-8.7336998	-9.8353701	8.7336998	9.8353701	0.23301999	-0.98316997	16.164759	45.350689	274.88693	524.6626	274.88693	524.6626	1	0	1	0	0	1	0	2	2	3	6	12	14	37	2	0	4	3	8	21	6	17	20.283419	51.691124	1.4488156	1.3970574	6	18	0	0	0	6	16	0	0	2	2	1	0	0	0	2.2646422	1.4911635	-2.1692731	-2.5853856	-0.75684702	-0.62274903	0.79791343	0.7212947	2.1309874	2.5764983	-1.9700137	-2.4667964	-0.70276606	-0.53807992	0.79322523	0.80591482	2.3751178	2.7041984	-1.8550557	-2.3247874	-0.59695941	-0.49986199	0.9400999	0.85431087	2.4445145	2.8513131	6.5592418	21.089312	0	2	0	0.086956523	6	12	14	39	0	3	8	23	1	2	0	2	0	0.086956523	8	24	0	0	5.9831276	14.493353	4.2038283	11.697498	3.309401	10.394823	3.9831276	12.07914	3.7876937	10.3265	2.2685809	7.086761	1.8213673	5.8498411	2.6329932	7.7491498	0	0	0	0	1.0499356	0.97003597	0.75463432	0.69676048	5	12	0.53364009	41.567719	5.5413613	7.8435397	-14.992929	-5.4164519	-11.889457	11.60407	8.16E-15	0.000342808	0	0	3.66E+11	4.32E+08	-2.503916	-2.2426279	3.66E+11	4.32E+08	-13.231646	-20.769424	3.250742	11.769341	4.6241078	14.603319	3.6309934	10.350426	3.1034725	17.020521	-0.76621825	-0.76820958	-0.46372244	-0.35722438	0.18543673	0.096310295	1.8931462	2.5191774	-0.76267397	-0.80574083	-0.311885	-0.26386139	0.15752824	0.16445385	2.110517	2.6402943	-0.43245378	-0.51739538	-0.25147852	-0.21605732	0.28108415	0.19305076	2.1841278	2.808722	0	0.040185627	1.7703366	5.8735123	4.9581981	5.9331222	1.4276696	5.9331222	0.85245848	3.6809394	0.85214829	3.7091198	-0.91941267	-4.5999193	0	0	3.4274228	9.0945826	3.0372181	8.3759003	-0.003532042	0.064850129	9.4504375	14	14	8.1734495	1.0237448	1.2745868	0.002109406	0.039316468	6.125	15.879017	2.52	8.0222225	1.8	4.4875345	4.3645353	10.782346	1.6948504	5.3316064	1.1498824	2.9333537	0.9246543	2.7374868	2	3	2	0	0	0	1.29	2.3469999	-0.66097999	-2.40013	2.2433197	0.83001328	-34511.742	-75231.398	-132479.31	-493489.31	-73.92952	48.319618	-8.5236101	-9.8687496	8.5236101	9.8687496	0.12799001	-0.37344	3.030412	8.4594545	0	0.21303344	0.090328947	0.78696656	0.9447847	6	20	1	3	0	4	0	0	0.8377021	1.1907359	-0.8377021	-1.1907359	0.25941595	0.15561366	0.42954472	0.24130306	0	96.993057	33.978584	42.653858	0	0	0	8.458519	20.648346	0	0	0	0	0	49.019615	104.05045	0	0	0	0	0	0	0	0	24.932074	15.535081	0	0.69640094	0.91002107	0.54164976	0.46549305	0.13034795	0.089978911	0.30359903	0.089978911	0.45835027	0.53450698	0.17325108	0	82.998199	252.15588	64.554695	128.98251	15.535081	24.932074	36.183426	24.932074	54.626926	148.10544	20.648346	0	0.40000001	0.5	0.66666669	1	2.2192328	1.0571939	-32066.877	-69081.297	-129397.34	-486791.44	-65.979332	49.760181	-8.7619305	-10.06505	8.7619305	10.06505	0.17335001	-0.88077003	427.53601	4911.3618	91.079468	435.98367	336.45654	4560.1182	427.53601	4826.6216	149.84116	3737.0273	277.69485	617.0528	0	557.28174	119.18163	277.08795	119.18163	277.08795	3	6	0	0	1.9704664	4.2157989	1	3	1	0.095238097	1.0978	3.6966	50.770454	0	0	39.258671	0	23.862217	0	0	0	6.37115	0	6.37115	0	0	70.572739	139.43016	0	91.891586	10.486856	0	2.97716	8.3285999	0	23.862217	50.770454	33.57106	0	0	10.486856	12.7423	0	0	70.572739	196.03539	0	40.97398	0	0	1.8412997	3.975086	1.3539026	1.4031755	0	0.79685974	40.459999	42.849998	0.8112781	0.48250595	4	5.523562	1.9905418	3.3153193	5.649457	8.4747124	119.18163	277.08795	145.91438	396.60544	104.875	284.875	127.77341	304.09558	0	24.932074	0	0	80.151016	232.30864	0	8.458519	27.133842	24.932074	2.1986532	0.21837118	0.28940561	0.19735868	3.0693126	2.7894678	2.5533705	2.278909	1.0295597	1.1431601	0.43906951	0.42755598	0.17743479	0.19745789	0.020964067	0.060794227	0	0	0	0	367.375	819.125	208.5	492.5	151.375	360.75	132.5	309.375	113.875	271.25	98.25	230.75	57.875	153.125	22.375	87.25	6.5	2.5	0.5	1.8027756	6.5192022	0.70710677	0.5	17.507141	0.5	17.5	1	0.5	-1.9749132	-2.3404732	-1.949054	-2.3328452	-1.9296148	-2.3300622	-4.4403486	-4.9017472	-4.4254093	-4.897315	-4.3248544	-4.8951054	1.1331062	1.2807571	169.5	318.25	200	393.75	93.375	251.125	32.25	81.5	11.5	28.625	1.25	7.75	0	0	0	0	0.0867052	0.079348579	0.010377359	0.025050504	0.33929408	0.26695827	0.32038036	0.35707536	0.30413321	0.42280793	0.35941282	0.41072738	0.47265422	0.47716016	0.52830249	0.48303998	0.44361633	0.68191886	0.69890308	0.68438983	0.2438675	0.17217164	0.5475356	0.12572543	0.9750604	0.45436046	1.3431569	0.25423905	1.8991296	0.41659632	2.5391667	1.1438149	0	0	0	0	1.2089783	1.4104903	240.49232	472.70795	290.75	666.75	605.5	1190.875	328.875	662.25	121.5	267.125	39.375	81.5	13.125	28.625	1.375	7.75	0	0	0	0	436	872.625	128.875	268.5	28.125	16	7.125	0	1.625	0	0.125	0	0	0	110.112	276.33899	62	994	7	29	36	106
Benzoic acid	"2,9-dimethylphenanthroline"	Yes	DB	O=C(O)c1ccccc1	Cc1nc2c3nc(C)ccc3ccc2cc1	2.4179432	2.1958368	-37354.219	-54667.871	-151621.02	-332092.5	-67.955673	72.403679	-10.08378	-8.7974005	10.08378	8.7974005	-0.46843001	-0.66224003	17.924759	34.841515	289.05814	433.76276	289.05814	433.76276	1	0	1	0	0	1	0	1	2	2	6	14	15	28	2	0	4	2	9	16	6	14	21.442099	36.283421	1.4294733	1.2958364	7	14	0	0	0	6	12	0	0	2	2	0	0	0	0	2.2906082	1.7648867	-2.1609256	-2.2646115	-0.63632387	-0.64734256	0.6890161	0.6521098	2.1639042	2.2455089	-2.1051879	-2.1378665	-0.54315341	-0.54828161	0.76243216	0.73401833	2.2676179	2.4004881	-1.8467311	-1.9729075	-0.46584502	-0.46556768	0.83215487	0.84734434	2.4730387	2.5680187	7.517242	15.758484	1	0	0.11111111	0	6	16	15	30	1	0	9	18	1	2	1	0	0.11111111	0	8	14	0	0	6.6902347	11.120955	4.7422132	9.3585291	3.8867514	8.4641018	4.6902347	9.7067423	4.3045306	7.7371836	2.5884144	5.3764782	2.1606836	4.4820509	3.1498299	6.1041903	0	0	0	0	1.0251669	0.95533943	0.74922007	0.68595529	5	7	10.974861	45.536324	3.7383287	5.6371088	-7.2143283	11.698812	-1.7968237	20.175058	2.81E-14	0.000625896	0	0	4.41E+10	2.53E+09	-2.1266143	-0.61606419	4.41E+10	2.53E+09	-9.3024273	-12.415001	3.0067604	15.521564	10.603499	13.460442	6.0265961	4.2019644	5.4175043	8.4762459	-0.74657285	-0.74775046	-0.42395213	-0.40393275	0.1107562	0.045430157	1.9421742	2.3804238	-0.85410458	-0.71521991	-0.3109673	-0.2797555	0.18222699	0.12473916	2.0490565	2.5403593	-0.40451828	-0.48025504	-0.22441636	-0.21064748	0.21903294	0.20277701	2.2351949	2.7072949	0	0.012500581	2.2947249	4.1469598	4.812336	3.7687886	1.98517	3.7687886	1.0787467	2.9786642	1.3375965	3.0308723	-1.5128956	-3.7925928	0	0	4.2130013	7.5378995	3.4272532	6.5089045	-0.99534768	0.11743379	4.669693	14	14	7.8780365	1.0300694	1.4378061	3.2016389	0.074295856	7.1111112	11.111111	3.2396693	4.3491125	2	2.0799999	4.6822257	7.4682131	2.0043066	2.8372352	1.163252	1.3266538	1.0427351	1.3243173	2	2	1	0	0	0	1.5829999	3.3633299	-1.35428	-3.18874	2.2786722	2.4957414	-37453.254	-54733.879	-151074.63	-331609.34	-65.738998	56.577801	-9.7634802	-8.7885799	9.7634802	8.7885799	-0.52048999	-0.78982002	3.4539573	6.5344863	1	0.24081214	0.29131266	0.75918788	0.71216196	6	16	1	3	1	0	0	0	0.86843967	0.82964736	-0.86843967	-0.82964736	0.33535516	0.11704017	0.37710103	0.30100992	2.2085397	43.408497	21.326929	38.991417	0	0	0	0	10.324173	0	14.708499	0	0	0	24.509808	62.005161	36.764713	49.019615	0	0	0	0	11.365152	13.566921	0	7.7675405	0	0.64653033	0.94450337	0.62975144	0.5976367	0.16263857	0.055496659	0.35346967	0.055496659	0.37024856	0.4023633	0.19083108	0	84.80999	193.4247	82.608978	122.38993	21.334461	11.365152	46.367134	11.365152	48.568142	82.399918	25.032671	0	0.40000001	0.42857143	0.66666669	0.75	2.2523966	2.2918468	-34802.977	-49987.672	-147909.92	-324064.06	-66.16375	53.43837	-10.13341	-8.9124002	10.13341	8.9124002	-0.53333998	-0.78937	546.25262	1803.0162	131.54427	524.33057	414.70837	1281.8126	546.25262	1799.8893	186.17635	1271.826	360.07629	515.15417	0	16.036047	131.17712	204.78984	131.17712	204.78984	3	4	0	0	2.1149399	2.9423392	1	3	0.66666669	0.375	1.3848	3.3998401	0	0	7.7454643	33.57106	0	0	25.385227	0	27.047791	5.513495	0	0	0	0	88.215919	115.29331	0	0	0	66.652031	3.3401301	6.6518002	23.862217	0	0	33.57106	25.385227	0	3.185575	5.513495	0	9.4342031	88.215919	105.85911	7.7454643	0	0	66.652031	2.0357063	2.9764254	1.3603938	2.0316045	0	0.33278221	37.299999	25.780001	0.7642045	0.58587331	4.1699252	5.1699252	2.1498685	2.6473958	6.0047355	7.7225761	131.17712	204.78984	163.00017	303.6116	119.125	218	140.922	240.3985	0	11.365152	0	0	81.251015	184.88315	14.708499	0	27.133842	11.365152	5.1870356	3.8974671	0.24457401	0.38148168	2.9850645	2.6415353	2.1763763	1.6983842	1.1845843	0.60529107	0.50616491	0.20904724	0.21275362	0.14170806	0.053081296	0.099303685	0.008875222	0.07202936	0	0.049696397	390.75	720.375	216.25	421.125	162.5	325	141.5	289.5	126.375	254.25	99.5	191.25	49.125	105.75	23.375	51.5	6.5192022	0.5	6.5	6.5	0.5	6.5192022	0.5	0.5	0.70710677	0.5	0.5	1	-1.9857337	-2.429723	-1.9747437	-2.4283853	-1.965909	-2.4282086	-5.3330188	-10.084272	-5.2645407	-10.081903	-5.2019258	-9.854207	1.1461706	1.2184999	178.25	136.625	220.375	148.125	134.625	91.375	47.625	43.875	16.75	25.25	3.875	16.5	0.75	10.5	0	6.125	0.10692307	0.077692308	0.027385158	0.056994818	1.2909263	0.44901979	1.1777029	0.32520574	1.3776584	0.10203794	1.7136083	0.10698095	1.8850405	0.21372484	1.8234909	0.86334544	0.69628382	1.1946968	0.45777273	0.54464108	0.63568568	0.13762803	1.9806424	0.74120969	2.8348019	2.6984403	3.443589	3.8593318	3.8107338	3.8001211	4.7928071	3.8755538	5.0870528	3.855824	0	3.8146071	1.2314278	1.3743246	258.23682	386.46259	318	531.125	629.875	794.25	333.875	329.875	148.875	119.125	51	43.875	17.375	25.25	3.875	16.5	0.75	10.5	0	6.125	451.625	657.625	113.5	181.75	14.25	27.75	3.375	0	0.625	0	0	0	0	0	122.12299	208.26399	88	396	9	26	40	88
Benzoic acid	2-acetaminopyridine	Yes	DB	O=C(O)c1ccccc1	O=C(Nc1ncccc1)C	2.4179432	1.6901822	-37354.219	-40130.609	-151621.02	-180429.55	-67.955673	-2.1639299	-10.08378	-9.1307001	10.08378	9.1307001	-0.46843001	0.048719998	17.924759	20.656343	289.05814	321.58701	289.05814	321.58701	1	1	1	1	0	0	0	0	2	2	6	6	15	18	2	1	4	3	9	10	6	5	21.442099	29.407166	1.4294733	1.6337314	7	7	0	0	0	6	8	0	0	2	2	1	0	0	0	2.2906082	2.1712205	-2.1609256	-2.2681541	-0.63632387	-0.54808342	0.6890161	0.54188466	2.1639042	2.2715805	-2.1051879	-2.350914	-0.54315341	-0.48493838	0.76243216	0.58003455	2.2676179	2.28438	-1.8467311	-1.9705222	-0.46584502	-0.37503234	0.83215487	0.71354872	2.4730387	2.5650096	7.517242	11.683656	1	1	0.11111111	0.1	6	6	15	18	1	1	9	10	1	2	1	2	0.11111111	0.2	8	11	0	0	6.6902347	7.3973413	4.7422132	5.6648631	3.8867514	4.309401	4.6902347	4.9831276	4.3045306	4.7876935	2.5884144	2.9746051	2.1606836	1.7886752	3.1498299	2.4855986	0	0	0	0	1.0251669	1.0011324	0.74922007	0.73154396	5	6	10.974861	-29.770695	3.7383287	3.2328453	-7.2143283	-58.396286	-1.7968237	-47.555199	2.81E-14	9.53E-05	0	0	4.41E+10	1.72E+12	-2.1266143	-1.5449438	4.41E+10	1.72E+12	-9.3024273	-13.698631	3.0067604	4.5822005	10.603499	11.245021	6.0265961	9.9693613	5.4175043	10.841088	-0.74657285	-0.79162675	-0.42395213	-0.39801317	0.1107562	0.071026325	1.9421742	1.9853952	-0.85410458	-0.99750942	-0.3109673	-0.3154946	0.18222699	0.11026383	2.0490565	2.0674369	-0.40451828	-0.46814024	-0.22441636	-0.2015515	0.21903294	0.17990832	2.2351949	2.2781887	0	0.032271869	2.2947249	3.8762951	4.812336	5.7814941	1.98517	2.954596	1.0787467	0.85943282	1.3375965	0.86099726	-1.5128956	-1.4574617	0	0	4.2130013	4.2917113	3.4272532	3.9215868	-0.99534768	0.003656639	4.669693	14	14	9.4353266	1.0300694	1.0244626	3.2016389	0.002183955	7.1111112	8.1000004	3.2396693	4	2	3.1111112	4.6822257	5.1775813	2.0043066	2.4106653	1.163252	1.7853307	1.0427351	1.2481415	2	3	1	1	0	0	1.5829999	0.37	-1.35428	-0.64744997	2.2786722	1.8812789	-37453.254	-40231.797	-151074.63	-180005.09	-65.738998	-11.74343	-9.7634802	-9.2404099	9.7634802	9.2404099	-0.52048999	-0.087420002	3.4539573	3.9242423	0	0.24081214	0.19051948	0.75918788	0.85693365	6	6	1	1	1	1	0	0	0.86843967	0.94200397	-0.86843967	-0.94200397	0.33535516	0.23695342	0.37710103	0.3303965	2.2085397	48.289749	21.326929	17.061544	0	11.190562	0	8.6190128	10.324173	12.949531	14.708499	0	0	0	24.509808	24.509808	36.764713	12.254904	0	0	0	0	5.6825762	13.566921	13.566921	7.7675405	0.13689101	0.64653033	0.79038244	0.62975144	0.36399943	0.16263857	0.12567224	0.35346967	0.20961756	0.37024856	0.63600057	0.19083108	0.083945319	84.80999	121.92558	82.608978	56.1511	21.334461	19.386389	46.367134	32.335918	48.568142	98.110405	25.032671	12.949531	0.40000001	0.5	0.66666669	1	2.2523966	1.4757317	-34802.977	-36223.215	-147909.92	-174152.16	-66.16375	-15.70447	-10.13341	-9.0038004	10.13341	9.0038004	-0.53333998	-0.13426	546.25262	722.97534	131.54427	134.54851	414.70837	605.18298	546.25262	706.21918	186.17635	147.48718	360.07629	537.92804	0	37.560081	131.17712	154.26151	131.17712	154.26151	3	3	0	0	2.1149399	2.3043399	1	1	0.66666669	0.5	1.3848	1.04	0	0	7.7454643	40.055065	0	23.862217	25.385227	0	27.047791	0	0	0	0	0	88.215919	70.143913	0	0	0	35.653934	3.3401301	3.8540699	23.862217	23.862217	0	16.78553	25.385227	0	3.185575	0	0	20.338671	88.215919	70.143913	7.7454643	5.2587838	0	33.326015	2.0357063	2.5688248	1.3603938	1.142372	0	0.46147326	37.299999	41.990002	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.4245358	6.0047355	6.2958374	131.17712	154.26151	163.00017	186.11868	119.125	136	140.922	162.10973	0	19.249496	0	5.6825762	81.251015	97.133438	14.708499	24.140093	27.133842	24.932074	5.1870356	2.6175725	0.24457401	0.15224038	2.9850645	2.9087403	2.1763763	1.9940976	1.1845843	1.1372718	0.50616491	0.58165598	0.21275362	0.2934866	0.053081296	0.12818694	0.008875222	0.032178119	0	0	390.75	421.875	216.25	236.875	162.5	181.875	141.5	161.875	126.375	141.125	99.5	102.375	49.125	51.375	23.375	24.25	6.5192022	6.98212	6.5	6.9641943	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.5	0.5	-1.9857337	-2.1230078	-1.9747437	-2.108331	-1.965909	-2.1026845	-5.3330188	-5.9608984	-5.2645407	-5.8821073	-5.2019258	-5.80023	1.1461706	1.1798542	178.25	180.75	220.375	207.875	134.625	141.5	47.625	58.5	16.75	26.25	3.875	10.625	0.75	2.375	0	0	0.10692307	0.16357388	0.027385158	0.065637067	1.2909263	0.77732164	1.1777029	0.58903909	1.3776584	0.4366425	1.7136083	0.57938564	1.8850405	0.76616251	1.8234909	1.5577226	0.69628382	1.2762901	0.45777273	1.5283999	0.63568568	0.37016514	1.9806424	0.99946821	2.8348019	1.5211492	3.443589	1.7690749	3.8107338	2.3083372	4.7928071	3.0846617	5.0870528	3.9813585	0	0	1.2314278	1.2440281	258.23682	287.47342	318	357.625	629.875	694.75	333.875	376.75	148.875	183.875	51	70.875	17.375	29.75	3.875	10.625	0.75	2.375	0	0	451.625	514	113.5	168.875	14.25	42.375	3.375	12.375	0.625	3.5	0	0	0	0	122.12299	136.15399	88	126	9	9	40	44
Benzoic acid	2-aminopyrimidine	Yes	DB	O=C(O)c1ccccc1	Nc1ncccn1	2.4179432	0.95363986	-37354.219	-27697.217	-151621.02	-104811.52	-67.955673	47.145351	-10.08378	-9.1813402	10.08378	9.1813402	-0.46843001	0.11101	17.924759	13.673965	289.05814	253.72643	289.05814	253.72643	1	1	1	1	0	0	0	0	2	2	6	6	15	12	2	1	4	3	9	7	6	3	21.442099	18.655022	1.4294733	1.5545852	7	4	0	0	0	6	5	0	0	3	2	0	0	0	0	2.2906082	2.2149367	-2.1609256	-2.1002254	-0.63632387	-0.60985523	0.6890161	0.6794576	2.1639042	2.0465481	-2.1051879	-2.3310177	-0.54315341	-0.56205976	0.76243216	0.73674124	2.2676179	2.1058962	-1.8467311	-1.7840523	-0.46584502	-0.44749516	0.83215487	0.8343038	2.4730387	2.3523557	7.517242	7.4460349	1	0	0.11111111	0	6	6	15	12	1	0	9	7	1	2	1	0	0.11111111	0	8	6	0	0	6.6902347	5.112884	4.7422132	3.7038283	3.8867514	2.2320509	4.6902347	2.6986706	4.3045306	3.3938468	2.5884144	1.9189532	2.1606836	0.66666669	3.1498299	1	0	0	0	0	1.0251669	1.0185274	0.74922007	0.75847256	5	4	10.974861	-58.362286	3.7383287	1.5336196	-7.2143283	-74.438385	-1.7968237	-70.445778	2.81E-14	-3.85E-14	0	0	4.41E+10	3.91E+08	-2.1266143	0.14258873	4.41E+10	3.91E+08	-9.3024273	-12.481221	3.0067604	6.0888572	10.603499	7.2884545	6.0265961	4.4610162	5.4175043	3.9926043	-0.74657285	-0.76535171	-0.42395213	-0.3910588	0.1107562	0.11663698	1.9421742	1.7433718	-0.85410458	-1.3350935	-0.3109673	-0.32303315	0.18222699	0.19751079	2.0490565	1.8069786	-0.40451828	-0.40963238	-0.22441636	-0.20651537	0.21903294	0.23918632	2.2351949	2.0301716	0	0	2.2947249	4.8773456	4.812336	5.2096348	1.98517	1.2937713	1.0787467	-0.44202545	1.3375965	-0.44173494	-1.5128956	-0.4685736	0	0	4.2130013	3.3339388	3.4272532	2.7514935	-0.99534768	0.000684702	4.669693	14	14	10.164201	1.0300694	1.0056897	3.2016389	0.000408335	7.1111112	5.1428571	3.2396693	2.34375	2	1.5	4.6822257	3.0094769	2.0043066	1.2239324	1.163252	0.68499804	1.0427351	0.52619946	2	3	1	2	0	0	1.5829999	-0.77499998	-1.35428	-0.61036003	2.2786722	1.6563457	-37453.254	-27755.076	-151074.63	-105250.48	-65.738998	29.961161	-9.7634802	-9.52631	9.7634802	9.52631	-0.52048999	-0.12502	3.4539573	2.6532764	1	0.24081214	0.32302067	0.75918788	0.6769793	6	6	1	1	1	0	0	0	0.86843967	0.74794418	-0.86843967	-0.74794418	0.33535516	0.26568368	0.37710103	0.36173296	2.2085397	33.491833	21.326929	12.796158	0	17.238026	0	15.681574	10.324173	0	14.708499	0	0	0	24.509808	12.254904	36.764713	0	0	0	0	0	11.365152	13.566921	6.6511192	7.7675405	0	0.64653033	0.83543593	0.62975144	0.2765027	0.16263857	0.16456407	0.35346967	0.16456407	0.37024856	0.72349727	0.19083108	0	84.80999	91.462494	82.608978	30.271175	21.334461	18.016272	46.367134	18.016272	48.568142	79.207588	25.032671	0	0.40000001	0.25	0.66666669	0.33333334	2.2523966	1.0812335	-34802.977	-23922.387	-147909.92	-99538.516	-66.16375	32.174641	-10.13341	-9.0920296	10.13341	9.0920296	-0.53333998	-0.18970001	546.25262	269.49234	131.54427	87.051598	414.70837	182.44075	546.25262	269.49234	186.17635	182.31543	360.07629	87.176926	0	0	131.17712	109.47877	131.17712	109.47877	3	3	0	0	2.1149399	1.6833389	1	1	0.66666669	0.85714287	1.3848	0.058800001	0	32.897186	7.7454643	33.57106	0	0	25.385227	0	27.047791	0	0	0	0	0	88.215919	52.071899	0	0	0	1.8990928	3.3401301	2.6444399	23.862217	0	0	33.57106	25.385227	0	3.185575	0	0	1.8990928	88.215919	84.969086	7.7454643	0	0	0	2.0357063	1.8463409	1.3603938	1.1771994	0	0	37.299999	51.799999	0.7642045	0.86312056	4.1699252	3.8073549	2.1498685	1.7608353	6.0047355	5.2548308	131.17712	109.47877	163.00017	125.39017	119.125	93.375	140.922	117.46461	0	11.365152	0	17.742489	81.251015	56.407505	14.708499	15.681574	27.133842	29.107641	5.1870356	3.4159548	0.24457401	0.10893409	2.9850645	3.2137928	2.1763763	2.4748547	1.1845843	1.4406142	0.50616491	0.75800657	0.21275362	0.48937231	0.053081296	0.28843337	0.008875222	0.16121691	0	0.051881805	390.75	333.25	216.25	188.625	162.5	138.125	141.5	121.625	126.375	106.125	99.5	88.375	49.125	47.625	23.375	23.25	6.5192022	0.5	6.5	0.5	0.5	0.70710677	0.5	6	0.70710677	0.5	0.5	6.0207973	-1.9857337	-2.2004313	-1.9747437	-2.1923416	-1.965909	-2.146373	-5.3330188	-7.0825419	-5.2645407	-7.0798969	-5.2019258	-6.9385414	1.1461706	1.1242946	178.25	143.375	220.375	150.25	134.625	116.125	47.625	59	16.75	35.125	3.875	20.125	0.75	10.25	0	3.25	0.10692307	0.31583712	0.027385158	0.17368962	1.2909263	1.0123649	1.1777029	0.81210136	1.3776584	0.98542249	1.7136083	1.2148788	1.8850405	1.4591317	1.8234909	1.4317856	0.69628382	0.41048238	0.45777273	0.43337172	0.63568568	0.79982483	1.9806424	1.7424307	2.8348019	2.2507718	3.443589	2.4262066	3.8107338	2.4336507	4.7928071	2.55374	5.0870528	2.5244613	0	2.5717111	1.2314278	1.1746405	258.23682	221.76997	318	260.5	629.875	640	333.875	369.625	148.875	191.125	51	84	17.375	43.625	3.875	21.125	0.75	10.25	0	3.25	451.625	496.625	113.5	219.375	14.25	75	3.375	25	0.625	8.5	0	1	0	0	122.12299	95.104996	88	42	9	5	40	30
Caffeine	2-iodo-4-nitroaniline	Yes	DB	O=C1N(C)C(=O)c2n(C)cnc2N1C	Ic1c(N)ccc([N+](=O)[O-])c1	3.5541387	7.2220101	-60616.941	-51560.938	-330648.41	-217571.98	9.2007999	39.144032	-8.96031	-9.3446503	8.96031	9.3446503	-0.34132001	-0.89903998	26.75193	23.047964	372.06012	337.98184	372.06012	337.98184	1	1	1	1	0	0	0	0	3	0	5	6	24	16	0	1	3	1	14	11	4	8	42.81982	32.880585	1.7841592	2.0550365	8	6	0	0	0	10	5	1	4	2	2	2	0	0	0	2.247865	2.4406667	-2.4536171	-2.1879628	-0.27941167	-0.64137042	0.10598757	0.70381874	2.4786618	2.2262478	-2.6267395	-2.3277686	-0.17823356	-0.45374086	0.24075854	0.90780777	2.3914192	2.3599837	-2.1531734	-1.8749554	0.010782566	-0.32912689	0.29583871	1.0373371	2.7730138	2.5636983	20.10807	9.6520348	0	1	0	0.090909094	5	6	25	16	2	1	15	11	2	2	0	1	0	0.090909094	18	9	0	0	10.455666	8.4307213	8.1827011	7.6085739	5.5773501	3.2320509	6.0165076	3.8533711	6.536581	5.1090608	4.1079278	3.8831956	0.5	1.7380339	0.66666669	2.4663265	0	0	0	0	1.1018099	1.7384164	0.80527008	1.3200516	6	6	-19.307463	32.280052	41.652439	7.2910275	-81.687416	10.474707	-76.522942	19.11874	0.000436039	0.00044601	0	0	1.36E+12	1.36E+10	-2.7155745	-1.8809195	1.36E+12	1.36E+10	-15.601119	-7.5036979	7.8322568	3.4747348	12.189993	8.3651543	7.730341	2.3951037	5.164475	8.6440334	-0.84105462	-0.80779225	-0.43118259	-0.41832924	-0.11418443	0.073392384	2.345499	2.0230293	-1.0014238	-1.3343596	-0.29680276	-0.23584154	-0.037	0.30291125	2.3107893	2.1722922	-0.48707736	-0.49111092	-0.12930878	-0.14192887	0.007412363	0.39391008	2.616025	2.3685195	0.036673535	3.80E-07	5.9740539	4.126442	6.9794235	4.4402566	6.9794235	1.5399814	0.63815767	2.1853299	0.63823229	2.1853299	-1.938237	-2.9306509	0	0	5.0606093	4.7125077	5.1533413	4.8202796	0.000187805	0	14	14	10.726212	14	1.0018578	1	0.000111973	0	10.515555	9.090909	3.5387523	3.5999999	1.4545455	2.2145329	7.0346155	8.4931231	2.2854667	3.3384309	0.91422778	2.0401163	1.1483842	2.5776095	6	4	0	2	0	0	-0.60399997	2.3940001	-0.68832999	-2.8875101	3.9682689	5.6652451	-60812.363	-51509.602	-329817.06	-216631.97	-31.29137	50.058659	-9.1410704	-9.73773	9.1410704	9.73773	-0.38602	-1.04098	4.8692617	4.8808746	1	0.40492293	0.2142659	0.6030007	0.78573424	10	6	2	1	0	1	0	0	1.5985926	0.89677238	-1.5985926	-0.89677238	0.20835082	0.30354428	0.2050059	0.33611533	108.10454	34.249454	21.236927	16.824192	4.2653861	17.238026	17.890114	0	0	0	12.949531	6.6995511	17.440542	0	0	59.244919	0	0	0	0	0	19.249496	0	13.566921	33.931049	0	6.6511192	0.70561028	0.7295689	0.15284531	0.57096803	0.15284531	0.23211256	0.29438972	0.27043113	0.84715468	0.42903197	0.1415444	0.038318556	151.49696	127.55659	32.816418	99.827087	32.816418	40.582169	63.20649	47.281719	181.88704	75.011223	30.390074	6.6995511	0.33333334	0.5	0.5	1	3.9123623	6.6204047	-53926.449	-45780.406	-319119.19	-209725.28	-47.614262	36.502621	-8.9703598	-9.2231998	8.9703598	9.2231998	-0.53068	-1.1167001	1209.5897	1728.6765	487.85779	370.39642	726.50513	1358.2803	1204.8164	1728.6764	622.51453	1103.8494	582.22906	610.12598	4.8460689	14.701252	214.70346	174.8383	214.70346	174.8383	4	3	0	1	2.4957504	2.5588028	2	1	0.42857143	0	0.42109999	1.7816	3.1243138	32.897186	31.897676	7.0856161	0	1.6596429	0	50.935009	26.618963	0	65.794373	0	0	0	16.78553	52.929554	0	0	59.087322	62.295502	4.9381499	5.0225801	47.724434	7.0856161	21.808937	0	3.1243138	52.59465	2.7567475	0	2.3279202	5.513495	16.78553	85.826744	10.088739	0	98.691559	56.782009	2.3193624	2.1345739	1.9344759	1.43636	0.44416571	0.001315889	58.439999	71.839996	0.61744827	0.68403846	4.9068904	4.4594316	2.2940331	2.3710012	7.362936	6.6055841	214.70346	174.8383	241.15387	200.00885	176.25	151.875	204.73689	177.27182	32.816418	0	0	17.742489	108.39793	114.88273	66.371155	33.931049	32.816418	17.742489	1.8182803	1.9282036	0.23681289	0.51356131	2.8686626	2.9772513	2.4035611	2.6571753	1.5731322	1.6778822	0.55920309	0.43304861	0.21493635	0.11433436	0.047772031	0.003581337	0.000505434	0	0	0	487	626.125	294.125	361.5	223.25	252.875	177.625	199.75	138.125	163.875	114	131.125	78.375	92.375	58.625	58.625	0.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.5	0.5	0.5	0.70710677	1	-2.6971712	-2.4405963	-2.6862466	-2.4196119	-2.6308494	-2.4060729	-5.0812378	-4.5542669	-4.9571161	-4.4197769	-4.9015346	-4.0265222	1.1927823	1.1742011	253.125	141.375	357.125	187	218.125	145	67.75	28.625	21.75	5	4.625	0.25	0.125	0	0	0	0.09742441	0.042016808	0.026038002	0.003128911	0.74118751	0.37720466	0.65735382	0.49356356	0.73542285	0.54501188	0.96832788	0.36962801	1.2738143	0.25134397	1.2781007	0.20024318	0.87271971	0.81381476	0.5578447	1.3286873	0.26508075	0.98914176	0.66608649	1.5370866	0.95081586	2.1023407	1.2040219	2.235512	1.4012042	2.4632335	3.135484	3.1547103	5.3640709	0	0	0	1.3115474	1.3080159	330.14438	313.26071	433	409.75	831	871.125	522.125	513.125	246	231.625	67.75	48.125	21.75	10.625	4.625	0.625	0.125	0	0	0	577.875	729.75	165	326.125	27.875	86.625	0	19.5	0	5.625	0	0.375	0	0	194.194	264.022	258	152	25	14	76	52
Artemisinin	"3,5-dihydroxybenzoic acid"	No	LN	O=C1C(C)C2C34OOC(C)(OC3O1)CCC4C(C)CC2	O=C(O)c1cc(O)cc(O)c1	3.8050928	2.7258492	-88182.25	-52139.219	-667016.75	-220800.75	-154.65057	-154.95021	-10.56012	-9.4043903	10.56012	9.4043903	0.87564999	-0.65706003	45.079445	19.528757	456.67719	311.51248	456.67719	311.51248	0	0	0	0	1	2	1	2	4	4	0	6	42	17	0	4	4	8	20	11	12	6	58.156837	26.325609	1.3846866	1.5485653	15	7	0	0	0	22	6	0	0	0	5	4	0	0	0	1.8182865	2.4734974	-2.8763011	-2.1788616	-0.46847317	-0.88367081	0.48142555	0.88094282	2.9546874	2.2058206	-2.9138391	-2.1007159	-0.40296918	-0.82975924	0.52481794	0.82573944	2.9398463	2.3828726	-2.6583734	-1.876619	-0.33618459	-0.68470001	0.60764611	1.0314761	3.1623287	2.5013564	30.756554	7.517242	0	1	0	0.090909094	0	6	45	17	1	1	23	11	3	1	0	1	0	0.090909094	44	10	0	0	14.120955	8.4307213	12.25642	5.4819398	10.215178	3.7320509	10.292529	4.4307213	9.4617796	5.0922241	7.713058	2.8569953	6.0543661	1.9820508	6.0990243	2.7828231	7	0	7	0	1.0725014	1.1866871	0.76930565	0.85601568	7	5	67.720932	-6.5134506	15.392588	7.3318558	-3.2059937	-33.649204	10.423069	-28.349508	0.004222634	1.90E-14	0	0	2.59E+12	9.98E+12	-9.7782021	-3.9360998	2.59E+12	9.98E+12	-3.9392874	-19.261129	8.5961571	3.7553384	13.212008	13.573532	33.304897	10.748863	13.629063	5.2996974	-0.79150105	-0.76418877	-0.38651478	-0.54186893	-0.01928976	0.25106299	3.1303203	2.0232759	-0.89714968	-0.85424954	-0.31035468	-0.40519106	-0.002505066	0.19428326	3.1423492	2.1758916	-0.53425395	-0.43065318	-0.21040775	-0.2878764	0.10722204	0.35236517	3.3267074	2.3023217	0.21797732	0	6.1551886	3.9317663	6.7819748	8.3585844	6.7819748	1.6424289	0.72404015	0.14953811	0.72404015	0.42494568	-2.328289	-0.95766878	0	0	0.95388722	4.5851541	7.165029	3.8374166	0	-1.0064926	14	4.564497	14	14	1	1.0849712	0	3.351505	13.648394	9.090909	4.2631578	3.5999999	1.6952908	2.5	13.022482	6.5231295	4.0571489	2.4867532	1.6103241	1.6685418	2.6417074	1.474674	5	4	0	3	0	0	3.582	1.0779999	-3.4716799	-0.63037997	3.2725534	2.787184	-88505.227	-52327.199	-655666.63	-220156.47	-124.02571	-160.09251	-10.87649	-9.1146603	10.87649	9.1146603	0.70187002	-0.65344	7.0486565	3.6813622	0	0.54197603	0.3495774	0.76507992	0.65042257	19	6	4	1	1	1	0	0	1.578668	1.3463296	-1.578668	-1.3463296	0.169572	0.21643844	0.19891214	0.26719239	98.274422	0	4.2653861	31.921736	0	0	0	0	12.263453	30.972517	14.708499	14.708499	0	0	44.851616	36.764713	37.495354	0	0	7.2334704	0	7.2334704	0	16.070677	13.566921	2.503756	23.30262	0.78448415	0.4541643	0.47116494	0.48687986	0.10538135	0.24378651	0.21551585	0.54583573	0.52883506	0.51312011	0.1101345	0.30204919	192.12025	68.686447	115.38834	73.634254	25.807903	36.869541	52.779854	82.55056	129.51176	77.602753	26.971952	45.681019	0.42857143	0.40000001	0.75	0.66666669	3.6450274	2.7770584	-82636.43	-48356.441	-653627.19	-215817.16	-158.23212	-155.70544	-10.78035	-9.3817701	10.78035	9.3817701	-0.15042999	-0.62782001	2210.6523	903.94269	1038.6576	315.99796	1466.22	587.94476	1916.4272	903.94269	1121.4878	380.82236	776.37323	523.1203	312.79126	0	244.9001	151.23701	244.9001	151.23701	4	3	1	0	2.7981894	2.4218071	4	1	0.1	0	2.3949001	0.796	0	50.770454	7.7454643	7.7454643	81.819725	0	0	25.385227	17.643185	27.047791	0	0	0	0	0	52.929554	75.473625	0	99.978043	10.486856	6.8046999	3.67309	73.293228	23.862217	0	50.770454	17.643185	25.385227	8.5265026	13.672431	0	0	75.473625	52.929554	7.7454643	7.7454643	99.978043	0	2.4099162	2.1062138	1.8617485	1.6067336	1.1251426	0	53.990002	77.760002	0.51481563	0.68403846	5.523562	4.4594316	2.5399911	2.2633255	8.4195395	6.6190095	244.9001	151.23701	367.00107	180.0446	263.25	129.875	281.14902	158.7179	30.537619	0	0	0	160.29349	66.551064	33.029301	14.708499	30.537619	54.267685	5.3953252	1.8800777	0.23970899	0.1020296	2.6517773	3.1298106	1.7756623	2.805258	0.80558389	1.8853585	0.39811906	0.89712256	0.18423676	0.42572266	0.050205711	0.11208505	0.004379716	0.005288134	0	0	578.125	351.75	340.375	202.25	271.25	144.5	245	113.625	218.5	93.25	157.125	78	79.625	56.125	31.75	35.75	7.228416	0.5	7.1763501	0.5	0.5	0.70710677	0.70710677	1.118034	0.70710677	0.86602539	0.70710677	1.5811388	-2.2570698	-2.1207926	-2.2559736	-2.1148448	-2.2545061	-2.1092982	-5.4111814	-5.2414937	-5.3114209	-5.1380877	-5.095974	-5.1262751	1.2020918	1.1834626	230.75	253.875	274.625	320.125	173.75	232.5	66.125	91.125	24.25	34.375	5.75	9.125	0.5	0.625	0	0	0.089400925	0.25432527	0.023469388	0.081408143	1.1877036	0.49295691	1.0598711	0.52960432	1.0759208	0.55663717	1.2929488	0.52759928	1.5141792	0.54118603	1.8226515	0.51535076	1.5276124	0.48021302	1.2021793	0.6716758	0.81477576	0.21882923	2.2796693	0.33668777	3.7727251	0.62518436	4.1858115	1.1570171	4.3511286	1.3376679	4.5800614	2.4066796	5.3393946	5.6016212	0	0	1.4401109	1.2257613	407.4339	281.66171	586.75	345.25	831.625	813.5	411	539.5	177.75	278.5	66.125	103	24.25	36.75	5.75	9.25	0.5	0.625	0	0	600.875	559.625	136.375	219.375	4	46	0	11.875	0	2.375	0	0.125	0	0	282.336	154.121	627	150	48	13	122	52
Artemisinin	"3,5-dinitrobenzoic acid "	No	LN	O=C1C(C)C2C34OOC(C)(OC3O1)CCC4C(C)CC2	O=[N+]([O-])c1cc([N+](=O)[O-])cc(C(=O)O)c1	3.8050928	3.3271108	-88182.25	-75666.391	-667016.75	-355250.38	-154.65057	-52.651482	-10.56012	-11.76731	10.56012	11.76731	0.87564999	-2.14852	45.079445	21.999172	456.67719	353.16461	456.67719	353.16461	0	1	0	1	1	0	1	0	4	2	0	6	42	19	0	2	4	4	20	15	12	8	58.156837	35.549362	1.3846866	1.8710191	15	7	0	0	0	22	4	0	0	2	5	6	0	0	0	1.8182865	2.6709969	-2.8763011	-2.1070769	-0.46847317	-0.60564363	0.48142555	0.66309261	2.9546874	2.3159897	-2.9138391	-2.1254365	-0.40296918	-0.53219718	0.52481794	0.68578243	2.9398463	2.3702374	-2.6583734	-1.9018711	-0.33618459	-0.41121328	0.60764611	0.78769881	3.1623287	2.5198505	30.756554	7.8428278	0	3	0	0.2	0	6	45	19	1	3	23	15	3	1	0	3	0	0.2	44	10	0	0	14.120955	11.585422	12.25642	7.114933	10.215178	3.7320509	10.292529	4.4307213	9.4617796	6.9135914	7.713058	3.5872922	6.0543661	1.9820508	6.0990243	2.7828231	7	0	7	0	1.0725014	1.3564636	0.76930565	1.0062274	7	6	67.720932	49.54631	15.392588	10.560834	-3.2059937	10.463477	10.423069	24.965782	0.004222634	-2.81E-14	0	0	2.59E+12	3.21E+09	-9.7782021	-4.2243958	2.59E+12	3.21E+09	-3.9392874	-18.446764	8.5961571	3.1055405	13.212008	16.72304	33.304897	10.914153	13.629063	14.502304	-0.79150105	-0.69599873	-0.38651478	-0.49029005	-0.01928976	0.17757317	3.1303203	2.1745486	-0.89714968	-0.85460079	-0.31035468	-0.4044345	-0.002505066	0.21722755	3.1423492	2.2276015	-0.53425395	-0.49550107	-0.21040775	-0.24086788	0.10722204	0.26997957	3.3267074	2.3854113	0.21797732	0	6.1551886	7.8472252	6.7819748	6.4922385	6.7819748	3.5408614	0.72404015	1.3551633	0.72404015	1.6280295	-2.328289	-2.5887227	0	0	0.95388722	6.5820422	7.165029	4.7899346	0	-0.99899948	14	4.0006523	14	14	1	1.0079421	0	4.1178613	13.648394	13.066667	4.2631578	5.3650794	1.6952908	3.5	13.022482	8.8159332	4.0571489	3.5065129	1.6103241	2.228224	2.6417074	2.060879	5	8	0	1	0	0	3.582	1.564	-3.4716799	-2.9347401	3.2725534	3.9128222	-88505.227	-75890.57	-655666.63	-352612.69	-124.02571	-28.60635	-10.87649	-11.55603	10.87649	11.55603	0.70187002	-2.24698	7.0486565	4.4032984	1	0.54197603	0.48489839	0.76507992	0.51510161	19	6	4	1	1	3	0	0	1.578668	1.6202172	-1.578668	-1.6202172	0.169572	0.18001568	0.19891214	0.20212434	98.274422	24.509808	4.2653861	35.31567	0	0	0	0	12.263453	10.324173	14.708499	28.107601	0	0	44.851616	0	37.495354	0	0	7.2334704	0	7.2334704	0	16.070677	81.429016	2.503756	7.7675405	0.78448415	0.31914783	0.47116494	0.47583219	0.10538135	0.47583219	0.21551585	0.68085217	0.52883506	0.52416778	0.1101345	0.20501997	192.12025	59.825478	115.38834	89.196556	25.807903	89.196556	52.779854	127.62833	129.51176	98.257248	26.971952	38.431774	0.42857143	0.33333334	0.75	0.5	3.6450274	3.5673704	-82636.43	-68530.063	-653627.19	-344292.22	-158.23212	-77.226967	-10.78035	-11.72736	10.78035	11.72736	-0.15042999	-2.16886	2210.6523	1726.8816	1038.6576	837.36212	1466.22	889.51947	1916.4272	1726.8816	1121.4878	884.44879	776.37323	842.4328	312.79126	0	244.9001	187.45381	244.9001	187.45381	4	4	1	1	2.7981894	2.8532743	4	1	0.1	0.80000001	2.3949001	1.2012	0	0	7.7454643	21.916697	81.819725	0	0	127.25524	17.643185	27.047791	0	0	0	0	0	52.929554	75.473625	0	99.978043	5.513495	6.8046999	4.67101	73.293228	38.033447	0	0	17.643185	127.25524	8.5265026	3.185575	0	5.513495	75.473625	52.929554	7.7454643	7.7454643	99.978043	0	2.4099162	2.1384521	1.8617485	1.8365109	1.1251426	0	53.990002	128.94	0.51481563	0.56650949	5.523562	4.9068904	2.5399911	2.5597928	8.4195395	7.5440364	244.9001	187.45381	367.00107	210.80423	263.25	156.375	281.14902	184.15395	30.537619	0	0	0	160.29349	71.089195	33.029301	82.570595	30.537619	27.133842	5.3953252	1.6927176	0.23970899	0.09874709	2.6517773	3.0067844	1.7756623	2.7530308	0.80558389	2.3087735	0.39811906	0.98992032	0.18423676	0.44867045	0.050205711	0.14615072	0.004379716	0.037878044	0	0	578.125	525.5	340.375	301.125	271.25	208.625	245	156.75	218.5	122.25	157.125	98.125	79.625	81.125	31.75	62.5	7.228416	0.5	7.1763501	0.5	0.5	0.70710677	0.70710677	0.5	0.70710677	0.5	0.70710677	1	-2.2570698	-2.474782	-2.2559736	-2.4458213	-2.2545061	-2.4361746	-5.4111814	-5.9327955	-5.3114209	-5.9039087	-5.095974	-5.7451763	1.2020918	1.2186936	230.75	257	274.625	374.75	173.75	337.625	66.125	133.25	24.25	47.75	5.75	14.625	0.5	3.5	0	0	0.089400925	0.2330737	0.023469388	0.094098881	1.1877036	0.4623296	1.0598711	0.39108536	1.0759208	0.32935503	1.2929488	0.29600853	1.5141792	0.2368294	1.8226515	0.46901372	1.5276124	0.5531106	1.2021793	0.6102438	0.81477576	0.11524251	2.2796693	0.12601645	3.7727251	0.16286252	4.1858115	0.67457551	4.3511286	1.3770181	4.5800614	2.4703655	5.3393946	3.6255412	0	0	1.4401109	1.2830439	407.4339	336.99158	586.75	432.375	831.625	996	411	684.625	177.75	393.875	66.125	137.25	24.25	48.625	5.75	14.75	0.5	3.5	0	0	600.875	739	136.375	309.875	4	56.25	0	4	0	0.875	0	0.125	0	0	282.336	212.11699	627	354	48	21	122	72
Pyrrolidone	"3,5-dinitrobenzoic acid "	Yes	DB	O=C1NCCC1	O=[N+]([O-])c1cc([N+](=O)[O-])cc(C(=O)O)c1	3.8248222	3.3271108	-26206.326	-75666.391	-96502.063	-355250.38	-44.429642	-52.651482	-9.9327898	-11.76731	9.9327898	11.76731	1.52703	-2.14852	13.609551	21.999172	241.62013	353.16461	241.62013	353.16461	1	1	1	1	0	0	0	0	1	2	0	6	13	19	1	2	2	4	6	15	3	8	20.454231	35.549362	1.5734024	1.8710191	4	7	0	0	0	7	4	0	1	2	1	6	0	0	0	2.2356269	2.6709969	-2.4219031	-2.1070769	-0.5039835	-0.60564363	0.41262397	0.66309261	2.6072671	2.3159897	-2.524698	-2.1254365	-0.48087785	-0.53219718	0.36757794	0.68578243	2.5895712	2.3702374	-2.1946924	-1.9018711	-0.3041096	-0.41121328	0.55134887	0.78769881	2.8609173	2.5198505	9.2704487	7.8428278	0	3	0	0.2	0	6	13	19	1	3	6	15	2	1	0	3	0	0.2	12	10	0	0	4.4057775	11.585422	3.5295687	7.114933	2.6213202	3.7320509	2.6986706	4.4307213	2.8938468	6.9135914	2.161231	3.5872922	1.3535534	1.9820508	1.4082483	2.7828231	0	0	0	0	0.9712525	1.3564636	0.73887861	1.0062274	3	6	11.419573	49.54631	7.8887615	10.560834	-18.1514	10.463477	-18.343103	24.965782	0.000475249	-2.81E-14	0	0	8.97E+11	3.21E+09	-1.6925874	-4.2243958	8.97E+11	3.21E+09	-10.616255	-18.446764	2.4075651	3.1055405	4.6026363	16.72304	19.465874	10.914153	-0.19170381	14.502304	-0.84743094	-0.69599873	-0.41714808	-0.49029005	0.053093534	0.17757317	2.0343549	2.1745486	-1.1654902	-0.85460079	-0.34246147	-0.4044345	0.016158475	0.21722755	2.0078773	2.2276015	-0.52240324	-0.49550107	-0.21967815	-0.24086788	0.14959785	0.26997957	2.2625525	2.3854113	0.24504514	0	2.0011773	7.8472252	4.6474586	6.4922385	2.5469499	3.5408614	-0.27458835	1.3551633	-0.27458835	1.6280295	-0.22737682	-2.5887227	0	0	1.0135922	6.5820422	2.2958357	4.7899346	0	-0.99899948	14	4.0006523	14	14	1	1.0079421	0	4.1178613	4.1666665	13.066667	1.6326531	5.3650794	0.97959185	3.5	3.1522384	8.8159332	1.1519974	3.5065129	0.64338934	2.228224	0.60522842	2.060879	2	8	1	1	0	0	-0.405	1.564	0.00436	-2.9347401	3.3725078	3.9128222	-26311.287	-75890.57	-96559.266	-352612.69	-51.712818	-28.60635	-10.28507	-11.55603	10.28507	11.55603	1.31565	-2.24698	2.3251252	4.4032984	1	0.34937301	0.48489839	0.70911866	0.51510161	5	6	1	1	0	3	0	0	0.65623641	1.6202172	-0.65623641	-1.6202172	0.33680174	0.18001568	0.5423854	0.20212434	47.485954	24.509808	0	35.31567	0	0	8.6190128	0	12.949531	10.324173	0	28.107601	0	0	8.701313	0	0	0	0	0	0	0	0	13.566921	81.429016	0.13689101	7.7675405	0.70857805	0.31914783	0.24497285	0.47583219	0.14983456	0.47583219	0.29142195	0.68085217	0.75502712	0.52416778	0.14158741	0.20501997	64.806282	59.825478	22.405125	89.196556	13.703812	89.196556	26.653343	127.62833	69.054497	98.257248	12.949531	38.431774	0.33333334	0.33333334	0.5	0.5	3.6123884	3.5673704	-23947.609	-68530.063	-93333.883	-344292.22	-48.73769	-77.226967	-9.4938097	-11.72736	9.4938097	11.72736	1.1921999	-2.16886	209.33469	1726.8816	71.057747	837.36212	144.22516	889.51947	203.38647	1726.8816	90.910721	884.44879	108.9137	842.4328	9.5102673	0	91.459625	187.45381	91.459625	187.45381	2	4	0	1	1.568341	2.8532743	1	1	0	0.80000001	-0.1036	1.2012	18.01075	0	5.2587838	21.916697	23.862217	0	18.439579	127.25524	0	27.047791	0	0	0	0	0	52.929554	37.736813	0	0	5.513495	2.22437	4.67101	23.862217	38.033447	0	0	18.01075	127.25524	0	3.185575	0	5.513495	37.736813	52.929554	23.698362	7.7454643	0	0	1.2497499	2.1384521	1.2176223	1.8365109	0.61865163	0	29.1	128.94	0.91829586	0.56650949	3.5849626	4.9068904	1.4294733	2.5597928	4.7962174	7.5440364	91.459625	187.45381	115.18266	210.80423	87.625	156.375	108.77003	184.15395	13.566921	0	5.6825762	0	51.916496	71.089195	12.949531	82.570595	19.249496	27.133842	4.6173053	1.6927176	0.20615879	0.09874709	3.0937526	3.0067844	1.9276944	2.7530308	1.0172039	2.3087735	0.58424115	0.98992032	0.3019253	0.44867045	0.12104802	0.14615072	0.023477187	0.037878044	0	0	275.875	525.5	152.875	301.125	127	208.625	119.375	156.75	109.375	122.25	85.375	98.125	29	81.125	11.5	62.5	6.5383482	0.5	6.5192022	0.5	0.5	0.70710677	0.5	0.5	0.5	0.5	0.70710677	1	-1.8467046	-2.474782	-1.8396996	-2.4458213	-1.8360082	-2.4361746	-5.8002653	-5.9327955	-5.6671758	-5.9039087	-5.5642829	-5.7451763	1.115465	1.2186936	160.375	257	161.875	374.75	94.875	337.625	43	133.25	20.125	47.75	8.25	14.625	1.5	3.5	0	0	0.17814961	0.2330737	0.069109946	0.094098881	1.3469571	0.4623296	1.2558124	0.39108536	1.5146338	0.32935503	1.686355	0.29600853	1.8090171	0.2368294	1.5906721	0.46901372	0.30876905	0.5531106	0.66413158	0.6102438	0.99113613	0.11524251	2.4341803	0.12601645	3.0692322	0.16286252	3.1519494	0.67457551	3.1186779	1.3770181	3.4092491	2.4703655	3.9006975	3.6255412	0	0	1.1625339	1.2830439	212.14436	336.99158	246.625	432.375	525.25	996	268.375	684.625	129.875	393.875	53.625	137.25	22.625	48.625	8.25	14.75	1.5	3.5	0	0	364.875	739	106.5	309.875	35	56.25	10.625	4	2.5	0.875	0	0.125	0	0	85.105995	212.11699	26	354	2	21	26	72
Paracetamol	3-isochromanone	No	Pa TS	O=C(Nc1ccc(O)cc1)C	O=C1OCc2c(cccc2)C1	2.6221473	4.7865443	-46027.703	-43889.508	-211907.94	-208265.63	-59.09457	-59.483761	-8.4655199	-9.8746996	8.4655199	9.8746996	0.25455999	-0.14906999	22.785137	22.778343	342.47772	320.84747	342.47772	320.84747	1	1	1	1	0	0	0	0	2	1	6	6	20	19	2	0	4	1	11	11	7	8	31.909237	26.181297	1.5954618	1.3779631	8	9	0	0	0	9	8	0	1	0	2	2	0	0	0	2.2054572	1.9624009	-2.2998581	-2.4257746	-0.61590123	-0.52961111	0.62525588	0.59316224	2.2784643	2.4564161	-2.3489609	-2.4049468	-0.55154735	-0.42902583	0.67019856	0.69137299	2.3865898	2.5107741	-1.9821142	-2.1611769	-0.44730929	-0.40189573	0.78438872	0.72723144	2.5906546	2.718421	11.456863	11.619656	1	0	0.090909094	0	6	6	20	20	1	1	11	12	2	2	2	0	0.18181819	0	13	13	0	0	8.2675848	7.6817985	6.1648631	6.0401111	4.809401	5.2236147	5.5604777	5.9746914	5.1815405	5.3601732	3.2490981	3.5849338	2.3213673	2.8880105	3.2103434	3.8745749	0	0	0	0	1.0283333	1.0200412	0.74203622	0.74042881	7	6	-13.880193	20.626417	5.5964031	6.4720778	-42.233067	-5.8467922	-31.804945	-0.62884986	0.000179171	0.003512505	0	0	2.58E+11	8.60E+11	-3.8982153	-3.666805	2.58E+11	8.60E+11	-16.360397	-9.0492773	3.7313185	4.6981974	10.004702	8.1298027	8.5968523	10.08148	10.428119	5.2179427	-0.81409049	-0.75008196	-0.45780459	-0.40913311	0.082701199	0.061058272	2.0724747	2.2286615	-0.99736053	-0.85487169	-0.31261334	-0.26710382	0.12389528	0.14078255	2.2220063	2.3208284	-0.46823248	-0.4757767	-0.23143777	-0.18335946	0.20670979	0.16086596	2.373507	2.5015306	0.025435461	0.06138612	2.8072677	2.3404901	7.0392466	3.7827299	2.7336121	3.7827299	1.0882716	1.5995252	1.0881463	1.5995252	-1.4732229	-1.9966573	0	0	4.4597535	4.0198331	4.2467012	4.1402578	-0.001280073	0	9.8922091	14	14	14	1.0098538	1	0.000763623	0	9.090909	7.6388888	4.1326532	3.1640625	3.2653062	1.6	6.1692924	5.4812407	2.6813617	2.1856229	2.0340402	1.0678667	1.5038276	1.0890841	3	2	2	0	0	0	0.889	1.753	-1.23238	-1.95048	3.1528637	4.7959433	-46165.371	-44001.301	-211401.44	-207398.78	-63.83979	-61.041611	-8.8845196	-9.8442297	8.8845196	9.8442297	0.086259998	-0.41773	4.2307181	4.2057762	0	0.14663438	0.25631487	0.88946933	0.7836085	6	11	1	2	1	0	0	0	1.091136	0.86174035	-1.091136	-0.86174035	0.20358108	0.30963862	0.32977641	0.36000368	38.243385	8.5307722	25.520063	49.244923	0	0	8.6190128	0	23.273705	0	0	14.708499	0	0	49.019615	4.4170794	0	49.019615	0	0	0	0	0	13.566921	13.566921	7.9044313	2.503756	0.73069018	0.78323239	0.42426834	0.4895176	0.12923095	0.1131805	0.26930982	0.21676764	0.57573169	0.51048237	0.14007887	0.10358714	121.40208	111.21239	70.490967	69.50737	21.471352	16.070677	44.745056	30.779177	95.656166	72.484192	23.273705	14.708499	0.42857143	0.5	0.75	1	2.3593779	4.4270554	-42345.938	-40977.566	-206280.09	-203914.41	-64.435822	-61.763672	-8.5842695	-9.9268999	8.5842695	9.9268999	0.14544	-0.22871	998.0589	777.49402	143.75471	195.3831	872.00146	597.32721	980.36157	762.27765	158.908	563.85046	746.61365	191.85712	92.537231	21.786444	166.14714	141.99156	166.14714	141.99156	4	3	0	1	2.5695226	2.2907705	1	2	0.72727275	0	1.3506	1.5522701	25.385227	0	23.269535	7.7454643	23.862217	34.862103	0	0	0	6.37115	0	18.868406	0	0	70.572739	70.572739	0	0	41.326191	20.926258	4.2410498	4.0146999	23.862217	34.862103	25.385227	0	0	0	5.2434282	6.37115	20.767498	0	70.572739	110.3674	5.2587838	7.7454643	33.326015	0	2.6814387	1.9920751	1.2461143	1.5129116	0.4276492	0.49356097	49.330002	26.299999	0.68403846	0.71860999	4.4594316	4.5849624	2.5872664	2.2845867	6.5690522	6.6107807	166.14714	141.99156	203.71646	200.10162	147	145.25	175.56148	164.72623	13.566921	13.566921	5.6825762	0	107.8005	105.51803	12.949531	17.212255	32.816418	13.566921	1.42339	5.8967137	0.20253021	0.30198035	2.9295132	2.903064	2.310179	2.046212	1.2408469	0.83462423	0.53220707	0.3708159	0.21274824	0.1723159	0.03194708	0.062127829	0	0.003600575	0	0	441.375	467.875	257	260.125	191.875	197.5	162.5	181.625	137.25	162.875	101.25	135.75	62	68	29.375	27.375	6.5383482	0.5	0.86602539	0.5	6.4031243	0.70710677	0.5	0.70710677	0.70710677	0.70710677	0.86602539	0.70710677	-2.1081312	-2.2351217	-2.0949643	-2.2134933	-2.0442076	-2.1974032	-4.6884875	-5.1862626	-4.546155	-5.1834936	-4.4195576	-5.1612434	1.1931926	1.1378365	184.875	204.5	225.125	233.125	134.25	119.25	45.25	44.125	15.5	15.375	2.75	4.75	0	0.375	0	0	0.1009772	0.077848099	0.016923077	0.026152788	0.38018149	1.3483679	0.45126364	1.2545629	0.6897828	1.380808	0.80959594	1.5717762	0.90600407	1.7622814	0.64773017	1.6759913	0.93258959	0.9126699	1.2423031	0.41122863	0.20847005	0.69548655	0.54942191	2.3658512	0.76547641	4.1189957	0.86720431	4.6023088	0.870175	4.5294347	1.7265495	4.5382595	0	5.1381469	0	0	1.2569081	1.3099457	303.52258	285.88971	381.5	374.5	744.75	668.625	430.25	318	186.5	121.25	61.25	44.125	19.375	15.375	2.75	4.75	0	0.375	0	0	559.875	464.125	205.125	84.875	52.25	2	16	0	3.875	0	0	0	0	0	151.16499	148.161	166	144	11	14	50	56
Paracetamol	"3S-cis-3,6-dimethyl-1,4-dioane-2,5-dione"	No	Pa TS	O=C(Nc1ccc(O)cc1)C	O=C1[C@H](C)OC(=O)[C@H](C)O1	2.6221473	2.5442863	-46027.703	-49816.961	-211907.94	-219132.41	-59.09457	-159.84573	-8.4655199	-11.14927	8.4655199	11.14927	0.25455999	0.30982	22.785137	19.102345	342.47772	306.43372	342.47772	306.43372	1	1	1	1	0	0	0	0	2	2	6	0	20	18	2	0	4	2	11	10	7	4	31.909237	27.548876	1.5954618	1.530493	8	6	0	0	0	9	8	0	1	0	2	4	0	0	0	2.2054572	2.4862268	-2.2998581	-2.4915428	-0.61590123	-0.30343807	0.62525588	0.1864288	2.2784643	2.5946801	-2.3489609	-2.6376035	-0.55154735	-0.2304955	0.67019856	0.23187868	2.3865898	2.4692659	-1.9821142	-2.2831483	-0.44730929	-0.079735167	0.78438872	0.27979842	2.5906546	2.7957182	11.456863	14.493656	1	0	0.090909094	0	6	0	20	18	1	2	11	10	2	3	2	0	0.18181819	0	13	16	0	0	8.2675848	7.7236147	6.1648631	5.7876935	4.809401	4.1547008	5.5604777	4.309401	5.1815405	4.6090608	3.2490981	3.0199518	2.3213673	1.7320508	3.2103434	1.8213673	0	2	0	0	1.0283333	1.1507065	0.74203622	0.84652776	7	5	-13.880193	63.702404	5.5964031	5.6196961	-42.233067	31.821465	-31.804945	37.033646	0.000179171	0.001881142	0	0	2.58E+11	3.26E+11	-3.8982153	-7.3713636	2.58E+11	3.26E+11	-16.360397	-9.6257162	3.7313185	0.58653998	10.004702	7.1621504	8.5968523	20.460642	10.428119	5.212183	-0.81409049	-0.7353884	-0.45780459	-0.38229051	0.082701199	-0.07165806	2.0724747	2.1652455	-0.99736053	-0.90102923	-0.31261334	-0.33027211	0.12389528	-0.014998874	2.2220063	2.0689454	-0.46823248	-0.51416802	-0.23143777	-0.16775556	0.20670979	0.016483847	2.373507	2.3627162	0.025435461	0.08652544	2.8072677	4.3197093	7.0392466	4.9700384	2.7336121	4.9700384	1.0882716	0.30147588	1.0881463	0.30147588	-1.4732229	-1.0091633	0	0	4.4597535	1.9089482	4.2467012	3.3633568	-0.001280073	0	9.8922091	14	14	14	1.0098538	1	0.000763623	0	9.090909	8.1000004	4.1326532	2.9387755	3.2653062	1.75	6.1692924	6.6326399	2.6813617	2.3468571	2.0340402	1.369	1.5038276	1.5565859	3	4	2	0	0	0	0.889	0.40000001	-1.23238	-1.21014	3.1528637	1.5605259	-46165.371	-50030.945	-211401.44	-217958.3	-63.83979	-160.20607	-8.8845196	-11.2223	8.8845196	11.2223	0.086259998	0.25235	4.2307181	3.2996349	0	0.14663438	0.36184642	0.88946933	0.68775302	6	6	1	1	1	0	0	0	1.091136	1.1814828	-1.091136	-1.1814828	0.20358108	0.24741344	0.32977641	0.25391144	38.243385	25.592316	25.520063	8.5307722	0	0	8.6190128	9.8098574	23.273705	0	0	29.416998	0	0	49.019615	37.495354	0	0	0	0	0	0	0	13.566921	32.141354	7.9044313	0	0.73069018	0.56948185	0.42426834	0.48701546	0.12923095	0.2247857	0.26930982	0.43051818	0.57573169	0.51298457	0.14007887	0.20573248	121.40208	81.428299	70.490967	69.636711	21.471352	32.141354	44.745056	61.558353	95.656166	73.349945	23.273705	29.416998	0.42857143	0.40000001	0.75	0.66666669	2.3593779	2.0253558	-42345.938	-46337.539	-206280.09	-214642.8	-64.435822	-165.55788	-8.5842695	-11.24155	8.5842695	11.24155	0.14544	0.35815001	998.0589	634.55829	143.75471	224.05612	872.00146	425.85822	980.36157	619.20227	158.908	395.80838	746.61365	219.90025	92.537231	18.849638	166.14714	142.98665	166.14714	142.98665	4	3	0	1	2.5695226	2.0982857	1	1	0.72727275	0	1.3506	-0.1366	25.385227	0	23.269535	15.490929	23.862217	82.661507	0	0	0	0	0	0	0	0	70.572739	0	0	0	41.326191	66.652031	4.2410498	3.1108	23.862217	69.724205	25.385227	0	0	0	5.2434282	12.937299	20.767498	0	70.572739	0	5.2587838	15.490929	33.326015	66.652031	2.6814387	2.2364671	1.2461143	1.0149981	0.4276492	0.65786141	49.330002	52.599998	0.68403846	0.72192812	4.4594316	4.321928	2.5872664	2.1110144	6.5690522	6.3436699	166.14714	142.98665	203.71646	170.25549	147	125.25	175.56148	152.76357	13.566921	27.133842	5.6825762	0	107.8005	75.73394	12.949531	34.424511	32.816418	27.133842	1.42339	1.2801665	0.20253021	0.13111132	2.9295132	2.9603257	2.310179	2.2784967	1.2408469	1.3355175	0.53220707	0.69926417	0.21274824	0.30563787	0.03194708	0.10449944	0	0.012905154	0	0	441.375	307.25	257	182.5	191.875	144.125	162.5	122.625	137.25	99.375	101.25	65.5	62	36.625	29.375	15.5	6.5383482	0.5	0.86602539	0.5	6.4031243	1	0.5	8.5586214	0.70710677	8.13941	0.86602539	0.70710677	-2.1081312	-2.1047111	-2.0949643	-2.1039045	-2.0442076	-2.0813999	-4.6884875	-5.2561712	-4.546155	-5.2400842	-4.4195576	-5.2342448	1.1931926	1.1646844	184.875	260.875	225.125	330.75	134.25	200	45.25	77.625	15.5	27.875	2.75	8.375	0	1	0	0	0.1009772	0.1934085	0.016923077	0.068297654	0.38018149	0.61410469	0.45126364	0.49587157	0.6897828	0.3793658	0.80959594	0.42646164	0.90600407	0.64296097	0.64773017	1.0310725	0.93258959	0.90378368	1.2423031	0.4013449	0.20847005	0.21499906	0.54942191	0.5146904	0.76547641	0.88993627	0.86720431	0.94208848	0.870175	0.90183586	1.7265495	0.98606151	0	1.1255723	0	0	1.2569081	1.2384188	303.52258	274.03897	381.5	339.375	744.75	660.25	430.25	402	186.5	200.5	61.25	77.625	19.375	27.875	2.75	8.375	0	1	0	0	559.875	399.375	205.125	71.25	52.25	0.5	16	0	3.875	0	0	0	0	0	151.16499	144.12599	166	111	11	13	50	48
Caffeine	"4-(2-(3,5-dimethoxyphenyl)vinyl)phenol"	Yes	DB	O=C1N(C)C(=O)c2n(C)cnc2N1C	O(C)c1cc(OC)cc(C=Cc2ccc(O)cc2)c1	3.5541387	2.5224285	-60616.941	-74455.898	-330648.41	-445818.06	9.2007999	-58.791119	-8.96031	-8.3792496	8.96031	8.3792496	-0.34132001	-0.47694001	26.75193	41.234688	372.06012	507.46036	372.06012	507.46036	1	0	1	0	0	1	0	2	3	3	5	12	24	35	0	1	3	4	14	19	4	16	42.81982	46.77002	1.7841592	1.3362862	8	16	0	0	0	10	16	0	4	0	2	3	0	0	0	2.247865	1.72752	-2.4536171	-2.3004098	-0.27941167	-0.65699911	0.10598757	0.65305978	2.4786618	2.2479062	-2.6267395	-2.2681501	-0.17823356	-0.58070707	0.24075854	0.77270448	2.3914192	2.4430387	-2.1531734	-2.0019777	0.010782566	-0.47153404	0.29583871	0.83341813	2.7730138	2.5708108	20.10807	21.323313	0	4	0	0.2	5	12	25	36	2	1	15	20	2	2	0	4	0	0.2	18	23	0	0	10.455666	13.664926	8.1827011	10.959863	5.5773501	9.6961527	6.0165076	11.250712	6.536581	9.2070398	4.1079278	5.9124532	0.5	4.4641018	0.66666669	6.3989797	0	0	0	0	1.1018099	0.99005693	0.80527008	0.70122659	6	11	-19.307463	41.837948	41.652439	12.368858	-81.687416	-23.056936	-76.522942	15.828815	0.000436039	0.000600395	0	-1.53E-05	1.36E+12	9.26E+10	-2.7155745	-4.5763764	1.36E+12	9.26E+10	-15.601119	-16.468	7.8322568	7.3571625	12.189993	39.524841	7.730341	6.2825117	5.164475	38.88575	-0.84105462	-0.79278064	-0.43118259	-0.44466591	-0.11418443	0.036159322	2.345499	2.3345056	-1.0014238	-0.89022559	-0.29680276	-0.33290568	-0.037	0.1546884	2.3107893	2.5251424	-0.48707736	-0.4870806	-0.12930878	-0.21365134	0.007412363	0.17592485	2.616025	2.6452324	0.036673535	0.005063929	5.9740539	2.7359934	6.9794235	7.1321115	6.9794235	5.2829704	0.63815767	3.5555573	0.63823229	3.545907	-1.938237	-3.7032368	0	0	5.0606093	7.8131385	5.1533413	7.5008917	0.000187805	-0.02389754	14	8.6111422	10.726212	14	1.0018578	1.1194557	0.000111973	0.014419865	10.515555	15.39	3.5387523	7.6952662	1.4545455	4.7950053	7.0346155	11.243983	2.2854667	5.515379	0.91422778	3.3853812	1.1483842	3.2639384	6	3	0	1	0	0	-0.60399997	4.2249999	-0.68832999	-3.99787	3.9682689	2.125258	-60812.363	-74656.375	-329817.06	-442472.69	-31.29137	-65.061974	-9.1410704	-8.7757397	9.1410704	8.7757397	-0.38602	0.055989999	4.8692617	7.5444779	0	0.40492293	0.11622553	0.6030007	0.8851791	10	13	2	2	0	4	0	0	1.5985926	1.4258353	-1.5985926	-1.4258353	0.20835082	0.15241121	0.2050059	0.25236586	108.10454	49.995316	21.236927	89.356346	4.2653861	0	17.890114	0	0	10.324173	12.949531	0	17.440542	0	0	65.691597	0	49.019615	0	0	0	19.249496	0	13.566921	0	0	12.775052	0.70561028	0.91665804	0.15284531	0.45997006	0.15284531	0.04609235	0.29438972	0.083341934	0.84715468	0.54002994	0.1415444	0.037249584	151.49696	254.06288	32.816418	127.48627	32.816418	12.775052	63.20649	23.099226	181.88704	149.67584	30.390074	10.324173	0.33333334	0.45454547	0.5	0.83333331	3.9123623	2.1685622	-53926.449	-69687.578	-319119.19	-438822.38	-47.614262	-59.761841	-8.9703598	-8.4511204	8.9703598	8.4511204	-0.53068	-0.57437998	1209.5897	4531.1353	487.85779	526.26398	726.50513	4008.0515	1204.8164	4527.9556	622.51453	903.52997	582.22906	3624.4055	4.8460689	3.1997895	214.70346	277.16211	214.70346	277.16211	4	6	0	0	2.4957504	4.2046356	2	2	0.42857143	0.10526316	0.42109999	3.5797999	3.1243138	47.385002	31.897676	0	0	0	0	0	26.618963	6.37115	65.794373	70.767738	0	0	16.78553	123.50229	0	35.286369	59.087322	15.730285	4.9381499	7.6580801	47.724434	0	21.808937	47.385002	3.1243138	0	2.7567475	22.101435	2.3279202	0	16.78553	123.50229	10.088739	35.286369	98.691559	70.767738	2.3193624	4.1870527	1.9344759	1.7069592	0.44416571	0.29795608	58.439999	38.689999	0.61744827	0.5023343	4.9068904	5.321928	2.2940331	3.2661514	7.362936	8.1736355	214.70346	277.16211	241.15387	365.50381	176.25	258.875	204.73689	282.7843	32.816418	5.0075121	0	0	108.39793	243.38594	66.371155	0	32.816418	18.574432	1.8182803	6.4835749	0.23681289	0.64586651	2.8686626	2.7234223	2.4035611	2.0539167	1.5731322	0.95603067	0.55920309	0.24882005	0.21493635	0.063990332	0.047772031	0.008277188	0.000505434	0	0	0	487	799.75	294.125	490.375	223.25	366.875	177.625	308.625	138.125	262.375	114	209	78.375	137.625	58.625	84.625	0.5	6.5	0.5	0.5	0.70710677	6.5192022	0.5	0.5	0.5	0.70710677	0.70710677	0.86602539	-2.6971712	-2.2126887	-2.6862466	-2.1874275	-2.6308494	-2.1829975	-5.0812378	-4.3346314	-4.9571161	-4.3330841	-4.9015346	-4.1717982	1.1927823	1.2762669	253.125	221.625	357.125	263.875	218.125	157.75	67.75	35.625	21.75	7.25	4.625	1	0.125	0	0	0	0.09742441	0.021805793	0.026038002	0.003240178	0.74118751	0.17397621	0.65735382	0.21456434	0.73542285	0.5482325	0.96832788	0.81294018	1.2738143	0.99014473	1.2781007	0.30200335	0.87271971	0.51158941	0.5578447	0.35097963	0.26508075	0.66616094	0.66608649	1.4650357	0.95081586	1.7460146	1.2040219	2.889159	1.4012042	5.9479985	3.135484	8.695837	5.3640709	0	0	0	1.3115474	1.3977174	330.14438	459.32031	433	642	831	1034.875	522.125	525.375	246	175.875	67.75	39.5	21.75	8	4.625	1	0.125	0	0	0	577.875	813.25	165	261.5	27.875	18.125	0	3.875	0	0.75	0	0	0	0	194.194	256.30099	258	788	25	25	76	92
Benzoic acid	"4,4'-bipyridine"	Yes	DB	O=C(O)c1ccccc1	c1(-c2ccncc2)ccncc1	2.4179432	0.001	-37354.219	-41582.195	-151621.02	-209023.16	-67.955673	68.084457	-10.08378	-10.07994	10.08378	10.07994	-0.46843001	-0.59881002	17.924759	25.134344	289.05814	351.04904	289.05814	351.04904	1	1	1	1	0	0	0	0	2	2	6	12	15	20	2	0	4	2	9	12	6	10	21.442099	27.21928	1.4294733	1.3609641	7	10	0	0	0	6	8	0	0	2	2	0	0	0	0	2.2906082	1.829927	-2.1609256	-2.2026258	-0.63632387	-0.62265533	0.6890161	0.7213912	2.1639042	2.1673689	-2.1051879	-2.0326467	-0.54315341	-0.53807992	0.76243216	0.80591482	2.2676179	2.3599093	-1.8467311	-1.8658352	-0.46584502	-0.49986199	0.83215487	0.85431087	2.4730387	2.5094316	7.517242	11.385656	1	1	0.11111111	0.07692308	6	12	15	21	1	0	9	13	1	1	1	1	0.11111111	0.07692308	8	9	0	0	6.6902347	8.2257681	4.7422132	6.5132294	3.8867514	5.6188021	4.6902347	6.8115549	4.3045306	5.9663267	2.5884144	3.7708294	2.1606836	2.7380338	3.1498299	3.9663265	0	0	0	0	1.0251669	0.9596805	0.74922007	0.69203836	5	7	10.974861	10.90208	3.7383287	3.0325942	-7.2143283	-9.5322781	-1.7968237	-1.5757165	2.81E-14	6.11E-05	0	0	4.41E+10	1.57E+08	-2.1266143	-0.95088822	4.41E+10	1.57E+08	-9.3024273	-13.650018	3.0067604	7.4492712	10.603499	5.6036644	6.0265961	1.9958699	5.4175043	7.9565611	-0.74657285	-0.75213075	-0.42395213	-0.35712081	0.1107562	0.09636227	1.9421742	2.1152592	-0.85410458	-0.72525668	-0.3109673	-0.26386139	0.18222699	0.16445385	2.0490565	2.2759559	-0.40451828	-0.40572703	-0.22441636	-0.21605732	0.21903294	0.19305076	2.2351949	2.4297993	0	0.045170281	2.2947249	4.1471233	4.812336	3.3805799	1.98517	3.3805799	1.0787467	2.0066223	1.3375965	2.033978	-1.5128956	-2.5772731	0	0	4.2130013	6.3168888	3.4272532	4.8670769	-0.99534768	0.062249959	4.669693	14	14	8.1810503	1.0300694	1.2635957	3.2016389	0.038180292	7.1111112	8.5917158	3.2396693	4.296875	2	2.25	4.6822257	5.3706241	2.0043066	2.5553384	1.163252	1.2859687	1.0427351	1.1436468	2	2	1	0	0	0	1.5829999	1.402	-1.35428	-1.29498	2.2786722	0.18914808	-37453.254	-41616.898	-151074.63	-208141.09	-65.738998	62.065578	-9.7634802	-9.84128	9.7634802	9.84128	-0.52048999	-0.48436999	3.4539573	4.9122615	0	0.24081214	0.16444288	0.75918788	0.87169641	6	12	1	2	1	1	0	0	0.86843967	0.69979686	-0.86843967	-0.69979686	0.33535516	0.11853687	0.37710103	0.37613976	2.2085397	66.983665	21.326929	34.123089	0	0	0	0	10.324173	0	14.708499	0	0	0	24.509808	53.436695	36.764713	0	0	0	0	0	0	13.566921	11.365152	7.7675405	0	0.64653033	0.93149751	0.62975144	0.39058763	0.16263857	0.068502493	0.35346967	0.068502493	0.37024856	0.60941237	0.19083108	0	84.80999	154.54344	82.608978	64.801849	21.334461	11.365152	46.367134	11.365152	48.568142	101.10675	25.032671	0	0.40000001	0.42857143	0.66666669	0.75	2.2523966	0.002	-34802.977	-37620.883	-147909.92	-202740.56	-66.16375	62.247051	-10.13341	-10.05942	10.13341	10.05942	-0.53333998	-0.74511999	546.25262	1078.6625	131.54427	174.23009	414.70837	923.57751	546.25262	1059.5173	186.17635	903.41425	360.07629	141.15398	0	34.094257	131.17712	165.9086	131.17712	165.9086	3	4	0	0	2.1149399	2.6279612	1	2	0.66666669	0.16666667	1.3848	2.1436	0	0	7.7454643	33.57106	0	0	25.385227	0	27.047791	0	0	0	0	0	88.215919	145.80132	0	0	0	0	3.3401301	4.7467999	23.862217	0	0	33.57106	25.385227	0	3.185575	0	0	6.37115	88.215919	139.43016	7.7454643	0	0	0	2.0357063	2.4158883	1.3603938	1.461054	0	0.51345599	37.299999	25.780001	0.7642045	0.68129086	4.1699252	4.7004399	2.1498685	2.5500309	6.0047355	6.8458409	131.17712	165.9086	163.00017	225.69269	119.125	162.75	140.922	182.66962	0	11.365152	0	0	81.251015	148.84908	14.708499	0	27.133842	11.365152	5.1870356	0.19694869	0.24457401	0.27579504	2.9850645	2.9714127	2.1763763	2.3835268	1.1845843	0.9470554	0.50616491	0.38167959	0.21275362	0.20736325	0.053081296	0.068712585	0.008875222	4.79E-05	0	0	390.75	557.875	216.25	325.5	162.5	239.25	141.5	207.25	126.375	184.625	99.5	166.75	49.125	114	23.375	51.125	6.5192022	6.9462218	6.5	0.5	0.5	6.7082038	0.5	0.5	0.70710677	0.5	0.5	0.70710677	-1.9857337	-2.1682723	-1.9747437	-2.1621931	-1.965909	-2.1616476	-5.3330188	-5.0188084	-5.2645407	-4.9200706	-5.2019258	-4.888772	1.1461706	1.158955	178.25	246.25	220.375	269.375	134.625	147.5	47.625	52.125	16.75	21.875	3.875	5.625	0.75	0.125	0	0	0.10692307	0.091431558	0.027385158	0.027141133	1.2909263	0.008605279	1.1777029	0.049545467	1.3776584	0.062032763	1.7136083	0.080346845	1.8850405	0.098848365	1.8234909	0.090419061	0.69628382	0.12506706	0.45777273	0.053469729	0.63568568	0.009347295	1.9806424	0.024161747	2.8348019	0.020173574	3.443589	0.14831692	3.8107338	0.16631973	4.7928071	1.2215909	5.0870528	6.6139822	0	0	1.2314278	1.3267037	258.23682	309.88455	318	411.125	629.875	812.125	333.875	424.25	148.875	152	51	52.125	17.375	21.875	3.875	5.625	0.75	0.125	0	0	451.625	565.875	113.5	154.875	14.25	4.5	3.375	0	0.625	0	0	0	0	0	122.12299	156.188	88	198	9	14	40	58
Paracetamol	"4,4'-bipyridine"	Yes	Pa TS	O=C(Nc1ccc(O)cc1)C	c1(-c2ccncc2)ccncc1	2.6221473	0.001	-46027.703	-41582.195	-211907.94	-209023.16	-59.09457	68.084457	-8.4655199	-10.07994	8.4655199	10.07994	0.25455999	-0.59881002	22.785137	25.134344	342.47772	351.04904	342.47772	351.04904	1	1	1	1	0	0	0	0	2	2	6	12	20	20	2	0	4	2	11	12	7	10	31.909237	27.21928	1.5954618	1.3609641	8	10	0	0	0	9	8	0	1	2	2	0	0	0	0	2.2054572	1.829927	-2.2998581	-2.2026258	-0.61590123	-0.62265533	0.62525588	0.7213912	2.2784643	2.1673689	-2.3489609	-2.0326467	-0.55154735	-0.53807992	0.67019856	0.80591482	2.3865898	2.3599093	-1.9821142	-1.8658352	-0.44730929	-0.49986199	0.78438872	0.85431087	2.5906546	2.5094316	11.456863	11.385656	1	1	0.090909094	0.07692308	6	12	20	21	1	0	11	13	2	1	2	1	0.18181819	0.07692308	13	9	0	0	8.2675848	8.2257681	6.1648631	6.5132294	4.809401	5.6188021	5.5604777	6.8115549	5.1815405	5.9663267	3.2490981	3.7708294	2.3213673	2.7380338	3.2103434	3.9663265	0	0	0	0	1.0283333	0.9596805	0.74203622	0.69203836	7	7	-13.880193	10.90208	5.5964031	3.0325942	-42.233067	-9.5322781	-31.804945	-1.5757165	0.000179171	6.11E-05	0	0	2.58E+11	1.57E+08	-3.8982153	-0.95088822	2.58E+11	1.57E+08	-16.360397	-13.650018	3.7313185	7.4492712	10.004702	5.6036644	8.5968523	1.9958699	10.428119	7.9565611	-0.81409049	-0.75213075	-0.45780459	-0.35712081	0.082701199	0.09636227	2.0724747	2.1152592	-0.99736053	-0.72525668	-0.31261334	-0.26386139	0.12389528	0.16445385	2.2220063	2.2759559	-0.46823248	-0.40572703	-0.23143777	-0.21605732	0.20670979	0.19305076	2.373507	2.4297993	0.025435461	0.045170281	2.8072677	4.1471233	7.0392466	3.3805799	2.7336121	3.3805799	1.0882716	2.0066223	1.0881463	2.033978	-1.4732229	-2.5772731	0	0	4.4597535	6.3168888	4.2467012	4.8670769	-0.001280073	0.062249959	9.8922091	14	14	8.1810503	1.0098538	1.2635957	0.000763623	0.038180292	9.090909	8.5917158	4.1326532	4.296875	3.2653062	2.25	6.1692924	5.3706241	2.6813617	2.5553384	2.0340402	1.2859687	1.5038276	1.1436468	3	2	2	0	0	0	0.889	1.402	-1.23238	-1.29498	3.1528637	0.18914808	-46165.371	-41616.898	-211401.44	-208141.09	-63.83979	62.065578	-8.8845196	-9.84128	8.8845196	9.84128	0.086259998	-0.48436999	4.2307181	4.9122615	0	0.14663438	0.16444288	0.88946933	0.87169641	6	12	1	2	1	1	0	0	1.091136	0.69979686	-1.091136	-0.69979686	0.20358108	0.11853687	0.32977641	0.37613976	38.243385	66.983665	25.520063	34.123089	0	0	8.6190128	0	23.273705	0	0	0	0	0	49.019615	53.436695	0	0	0	0	0	0	0	13.566921	11.365152	7.9044313	0	0.73069018	0.93149751	0.42426834	0.39058763	0.12923095	0.068502493	0.26930982	0.068502493	0.57573169	0.60941237	0.14007887	0	121.40208	154.54344	70.490967	64.801849	21.471352	11.365152	44.745056	11.365152	95.656166	101.10675	23.273705	0	0.42857143	0.42857143	0.75	0.75	2.3593779	0.002	-42345.938	-37620.883	-206280.09	-202740.56	-64.435822	62.247051	-8.5842695	-10.05942	8.5842695	10.05942	0.14544	-0.74511999	998.0589	1078.6625	143.75471	174.23009	872.00146	923.57751	980.36157	1059.5173	158.908	903.41425	746.61365	141.15398	92.537231	34.094257	166.14714	165.9086	166.14714	165.9086	4	4	0	0	2.5695226	2.6279612	1	2	0.72727275	0.16666667	1.3506	2.1436	25.385227	0	23.269535	33.57106	23.862217	0	0	0	0	0	0	0	0	0	70.572739	145.80132	0	0	41.326191	0	4.2410498	4.7467999	23.862217	0	25.385227	33.57106	0	0	5.2434282	0	20.767498	6.37115	70.572739	139.43016	5.2587838	0	33.326015	0	2.6814387	2.4158883	1.2461143	1.461054	0.4276492	0.51345599	49.330002	25.780001	0.68403846	0.68129086	4.4594316	4.7004399	2.5872664	2.5500309	6.5690522	6.8458409	166.14714	165.9086	203.71646	225.69269	147	162.75	175.56148	182.66962	13.566921	11.365152	5.6825762	0	107.8005	148.84908	12.949531	0	32.816418	11.365152	1.42339	0.19694869	0.20253021	0.27579504	2.9295132	2.9714127	2.310179	2.3835268	1.2408469	0.9470554	0.53220707	0.38167959	0.21274824	0.20736325	0.03194708	0.068712585	0	4.79E-05	0	0	441.375	557.875	257	325.5	191.875	239.25	162.5	207.25	137.25	184.625	101.25	166.75	62	114	29.375	51.125	6.5383482	6.9462218	0.86602539	0.5	6.4031243	6.7082038	0.5	0.5	0.70710677	0.5	0.86602539	0.70710677	-2.1081312	-2.1682723	-2.0949643	-2.1621931	-2.0442076	-2.1616476	-4.6884875	-5.0188084	-4.546155	-4.9200706	-4.4195576	-4.888772	1.1931926	1.158955	184.875	246.25	225.125	269.375	134.25	147.5	45.25	52.125	15.5	21.875	2.75	5.625	0	0.125	0	0	0.1009772	0.091431558	0.016923077	0.027141133	0.38018149	0.008605279	0.45126364	0.049545467	0.6897828	0.062032763	0.80959594	0.080346845	0.90600407	0.098848365	0.64773017	0.090419061	0.93258959	0.12506706	1.2423031	0.053469729	0.20847005	0.009347295	0.54942191	0.024161747	0.76547641	0.020173574	0.86720431	0.14831692	0.870175	0.16631973	1.7265495	1.2215909	0	6.6139822	0	0	1.2569081	1.3267037	303.52258	309.88455	381.5	411.125	744.75	812.125	430.25	424.25	186.5	152	61.25	52.125	19.375	21.875	2.75	5.625	0	0.125	0	0	559.875	565.875	205.125	154.875	52.25	4.5	16	0	3.875	0	0	0	0	0	151.16499	156.188	166	198	11	14	50	58
Artemisinin	4-hydroxybenzoic acid	No	LN	O=C1C(C)C2C34OOC(C)(OC3O1)CCC4C(C)CC2	O=C(O)c1ccc(O)cc1	3.8050928	1.9462641	-88182.25	-44748.18	-667016.75	-184306.38	-154.65057	-112.91412	-10.56012	-9.60781	10.56012	9.60781	0.87564999	-0.48146999	45.079445	18.726757	456.67719	301.81879	456.67719	301.81879	0	1	0	1	1	0	1	0	4	3	0	6	42	16	0	3	4	6	20	10	12	6	58.156837	24.083853	1.3846866	1.5052408	15	7	0	0	0	22	6	0	0	0	5	3	0	0	0	1.8182865	2.3101141	-2.8763011	-2.1704814	-0.46847317	-0.64125836	0.48142555	0.70453465	2.9546874	2.1825616	-2.9138391	-2.103312	-0.40296918	-0.53807992	0.52481794	0.80591482	2.9398463	2.3302937	-2.6583734	-1.8619499	-0.33618459	-0.49986199	0.60764611	0.85431087	3.1623287	2.4863067	30.756554	7.517242	0	1	0	0.1	0	6	45	16	1	1	23	10	3	1	0	1	0	0.1	44	9	0	0	14.120955	7.5604777	12.25642	5.1120768	10.215178	3.809401	10.292529	4.5604777	9.4617796	4.6983771	7.713058	2.7227049	6.0543661	2.0713673	6.0990243	2.9663265	7	0	7	0	1.0725014	1.0983857	0.76930565	0.80527097	7	6	67.720932	6.2560349	15.392588	5.5695858	-3.2059937	-16.003515	10.423069	-10.624135	0.004222634	7.13E-14	0	0	2.59E+12	1.45E+09	-9.7782021	-2.6427453	2.59E+12	1.45E+09	-3.9392874	-14.307468	8.5961571	3.3848412	13.212008	11.998507	33.304897	7.9257431	13.629063	5.3793807	-0.79150105	-0.76520085	-0.38651478	-0.49077448	-0.01928976	0.15806064	3.1303203	1.9810377	-0.89714968	-0.85407144	-0.31035468	-0.3547875	-0.002505066	0.16445385	3.1423492	2.1131144	-0.53425395	-0.4296844	-0.21040775	-0.23703328	0.10722204	0.25962123	3.3267074	2.2674515	0.21797732	0	6.1551886	3.1222901	6.7819748	6.7117357	6.7819748	1.9519131	0.72404015	0.58162862	0.72404015	0.85147381	-2.328289	-1.2127537	0	0	0.95388722	4.4138756	7.165029	3.6343219	0	-0.99062496	14	5.2714386	14	14	1	1.1828648	0	2.3891377	13.648394	8.1000004	4.2631578	3.4082839	1.6952908	2.2857144	13.022482	5.5951948	4.0571489	2.2441437	1.6103241	1.4463648	2.6417074	1.2556422	5	3	0	2	0	0	3.582	1.275	-3.4716799	-0.99233001	3.2725534	1.9109356	-88505.227	-44891.781	-655666.63	-183665.55	-124.02571	-114.46594	-10.87649	-9.3487902	10.87649	9.3487902	0.70187002	-0.53271002	7.0486565	3.5707798	0	0.54197603	0.17094104	0.76507992	0.82905895	19	6	4	1	1	1	0	0	1.578668	1.1020565	-1.578668	-1.1020565	0.169572	0.26426756	0.19891214	0.32650965	98.274422	2.2085397	4.2653861	25.520063	0	0	0	0	12.263453	20.648346	14.708499	14.708499	0	0	44.851616	49.019615	37.495354	0	0	7.2334704	0	7.2334704	0	16.070677	13.566921	2.503756	15.535081	0.78448415	0.54351544	0.47116494	0.55324155	0.10538135	0.20609452	0.21551585	0.45648456	0.52883506	0.44675845	0.1101345	0.25039005	192.12025	76.748222	115.38834	78.12162	25.807903	29.102001	52.779854	64.458847	129.51176	63.085449	26.971952	35.356846	0.42857143	0.5	0.75	1	3.6450274	1.9509354	-82636.43	-41580.711	-653627.19	-179973.73	-158.23212	-111.9367	-10.78035	-9.5935497	10.78035	9.5935497	-0.15042999	-0.49816	2210.6523	772.58942	1038.6576	132.06725	1466.22	640.52216	1916.4272	772.58942	1121.4878	231.91406	776.37323	540.67535	312.79126	0	244.9001	141.20706	244.9001	141.20706	4	3	1	0	2.7981894	2.3650644	4	1	0.1	0.69999999	2.3949001	1.0904	0	25.385227	7.7454643	7.7454643	81.819725	0	0	25.385227	17.643185	27.047791	0	0	0	0	0	70.572739	75.473625	0	99.978043	5.2434282	6.8046999	3.5066099	73.293228	23.862217	0	25.385227	17.643185	25.385227	8.5265026	8.4290028	0	0	75.473625	70.572739	7.7454643	7.7454643	99.978043	0	2.4099162	2.2261798	1.8617485	1.3198532	1.1251426	0	53.990002	57.529999	0.51481563	0.72192812	5.523562	4.321928	2.5399911	2.3442218	8.4195395	6.3056221	244.9001	141.20706	367.00107	171.52238	263.25	125.75	281.14902	149.03252	30.537619	0	0	0	160.29349	73.901039	33.029301	14.708499	30.537619	40.700764	5.3953252	2.4117165	0.23970899	0.15394704	2.6517773	3.1048694	1.7756623	2.7387249	0.80558389	1.6164911	0.39811906	0.68607146	0.18423676	0.28325644	0.050205711	0.068641849	0.004379716	0.004217042	0	0	578.125	368.75	340.375	213.5	271.25	153.625	245	125.25	218.5	101.625	157.125	81.25	79.625	55.25	31.75	31	7.228416	0.5	7.1763501	6.5	0.5	6.5192022	0.70710677	1.118034	0.70710677	1	0.70710677	0.5	-2.2570698	-2.0457997	-2.2559736	-2.0325243	-2.2545061	-2.0230308	-5.4111814	-5.2618818	-5.3114209	-5.1788659	-5.095974	-5.0612154	1.2020918	1.1655921	230.75	221.625	274.625	297.75	173.75	186	66.125	62.625	24.25	23	5.75	5.125	0.5	0.5	0	0	0.089400925	0.15947925	0.023469388	0.041916169	1.1877036	0.52295333	1.0598711	0.56555277	1.0759208	0.60903949	1.2929488	0.61203992	1.5141792	0.68574673	1.8226515	0.67236489	1.5276124	0.55517715	1.2021793	0.67586619	0.81477576	0.17141619	2.2796693	0.43332669	3.7727251	0.93094522	4.1858115	1.3895357	4.3511286	1.8079216	4.5800614	2.7622209	5.3393946	5.6503105	0	0	1.4401109	1.2242482	407.4339	268.43005	586.75	328.625	831.625	732.625	411	462.625	177.75	214.125	66.125	70	24.25	24.5	5.75	5.25	0.5	0.5	0	0	600.875	511	136.375	164.875	4	28.125	0	7.375	0	1.5	0	0.125	0	0	282.336	138.12199	627	120	48	11	122	46
Caffeine	Adipic acid	Yes	DB	O=C1N(C)C(=O)c2n(C)cnc2N1C	O=C(O)CCCCC(=O)O	3.5541387	1.6851748	-60616.941	-50499.582	-330648.41	-217409.31	9.2007999	-212.65076	-8.96031	-11.35581	8.96031	11.35581	-0.34132001	0.90785003	26.75193	20.43593	372.06012	331.83752	372.06012	331.83752	1	0	1	0	0	2	0	3	3	4	5	0	24	20	0	4	3	8	14	10	4	4	42.81982	29.709505	1.7841592	1.4854753	8	6	0	0	0	10	10	0	4	0	2	4	0	0	0	2.247865	2.9286928	-2.4536171	-2.5616179	-0.27941167	-0.51627213	0.10598757	0.44767353	2.4786618	2.5809493	-2.6267395	-2.4818525	-0.17823356	-0.4777776	0.24075854	0.39325818	2.3914192	2.677778	-2.1531734	-2.33759	0.010782566	-0.30401537	0.29583871	0.58176947	2.7730138	2.8060098	20.10807	12.84807	0	5	0	0.55555558	5	0	25	19	2	2	15	9	2	5	0	5	0	0.55555558	18	17	0	0	10.455666	7.9831276	8.1827011	5.539351	5.5773501	3.8284271	6.0165076	3.9831276	6.536581	4.6258979	4.1079278	3.0625687	0.5	2.2071068	0.66666669	2.3164966	0	0	0	0	1.1018099	1.0957226	0.80527008	0.81247222	6	7	-19.307463	-25.452885	41.652439	5.8596673	-81.687416	-45.711109	-76.522942	-44.941593	0.000436039	2.89E-05	0	0	1.36E+12	7.16E+10	-2.7155745	-2.1822033	1.36E+12	7.16E+10	-15.601119	-16.890413	7.8322568	1.8352761	12.189993	10.386976	7.730341	11.793734	5.164475	0.76951867	-0.84105462	-0.76710945	-0.43118259	-0.46337116	-0.11418443	0.088552997	2.345499	2.1604469	-1.0014238	-0.87458265	-0.29680276	-0.36841723	-0.037	0.037824661	2.3107893	2.2147391	-0.48707736	-0.524755	-0.12930878	-0.23611055	0.007412363	0.20529382	2.616025	2.3640566	0.036673535	0.19259876	5.9740539	4.5341711	6.9794235	9.0301237	6.9794235	3.404001	0.63815767	-0.49738264	0.63823229	-0.34147701	-1.938237	-0.26148072	0	0	5.0606093	1.909019	5.1533413	3.5331964	0.000187805	-1.9810247	14	4.6598682	10.726212	14	1.0018578	1.0988164	0.000111973	5.5813355	10.515555	10	3.5387523	5.7600002	1.4545455	9.1428576	7.0346155	8.1884441	2.2854667	4.5998402	0.91422778	7.1523266	1.1483842	3.7665534	6	4	0	2	0	0	-0.60399997	0.36000001	-0.68832999	0.25040001	3.9682689	0.62071168	-60812.363	-50724.051	-329817.06	-213816.42	-31.29137	-199.97952	-9.1410704	-11.56452	9.1410704	11.56452	-0.38602	0.77034003	4.8692617	3.4956801	0	0.40492293	0.26216778	0.6030007	0.97069514	10	0	2	0	0	5	0	0	1.5985926	1.2800889	-1.5985926	-1.2800889	0.20835082	0.20278884	0.2050059	0.25878468	108.10454	51.525715	21.236927	0	4.2653861	0	17.890114	0	0	20.648346	12.949531	29.416998	17.440542	0	0	17.402626	0	0	0	0	0	19.249496	0	13.566921	27.133842	0	15.535081	0.70561028	0.42637157	0.15284531	0.37158594	0.15284531	0.2639381	0.29438972	0.57362843	0.84715468	0.62841409	0.1415444	0.30969033	151.49696	68.928345	32.816418	60.071548	32.816418	42.668922	63.20649	92.734268	181.88704	101.59106	30.390074	50.065342	0.33333334	0.42857143	0.5	0.75	3.9123623	1.0664731	-53926.449	-47082.688	-319119.19	-212049.94	-47.614262	-203.55434	-8.9703598	-11.36894	8.9703598	11.36894	-0.53068	0.82858002	1209.5897	949.39447	487.85779	222.94305	726.50513	825.46277	1204.8164	850.38312	622.51453	611.82697	582.22906	152.68956	4.8460689	184.87791	214.70346	161.66261	214.70346	161.66261	4	4	0	0	2.4957504	2.5488005	2	0	0.42857143	0	0.42109999	0.71600002	3.1243138	0	31.897676	15.490929	0	47.724434	0	50.770454	26.618963	0	65.794373	0	0	0	16.78553	0	0	75.473625	59.087322	0	4.9381499	3.37396	47.724434	47.724434	21.808937	0	3.1243138	50.770454	2.7567475	0	2.3279202	0	16.78553	75.473625	10.088739	15.490929	98.691559	0	2.3193624	2.0807741	1.9344759	1.221051	0.44416571	0.91317004	58.439999	74.599998	0.61744827	0.68007702	4.9068904	4.1699252	2.2940331	2.7247529	7.362936	6.2517991	214.70346	161.66261	241.15387	179.87321	176.25	133.375	204.73689	171.17162	32.816418	0	0	0	108.39793	63.233978	66.371155	29.416998	32.816418	54.267685	1.8182803	2.0981426	0.23681289	0.066023886	2.8686626	3.0545218	2.4035611	2.6446047	1.5731322	1.7406762	0.55920309	1.0197729	0.21493635	0.4846307	0.047772031	0.1676008	0.000505434	0.012326279	0	0	487	274.25	294.125	152.75	223.25	117.625	177.625	99.75	138.125	80.75	114	64.375	78.375	28.125	58.625	3.875	0.5	0.70710677	0.5	1.118034	0.70710677	0.5	0.5	8.276473	0.5	8.0622578	0.70710677	0.70710677	-2.6971712	-2.3486023	-2.6862466	-2.2948387	-2.6308494	-2.2815423	-5.0812378	-5.2056565	-4.9571161	-5.2029328	-4.9015346	-5.1830096	1.1927823	1.2033248	253.125	304.375	357.125	405.875	218.125	270.75	67.75	113	21.75	47	4.625	13.25	0.125	1.375	0	0	0.09742441	0.41232732	0.026038002	0.13283208	0.74118751	0.92680848	0.65735382	0.70908618	0.73542285	0.93042123	0.96832788	1.2136179	1.2738143	1.3430535	1.2781007	1.4120984	0.87271971	1.1771277	0.5578447	1.6181359	0.26508075	0.4718582	0.66608649	0.76161033	0.95081586	1.0511906	1.2040219	1.1506912	1.4012042	1.1683069	3.135484	1.3622452	5.3640709	3.0702875	0	0	1.3115474	1.2235886	330.14438	295.03381	433	361	831	808.75	522.125	549.5	246	302	67.75	121.25	21.75	48.5	4.625	13.25	0.125	1.375	0	0	577.875	504.375	165	143.625	27.875	31.25	0	8.25	0	1.5	0	0	0	0	194.194	146.142	258	151	25	7	76	38
Paracetamol	Adipic acid	No	Pa TS	O=C(Nc1ccc(O)cc1)C	O=C(O)CCCCC(=O)O	2.6221473	1.6851748	-46027.703	-50499.582	-211907.94	-217409.31	-59.09457	-212.65076	-8.4655199	-11.35581	8.4655199	11.35581	0.25455999	0.90785003	22.785137	20.43593	342.47772	331.83752	342.47772	331.83752	1	0	1	0	0	2	0	3	2	4	6	0	20	20	2	4	4	8	11	10	7	4	31.909237	29.709505	1.5954618	1.4854753	8	6	0	0	0	9	10	0	1	0	2	4	0	0	0	2.2054572	2.9286928	-2.2998581	-2.5616179	-0.61590123	-0.51627213	0.62525588	0.44767353	2.2784643	2.5809493	-2.3489609	-2.4818525	-0.55154735	-0.4777776	0.67019856	0.39325818	2.3865898	2.677778	-1.9821142	-2.33759	-0.44730929	-0.30401537	0.78438872	0.58176947	2.5906546	2.8060098	11.456863	12.84807	1	5	0.090909094	0.55555558	6	0	20	19	1	2	11	9	2	5	2	5	0.18181819	0.55555558	13	17	0	0	8.2675848	7.9831276	6.1648631	5.539351	4.809401	3.8284271	5.5604777	3.9831276	5.1815405	4.6258979	3.2490981	3.0625687	2.3213673	2.2071068	3.2103434	2.3164966	0	0	0	0	1.0283333	1.0957226	0.74203622	0.81247222	7	7	-13.880193	-25.452885	5.5964031	5.8596673	-42.233067	-45.711109	-31.804945	-44.941593	0.000179171	2.89E-05	0	0	2.58E+11	7.16E+10	-3.8982153	-2.1822033	2.58E+11	7.16E+10	-16.360397	-16.890413	3.7313185	1.8352761	10.004702	10.386976	8.5968523	11.793734	10.428119	0.76951867	-0.81409049	-0.76710945	-0.45780459	-0.46337116	0.082701199	0.088552997	2.0724747	2.1604469	-0.99736053	-0.87458265	-0.31261334	-0.36841723	0.12389528	0.037824661	2.2220063	2.2147391	-0.46823248	-0.524755	-0.23143777	-0.23611055	0.20670979	0.20529382	2.373507	2.3640566	0.025435461	0.19259876	2.8072677	4.5341711	7.0392466	9.0301237	2.7336121	3.404001	1.0882716	-0.49738264	1.0881463	-0.34147701	-1.4732229	-0.26148072	0	0	4.4597535	1.909019	4.2467012	3.5331964	-0.001280073	-1.9810247	9.8922091	4.6598682	14	14	1.0098538	1.0988164	0.000763623	5.5813355	9.090909	10	4.1326532	5.7600002	3.2653062	9.1428576	6.1692924	8.1884441	2.6813617	4.5998402	2.0340402	7.1523266	1.5038276	3.7665534	3	4	2	2	0	0	0.889	0.36000001	-1.23238	0.25040001	3.1528637	0.62071168	-46165.371	-50724.051	-211401.44	-213816.42	-63.83979	-199.97952	-8.8845196	-11.56452	8.8845196	11.56452	0.086259998	0.77034003	4.2307181	3.4956801	0	0.14663438	0.26216778	0.88946933	0.97069514	6	0	1	0	1	5	0	0	1.091136	1.2800889	-1.091136	-1.2800889	0.20358108	0.20278884	0.32977641	0.25878468	38.243385	51.525715	25.520063	0	0	0	8.6190128	0	23.273705	20.648346	0	29.416998	0	0	49.019615	17.402626	0	0	0	0	0	0	0	13.566921	27.133842	7.9044313	15.535081	0.73069018	0.42637157	0.42426834	0.37158594	0.12923095	0.2639381	0.26930982	0.57362843	0.57573169	0.62841409	0.14007887	0.30969033	121.40208	68.928345	70.490967	60.071548	21.471352	42.668922	44.745056	92.734268	95.656166	101.59106	23.273705	50.065342	0.42857143	0.42857143	0.75	0.75	2.3593779	1.0664731	-42345.938	-47082.688	-206280.09	-212049.94	-64.435822	-203.55434	-8.5842695	-11.36894	8.5842695	11.36894	0.14544	0.82858002	998.0589	949.39447	143.75471	222.94305	872.00146	825.46277	980.36157	850.38312	158.908	611.82697	746.61365	152.68956	92.537231	184.87791	166.14714	161.66261	166.14714	161.66261	4	4	0	0	2.5695226	2.5488005	1	0	0.72727275	0	1.3506	0.71600002	25.385227	0	23.269535	15.490929	23.862217	47.724434	0	50.770454	0	0	0	0	0	0	70.572739	0	0	75.473625	41.326191	0	4.2410498	3.37396	23.862217	47.724434	25.385227	0	0	50.770454	5.2434282	0	20.767498	0	70.572739	75.473625	5.2587838	15.490929	33.326015	0	2.6814387	2.0807741	1.2461143	1.221051	0.4276492	0.91317004	49.330002	74.599998	0.68403846	0.68007702	4.4594316	4.1699252	2.5872664	2.7247529	6.5690522	6.2517991	166.14714	161.66261	203.71646	179.87321	147	133.375	175.56148	171.17162	13.566921	0	5.6825762	0	107.8005	63.233978	12.949531	29.416998	32.816418	54.267685	1.42339	2.0981426	0.20253021	0.066023886	2.9295132	3.0545218	2.310179	2.6446047	1.2408469	1.7406762	0.53220707	1.0197729	0.21274824	0.4846307	0.03194708	0.1676008	0	0.012326279	0	0	441.375	274.25	257	152.75	191.875	117.625	162.5	99.75	137.25	80.75	101.25	64.375	62	28.125	29.375	3.875	6.5383482	0.70710677	0.86602539	1.118034	6.4031243	0.5	0.5	8.276473	0.70710677	8.0622578	0.86602539	0.70710677	-2.1081312	-2.3486023	-2.0949643	-2.2948387	-2.0442076	-2.2815423	-4.6884875	-5.2056565	-4.546155	-5.2029328	-4.4195576	-5.1830096	1.1931926	1.2033248	184.875	304.375	225.125	405.875	134.25	270.75	45.25	113	15.5	47	2.75	13.25	0	1.375	0	0	0.1009772	0.41232732	0.016923077	0.13283208	0.38018149	0.92680848	0.45126364	0.70908618	0.6897828	0.93042123	0.80959594	1.2136179	0.90600407	1.3430535	0.64773017	1.4120984	0.93258959	1.1771277	1.2423031	1.6181359	0.20847005	0.4718582	0.54942191	0.76161033	0.76547641	1.0511906	0.86720431	1.1506912	0.870175	1.1683069	1.7265495	1.3622452	0	3.0702875	0	0	1.2569081	1.2235886	303.52258	295.03381	381.5	361	744.75	808.75	430.25	549.5	186.5	302	61.25	121.25	19.375	48.5	2.75	13.25	0	1.375	0	0	559.875	504.375	205.125	143.625	52.25	31.25	16	8.25	3.875	1.5	0	0	0	0	151.16499	146.142	166	151	11	7	50	38
Artemisinin	Amidosulfonic acid	No	LN	O=C1C(C)C2C34OOC(C)(OC3O1)CCC4C(C)CC2	S(=O)(=O)(O)N	3.8050928	3.8113751	-88182.25	-32397.074	-667016.75	-95350.727	-154.65057	-136.83961	-10.56012	-12.60951	10.56012	12.60951	0.87564999	-0.54496002	45.079445	8.4063787	456.67719	213.67763	456.67719	213.67763	0	0	0	0	1	1	1	2	4	3	0	0	42	8	0	4	4	7	20	5	12	0	58.156837	14.490225	1.3846866	1.8112781	15	0	0	0	0	22	3	0	0	1	5	3	0	0	1	1.8182865	3.0237157	-2.8763011	-2.2074893	-0.46847317	-0.52288622	0.48142555	0.5246048	2.9546874	2.2487688	-2.9138391	-2.5830636	-0.40296918	-0.66016972	0.52481794	0.55048263	2.9398463	1.9863957	-2.6583734	-1.8788141	-0.33618459	-0.3466312	0.60764611	0.63067895	3.1623287	2.6188834	30.756554	9.0956211	0	0	0	0	0	0	45	7	1	0	23	4	3	4	0	0	0	0	44	7	0	0	14.120955	4.5	12.25642	3.0658054	10.215178	0	10.292529	0	9.4617796	2	7.713058	2.2548294	6.0543661	0	6.0990243	0	7	0	7	0	1.0725014	1.6115187	0.76930565	1.293088	7	2	67.720932	26.466953	15.392588	32.016434	-3.2059937	-130.29907	10.423069	-130.36034	0.004222634	0	0	0	2.59E+12	2.27E+09	-9.7782021	-4.731451	2.59E+12	2.27E+09	-3.9392874	-18.967491	8.5961571	2.3021958	13.212008	45.260635	33.304897	122.50866	13.629063	-0.061268106	-0.79150105	-0.69683796	-0.38651478	-0.37585041	-0.01928976	0.08731623	3.1303203	1.4818815	-0.89714968	-1.3480653	-0.31035468	-0.5494197	-0.002505066	0.12208351	3.1423492	1.2894707	-0.53425395	-0.41523531	-0.21040775	-0.14751501	0.10722204	0.19325955	3.3267074	1.8035614	0.21797732	0.18308167	6.1551886	4.2709622	6.7819748	11.454227	6.7819748	0	0.72404015	-1.2565448	0.72404015	-2.1259458	-2.328289	0.95120424	0	1.5152313	0.95388722	0	7.165029	1.6932765	0	-0.99999052	14	1.9769267	14	14	1	1.0001192	0	13.155174	13.648394	5	4.2631578	1	1.6952908	0	13.022482	6.9609375	4.0571489	1.53125	1.6103241	0	2.6417074	2.1317871	5	4	0	3	0	0	3.582	-1.6210001	-3.4716799	0.30298999	3.2725534	3.6426919	-88505.227	-33184.637	-655666.63	-94321.234	-124.02571	27.42877	-10.87649	-12.05954	10.87649	12.05954	0.70187002	-1.95129	7.0486565	1.467822	0	0.54197603	0.7765764	0.76507992	0.9724291	19	0	4	0	1	0	0	0	1.578668	0.5263384	-1.578668	-0.5263384	0.169572	0.37784851	0.19891214	0.41727439	98.274422	0	4.2653861	17.238026	0	10.324173	0	15.105593	12.263453	0	14.708499	0	0	0	44.851616	0	37.495354	32.016521	9.0437498	7.2334704	0	7.2334704	10.208881	16.070677	0	2.503756	0	0.78448415	0.89132196	0.47116494	0.54578263	0.10538135	0.10867802	0.21551585	0.10867802	0.52883506	0.45421734	0.1101345	0	192.12025	83.728065	115.38834	51.269154	25.807903	10.208881	52.779854	10.208881	129.51176	42.667789	26.971952	0	0.42857143	0.5	0.75	1	3.6450274	2.9074767	-82636.43	-29433.535	-653627.19	-89138.234	-158.23212	-132.29198	-10.78035	-10.88461	10.78035	10.88461	-0.15042999	-0.32001999	2210.6523	164.28249	1038.6576	92.817497	1466.22	116.22608	1916.4272	119.52139	1121.4878	48.128754	776.37323	44.993332	312.79126	71.1604	244.9001	93.936943	244.9001	93.936943	4	1	1	0	2.7981894	1.3007668	4	0	0.1	0.2	2.3949001	-1.8178	0	54.222187	7.7454643	48.171688	81.819725	8.3446236	0	0	17.643185	0	0	0	0	0	0	0	75.473625	0	99.978043	0	6.8046999	1.5326	73.293228	48.171688	0	22.930752	17.643185	0	8.5265026	0	0	31.291433	75.473625	0	7.7454643	0	99.978043	8.3446236	2.4099162	1.4115164	1.8617485	0.76891702	1.1251426	0.60396028	53.990002	80.389999	0.51481563	0.90438145	5.523562	3	2.5399911	0.9709506	8.4195395	4.25	244.9001	93.936943	367.00107	75.086922	263.25	60.25	281.14902	90.196167	30.537619	0	0	20.13512	160.29349	0	33.029301	15.105593	30.537619	68.159904	5.3953252	2.290005	0.23970899	0.018945701	2.6517773	3.5159717	1.7756623	3.1972449	0.80558389	2.7315907	0.39811906	1.7151394	0.18423676	0.9681465	0.050205711	0.51852721	0.004379716	0.2279999	0	0.061297577	578.125	116.625	340.375	50.875	271.25	34.875	245	17.625	218.5	7.875	157.125	2.875	79.625	0.375	31.75	0	7.228416	8.031189	7.1763501	8.1240387	0.5	6.8920245	0.70710677	0.5	0.70710677	0.5	0.70710677	0.70710677	-2.2570698	-1.41389	-2.2559736	-1.4114922	-2.2545061	-1.4032694	-5.4111814	-7.4074349	-5.3114209	-7.0587072	-5.095974	-6.9967241	1.2020918	1.136856	230.75	160.25	274.625	262.25	173.75	235.625	66.125	118.625	24.25	58.5	5.75	31.25	0.5	13.125	0	3	0.089400925	1.9820789	0.023469388	1.8439716	1.1877036	1.4092766	1.0598711	1.248091	1.0759208	1.3579838	1.2929488	1.1685724	1.5141792	1.184865	1.8226515	0.95152235	1.5276124	1.8192571	1.2021793	0	0.81477576	0.46399888	2.2796693	0.45090255	3.7727251	0.47458628	4.1858115	0.78477341	4.3511286	1.0152637	4.5800614	1.330487	5.3393946	1.7583119	0	2.2016308	1.4401109	1.0689952	407.4339	189.89793	586.75	203	831.625	650.625	411	518.125	177.75	335	66.125	151.875	24.25	69.125	5.75	32.5	0.5	13.125	0	3	600.875	490.375	136.375	255.875	4	99.375	0	33.25	0	10.625	0	1.25	0	0	282.336	97.094002	627	16	48	0	122	20
Paracetamol	Ascorbic acid	No	Pa TS	O=C(Nc1ccc(O)cc1)C	O=C1C(O)=C(O)C(C(O)CO)O1	2.6221473	0.96047229	-46027.703	-64592.992	-211907.94	-294290.59	-59.09457	-237.87376	-8.4655199	-9.5547304	8.4655199	9.5547304	0.25455999	-0.44292	22.785137	20.706345	342.47772	333.16336	342.47772	333.16336	1	0	1	0	0	2	0	3	2	5	6	0	20	20	2	4	4	9	11	12	7	5	31.909237	31.419012	1.5954618	1.5709506	8	6	0	0	0	9	8	0	1	0	2	6	0	0	0	2.2054572	2.5964684	-2.2998581	-2.5009716	-0.61590123	-0.69562441	0.62525588	0.74367368	2.2784643	2.6227434	-2.3489609	-2.6801896	-0.55154735	-0.82934767	0.67019856	0.55678648	2.3865898	2.4504216	-1.9821142	-2.3007514	-0.44730929	-0.57124507	0.78438872	0.82933503	2.5906546	2.8135939	11.456863	11.619656	1	2	0.090909094	0.16666667	6	0	20	20	1	2	11	12	2	5	2	2	0.18181819	0.16666667	13	18	0	0	8.2675848	9.3009653	6.1648631	5.9671583	4.809401	3.3618073	5.5604777	3.5938582	5.1815405	5.5745859	3.2490981	3.1958475	2.3213673	1.5302567	3.2103434	1.7415817	0	2	0	2	1.0283333	1.2648042	0.74203622	0.94384623	7	6	-13.880193	84.676659	5.5964031	28.339855	-42.233067	40.22583	-31.804945	40.754166	0.000179171	0.000209652	0	0	2.58E+11	2.51E+08	-3.8982153	-6.5535421	2.58E+11	2.51E+08	-16.360397	-20.836882	3.7313185	1.3145007	10.004702	10.810195	8.5968523	14.267927	10.428119	0.52833647	-0.81409049	-0.79077744	-0.45780459	-0.45987651	0.082701199	0.20419729	2.0724747	2.2362881	-0.99736053	-0.93982822	-0.31261334	-0.58208936	0.12389528	0.06112713	2.2220063	2.1189663	-0.46823248	-0.52164072	-0.23143777	-0.27547947	0.20670979	0.24744362	2.373507	2.4318523	0.025435461	0.086345121	2.8072677	6.2228479	7.0392466	10.283262	2.7336121	2.6371441	1.0882716	-1.162369	1.0881463	-1.2045313	-1.4732229	0.17346713	0	0	4.4597535	2.2486045	4.2467012	3.7691567	-0.001280073	-0.3312684	9.8922091	7.3029218	14	9.9075994	1.0098538	1.9227129	0.000763623	5.4272466	9.090909	10.083333	4.1326532	3.8062284	3.2653062	1.8595041	6.1692924	8.6589355	2.6813617	3.2191904	2.0340402	1.5539644	1.5038276	2.322897	3	6	2	4	0	0	0.889	-1.253	-1.23238	0.40355	3.1528637	1.9420129	-46165.371	-64900.199	-211401.44	-292748.22	-63.83979	-249.86758	-8.8845196	-9.5278902	8.8845196	9.5278902	0.086259998	-0.51577997	4.2307181	3.5380616	0	0.14663438	0.30403087	0.88946933	0.75833136	6	5	1	1	1	2	0	0	1.091136	2.0448661	-1.091136	-2.0448661	0.20358108	0.15636043	0.32977641	0.19187789	38.243385	0	25.520063	32.012836	0	18.268377	8.6190128	8.458519	23.273705	41.296692	0	0	0	14.708499	49.019615	0	0	0	0	0	0	0	0	13.566921	16.070677	7.9044313	31.070162	0.73069018	0.36284682	0.42426834	0.29119816	0.12923095	0.29119816	0.26930982	0.63715321	0.57573169	0.70880181	0.14007887	0.34595501	121.40208	58.739735	70.490967	47.140839	21.471352	47.140839	44.745056	103.14603	95.656166	114.74493	23.273705	56.005188	0.42857143	0.5	0.75	1	2.3593779	1.3534585	-42345.938	-59869.68	-206280.09	-288439.88	-64.435822	-233.77657	-8.5842695	-9.4807596	8.5842695	9.4807596	0.14544	-0.35505	998.0589	1086.2043	143.75471	320.25378	872.00146	798.79553	980.36157	1053.3595	158.908	513.74237	746.61365	452.36594	92.537231	120.09608	166.14714	161.88576	166.14714	161.88576	4	3	0	0	2.5695226	2.4833992	1	1	0.72727275	0.58333331	1.3506	-1.4074	25.385227	50.770454	23.269535	7.7454643	23.862217	47.799404	0	71.696709	0	0	0	10.486856	0	0	70.572739	0	0	0	41.326191	0	4.2410498	3.52562	23.862217	34.862103	25.385227	50.770454	0	50.770454	5.2434282	23.424154	20.767498	0	70.572739	0	5.2587838	28.671722	33.326015	0	2.6814387	2.2843928	1.2461143	1.2675908	0.4276492	0.67125833	49.330002	107.22	0.68403846	0.65002245	4.4594316	4.5849624	2.5872664	2.3822954	6.5690522	6.878418	166.14714	161.88576	203.71646	186.60243	147	139.25	175.56148	174.07262	13.566921	13.566921	5.6825762	0	107.8005	55.892551	12.949531	17.212255	32.816418	67.834602	1.42339	1.5037235	0.20253021	0.034120392	2.9295132	3.1175654	2.310179	2.866082	1.2408469	2.1995239	0.53220707	1.2295634	0.21274824	0.70091075	0.03194708	0.35531318	0	0.11602239	0	0.028843053	441.375	261.125	257	145.75	191.875	100.625	162.5	78.75	137.25	58.5	101.25	42.875	62	29.5	29.375	17	6.5383482	0.5	0.86602539	1	6.4031243	0.5	0.5	5.1234756	0.70710677	5.0497522	0.86602539	0.5	-2.1081312	-2.1731808	-2.0949643	-2.1653619	-2.0442076	-2.1514442	-4.6884875	-8.1708202	-4.546155	-7.1400108	-4.4195576	-7.037508	1.1931926	1.2019773	184.875	296.25	225.125	412.875	134.25	317.125	45.25	145.875	15.5	70.75	2.75	30.875	0	10.125	0	2.875	0.1009772	0.73664594	0.016923077	0.3984127	0.38018149	0.75805932	0.45126364	0.67243654	0.6897828	0.710922	0.80959594	0.82510132	0.90600407	1.0717442	0.64773017	1.4806904	0.93258959	1.8366988	1.2423031	1.9375224	0.20847005	0.29023364	0.54942191	0.40335649	0.76547641	0.59403473	0.86720431	0.67416459	0.870175	0.89579773	1.7265495	1.23636	0	2.0253711	0	3.3292043	1.2569081	1.2300291	303.52258	297.14743	381.5	365.5	744.75	865.625	430.25	638.625	186.5	374.5	61.25	160.5	19.375	74.125	2.75	31.375	0	10.125	0	2.875	559.875	569.375	205.125	225.75	52.25	57.375	16	14.625	3.875	3.375	0	0.5	0	0	151.16499	176.12399	166	188	11	17	50	58
Hydroquinone	Benzidine	Yes	DB	Oc1ccc(O)cc1	Nc1ccc(-c2ccc(N)cc2)cc1	2.2655861	2.4720347	-34394.949	-48779.605	-132538.2	-271686.84	-65.657272	47.46788	-8.7336998	-7.9353099	8.7336998	7.9353099	0.23301999	0.14445999	16.164759	31.321516	274.88693	397.85666	274.88693	397.85666	1	1	1	1	0	0	0	0	2	0	6	12	14	26	2	2	4	2	8	14	6	12	20.283419	34.172333	1.4488156	1.3143204	6	12	0	0	0	6	12	0	0	2	2	0	0	0	0	2.2646422	1.8016256	-2.1692731	-2.2850993	-0.75684702	-0.64474297	0.79791343	0.70143652	2.1309874	2.2117188	-1.9700137	-2.3307307	-0.70276606	-0.53807992	0.79322523	0.80591482	2.3751178	2.4253001	-1.8550557	-1.9248362	-0.59695941	-0.49986199	0.9400999	0.85431087	2.4445145	2.5742784	6.5592418	11.798484	0	1	0	0.06666667	6	12	14	27	0	0	8	15	1	2	0	1	0	0.06666667	8	15	0	0	5.9831276	9.9662552	4.2038283	7.7735028	3.309401	6.6188021	3.9831276	7.9662552	3.7876937	6.7540202	2.2685809	4.4700847	1.8213673	3.8927345	2.6329932	5.5993195	0	0	0	0	1.0499356	0.9577232	0.75463432	0.67441833	5	9	0.53364009	7.4392419	5.5413613	6.2098303	-14.992929	-24.284634	-11.889457	-6.2233992	8.16E-15	7.58E-15	0	0	3.66E+11	1.74E+10	-2.503916	-1.4348447	3.66E+11	1.74E+10	-13.231646	-5.0055814	3.250742	5.9719744	4.6241078	18.841526	3.6309934	1.4808358	3.1034725	18.061235	-0.76621825	-0.81364125	-0.46372244	-0.38407964	0.18543673	0.081658386	1.8931462	2.2569308	-0.76267397	-1.3345413	-0.311885	-0.26386139	0.15752824	0.16445385	2.110517	2.4488192	-0.43245378	-0.40795547	-0.25147852	-0.21605732	0.28108415	0.19305076	2.1841278	2.5877323	0	0	1.7703366	1.9121082	4.9581981	6.7285762	1.4276696	1.3150425	0.85245848	2.2090914	0.85214829	2.2090914	-0.91941267	-2.6403339	0	0	3.4274228	6.8210874	3.0372181	5.8435469	-0.003532042	0	9.4504375	14	14	14	1.0237448	1	0.002109406	0	6.125	10.515555	2.52	4.6799998	1.8	2.75	4.3645353	6.6259599	1.6948504	2.8307774	1.1498824	1.6116164	0.9246543	1.3397585	2	2	2	4	0	0	1.29	2.5220001	-0.66097999	-3.25302	2.2433197	1.761349	-34511.742	-48838.258	-132479.31	-270247	-73.92952	46.779121	-8.5236101	-8.5633497	8.5236101	8.5633497	0.12799001	0.11517	3.030412	5.769505	1	0.21303344	0.10021461	0.78696656	0.8997854	6	12	1	2	0	1	0	0	0.8377021	1.0244954	-0.8377021	-1.0244954	0.25941595	0.12095785	0.42954472	0.29502782	0	13.399102	33.978584	34.123089	0	34.476051	0	0	20.648346	0	0	0	0	0	49.019615	53.436695	0	49.019615	0	0	0	0	0	0	0	15.535081	13.302238	0.69640094	0.93273437	0.54164976	0.58535814	0.13034795	0.067265645	0.30359903	0.067265645	0.45835027	0.41464186	0.17325108	0	82.998199	184.45456	64.554695	115.75855	15.535081	13.302238	36.183426	13.302238	54.626926	81.998245	20.648346	0	0.40000001	0.44444445	0.66666669	0.80000001	2.2192328	0.054129474	-32066.877	-44526.234	-129397.34	-264873.75	-65.979332	43.133461	-8.7619305	-8.0225296	8.7619305	8.0225296	0.17335001	-0.24955	427.53601	1828.2134	91.079468	183.21368	336.45654	1644.9996	427.53601	1828.2134	149.84116	503.73856	277.69485	1324.4747	0	0	119.18163	197.75679	119.18163	197.75679	3	5	0	0	1.9704664	3.1500621	1	2	1	1	1.0978	2.5179999	50.770454	65.794373	0	0	0	0	0	0	0	0	0	0	0	0	70.572739	147.51663	0	0	10.486856	5.513495	2.97716	6.0702801	0	0	50.770454	0	0	0	10.486856	0	0	11.884645	70.572739	206.93985	0	0	0	0	1.8412997	3.2883799	1.3539026	1.4175673	0	0	40.459999	52.040001	0.8112781	0.61744827	4	4.9068904	1.9905418	2.8380249	5.649457	7.2784166	119.18163	197.75679	145.91438	273.18652	104.875	192.375	127.77341	214.7541	0	0	0	35.484978	80.151016	144.28413	0	0	27.133842	35.484978	2.1986532	0.20232001	0.28940561	0.34345901	3.0693126	2.9524219	2.5533705	2.6442814	1.0295597	1.0561166	0.43906951	0.35102409	0.17743479	0.13769592	0.020964067	0.001811748	0	0	0	0	367.375	644.875	208.5	390.5	151.375	278.75	132.5	232.875	113.875	205.375	98.25	181.625	57.875	138.5	22.375	73.625	6.5	4	0.5	0.5	6.5192022	3.5	0.5	5	0.5	13.009612	1	13.93736	-1.9749132	-2.1315022	-1.949054	-2.1304765	-1.9296148	-2.1229153	-4.4403486	-4.2194586	-4.4254093	-4.1638789	-4.3248544	-4.0894752	1.1331062	1.2033066	169.5	78.75	200	74.125	93.375	26.75	32.25	0.125	11.5	-2	1.25	-0.75	0	0	0	0	0.0867052	0.04529148	0.010377359	0.004830918	0.33929408	0.043523934	0.32038036	0.10845734	0.30413321	0.1249093	0.35941282	0.073918402	0.47265422	0.03886015	0.52830249	0.088520095	0.44361633	0.15734366	0.69890308	0.40605113	0.2438675	0.021649236	0.5475356	0.054385912	0.9750604	0.064296752	1.3431569	0.15023977	1.8991296	0.095418744	2.5391667	0.84134692	0	0	0	0	1.2089783	1.3360997	240.49232	351.77014	290.75	470	605.5	922.625	328.875	512.875	121.5	162.75	39.375	46.25	13.125	12.625	1.375	1.125	0	0	0	0	436	843.875	128.875	438.75	28.125	136	7.125	46.125	1.625	14.625	0.125	1.875	0	0	110.112	184.24199	62	315	7	18	36	70
Artemisinin	Benzoic acid	No	LN	O=C1C(C)C2C34OOC(C)(OC3O1)CCC4C(C)CC2	O=C(O)c1ccccc1	3.8050928	2.4179432	-88182.25	-37354.219	-667016.75	-151621.02	-154.65057	-67.955673	-10.56012	-10.08378	10.56012	10.08378	0.87564999	-0.46843001	45.079445	17.924759	456.67719	289.05814	456.67719	289.05814	0	1	0	1	1	0	1	0	4	2	0	6	42	15	0	2	4	4	20	9	12	6	58.156837	21.442099	1.3846866	1.4294733	15	7	0	0	0	22	6	0	0	0	5	2	0	0	0	1.8182865	2.2906082	-2.8763011	-2.1609256	-0.46847317	-0.63632387	0.48142555	0.6890161	2.9546874	2.1639042	-2.9138391	-2.1051879	-0.40296918	-0.54315341	0.52481794	0.76243216	2.9398463	2.2676179	-2.6583734	-1.8467311	-0.33618459	-0.46584502	0.60764611	0.83215487	3.1623287	2.4730387	30.756554	7.517242	0	1	0	0.11111111	0	6	45	15	1	1	23	9	3	1	0	1	0	0.11111111	44	8	0	0	14.120955	6.6902347	12.25642	4.7422132	10.215178	3.8867514	10.292529	4.6902347	9.4617796	4.3045306	7.713058	2.5884144	6.0543661	2.1606836	6.0990243	3.1498299	7	0	7	0	1.0725014	1.0251669	0.76930565	0.74922007	7	5	67.720932	10.974861	15.392588	3.7383287	-3.2059937	-7.2143283	10.423069	-1.7968237	0.004222634	2.81E-14	0	0	2.59E+12	4.41E+10	-9.7782021	-2.1266143	2.59E+12	4.41E+10	-3.9392874	-9.3024273	8.5961571	3.0067604	13.212008	10.603499	33.304897	6.0265961	13.629063	5.4175043	-0.79150105	-0.74657285	-0.38651478	-0.42395213	-0.01928976	0.1107562	3.1303203	1.9421742	-0.89714968	-0.85410458	-0.31035468	-0.3109673	-0.002505066	0.18222699	3.1423492	2.0490565	-0.53425395	-0.40451828	-0.21040775	-0.22441636	0.10722204	0.21903294	3.3267074	2.2351949	0.21797732	0	6.1551886	2.2947249	6.7819748	4.812336	6.7819748	1.98517	0.72404015	1.0787467	0.72404015	1.3375965	-2.328289	-1.5128956	0	0	0.95388722	4.2130013	7.165029	3.4272532	0	-0.99534768	14	4.669693	14	14	1	1.0300694	0	3.2016389	13.648394	7.1111112	4.2631578	3.2396693	1.6952908	2	13.022482	4.6822257	4.0571489	2.0043066	1.6103241	1.163252	2.6417074	1.0427351	5	2	0	1	0	0	3.582	1.5829999	-3.4716799	-1.35428	3.2725534	2.2786722	-88505.227	-37453.254	-655666.63	-151074.63	-124.02571	-65.738998	-10.87649	-9.7634802	10.87649	9.7634802	0.70187002	-0.52048999	7.0486565	3.4539573	0	0.54197603	0.24081214	0.76507992	0.75918788	19	6	4	1	1	1	0	0	1.578668	0.86843967	-1.578668	-0.86843967	0.169572	0.33535516	0.19891214	0.37710103	98.274422	2.2085397	4.2653861	21.326929	0	0	0	0	12.263453	10.324173	14.708499	14.708499	0	0	44.851616	24.509808	37.495354	36.764713	0	7.2334704	0	7.2334704	0	16.070677	13.566921	2.503756	7.7675405	0.78448415	0.64653033	0.47116494	0.62975144	0.10538135	0.16263857	0.21551585	0.35346967	0.52883506	0.37024856	0.1101345	0.19083108	192.12025	84.80999	115.38834	82.608978	25.807903	21.334461	52.779854	46.367134	129.51176	48.568142	26.971952	25.032671	0.42857143	0.40000001	0.75	0.66666669	3.6450274	2.2523966	-82636.43	-34802.977	-653627.19	-147909.92	-158.23212	-66.16375	-10.78035	-10.13341	10.78035	10.13341	-0.15042999	-0.53333998	2210.6523	546.25262	1038.6576	131.54427	1466.22	414.70837	1916.4272	546.25262	1121.4878	186.17635	776.37323	360.07629	312.79126	0	244.9001	131.17712	244.9001	131.17712	4	3	1	0	2.7981894	2.1149399	4	1	0.1	0.66666669	2.3949001	1.3848	0	0	7.7454643	7.7454643	81.819725	0	0	25.385227	17.643185	27.047791	0	0	0	0	0	88.215919	75.473625	0	99.978043	0	6.8046999	3.3401301	73.293228	23.862217	0	0	17.643185	25.385227	8.5265026	3.185575	0	0	75.473625	88.215919	7.7454643	7.7454643	99.978043	0	2.4099162	2.0357063	1.8617485	1.3603938	1.1251426	0	53.990002	37.299999	0.51481563	0.7642045	5.523562	4.1699252	2.5399911	2.1498685	8.4195395	6.0047355	244.9001	131.17712	367.00107	163.00017	263.25	119.125	281.14902	140.922	30.537619	0	0	0	160.29349	81.251015	33.029301	14.708499	30.537619	27.133842	5.3953252	5.1870356	0.23970899	0.24457401	2.6517773	2.9850645	1.7756623	2.1763763	0.80558389	1.1845843	0.39811906	0.50616491	0.18423676	0.21275362	0.050205711	0.053081296	0.004379716	0.008875222	0	0	578.125	390.75	340.375	216.25	271.25	162.5	245	141.5	218.5	126.375	157.125	99.5	79.625	49.125	31.75	23.375	7.228416	6.5192022	7.1763501	6.5	0.5	0.5	0.70710677	0.5	0.70710677	0.70710677	0.70710677	0.5	-2.2570698	-1.9857337	-2.2559736	-1.9747437	-2.2545061	-1.965909	-5.4111814	-5.3330188	-5.3114209	-5.2645407	-5.095974	-5.2019258	1.2020918	1.1461706	230.75	178.25	274.625	220.375	173.75	134.625	66.125	47.625	24.25	16.75	5.75	3.875	0.5	0.75	0	0	0.089400925	0.10692307	0.023469388	0.027385158	1.1877036	1.2909263	1.0598711	1.1777029	1.0759208	1.3776584	1.2929488	1.7136083	1.5141792	1.8850405	1.8226515	1.8234909	1.5276124	0.69628382	1.2021793	0.45777273	0.81477576	0.63568568	2.2796693	1.9806424	3.7727251	2.8348019	4.1858115	3.443589	4.3511286	3.8107338	4.5800614	4.7928071	5.3393946	5.0870528	0	0	1.4401109	1.2314278	407.4339	258.23682	586.75	318	831.625	629.875	411	333.875	177.75	148.875	66.125	51	24.25	17.375	5.75	3.875	0.5	0.75	0	0	600.875	451.625	136.375	113.5	4	14.25	0	3.375	0	0.625	0	0	0	0	282.336	122.12299	627	88	48	9	122	40
Paracetamol	Benzoic acid	No	Pa TS	O=C(Nc1ccc(O)cc1)C	O=C(O)c1ccccc1	2.6221473	2.4179432	-46027.703	-37354.219	-211907.94	-151621.02	-59.09457	-67.955673	-8.4655199	-10.08378	8.4655199	10.08378	0.25455999	-0.46843001	22.785137	17.924759	342.47772	289.05814	342.47772	289.05814	1	1	1	1	0	0	0	0	2	2	6	6	20	15	2	2	4	4	11	9	7	6	31.909237	21.442099	1.5954618	1.4294733	8	7	0	0	0	9	6	0	1	0	2	2	0	0	0	2.2054572	2.2906082	-2.2998581	-2.1609256	-0.61590123	-0.63632387	0.62525588	0.6890161	2.2784643	2.1639042	-2.3489609	-2.1051879	-0.55154735	-0.54315341	0.67019856	0.76243216	2.3865898	2.2676179	-1.9821142	-1.8467311	-0.44730929	-0.46584502	0.78438872	0.83215487	2.5906546	2.4730387	11.456863	7.517242	1	1	0.090909094	0.11111111	6	6	20	15	1	1	11	9	2	1	2	1	0.18181819	0.11111111	13	8	0	0	8.2675848	6.6902347	6.1648631	4.7422132	4.809401	3.8867514	5.5604777	4.6902347	5.1815405	4.3045306	3.2490981	2.5884144	2.3213673	2.1606836	3.2103434	3.1498299	0	0	0	0	1.0283333	1.0251669	0.74203622	0.74922007	7	5	-13.880193	10.974861	5.5964031	3.7383287	-42.233067	-7.2143283	-31.804945	-1.7968237	0.000179171	2.81E-14	0	0	2.58E+11	4.41E+10	-3.8982153	-2.1266143	2.58E+11	4.41E+10	-16.360397	-9.3024273	3.7313185	3.0067604	10.004702	10.603499	8.5968523	6.0265961	10.428119	5.4175043	-0.81409049	-0.74657285	-0.45780459	-0.42395213	0.082701199	0.1107562	2.0724747	1.9421742	-0.99736053	-0.85410458	-0.31261334	-0.3109673	0.12389528	0.18222699	2.2220063	2.0490565	-0.46823248	-0.40451828	-0.23143777	-0.22441636	0.20670979	0.21903294	2.373507	2.2351949	0.025435461	0	2.8072677	2.2947249	7.0392466	4.812336	2.7336121	1.98517	1.0882716	1.0787467	1.0881463	1.3375965	-1.4732229	-1.5128956	0	0	4.4597535	4.2130013	4.2467012	3.4272532	-0.001280073	-0.99534768	9.8922091	4.669693	14	14	1.0098538	1.0300694	0.000763623	3.2016389	9.090909	7.1111112	4.1326532	3.2396693	3.2653062	2	6.1692924	4.6822257	2.6813617	2.0043066	2.0340402	1.163252	1.5038276	1.0427351	3	2	2	1	0	0	0.889	1.5829999	-1.23238	-1.35428	3.1528637	2.2786722	-46165.371	-37453.254	-211401.44	-151074.63	-63.83979	-65.738998	-8.8845196	-9.7634802	8.8845196	9.7634802	0.086259998	-0.52048999	4.2307181	3.4539573	0	0.14663438	0.24081214	0.88946933	0.75918788	6	6	1	1	1	1	0	0	1.091136	0.86843967	-1.091136	-0.86843967	0.20358108	0.33535516	0.32977641	0.37710103	38.243385	2.2085397	25.520063	21.326929	0	0	8.6190128	0	23.273705	10.324173	0	14.708499	0	0	49.019615	24.509808	0	36.764713	0	0	0	0	0	13.566921	13.566921	7.9044313	7.7675405	0.73069018	0.64653033	0.42426834	0.62975144	0.12923095	0.16263857	0.26930982	0.35346967	0.57573169	0.37024856	0.14007887	0.19083108	121.40208	84.80999	70.490967	82.608978	21.471352	21.334461	44.745056	46.367134	95.656166	48.568142	23.273705	25.032671	0.42857143	0.40000001	0.75	0.66666669	2.3593779	2.2523966	-42345.938	-34802.977	-206280.09	-147909.92	-64.435822	-66.16375	-8.5842695	-10.13341	8.5842695	10.13341	0.14544	-0.53333998	998.0589	546.25262	143.75471	131.54427	872.00146	414.70837	980.36157	546.25262	158.908	186.17635	746.61365	360.07629	92.537231	0	166.14714	131.17712	166.14714	131.17712	4	3	0	0	2.5695226	2.1149399	1	1	0.72727275	0.66666669	1.3506	1.3848	25.385227	0	23.269535	7.7454643	23.862217	0	0	25.385227	0	27.047791	0	0	0	0	70.572739	88.215919	0	0	41.326191	0	4.2410498	3.3401301	23.862217	23.862217	25.385227	0	0	25.385227	5.2434282	3.185575	20.767498	0	70.572739	88.215919	5.2587838	7.7454643	33.326015	0	2.6814387	2.0357063	1.2461143	1.3603938	0.4276492	0	49.330002	37.299999	0.68403846	0.7642045	4.4594316	4.1699252	2.5872664	2.1498685	6.5690522	6.0047355	166.14714	131.17712	203.71646	163.00017	147	119.125	175.56148	140.922	13.566921	0	5.6825762	0	107.8005	81.251015	12.949531	14.708499	32.816418	27.133842	1.42339	5.1870356	0.20253021	0.24457401	2.9295132	2.9850645	2.310179	2.1763763	1.2408469	1.1845843	0.53220707	0.50616491	0.21274824	0.21275362	0.03194708	0.053081296	0	0.008875222	0	0	441.375	390.75	257	216.25	191.875	162.5	162.5	141.5	137.25	126.375	101.25	99.5	62	49.125	29.375	23.375	6.5383482	6.5192022	0.86602539	6.5	6.4031243	0.5	0.5	0.5	0.70710677	0.70710677	0.86602539	0.5	-2.1081312	-1.9857337	-2.0949643	-1.9747437	-2.0442076	-1.965909	-4.6884875	-5.3330188	-4.546155	-5.2645407	-4.4195576	-5.2019258	1.1931926	1.1461706	184.875	178.25	225.125	220.375	134.25	134.625	45.25	47.625	15.5	16.75	2.75	3.875	0	0.75	0	0	0.1009772	0.10692307	0.016923077	0.027385158	0.38018149	1.2909263	0.45126364	1.1777029	0.6897828	1.3776584	0.80959594	1.7136083	0.90600407	1.8850405	0.64773017	1.8234909	0.93258959	0.69628382	1.2423031	0.45777273	0.20847005	0.63568568	0.54942191	1.9806424	0.76547641	2.8348019	0.86720431	3.443589	0.870175	3.8107338	1.7265495	4.7928071	0	5.0870528	0	0	1.2569081	1.2314278	303.52258	258.23682	381.5	318	744.75	629.875	430.25	333.875	186.5	148.875	61.25	51	19.375	17.375	2.75	3.875	0	0.75	0	0	559.875	451.625	205.125	113.5	52.25	14.25	16	3.375	3.875	0.625	0	0	0	0	151.16499	122.12299	166	88	11	9	50	40
"rac-1,1'-Bi(naphth-2-ol)"	benzoquinone	Yes	DB	Oc1c(-c2c(O)ccc3c2cccc3)c2c(cc1)cccc2	O=C1C=CC(=O)C=C1	2.4892926	0.008062257	-78243.125	-33724.551	-554319.88	-123029.13	8.7902603	-25.07798	-8.3809299	-10.87612	8.3809299	10.87612	-0.55160999	-1.73505	46.139103	14.831172	500.3681	259.32797	500.3681	259.32797	0	1	0	1	1	0	1	0	2	2	20	0	36	12	2	0	4	2	22	8	20	4	44.375771	17.509775	1.2326603	1.4591479	20	6	0	0	0	14	4	0	0	0	2	2	0	0	0	1.6155021	2.2708447	-2.2803404	-2.1444497	-0.72669649	-0.59327322	0.77277195	0.49851274	2.25634	2.2341306	-2.0443127	-2.1873031	-0.61900836	-0.52542406	0.83149064	0.50794101	2.5198784	2.2159705	-1.9222252	-1.8380178	-0.55959219	-0.38079596	0.9403258	0.68863338	2.6219697	2.5481751	15.304898	6.2888279	1	0	0.039999999	0	22	0	39	12	0	4	25	8	1	1	1	0	0.039999999	0	17	8	0	0	15.104083	5.9831276	11.822631	4.1258979	10.928204	3.309401	13.104083	3.9831276	10.75402	3.7876937	7.1732812	2.2296154	6.7260675	1.8213673	9.5993195	2.6329932	0	0	0	0	1.0113201	1.1044291	0.70712262	0.78827792	9	5	38.335182	10.914501	8.706974	0.99784273	-1.3894982	-4.4305887	7.9901328	-2.3723557	0.001093781	0.000467097	0	0	7.03E+09	1.49E+12	-3.805409	-2.2448165	7.03E+09	1.49E+12	-12.834581	-11.91818	12.255863	3.5504465	13.545888	3.9445946	9.3811178	8.738101	9.379631	2.058233	-0.76322502	-0.67743421	-0.44299573	-0.4359003	0.11928786	0.030120021	2.5651078	1.8571587	-0.76275831	-0.82125956	-0.29218093	-0.31932682	0.16487803	0.056497447	2.7971456	1.857401	-0.43047214	-0.36728978	-0.2298311	-0.2226499	0.25179464	0.19875295	2.9071045	2.1525631	0.27199498	1.15E-06	1.6095146	3.1893208	7.3203869	3.1566596	3.4206734	3.1566596	4.9496412	1.1557171	4.8208418	1.1557171	-5.1689649	-1.475089	0	0	11.181719	3.7254961	8.7414865	2.9074104	-0.26430652	0	7.4478726	14	14	14	1.7902256	1	0.18230359	0	15.5232	6.125	6.4814816	2.52	2.8106508	1.8	10.508903	3.716748	4.2984443	1.4002867	1.8362663	0.92399871	2.0532696	0.65056413	2	2	2	0	1	0	5.6859999	0.336	-6.8431201	-1.41372	2.4089129	0.01118034	-78354.789	-33817.336	-549683.94	-122811.45	-7.7951002	-32.853931	-8.27318	-10.95843	8.27318	10.95843	-0.56888998	-1.50956	8.7307806	2.9204569	0	0.44504094	0.24574269	0.96618235	0.75425822	22	6	4	1	1	0	1	0	1.391929	0.62114024	-1.391929	-0.62114024	0.15614173	0.28851718	0.25806317	0.46350873	4.4170794	0	68.101669	17.061544	0	0	0	16.917038	20.648346	0	0	0	0	0	33.343967	49.019615	122.54904	0	0	0	0	0	0	0	27.133842	15.535081	0	0.8632499	0.75362444	0.64788818	0.69147414	0.058712635	0.24637555	0.13675013	0.24637555	0.35211185	0.30852586	0.078037493	0	228.41176	82.998199	171.42809	76.153458	15.535081	27.133842	36.183426	27.133842	93.167099	33.978584	20.648346	0	0.44444445	0.40000001	0.80000001	0.66666669	2.3959169	0.026019223	-73134.32	-31325.285	-544881.94	-119658.86	19.079359	-31.547449	-8.4782305	-10.92105	8.4782305	10.92105	-0.64985001	-1.70622	2913.1982	395.98914	1075.3815	97.311394	2334.6494	298.67792	2416.3652	395.98895	810.78595	289.63977	1465.2217	103.97939	637.19043	2.3699751	264.59518	110.13204	264.59518	110.13204	5	3	0	0	3.1897128	1.9139775	4	1	0	1	5.0711999	0.25060001	50.770454	0	0	11.375222	0	47.724434	0	0	0	0	0	0	0	0	228.38123	70.572739	0	0	10.486856	0	9.0219603	2.8294001	0	47.724434	50.770454	0	0	0	10.486856	0	16.663008	0	211.71822	70.572739	0	11.375222	0	0	2.8681507	1.4718763	1.706655	1.4609106	1.4958305	0.001576948	40.459999	34.139999	0.47938794	0.8112781	5.643856	4	2.8901184	1.9905418	8.6745024	5.649457	264.59518	110.13204	404.9227	137.1293	283.125	97.875	300.33694	122.11395	0	27.133842	0	0	219.87021	63.233978	0	16.917038	27.133842	27.133842	4.3512502	0.11475319	0.55672663	0.13327043	2.6107004	3.2424564	1.8864751	2.8187912	0.73524123	1.5427923	0.22474602	0.79167241	0.092195876	0.36729077	0.023467401	0.096425578	0.000494281	0	0	0	843.875	294.25	494.75	167.25	373.625	121.5	324.875	104	290	88.5	248.625	74.5	127.875	46.625	59.75	22.25	4.2720017	6.5	5	0.5	1.118034	6.5192022	0.5	8	0.70710677	0.5	0.5	8.0156097	-2.5915418	-2.0531082	-2.5822763	-1.9997963	-2.5599437	-1.9950515	-5.2292562	-4.785933	-5.0084205	-4.7763925	-4.8718753	-4.7261672	1.2369397	1.1312106	174.625	282.5	184.625	347.25	101	192	30.375	71.5	10.625	25.625	2.875	5.875	0.25	0	0	0	0.033456005	0.21090534	0.008849558	0.056490384	0.57285005	0.014992234	0.63639963	0.01657596	0.7706238	0.066845797	0.89639837	0.052482691	0.98259252	0.016719354	0.94605953	0.13408983	0.63391429	0.39711258	0.95376444	0.81231827	0.18305671	0.002370938	1.0844452	0.015306554	2.3388834	0.030106502	3.4811327	0.054122526	3.6023502	0.065647051	3.7608738	0.16477239	4.1647735	0	0	0	1.4586281	1.1858414	455.39371	230.21626	664.25	273	975.875	671.75	438	418.375	149.75	192.125	38	71.5	12.5	25.625	2.875	5.875	0.25	0	0	0	801.25	389.25	253.375	71.125	48.75	0.125	7.625	0	1.875	0	0	0	0	0	286.32999	108.096	915	62	40	7	122	36
Benzoic acid	Caffeine	Yes	DB	O=C(O)c1ccccc1	O=C1N(C)C(=O)c2n(C)cnc2N1C	2.4179432	3.5541387	-37354.219	-60616.941	-151621.02	-330648.41	-67.955673	9.2007999	-10.08378	-8.96031	10.08378	8.96031	-0.46843001	-0.34132001	17.924759	26.75193	289.05814	372.06012	289.05814	372.06012	1	1	1	1	0	0	0	0	2	3	6	5	15	24	2	0	4	3	9	14	6	4	21.442099	42.81982	1.4294733	1.7841592	7	8	0	0	0	6	10	0	0	4	2	2	0	0	0	2.2906082	2.247865	-2.1609256	-2.4536171	-0.63632387	-0.27941167	0.6890161	0.10598757	2.1639042	2.4786618	-2.1051879	-2.6267395	-0.54315341	-0.17823356	0.76243216	0.24075854	2.2676179	2.3914192	-1.8467311	-2.1531734	-0.46584502	0.010782566	0.83215487	0.29583871	2.4730387	2.7730138	7.517242	20.10807	1	0	0.11111111	0	6	5	15	25	1	2	9	15	1	2	1	0	0.11111111	0	8	18	0	0	6.6902347	10.455666	4.7422132	8.1827011	3.8867514	5.5773501	4.6902347	6.0165076	4.3045306	6.536581	2.5884144	4.1079278	2.1606836	0.5	3.1498299	0.66666669	0	0	0	0	1.0251669	1.1018099	0.74922007	0.80527008	5	6	10.974861	-19.307463	3.7383287	41.652439	-7.2143283	-81.687416	-1.7968237	-76.522942	2.81E-14	0.000436039	0	0	4.41E+10	1.36E+12	-2.1266143	-2.7155745	4.41E+10	1.36E+12	-9.3024273	-15.601119	3.0067604	7.8322568	10.603499	12.189993	6.0265961	7.730341	5.4175043	5.164475	-0.74657285	-0.84105462	-0.42395213	-0.43118259	0.1107562	-0.11418443	1.9421742	2.345499	-0.85410458	-1.0014238	-0.3109673	-0.29680276	0.18222699	-0.037	2.0490565	2.3107893	-0.40451828	-0.48707736	-0.22441636	-0.12930878	0.21903294	0.007412363	2.2351949	2.616025	0	0.036673535	2.2947249	5.9740539	4.812336	6.9794235	1.98517	6.9794235	1.0787467	0.63815767	1.3375965	0.63823229	-1.5128956	-1.938237	0	0	4.2130013	5.0606093	3.4272532	5.1533413	-0.99534768	0.000187805	4.669693	14	14	10.726212	1.0300694	1.0018578	3.2016389	0.000111973	7.1111112	10.515555	3.2396693	3.5387523	2	1.4545455	4.6822257	7.0346155	2.0043066	2.2854667	1.163252	0.91422778	1.0427351	1.1483842	2	6	1	0	0	0	1.5829999	-0.60399997	-1.35428	-0.68832999	2.2786722	3.9682689	-37453.254	-60812.363	-151074.63	-329817.06	-65.738998	-31.29137	-9.7634802	-9.1410704	9.7634802	9.1410704	-0.52048999	-0.38602	3.4539573	4.8692617	0	0.24081214	0.40492293	0.75918788	0.6030007	6	10	1	2	1	0	0	0	0.86843967	1.5985926	-0.86843967	-1.5985926	0.33535516	0.20835082	0.37710103	0.2050059	2.2085397	108.10454	21.326929	21.236927	0	4.2653861	0	17.890114	10.324173	0	14.708499	12.949531	0	17.440542	24.509808	0	36.764713	0	0	0	0	0	19.249496	13.566921	13.566921	7.7675405	0	0.64653033	0.70561028	0.62975144	0.15284531	0.16263857	0.15284531	0.35346967	0.29438972	0.37024856	0.84715468	0.19083108	0.1415444	84.80999	151.49696	82.608978	32.816418	21.334461	32.816418	46.367134	63.20649	48.568142	181.88704	25.032671	30.390074	0.40000001	0.33333334	0.66666669	0.5	2.2523966	3.9123623	-34802.977	-53926.449	-147909.92	-319119.19	-66.16375	-47.614262	-10.13341	-8.9703598	10.13341	8.9703598	-0.53333998	-0.53068	546.25262	1209.5897	131.54427	487.85779	414.70837	726.50513	546.25262	1204.8164	186.17635	622.51453	360.07629	582.22906	0	4.8460689	131.17712	214.70346	131.17712	214.70346	3	4	0	0	2.1149399	2.4957504	1	2	0.66666669	0.42857143	1.3848	0.42109999	0	3.1243138	7.7454643	31.897676	0	0	25.385227	0	27.047791	26.618963	0	65.794373	0	0	88.215919	16.78553	0	0	0	59.087322	3.3401301	4.9381499	23.862217	47.724434	0	21.808937	25.385227	3.1243138	3.185575	2.7567475	0	2.3279202	88.215919	16.78553	7.7454643	10.088739	0	98.691559	2.0357063	2.3193624	1.3603938	1.9344759	0	0.44416571	37.299999	58.439999	0.7642045	0.61744827	4.1699252	4.9068904	2.1498685	2.2940331	6.0047355	7.362936	131.17712	214.70346	163.00017	241.15387	119.125	176.25	140.922	204.73689	0	32.816418	0	0	81.251015	108.39793	14.708499	66.371155	27.133842	32.816418	5.1870356	1.8182803	0.24457401	0.23681289	2.9850645	2.8686626	2.1763763	2.4035611	1.1845843	1.5731322	0.50616491	0.55920309	0.21275362	0.21493635	0.053081296	0.047772031	0.008875222	0.000505434	0	0	390.75	487	216.25	294.125	162.5	223.25	141.5	177.625	126.375	138.125	99.5	114	49.125	78.375	23.375	58.625	6.5192022	0.5	6.5	0.5	0.5	0.70710677	0.5	0.5	0.70710677	0.5	0.5	0.70710677	-1.9857337	-2.6971712	-1.9747437	-2.6862466	-1.965909	-2.6308494	-5.3330188	-5.0812378	-5.2645407	-4.9571161	-5.2019258	-4.9015346	1.1461706	1.1927823	178.25	253.125	220.375	357.125	134.625	218.125	47.625	67.75	16.75	21.75	3.875	4.625	0.75	0.125	0	0	0.10692307	0.09742441	0.027385158	0.026038002	1.2909263	0.74118751	1.1777029	0.65735382	1.3776584	0.73542285	1.7136083	0.96832788	1.8850405	1.2738143	1.8234909	1.2781007	0.69628382	0.87271971	0.45777273	0.5578447	0.63568568	0.26508075	1.9806424	0.66608649	2.8348019	0.95081586	3.443589	1.2040219	3.8107338	1.4012042	4.7928071	3.135484	5.0870528	5.3640709	0	0	1.2314278	1.3115474	258.23682	330.14438	318	433	629.875	831	333.875	522.125	148.875	246	51	67.75	17.375	21.75	3.875	4.625	0.75	0.125	0	0	451.625	577.875	113.5	165	14.25	27.875	3.375	0	0.625	0	0	0	0	0	122.12299	194.194	88	258	9	25	40	76
Paracetamol	Caffeine	No	Pa TS	O=C(Nc1ccc(O)cc1)C	O=C1N(C)C(=O)c2n(C)cnc2N1C	2.6221473	3.5541387	-46027.703	-60616.941	-211907.94	-330648.41	-59.09457	9.2007999	-8.4655199	-8.96031	8.4655199	8.96031	0.25455999	-0.34132001	22.785137	26.75193	342.47772	372.06012	342.47772	372.06012	1	1	1	1	0	0	0	0	2	3	6	5	20	24	2	0	4	3	11	14	7	4	31.909237	42.81982	1.5954618	1.7841592	8	8	0	0	0	9	10	0	1	4	2	2	0	0	0	2.2054572	2.247865	-2.2998581	-2.4536171	-0.61590123	-0.27941167	0.62525588	0.10598757	2.2784643	2.4786618	-2.3489609	-2.6267395	-0.55154735	-0.17823356	0.67019856	0.24075854	2.3865898	2.3914192	-1.9821142	-2.1531734	-0.44730929	0.010782566	0.78438872	0.29583871	2.5906546	2.7730138	11.456863	20.10807	1	0	0.090909094	0	6	5	20	25	1	2	11	15	2	2	2	0	0.18181819	0	13	18	0	0	8.2675848	10.455666	6.1648631	8.1827011	4.809401	5.5773501	5.5604777	6.0165076	5.1815405	6.536581	3.2490981	4.1079278	2.3213673	0.5	3.2103434	0.66666669	0	0	0	0	1.0283333	1.1018099	0.74203622	0.80527008	7	6	-13.880193	-19.307463	5.5964031	41.652439	-42.233067	-81.687416	-31.804945	-76.522942	0.000179171	0.000436039	0	0	2.58E+11	1.36E+12	-3.8982153	-2.7155745	2.58E+11	1.36E+12	-16.360397	-15.601119	3.7313185	7.8322568	10.004702	12.189993	8.5968523	7.730341	10.428119	5.164475	-0.81409049	-0.84105462	-0.45780459	-0.43118259	0.082701199	-0.11418443	2.0724747	2.345499	-0.99736053	-1.0014238	-0.31261334	-0.29680276	0.12389528	-0.037	2.2220063	2.3107893	-0.46823248	-0.48707736	-0.23143777	-0.12930878	0.20670979	0.007412363	2.373507	2.616025	0.025435461	0.036673535	2.8072677	5.9740539	7.0392466	6.9794235	2.7336121	6.9794235	1.0882716	0.63815767	1.0881463	0.63823229	-1.4732229	-1.938237	0	0	4.4597535	5.0606093	4.2467012	5.1533413	-0.001280073	0.000187805	9.8922091	14	14	10.726212	1.0098538	1.0018578	0.000763623	0.000111973	9.090909	10.515555	4.1326532	3.5387523	3.2653062	1.4545455	6.1692924	7.0346155	2.6813617	2.2854667	2.0340402	0.91422778	1.5038276	1.1483842	3	6	2	0	0	0	0.889	-0.60399997	-1.23238	-0.68832999	3.1528637	3.9682689	-46165.371	-60812.363	-211401.44	-329817.06	-63.83979	-31.29137	-8.8845196	-9.1410704	8.8845196	9.1410704	0.086259998	-0.38602	4.2307181	4.8692617	0	0.14663438	0.40492293	0.88946933	0.6030007	6	10	1	2	1	0	0	0	1.091136	1.5985926	-1.091136	-1.5985926	0.20358108	0.20835082	0.32977641	0.2050059	38.243385	108.10454	25.520063	21.236927	0	4.2653861	8.6190128	17.890114	23.273705	0	0	12.949531	0	17.440542	49.019615	0	0	0	0	0	0	0	19.249496	13.566921	13.566921	7.9044313	0	0.73069018	0.70561028	0.42426834	0.15284531	0.12923095	0.15284531	0.26930982	0.29438972	0.57573169	0.84715468	0.14007887	0.1415444	121.40208	151.49696	70.490967	32.816418	21.471352	32.816418	44.745056	63.20649	95.656166	181.88704	23.273705	30.390074	0.42857143	0.33333334	0.75	0.5	2.3593779	3.9123623	-42345.938	-53926.449	-206280.09	-319119.19	-64.435822	-47.614262	-8.5842695	-8.9703598	8.5842695	8.9703598	0.14544	-0.53068	998.0589	1209.5897	143.75471	487.85779	872.00146	726.50513	980.36157	1204.8164	158.908	622.51453	746.61365	582.22906	92.537231	4.8460689	166.14714	214.70346	166.14714	214.70346	4	4	0	0	2.5695226	2.4957504	1	2	0.72727275	0.42857143	1.3506	0.42109999	25.385227	3.1243138	23.269535	31.897676	23.862217	0	0	0	0	26.618963	0	65.794373	0	0	70.572739	16.78553	0	0	41.326191	59.087322	4.2410498	4.9381499	23.862217	47.724434	25.385227	21.808937	0	3.1243138	5.2434282	2.7567475	20.767498	2.3279202	70.572739	16.78553	5.2587838	10.088739	33.326015	98.691559	2.6814387	2.3193624	1.2461143	1.9344759	0.4276492	0.44416571	49.330002	58.439999	0.68403846	0.61744827	4.4594316	4.9068904	2.5872664	2.2940331	6.5690522	7.362936	166.14714	214.70346	203.71646	241.15387	147	176.25	175.56148	204.73689	13.566921	32.816418	5.6825762	0	107.8005	108.39793	12.949531	66.371155	32.816418	32.816418	1.42339	1.8182803	0.20253021	0.23681289	2.9295132	2.8686626	2.310179	2.4035611	1.2408469	1.5731322	0.53220707	0.55920309	0.21274824	0.21493635	0.03194708	0.047772031	0	0.000505434	0	0	441.375	487	257	294.125	191.875	223.25	162.5	177.625	137.25	138.125	101.25	114	62	78.375	29.375	58.625	6.5383482	0.5	0.86602539	0.5	6.4031243	0.70710677	0.5	0.5	0.70710677	0.5	0.86602539	0.70710677	-2.1081312	-2.6971712	-2.0949643	-2.6862466	-2.0442076	-2.6308494	-4.6884875	-5.0812378	-4.546155	-4.9571161	-4.4195576	-4.9015346	1.1931926	1.1927823	184.875	253.125	225.125	357.125	134.25	218.125	45.25	67.75	15.5	21.75	2.75	4.625	0	0.125	0	0	0.1009772	0.09742441	0.016923077	0.026038002	0.38018149	0.74118751	0.45126364	0.65735382	0.6897828	0.73542285	0.80959594	0.96832788	0.90600407	1.2738143	0.64773017	1.2781007	0.93258959	0.87271971	1.2423031	0.5578447	0.20847005	0.26508075	0.54942191	0.66608649	0.76547641	0.95081586	0.86720431	1.2040219	0.870175	1.4012042	1.7265495	3.135484	0	5.3640709	0	0	1.2569081	1.3115474	303.52258	330.14438	381.5	433	744.75	831	430.25	522.125	186.5	246	61.25	67.75	19.375	21.75	2.75	4.625	0	0.125	0	0	559.875	577.875	205.125	165	52.25	27.875	16	0	3.875	0	0	0	0	0	151.16499	194.194	166	258	11	25	50	76
Benzoic acid	Carbamazepine	Yes	DB	O=C(O)c1ccccc1	O=C(N)N1c2c(cccc2)C=Cc2c1cccc2	2.4179432	3.6029067	-37354.219	-64991.828	-151621.02	-418019.56	-67.955673	51.984119	-10.08378	-8.5718603	10.08378	8.5718603	-0.46843001	-0.45278999	17.924759	37.403515	289.05814	435.47382	289.05814	435.47382	1	0	1	0	0	1	0	1	2	1	6	12	15	30	2	1	4	2	9	18	6	14	21.442099	43.583809	1.4294733	1.4527936	7	15	0	0	0	6	12	0	0	2	2	1	0	0	0	2.2906082	1.8639469	-2.1609256	-2.3351021	-0.63632387	-0.62030143	0.6890161	0.66835022	2.1639042	2.3282804	-2.1051879	-2.5334697	-0.54315341	-0.49475202	0.76243216	0.7985543	2.2676179	2.4928625	-1.8467311	-1.9638009	-0.46584502	-0.45955586	0.83215487	0.82997555	2.4730387	2.6986876	7.517242	15.396484	1	1	0.11111111	0.050000001	6	12	15	32	1	2	9	20	1	2	1	1	0.11111111	0.050000001	8	18	0	0	6.6902347	12.53517	4.7422132	9.706315	3.8867514	8.2735023	4.6902347	9.957819	4.3045306	8.7708569	2.5884144	5.7290039	2.1606836	4.5653839	3.1498299	6.6161566	0	0	0	0	1.0251669	1.0145957	0.74922007	0.71363193	5	7	10.974861	12.841904	3.7383287	11.892279	-7.2143283	-38.271225	-1.7968237	-26.970699	2.81E-14	0.16020091	0	0	4.41E+10	3.30E+09	-2.1266143	-1.8160406	4.41E+10	3.30E+09	-9.3024273	-11.093653	3.0067604	11.743747	10.603499	15.882102	6.0265961	16.016376	5.4175043	11.300524	-0.74657285	-0.80043483	-0.42395213	-0.44129482	0.1107562	0.079760909	1.9421742	2.4710379	-0.85410458	-1.3705581	-0.3109673	-0.30042276	0.18222699	0.18579361	2.0490565	2.6344945	-0.40451828	-0.42910278	-0.22441636	-0.20166165	0.21903294	0.21277213	2.2351949	2.8066838	0	0.17014733	2.2947249	2.6745439	4.812336	7.5157447	1.98517	2.7772198	1.0787467	3.00559	1.3375965	3.00559	-1.5128956	-3.8209569	0	0	4.2130013	8.9176388	3.4272532	7.1588149	-0.99534768	0	4.669693	14	14	14	1.0300694	1	3.2016389	0	7.1111112	13.005	3.2396693	5.5510206	2	2.5246549	4.6822257	8.2133408	2.0043066	3.4000528	1.163252	1.5114913	1.0427351	1.551433	2	3	1	2	0	0	1.5829999	2.9679999	-1.35428	-3.8538301	2.2786722	3.6411116	-37453.254	-65081.387	-151074.63	-417586.06	-65.738998	42.557941	-9.7634802	-8.7637997	9.7634802	8.7637997	-0.52048999	-0.55374998	3.4539573	7.0657024	0	0.24081214	0.42218304	0.75918788	0.78278381	6	17	1	3	1	0	0	0	0.86843967	1.3874395	-0.86843967	-1.3874395	0.33535516	0.23431435	0.37710103	0.25320071	2.2085397	0	21.326929	56.052963	0	0	0	17.238026	10.324173	0	14.708499	0	0	17.440542	24.509808	28.926888	36.764713	98.03923	0	0	0	0	13.566921	13.566921	0	7.7675405	6.6511192	0.64653033	0.84171456	0.62975144	0.61864001	0.16263857	0.084979855	0.35346967	0.15828541	0.37024856	0.38136002	0.19083108	0.073305562	84.80999	200.25711	82.608978	147.18416	21.334461	20.21804	46.367134	37.658585	48.568142	90.731529	25.032671	17.440542	0.40000001	0.42857143	0.66666669	0.75	2.2523966	3.7156763	-34802.977	-59471.367	-147909.92	-407983.56	-66.16375	37.642639	-10.13341	-8.7239103	10.13341	8.7239103	-0.53333998	-0.56158	546.25262	1889.2758	131.54427	723.47589	414.70837	1341.421	546.25262	1713.6545	186.17635	1141.2633	360.07629	494.06476	0	253.94768	131.17712	237.9157	131.17712	237.9157	3	4	0	0	2.1149399	2.8277416	1	3	0.66666669	0.11111111	1.3848	3.3872001	0	36.0215	7.7454643	4.8299561	0	0	25.385227	0	27.047791	6.37115	0	0	0	0	88.215919	141.14548	0	35.286369	0	29.375711	3.3401301	7.3534398	23.862217	23.862217	0	0	25.385227	3.1243138	3.185575	6.37115	0	38.410683	88.215919	141.14548	7.7454643	40.116325	0	0	2.0357063	2.5822725	1.3603938	1.7727836	0	1.0651596	37.299999	46.330002	0.7642045	0.53921634	4.1699252	5.321928	2.1498685	2.6019619	6.0047355	8.0982037	131.17712	237.9157	163.00017	331.08664	119.125	232.875	140.922	252.29761	0	13.566921	0	17.742489	81.251015	175.90112	14.708499	17.440542	27.133842	31.30941	5.1870356	5.849525	0.24457401	0.33102742	2.9850645	2.7090204	2.1763763	1.9725392	1.1845843	0.8746174	0.50616491	0.33404166	0.21275362	0.16118184	0.053081296	0.070642032	0.008875222	0.032229763	0	0.008338152	390.75	719.75	216.25	414.875	162.5	316	141.5	279.25	126.375	251.75	99.5	209.25	49.125	115.875	23.375	55.375	6.5192022	0.5	6.5	6.5954528	0.5	6.5383482	0.5	0.5	0.70710677	0.5	0.5	0.70710677	-1.9857337	-2.8179173	-1.9747437	-2.7322943	-1.965909	-2.7063537	-5.3330188	-6.5693431	-5.2645407	-6.358521	-5.2019258	-6.2274756	1.1461706	1.203371	178.25	158	220.375	150.875	134.625	94.625	47.625	34.375	16.75	15.625	3.875	8.25	0.75	3.625	0	1.125	0.10692307	0.070411392	0.027385158	0.032676812	1.2909263	0.82103795	1.1777029	0.827133	1.3776584	0.87881768	1.7136083	0.98898399	1.8850405	1.097579	1.8234909	1.2021351	0.69628382	0.90959895	0.45777273	0.57287675	0.63568568	0.5113402	1.9806424	1.7120566	2.8348019	3.3330162	3.443589	4.5734715	3.8107338	4.9795012	4.7928071	5.4765005	5.0870528	5.6107955	0	5.538301	1.2314278	1.4103448	258.23682	392.01404	318	552.875	629.875	900.875	333.875	429.625	148.875	174.75	51	54.125	17.375	22.25	3.875	9.125	0.75	3.625	0	1.125	451.625	742.875	113.5	278.75	14.25	80.125	3.375	19.75	0.625	6.625	0	0.875	0	0	122.12299	236.274	88	521	9	33	40	96
Pyrrolidone	chloranilic acid	Yes	DB	O=C1NCCC1	ClC=1C(=O)C(O)=C(Cl)C(=O)C=1O	3.8248222	2.0613816	-26206.326	-65112.332	-96502.063	-265515.09	-44.429642	-120.45722	-9.9327898	-10.13081	9.9327898	10.13081	1.52703	-2.1612699	13.609551	19.461586	241.62013	327.40579	241.62013	327.40579	1	0	1	0	0	2	0	2	1	4	0	0	13	14	1	4	2	8	6	12	3	6	20.454231	25.793194	1.5734024	1.842371	4	6	0	2	0	7	2	0	1	0	1	4	0	0	0	2.2356269	2.8086598	-2.4219031	-2.1403565	-0.5039835	-0.68924814	0.41262397	0.6601274	2.6072671	2.326138	-2.524698	-2.2274647	-0.48087785	-0.51498389	0.36757794	0.78424489	2.5895712	2.274889	-2.1946924	-1.8646111	-0.3041096	-0.37134752	0.55134887	0.95401186	2.8609173	2.5962157	9.2704487	4.9424138	0	0	0	0	0	0	13	14	1	4	6	12	2	1	0	0	0	0	12	10	0	0	4.4057775	9.4641018	3.5295687	6.9787107	2.6213202	3	2.6986706	3.4641016	2.8938468	5.4641018	2.161231	3.4893553	1.3535534	1.5	1.4082483	2	0	0	0	0	0.9712525	1.4717183	0.73887861	1.1230531	3	5	11.419573	56.190777	7.8887615	4.3099008	-18.1514	35.69503	-18.343103	40.056557	0.000475249	0.0001515	0	0	8.97E+11	4.16E+09	-1.6925874	-5.3871059	8.97E+11	4.16E+09	-10.616255	-19.7584	2.4075651	4.6395631	4.6026363	6.9976335	19.465874	7.1846032	-0.19170381	4.3615294	-0.84743094	-0.74075323	-0.41714808	-0.49117893	0.053093534	0.14454305	2.0343549	1.9755483	-1.1654902	-0.82336366	-0.34246147	-0.35801071	0.016158475	0.30723432	2.0078773	1.977926	-0.52240324	-0.42803392	-0.21967815	-0.1982888	0.14959785	0.44702849	2.2625525	2.2556911	0.24504514	1.78E-05	2.0011773	4.9700956	4.6474586	4.7153692	2.5469499	0	-0.27458835	2.0985324	-0.27458835	2.2213945	-0.22737682	-2.7383823	0	0	1.0135922	4.587369	2.2958357	4.1925797	0	-1.0051534	14	1.1548781	14	14	1	1.0341901	0	11.540967	4.1666665	10.083333	1.6326531	3.3950617	0.97959185	1.5625	3.1522384	9.5367689	1.1519974	3.1935182	0.64338934	1.463442	0.60522842	2.537987	2	4	1	2	0	0	-0.405	1.22	0.00436	-2.4235401	3.3725078	2.2775252	-26311.287	-64392.141	-96559.266	-263284.38	-51.712818	-137.21342	-10.28507	-10.27312	10.28507	10.27312	1.31565	-1.9116499	2.3251252	4.0530515	0	0.34937301	0.31986469	0.70911866	0.68014985	5	6	1	1	0	0	0	0	0.65623641	1.4306328	-0.65623641	-1.4306328	0.33680174	0.16131091	0.5423854	0.24826549	47.485954	0	0	0	0	25.956532	8.6190128	0	12.949531	37.565384	0	0	0	0	8.701313	0	0	59.163895	0	0	0	0	0	13.566921	27.133842	0.13689101	15.535081	0.70857805	0.51477468	0.24497285	0.61584461	0.14983456	0.25804475	0.29142195	0.48522535	0.75502712	0.38415542	0.14158741	0.22718059	64.806282	85.120422	22.405125	101.83282	13.703812	42.668922	26.653343	80.234306	69.054497	63.521915	12.949531	37.565384	0.33333334	0.2	0.5	0.25	3.6123884	1.9014629	-23947.609	-58777.328	-93333.883	-258302.11	-48.73769	-131.67627	-9.4938097	-9.5996304	9.4938097	9.5996304	1.1921999	-1.95818	209.33469	1361.7872	71.057747	435.58447	144.22516	926.21259	203.38647	1361.7773	90.910721	919.38281	108.9137	436.88446	9.5102673	5.5198936	91.459625	165.35474	91.459625	165.35474	2	4	0	0	1.568341	2.5526903	1	1	0	1	-0.1036	1.155	18.01075	0	5.2587838	11.375222	23.862217	47.724434	18.439579	50.770454	0	0	0	17.48807	0	0	0	0	37.736813	0	0	78.297287	2.22437	4.1029601	23.862217	47.724434	0	0	18.01075	50.770454	0	17.48807	0	0	37.736813	0	23.698362	11.375222	0	78.297287	1.2497499	1.935605	1.2176223	1.5099396	0.61865163	0.008167571	29.1	74.599998	0.91829586	0.65002245	3.5849626	4.5849624	1.4294733	2.1339197	4.7962174	6.9102907	91.459625	165.35474	115.18266	186.0856	87.625	142	108.77003	169.31911	13.566921	0	5.6825762	0	51.916496	85.120422	12.949531	16.917038	19.249496	54.267685	4.6173053	0.91857451	0.20615879	0.11755507	3.0937526	3.0018046	1.9276944	2.647882	1.0172039	1.9741622	0.58424115	0.80310708	0.3019253	0.38688022	0.12104802	0.16863622	0.023477187	0.090819679	0	0.048623916	275.875	447	152.875	256.75	127	186.625	119.375	147.5	109.375	110.75	85.375	93.25	29	66.375	11.5	48	6.5383482	0.5	6.5192022	0.5	0.5	0.70710677	0.5	0.5	0.5	0.5	0.70710677	1	-1.8467046	-2.4552372	-1.8396996	-2.442806	-1.8360082	-2.4205811	-5.8002653	-8.6547813	-5.6671758	-8.6104422	-5.5642829	-8.3912792	1.115465	1.1780249	160.375	232.875	161.875	333.625	94.875	250.875	43	94.375	20.125	40.625	8.25	17.125	1.5	9	0	4.125	0.17814961	0.22438045	0.069109946	0.1161017	1.3469571	0.28149852	1.2558124	0.26634353	1.5146338	0.22949563	1.686355	0.34479535	1.8090171	0.4498952	1.5906721	0.51784098	0.30876905	0.42571312	0.66413158	0.29396015	0.99113613	0.068573214	2.4341803	0.2103731	3.0692322	0.29774386	3.1519494	0.5299992	3.1186779	0.91211623	3.4092491	1.6657012	3.9006975	1.9695529	0	1.9252262	1.1625339	1.2710023	212.14436	298.68158	246.625	379.625	525.25	830.5	268.375	545.25	129.875	291.375	53.625	100.5	22.625	41.875	8.25	17.125	1.5	9	0	4.125	364.875	597.625	106.5	211.625	35	40.5	10.625	6.125	2.5	1.25	0	0	0	0	85.105995	208.98399	26	174	2	21	26	60
Artemisinin	Cholesterol	No	LN	O=C1C(C)C2C34OOC(C)(OC3O1)CCC4C(C)CC2	OC1CC=2C(C)(C3C(C4C(C)(C(C(CCCC(C)C)C)CC4)CC3)CC=2)CC1	3.8050928	1.4481747	-88182.25	-101805.97	-667016.75	-1000300.1	-154.65057	-132.89272	-10.56012	-9.2832603	10.56012	9.2832603	0.87564999	1.17817	45.079445	78.994476	456.67719	688.35162	456.67719	688.35162	0	0	0	0	1	2	1	3	4	1	0	0	42	74	0	1	4	2	20	28	12	27	58.156837	77.033737	1.3846866	1.0409964	15	27	0	0	0	22	46	0	0	0	5	1	0	0	0	1.8182865	1.4606847	-2.8763011	-2.9496543	-0.46847317	-0.44070402	0.48142555	0.4693535	2.9546874	2.9595468	-2.9138391	-2.863224	-0.40296918	-0.35548863	0.52481794	0.48419213	2.9398463	3.054733	-2.6583734	-2.6904643	-0.33618459	-0.3133736	0.60764611	0.60154516	3.1623287	3.2200611	30.756554	50.287521	0	5	0	0.16129032	0	0	45	77	1	1	23	31	3	8	0	5	0	0.16129032	44	76	0	0	14.120955	20.104084	12.25642	19.344191	10.215178	18.896976	10.292529	19.104084	9.4617796	13.253692	7.713058	12.629845	6.0543661	12.371646	6.0990243	12.676341	7	8	7	8	1.0725014	0.88506782	0.76930565	0.62312889	7	15	67.720932	79.033798	15.392588	23.635761	-3.2059937	-18.455942	10.423069	17.559032	0.004222634	0.006447368	0	0	2.59E+12	3.50E+09	-9.7782021	-3.3099511	2.59E+12	3.50E+09	-3.9392874	-1.4974091	8.5961571	2.3134506	13.212008	25.710295	33.304897	35.519108	13.629063	36.014977	-0.79150105	-0.80962843	-0.38651478	-0.33656684	-0.01928976	-0.014328266	3.1303203	3.4561219	-0.89714968	-0.8757453	-0.31035468	-0.25724113	-0.002505066	0.003587431	3.1423492	3.5616858	-0.53425395	-0.54280895	-0.21040775	-0.19717017	0.10722204	0.10544121	3.3267074	3.6821561	0.21797732	0.063000172	6.1551886	1.3365741	6.7819748	4.3576684	6.7819748	3.252836	0.72404015	9.8281946	0.72404015	9.8281946	-2.328289	-10.032492	0	0	0.95388722	0.69314706	7.165029	11.862259	0	0	14	14	14	14	1	1	0	0	13.648394	21.240376	4.2631578	7.921875	1.6952908	3.6548443	13.022482	20.639818	4.0571489	7.6894631	1.6103241	3.5448589	2.6417074	5.6681828	5	1	0	1	0	1	3.582	7.2729998	-3.4716799	-10.33695	3.2725534	1.351209	-88505.227	-102122.02	-655666.63	-978041.63	-124.02571	-63.551971	-10.87649	-9.6524296	10.87649	9.6524296	0.70187002	0.75475001	7.0486565	11.804273	0	0.54197603	0.16054681	0.76507992	0.89825583	19	20	4	4	1	5	0	1	1.578668	1.5377194	-1.578668	-1.5377194	0.169572	0.1364287	0.19891214	0.25458083	98.274422	183.41161	4.2653861	13.4357	0	0	0	0	12.263453	10.324173	14.708499	0	0	0	44.851616	69.610504	37.495354	134.30577	0	7.2334704	0	7.2334704	0	16.070677	0	2.503756	7.7675405	0.78448415	0.95680678	0.47116494	0.50538653	0.10538135	0.018544687	0.21551585	0.043193229	0.52883506	0.49461347	0.1101345	0.024648543	192.12025	400.76358	115.38834	211.68382	25.807903	7.7675405	52.779854	18.091713	129.51176	207.17148	26.971952	10.324173	0.42857143	0.46666667	0.75	0.875	3.6450274	1.3194942	-82636.43	-96987.781	-653627.19	-989005.44	-158.23212	-121.43118	-10.78035	-9.4613895	10.78035	9.4613895	-0.15042999	1.01167	2210.6523	8741.8613	1038.6576	1363.3925	1466.22	7628.1504	1916.4272	8492.1797	1121.4878	5700.1094	776.37323	2570.3684	312.79126	471.38358	244.9001	418.85529	244.9001	418.85529	4	8	1	0	2.7981894	4.7548308	4	4	0.1	0	2.3949001	7.3887	0	25.385227	7.7454643	0	81.819725	6.4686494	0	0	17.643185	26.464777	0	3.185575	0	0	0	17.643185	75.473625	207.55246	99.978043	166.63008	6.8046999	11.90528	73.293228	0	0	25.385227	17.643185	26.464777	8.5265026	9.6542244	0	0	75.473625	225.19565	7.7454643	0	99.978043	166.63008	2.4099162	4.5009284	1.8617485	1.8914711	1.1251426	1.1297256	53.990002	20.23	0.51481563	0.39893496	5.523562	5.9541965	2.5399911	3.5490704	8.4195395	9.3020458	244.9001	418.85529	367.00107	620.52008	263.25	436.875	281.14902	456.36035	30.537619	0	0	0	160.29349	360.66248	33.029301	0	30.537619	13.566921	5.3953252	9.3776035	0.23970899	0.59167022	2.6517773	2.5239756	1.7756623	1.7836804	0.80558389	0.46047884	0.39811906	0.15031314	0.18423676	0.060018536	0.050205711	0.014777295	0.004379716	0	0	0	578.125	1045.5	340.375	625.375	271.25	486.625	245	438.375	218.5	399.875	157.125	327	79.625	198.25	31.75	89.625	7.228416	0.5	7.1763501	0.5	0.5	1	0.70710677	0.5	0.70710677	0.5	0.70710677	0.70710677	-2.2570698	-2.4887028	-2.2559736	-2.4834177	-2.2545061	-2.4356899	-5.4111814	-4.9261851	-5.3114209	-4.7309756	-5.095974	-4.6611524	1.2020918	1.3136929	230.75	237.25	274.625	250.625	173.75	106.5	66.125	32	24.25	10.375	5.75	2.25	0.5	0	0	0	0.089400925	0.022861546	0.023469388	0.005132592	1.1877036	1.126785	1.0598711	1.1140045	1.0759208	1.5021975	1.2929488	1.7795177	1.5141792	1.9125699	1.8226515	1.4226565	1.5276124	0.71016687	1.2021793	0.57710338	0.81477576	0.53396189	2.2796693	2.5756829	3.7727251	6.6001482	4.1858115	8.2241325	4.3511286	8.0166321	4.5800614	7.9017649	5.3393946	0	0	0	1.4401109	1.5546064	407.4339	619.69061	586.75	963.375	831.625	1199.125	411	517.125	177.75	128	66.125	36	24.25	11.125	5.75	2.25	0.5	0	0	0	600.875	961.875	136.375	266.5	4	21.5	0	4	0	0.75	0	0	0	0	282.336	386.664	627	2022	48	54	122	158
Caffeine	Citric acid	Yes	DB	O=C1N(C)C(=O)c2n(C)cnc2N1C	O=C(O)C(O)(CC(=O)O)CC(=O)O	3.5541387	3.1854851	-60616.941	-72029.898	-330648.41	-341366.84	9.2007999	-325.78119	-8.96031	-11.48381	8.96031	11.48381	-0.34132001	0.29486999	26.75193	21.508345	372.06012	341.00027	372.06012	341.00027	1	0	1	0	0	2	0	4	3	7	5	0	24	21	0	7	3	14	14	13	4	3	42.81982	33.077408	1.7841592	1.5751146	8	6	0	0	0	10	8	0	4	0	2	7	0	0	0	2.247865	4.3661151	-2.4536171	-2.4897442	-0.27941167	-0.54747319	0.10598757	0.52248627	2.4786618	2.6606603	-2.6267395	-2.6563029	-0.17823356	-0.53947544	0.24075854	0.43599299	2.3914192	2.5163462	-2.1531734	-2.3082192	0.010782566	-0.34254473	0.29583871	0.64423949	2.7730138	2.835217	20.10807	11.619656	0	5	0	0.41666666	5	0	25	20	2	3	15	12	2	4	0	5	0	0.41666666	18	17	0	0	10.455666	10.646264	8.1827011	6.4278131	5.5773501	3.4142137	6.0165076	3.6462643	6.536581	5.7763801	4.1079278	3.1710131	0.5	1.6642135	0.66666669	1.8122785	0	0	0	0	1.1018099	1.3091856	0.80527008	0.96984565	6	6	-19.307463	-30.625467	41.652439	8.1344252	-81.687416	-75.818932	-76.522942	-66.916809	0.000436039	0.000328322	0	0	1.36E+12	1.55E+09	-2.7155745	-4.9639215	1.36E+12	1.55E+09	-15.601119	-30.850595	7.8322568	2.5865541	12.189993	31.538481	7.730341	25.570034	5.164475	8.9021196	-0.84105462	-0.75486881	-0.43118259	-0.49329126	-0.11418443	0.13536495	2.345499	2.2575231	-1.0014238	-0.9347508	-0.29680276	-0.48959371	-0.037	0.037487574	2.3107893	2.1294873	-0.48707736	-0.50746322	-0.12930878	-0.24784119	0.007412363	0.23502363	2.616025	2.4416623	0.036673535	0.44623315	5.9740539	7.6198616	6.9794235	14.16655	6.9794235	3.4179616	0.63815767	-2.0561054	0.63823229	-1.6191722	-1.938237	0.35033724	0	0	5.0606093	2.8639534	5.1533413	4.0318766	0.000187805	-2.9909403	14	3.5441496	10.726212	14	1.0018578	1.0568441	0.000111973	11.208171	10.515555	13	3.5387523	5.0242214	1.4545455	4.6875	7.0346155	10.353063	2.2854667	3.9180312	0.91422778	3.5905898	1.1483842	3.1202786	6	7	0	4	0	0	-0.60399997	-1.526	-0.68832999	0.86063999	3.9682689	2.6109934	-60812.363	-72348.984	-329817.06	-338402.47	-31.29137	-308.64694	-9.1410704	-11.49747	9.1410704	11.49747	-0.38602	0.29984	4.8692617	3.7493827	0	0.40492293	0.52570724	0.6030007	0.91761267	10	0	2	0	0	5	0	0	1.5985926	2.161062	-1.5985926	-2.161062	0.20835082	0.13537854	0.2050059	0.17470631	108.10454	17.061544	21.236927	17.402626	4.2653861	0	17.890114	0	0	41.296692	12.949531	44.125496	17.440542	0	0	0	0	0	0	0	0	19.249496	0	13.566921	40.700764	0	31.070162	0.70561028	0.17982186	0.15284531	0.37447533	0.15284531	0.37447533	0.29438972	0.82017815	0.84715468	0.6255247	0.1415444	0.44570279	151.49696	34.464172	32.816418	71.77092	32.816418	71.77092	63.20649	157.19312	181.88704	119.88636	30.390074	85.422188	0.33333334	0.5	0.5	1	3.9123623	2.9240625	-53926.449	-66686.133	-319119.19	-334570.97	-47.614262	-318.26672	-8.9703598	-11.37817	8.9703598	11.37817	-0.53068	0.34279001	1209.5897	1078.9967	487.85779	464.3161	726.50513	810.45557	1204.8164	883.2218	622.51453	589.61169	582.22906	213.98119	4.8460689	275.40384	214.70346	191.65729	214.70346	191.65729	4	3	0	0	2.4957504	2.3698475	2	0	0.42857143	0	0.42109999	-1.2485	3.1243138	25.385227	31.897676	23.236393	0	71.586647	0	76.155678	26.618963	0	65.794373	0	0	0	16.78553	0	0	37.736813	59.087322	0	4.9381499	3.70912	47.724434	71.586647	21.808937	25.385227	3.1243138	76.155678	2.7567475	0	2.3279202	0	16.78553	37.736813	10.088739	23.236393	98.691559	0	2.3193624	1.759324	1.9344759	1.3209246	0.44416571	1.1752405	58.439999	132.13	0.61744827	0.5894835	4.9068904	4.5849624	2.2940331	2.4775453	7.362936	7.1236811	214.70346	191.65729	241.15387	198.09647	176.25	146.75	204.73689	181.92221	32.816418	0	0	0	108.39793	31.616989	66.371155	44.125496	32.816418	94.968445	1.8182803	1.3588465	0.23681289	0.022001138	2.8686626	3.1497056	2.4035611	2.8985362	1.5731322	2.3137057	0.55920309	1.5594447	0.21493635	0.9479686	0.047772031	0.46731117	0.000505434	0.16578589	0	0.061953284	487	212.25	294.125	111.375	223.25	76.75	177.625	59.875	138.125	46.125	114	32.25	78.375	19.125	58.625	6.625	0.5	7.2629194	0.5	0.5	0.70710677	6.9641943	0.5	7.8421936	0.5	5.2201533	0.70710677	6.6895442	-2.6971712	-1.8619403	-2.6862466	-1.8468428	-2.6308494	-1.8239537	-5.0812378	-7.9422193	-4.9571161	-7.8951163	-4.9015346	-7.864994	1.1927823	1.1932573	253.125	334.5	357.125	456	218.125	381.125	67.75	200.625	21.75	99.375	4.625	42.125	0.125	15.25	0	5	0.09742441	1.3436482	0.026038002	0.70772445	0.74118751	0.84702033	0.65735382	0.91352153	0.73542285	0.92117012	0.96832788	0.93856478	1.2738143	1.0801346	1.2781007	1.2810246	0.87271971	1.6679165	0.5578447	1.9902402	0.26508075	0.19871324	0.66608649	0.23325799	0.95081586	0.30304146	1.2040219	0.42889079	1.4012042	0.52399361	3.135484	0.50614989	5.3640709	0.59179306	0	1.372192	1.3115474	1.2499386	330.14438	300.21475	433	375.25	831	924.375	522.125	700.625	246	444.75	67.75	216.25	21.75	103.125	4.625	42.375	0.125	15.25	0	5	577.875	589.875	165	244.625	27.875	63.625	0	15.625	0	3.75	0	0.25	0	0	194.194	192.123	258	246	25	16	76	58
Paracetamol	Citric acid	Yes	Pa TS	O=C(Nc1ccc(O)cc1)C	O=C(O)C(O)(CC(=O)O)CC(=O)O	2.6221473	3.1854851	-46027.703	-72029.898	-211907.94	-341366.84	-59.09457	-325.78119	-8.4655199	-11.48381	8.4655199	11.48381	0.25455999	0.29486999	22.785137	21.508345	342.47772	341.00027	342.47772	341.00027	1	0	1	0	0	2	0	4	2	7	6	0	20	21	2	7	4	14	11	13	7	3	31.909237	33.077408	1.5954618	1.5751146	8	6	0	0	0	9	8	0	1	0	2	7	0	0	0	2.2054572	4.3661151	-2.2998581	-2.4897442	-0.61590123	-0.54747319	0.62525588	0.52248627	2.2784643	2.6606603	-2.3489609	-2.6563029	-0.55154735	-0.53947544	0.67019856	0.43599299	2.3865898	2.5163462	-1.9821142	-2.3082192	-0.44730929	-0.34254473	0.78438872	0.64423949	2.5906546	2.835217	11.456863	11.619656	1	5	0.090909094	0.41666666	6	0	20	20	1	3	11	12	2	4	2	5	0.18181819	0.41666666	13	17	0	0	8.2675848	10.646264	6.1648631	6.4278131	4.809401	3.4142137	5.5604777	3.6462643	5.1815405	5.7763801	3.2490981	3.1710131	2.3213673	1.6642135	3.2103434	1.8122785	0	0	0	0	1.0283333	1.3091856	0.74203622	0.96984565	7	6	-13.880193	-30.625467	5.5964031	8.1344252	-42.233067	-75.818932	-31.804945	-66.916809	0.000179171	0.000328322	0	0	2.58E+11	1.55E+09	-3.8982153	-4.9639215	2.58E+11	1.55E+09	-16.360397	-30.850595	3.7313185	2.5865541	10.004702	31.538481	8.5968523	25.570034	10.428119	8.9021196	-0.81409049	-0.75486881	-0.45780459	-0.49329126	0.082701199	0.13536495	2.0724747	2.2575231	-0.99736053	-0.9347508	-0.31261334	-0.48959371	0.12389528	0.037487574	2.2220063	2.1294873	-0.46823248	-0.50746322	-0.23143777	-0.24784119	0.20670979	0.23502363	2.373507	2.4416623	0.025435461	0.44623315	2.8072677	7.6198616	7.0392466	14.16655	2.7336121	3.4179616	1.0882716	-2.0561054	1.0881463	-1.6191722	-1.4732229	0.35033724	0	0	4.4597535	2.8639534	4.2467012	4.0318766	-0.001280073	-2.9909403	9.8922091	3.5441496	14	14	1.0098538	1.0568441	0.000763623	11.208171	9.090909	13	4.1326532	5.0242214	3.2653062	4.6875	6.1692924	10.353063	2.6813617	3.9180312	2.0340402	3.5905898	1.5038276	3.1202786	3	7	2	4	0	0	0.889	-1.526	-1.23238	0.86063999	3.1528637	2.6109934	-46165.371	-72348.984	-211401.44	-338402.47	-63.83979	-308.64694	-8.8845196	-11.49747	8.8845196	11.49747	0.086259998	0.29984	4.2307181	3.7493827	0	0.14663438	0.52570724	0.88946933	0.91761267	6	0	1	0	1	5	0	0	1.091136	2.161062	-1.091136	-2.161062	0.20358108	0.13537854	0.32977641	0.17470631	38.243385	17.061544	25.520063	17.402626	0	0	8.6190128	0	23.273705	41.296692	0	44.125496	0	0	49.019615	0	0	0	0	0	0	0	0	13.566921	40.700764	7.9044313	31.070162	0.73069018	0.17982186	0.42426834	0.37447533	0.12923095	0.37447533	0.26930982	0.82017815	0.57573169	0.6255247	0.14007887	0.44570279	121.40208	34.464172	70.490967	71.77092	21.471352	71.77092	44.745056	157.19312	95.656166	119.88636	23.273705	85.422188	0.42857143	0.5	0.75	1	2.3593779	2.9240625	-42345.938	-66686.133	-206280.09	-334570.97	-64.435822	-318.26672	-8.5842695	-11.37817	8.5842695	11.37817	0.14544	0.34279001	998.0589	1078.9967	143.75471	464.3161	872.00146	810.45557	980.36157	883.2218	158.908	589.61169	746.61365	213.98119	92.537231	275.40384	166.14714	191.65729	166.14714	191.65729	4	3	0	0	2.5695226	2.3698475	1	0	0.72727275	0	1.3506	-1.2485	25.385227	25.385227	23.269535	23.236393	23.862217	71.586647	0	76.155678	0	0	0	0	0	0	70.572739	0	0	37.736813	41.326191	0	4.2410498	3.70912	23.862217	71.586647	25.385227	25.385227	0	76.155678	5.2434282	0	20.767498	0	70.572739	37.736813	5.2587838	23.236393	33.326015	0	2.6814387	1.759324	1.2461143	1.3209246	0.4276492	1.1752405	49.330002	132.13	0.68403846	0.5894835	4.4594316	4.5849624	2.5872664	2.4775453	6.5690522	7.1236811	166.14714	191.65729	203.71646	198.09647	147	146.75	175.56148	181.92221	13.566921	0	5.6825762	0	107.8005	31.616989	12.949531	44.125496	32.816418	94.968445	1.42339	1.3588465	0.20253021	0.022001138	2.9295132	3.1497056	2.310179	2.8985362	1.2408469	2.3137057	0.53220707	1.5594447	0.21274824	0.9479686	0.03194708	0.46731117	0	0.16578589	0	0.061953284	441.375	212.25	257	111.375	191.875	76.75	162.5	59.875	137.25	46.125	101.25	32.25	62	19.125	29.375	6.625	6.5383482	7.2629194	0.86602539	0.5	6.4031243	6.9641943	0.5	7.8421936	0.70710677	5.2201533	0.86602539	6.6895442	-2.1081312	-1.8619403	-2.0949643	-1.8468428	-2.0442076	-1.8239537	-4.6884875	-7.9422193	-4.546155	-7.8951163	-4.4195576	-7.864994	1.1931926	1.1932573	184.875	334.5	225.125	456	134.25	381.125	45.25	200.625	15.5	99.375	2.75	42.125	0	15.25	0	5	0.1009772	1.3436482	0.016923077	0.70772445	0.38018149	0.84702033	0.45126364	0.91352153	0.6897828	0.92117012	0.80959594	0.93856478	0.90600407	1.0801346	0.64773017	1.2810246	0.93258959	1.6679165	1.2423031	1.9902402	0.20847005	0.19871324	0.54942191	0.23325799	0.76547641	0.30304146	0.86720431	0.42889079	0.870175	0.52399361	1.7265495	0.50614989	0	0.59179306	0	1.372192	1.2569081	1.2499386	303.52258	300.21475	381.5	375.25	744.75	924.375	430.25	700.625	186.5	444.75	61.25	216.25	19.375	103.125	2.75	42.375	0	15.25	0	5	559.875	589.875	205.125	244.625	52.25	63.625	16	15.625	3.875	3.75	0	0.25	0	0	151.16499	192.123	166	246	11	16	50	58
Hydroquinone	Formic acid	Yes	DB	Oc1ccc(O)cc1	O=CO	2.2655861	1.4794729	-34394.949	-18382.174	-132538.2	-39135.266	-65.657272	-97.379356	-8.7336998	-11.81999	8.7336998	11.81999	0.23301999	0.95718002	16.164759	4.6975861	274.88693	161.44217	274.88693	161.44217	1	1	1	1	0	0	0	0	2	2	6	0	14	5	2	2	4	4	8	3	6	0	20.283419	7.6096406	1.4488156	1.5219281	6	1	0	0	0	6	2	0	0	0	2	2	0	0	0	2.2646422	1.9756047	-2.1692731	-1.7407578	-0.75684702	-0.50707018	0.79791343	0.48155582	2.1309874	1.7790294	-1.9700137	-1.9104395	-0.70276606	-0.48754093	0.79322523	0.50056034	2.3751178	1.5917103	-1.8550557	-1.4895102	-0.59695941	-0.35625026	0.9400999	0.59239405	2.4445145	2.0045745	6.5592418	3.1444139	0	0	0	0	6	0	14	4	0	1	8	2	1	1	0	0	0	0	8	3	0	0	5.9831276	2.7071068	4.2038283	1.4328122	3.309401	0.57735026	3.9831276	0.70710677	3.7876937	1.4142135	2.2685809	0.49390116	1.8213673	0	2.6329932	0	0	0	0	0	1.0499356	1.2032679	0.75463432	0.95832914	5	2	0.53364009	-9.3868704	5.5413613	1.479297	-14.992929	-16.450474	-11.889457	-16.450537	8.16E-15	6.90E-15	0	0	3.66E+11	8.31E+11	-2.503916	-4.2139082	3.66E+11	8.31E+11	-13.231646	-8.3341074	3.250742	0.22164775	4.6241078	5.6076021	3.6309934	5.3627205	3.1034725	-6.22E-05	-0.76621825	-0.7059682	-0.46372244	-0.39697674	0.18543673	0.12056857	1.8931462	1.1205804	-0.76267397	-0.87149912	-0.311885	-0.39998433	0.15752824	0.12851468	2.110517	0.97950357	-0.43245378	-0.40490448	-0.25147852	-0.21165276	0.28108415	0.17696695	2.1841278	1.3262132	0	0	1.7703366	2.1625366	4.9581981	4.2716503	1.4276696	1.2883058	0.85245848	-0.56129545	0.85214829	-0.46232811	-0.91941267	0.39671183	0	0	3.4274228	0.95464069	3.0372181	0.94275951	-0.003532042	-0.9985075	9.4504375	4.1745563	14	14	1.0237448	1.0112664	0.002109406	3.8794339	6.125	3	2.52	2	1.8	0	4.3645353	1.95075	1.6948504	0.833	1.1498824	0	0.9246543	0.54165822	2	2	2	1	0	0	1.29	-0.102	-0.66097999	0.51734	2.2433197	1.4877446	-34511.742	-18475.205	-132479.31	-39254.813	-73.92952	-92.575691	-8.5236101	-11.73962	8.5236101	11.73962	0.12799001	0.96056002	3.030412	0.95069873	0	0.21303344	0.13655849	0.78696656	0.86344153	6	0	1	0	0	0	0	0	0.8377021	0.60263735	-0.8377021	-0.60263735	0.25941595	0.40910184	0.42954472	0.55374908	0	0	33.978584	0	0	4.2653861	0	0	20.648346	35.079037	0	0	0	0	49.019615	0	0	0	0	0	0	0	0	0	13.566921	15.535081	7.7675405	0.69640094	0.070294403	0.54164976	0.35159615	0.13034795	0.35159615	0.30359903	0.92970562	0.45835027	0.64840388	0.17325108	0.57810944	82.998199	4.2653861	64.554695	21.334461	15.535081	21.334461	36.183426	56.413498	54.626926	39.344421	20.648346	35.079037	0.40000001	0.5	0.66666669	1	2.2192328	1.5054548	-32066.877	-17001.412	-129397.34	-37892.703	-65.979332	-94.412102	-8.7619305	-11.56482	8.7619305	11.56482	0.17335001	0.96621001	427.53601	48.301003	91.079468	6.595912	336.45654	41.70509	427.53601	48.301003	149.84116	31.598398	277.69485	16.702602	0	0	119.18163	60.678883	119.18163	60.678883	3	1	0	0	1.9704664	1.0244274	1	0	1	0	1.0978	-0.2992	50.770454	0	0	0	0	46.065289	0	25.385227	0	0	0	0	0	0	70.572739	0	0	0	10.486856	0	2.97716	0.86927998	0	23.862217	50.770454	0	0	25.385227	10.486856	0	0	0	70.572739	0	0	0	0	22.203074	1.8412997	1.0245203	1.3539026	0.65841156	0	0	40.459999	37.299999	0.8112781	0.99107605	4	2	1.9905418	0.91829586	5.649457	2.5	119.18163	60.678883	145.91438	48.026295	104.875	38.25	127.77341	59.450497	0	0	0	0	80.151016	0	0	28.308455	27.133842	27.133842	2.1986532	1.6423942	0.28940561	0.087557018	3.0693126	3.6262975	2.5533705	2.845835	1.0295597	1.8809417	0.43906951	1.0451195	0.17743479	0.49748126	0.020964067	0.12047417	0	0.009106247	0	0	367.375	114.75	208.5	61.75	151.375	54.375	132.5	45.5	113.875	34.75	98.25	24.875	57.875	1.5	22.375	0	6.5	0.70710677	0.5	0.5	6.5192022	0.5	0.5	0.70710677	0.5	0.86602539	1	0.5	-1.9749132	-1.4510283	-1.949054	-1.4492253	-1.9296148	-1.4397506	-4.4403486	-5.3178864	-4.4254093	-5.1896524	-4.3248544	-5.1100364	1.1331062	1.1065857	169.5	233.125	200	252.25	93.375	140.625	32.25	57.75	11.5	21.125	1.25	4.75	0	0.5	0	0	0.0867052	0.40689656	0.010377359	0.10714286	0.33929408	0.73585212	0.32038036	0.70514262	0.30413321	0.71787548	0.35941282	0.71685839	0.47265422	0.6647594	0.52830249	0.50810182	0.44361633	1.1537064	0.69890308	0	0.2438675	0.2484751	0.5475356	0.40338799	0.9750604	0.5630163	1.3431569	0.66074669	1.8991296	0.94108599	2.5391667	1.7485363	0	3.0095587	0	0	1.2089783	0.97145545	240.49232	144.62834	290.75	140.5	605.5	443.75	328.875	286.375	121.5	154.875	39.375	61.375	13.125	22.125	1.375	4.875	0	0.5	0	0	436	210.625	128.875	34.125	28.125	14.25	7.125	3.625	1.625	1	0.125	0.125	0	0	110.112	46.024998	62	4	7	0	36	6
Paracetamol	Fumaric acid	No	Pa TS	O=C(Nc1ccc(O)cc1)C	O=C(O)/C=C/C(=O)O	2.6221473	0.055036351	-46027.703	-42649.785	-211907.94	-143274.58	-59.09457	-166.25302	-8.4655199	-11.66523	8.4655199	11.66523	0.25455999	-1.1843801	22.785137	12.915172	342.47772	274.78268	342.47772	274.78268	1	0	1	0	0	2	0	2	2	4	6	0	20	12	2	4	4	8	11	8	7	2	31.909237	19.01955	1.5954618	1.5849625	8	4	0	0	0	9	4	0	1	0	2	4	0	0	0	2.2054572	3.01139	-2.2998581	-2.0091348	-0.61590123	-0.60566598	0.62525588	0.57764304	2.2784643	2.1177361	-2.3489609	-2.1234715	-0.55154735	-0.56604773	0.67019856	0.561396	2.3865898	2.0407834	-1.9821142	-1.7405318	-0.44730929	-0.40947881	0.78438872	0.71113151	2.5906546	2.382458	11.456863	6.2888279	1	2	0.090909094	0.2857143	6	0	20	11	1	3	11	7	2	1	2	2	0.18181819	0.2857143	13	8	0	0	8.2675848	6.5689139	6.1648631	3.8656244	4.809401	2.1547005	5.5604777	2.5689142	5.1815405	3.6258976	3.2490981	1.7661455	2.3213673	0.91068363	3.2103434	1.3164966	0	0	0	0	1.0283333	1.2633687	0.74203622	0.9277361	7	5	-13.880193	-30.074915	5.5964031	5.8889399	-42.233067	-54.848225	-31.804945	-52.092785	0.000179171	4.07E-14	0	0	2.58E+11	1.11E+10	-3.8982153	-2.6443949	2.58E+11	1.11E+10	-16.360397	-15.33504	3.7313185	1.4133197	10.004702	18.95606	8.5968523	14.715611	10.428119	2.7554424	-0.81409049	-0.69823492	-0.45780459	-0.49323711	0.082701199	0.14313577	2.0724747	1.6859769	-0.99736053	-0.87643945	-0.31261334	-0.45795456	0.12389528	0.10976067	2.2220063	1.6225802	-0.46823248	-0.40565348	-0.23143777	-0.25004312	0.20670979	0.24794392	2.373507	1.9330758	0.025435461	0	2.8072677	4.4198661	7.0392466	7.8035707	2.7336121	2.0023739	1.0882716	-0.62778115	1.0881463	-0.20034125	-1.4732229	-0.27674231	0	0	4.4597535	3.0383604	4.2467012	2.6062317	-0.001280073	-1.9896269	9.8922091	3.8796387	14	14	1.0098538	1.0594369	0.000763623	7.0078869	9.090909	8	4.1326532	3.9375	3.2653062	7.1999998	6.1692924	5.4933701	2.6813617	2.5346303	2.0340402	4.3750858	1.5038276	1.7404579	3	4	2	2	0	0	0.889	-0.056000002	-1.23238	-0.088040002	3.1528637	0.32994092	-46165.371	-42828.902	-211401.44	-142883.44	-63.83979	-164.20073	-8.8845196	-11.27348	8.8845196	11.27348	0.086259998	-0.98351997	4.2307181	2.4818311	0	0.14663438	0.13791189	0.88946933	0.86208808	6	1	1	0	1	2	0	0	1.091136	1.1760144	-1.091136	-1.1760144	0.20358108	0.24165575	0.32977641	0.27884647	38.243385	24.509808	25.520063	8.5307722	0	0	8.6190128	0	23.273705	20.648346	0	29.416998	0	0	49.019615	0	0	0	0	0	0	0	0	13.566921	27.133842	7.9044313	15.535081	0.73069018	0.26269624	0.42426834	0.33924845	0.12923095	0.33924845	0.26930982	0.73730373	0.57573169	0.66075152	0.14007887	0.39805529	121.40208	33.040581	70.490967	42.668922	21.471352	42.668922	44.745056	92.734268	95.656166	83.105927	23.273705	50.065342	0.42857143	0.40000001	0.75	0.66666669	2.3593779	0.004582576	-42345.938	-39450.703	-206280.09	-139651.06	-64.435822	-164.87354	-8.5842695	-11.52284	8.5842695	11.52284	0.14544	-1.14289	998.0589	609.83728	143.75471	84.103813	872.00146	525.73346	980.36157	609.83728	158.908	474.52957	746.61365	135.30771	92.537231	0	166.14714	125.77485	166.14714	125.77485	4	3	0	0	2.5695226	2.2921512	1	0	0.72727275	0	1.3506	-0.28819999	25.385227	0	23.269535	15.490929	23.862217	47.724434	0	50.770454	0	0	0	0	0	0	70.572739	35.286369	0	0	41.326191	0	4.2410498	2.44116	23.862217	47.724434	25.385227	0	0	50.770454	5.2434282	0	20.767498	0	70.572739	35.286369	5.2587838	15.490929	33.326015	0	2.6814387	2.2773123	1.2461143	0.89625216	0.4276492	0	49.330002	74.599998	0.68403846	0.75787848	4.4594316	3.8073549	2.5872664	2.2623148	6.5690522	5.6119804	166.14714	125.77485	203.71646	125.11316	147	91.875	175.56148	124.47218	13.566921	0	5.6825762	0	107.8005	31.616989	12.949531	29.416998	32.816418	54.267685	1.42339	0.15241912	0.20253021	0.042823657	2.9295132	3.2886221	2.310179	2.919759	1.2408469	2.0118423	0.53220707	1.2028234	0.21274824	0.65328866	0.03194708	0.27129084	0	0.010629786	0	0	441.375	229.75	257	126.375	191.875	90.125	162.5	71.875	137.25	60.25	101.25	49	62	32.125	29.375	16.875	6.5383482	2.5	0.86602539	2.1213202	6.4031243	0.5	0.5	10.59481	0.70710677	10.440307	0.86602539	0.5	-2.1081312	-1.8225201	-2.0949643	-1.8166306	-2.0442076	-1.8103366	-4.6884875	-5.2789936	-4.546155	-5.2685728	-4.4195576	-5.2497702	1.1931926	1.1791598	184.875	285.375	225.125	367.625	134.25	257.375	45.25	117.625	15.5	51.75	2.75	17.625	0	1.125	0	0	0.1009772	0.58945906	0.016923077	0.24695653	0.38018149	0.037306748	0.45126364	0.063281603	0.6897828	0.069497034	0.80959594	0.1757984	0.90600407	0.13086522	0.64773017	0.048133202	0.93258959	0.25151354	1.2423031	0.2915777	0.20847005	0.011959844	0.54942191	0.011035565	0.76547641	0.025447119	0.86720431	0.047987916	0.870175	0.1090145	1.7265495	0.20335537	0	0.59077197	0	0	1.2569081	1.1407374	303.52258	241.29131	381.5	275.25	744.75	739.125	430.25	513.25	186.5	286	61.25	125.375	19.375	53.125	2.75	17.75	0	1.125	0	0	559.875	453.75	205.125	145.625	52.25	28.625	16	7.75	3.875	1.375	0	0.125	0	0	151.16499	116.072	166	74	11	5	50	30
Paracetamol	Imidazole	No	Pa TS	O=C(Nc1ccc(O)cc1)C	[nH]1cncc1	2.6221473	3.5992827	-46027.703	-19640.998	-211907.94	-64074.613	-59.09457	50.839569	-8.4655199	-9.1589899	8.4655199	9.1589899	0.25455999	0.97714001	22.785137	10.147172	342.47772	213.37012	342.47772	213.37012	1	1	1	1	0	0	0	0	2	2	6	5	20	9	2	2	4	4	11	5	7	2	31.909237	13.774438	1.5954618	1.530493	8	3	0	0	0	9	4	0	1	2	2	0	0	0	0	2.2054572	2.2340245	-2.2998581	-1.9321773	-0.61590123	-0.63427609	0.62525588	0.76293045	2.2784643	2.0067749	-2.3489609	-1.8726497	-0.55154735	-0.58695543	0.67019856	0.8117184	2.3865898	2.0732477	-1.9821142	-1.6132972	-0.44730929	-0.50594401	0.78438872	0.89273858	2.5906546	2.307307	11.456863	6.352828	1	0	0.090909094	0	6	5	20	9	1	0	11	5	2	1	2	0	0.18181819	0	13	4	0	0	8.2675848	3.5355339	6.1648631	2.6792643	4.809401	1.7320508	5.5604777	2.1213202	5.1815405	2.5	3.2490981	1.4270813	2.3213673	0.33333334	3.2103434	0.5	0	0	0	0	1.0283333	0.96565956	0.74203622	0.73105079	7	2	-13.880193	36.446228	5.5964031	31.871685	-42.233067	-1.1405152	-31.804945	-1.2948855	0.000179171	-1.10E-14	0	0	2.58E+11	1.48E+12	-3.8982153	-0.19329719	2.58E+11	1.48E+12	-16.360397	-12.464762	3.7313185	4.6135788	10.004702	5.2920623	8.5968523	1.2558494	10.428119	-0.15437028	-0.81409049	-0.84855765	-0.45780459	-0.38161644	0.082701199	0.17695744	2.0724747	1.6183847	-0.99736053	-0.80566907	-0.31261334	-0.32101119	0.12389528	0.22449692	2.2220063	1.6787702	-0.46823248	-0.44839263	-0.23143777	-0.2220917	0.20670979	0.2615425	2.373507	1.8974553	0.025435461	0	2.8072677	2.3794518	7.0392466	3.83021	2.7336121	1.0219902	1.0882716	-0.12942338	1.0881463	-0.071084917	-1.4732229	-0.34574556	0	0	4.4597535	2.3706651	4.2467012	2.0056682	-0.001280073	0.12733257	9.8922091	14	14	7.8359094	1.0098538	1.4641639	0.000763623	0.081198074	9.090909	3.2	4.1326532	1.4400001	3.2653062	0.63999999	6.1692924	1.8263474	2.6813617	0.67399931	2.0340402	0.21096732	1.5038276	0.24619137	3	2	2	1	0	0	0.889	-0.35800001	-1.23238	0.0109	3.1528637	3.4786439	-46165.371	-19691.109	-211401.44	-64337.727	-63.83979	33.261021	-8.8845196	-9.0820999	8.8845196	9.0820999	0.086259998	0.91035998	4.2307181	2.0058291	0	0.14663438	0.47846073	0.88946933	0.52153927	6	5	1	1	1	0	0	0	1.091136	0.59509587	-1.091136	-0.59509587	0.20358108	0.27933121	0.32977641	0.58952528	38.243385	33.491833	25.520063	29.767698	0	4.2653861	8.6190128	8.6190128	23.273705	0	0	0	0	0	49.019615	0	0	0	0	0	0	0	5.6825762	13.566921	0	7.9044313	0.13689101	0.73069018	0.92899919	0.42426834	0.071000807	0.12923095	0.071000807	0.26930982	0.071000807	0.57573169	0.92899919	0.14007887	0	121.40208	76.143929	70.490967	5.8194671	21.471352	5.8194671	44.745056	5.8194671	95.656166	76.143929	23.273705	0	0.42857143	0	0.75	0	2.3593779	3.8609829	-42345.938	-17086.086	-206280.09	-60529.672	-64.435822	31.31319	-8.5842695	-9.4672604	8.5842695	9.4672604	0.14544	0.69608998	998.0589	105.99528	143.75471	50.714577	872.00146	55.280697	980.36157	105.99528	158.908	50.734287	746.61365	55.26099	92.537231	0	166.14714	81.963394	166.14714	81.963394	4	2	0	0	2.5695226	1.2477762	1	1	0.72727275	0.80000001	1.3506	0.40970001	25.385227	0	23.269535	16.78553	23.862217	16.78553	0	0	0	0	0	0	0	0	70.572739	51.214245	0	0	41.326191	0	4.2410498	1.85877	23.862217	0	25.385227	16.78553	0	16.78553	5.2434282	0	20.767498	0	70.572739	51.214245	5.2587838	0	33.326015	0	2.6814387	1.3087431	1.2461143	1.0756633	0.4276492	0	49.330002	28.68	0.68403846	0.9709506	4.4594316	3.321928	2.5872664	1	6.5690522	4.2402239	166.14714	81.963394	203.71646	93.124855	147	70.5	175.56148	91.289032	13.566921	0	5.6825762	0	107.8005	40.59901	12.949531	24.790518	32.816418	11.365152	1.42339	3.197526	0.20253021	0.2776916	2.9295132	3.247875	2.310179	2.2293131	1.2408469	0.98336595	0.53220707	0.48049399	0.21274824	0.22297527	0.03194708	0.065832444	0	0	0	0	441.375	281	257	154.5	191.875	117.25	162.5	110.25	137.25	99	101.25	77.375	62	36.75	29.375	10	6.5383482	0.5	0.86602539	6.5	6.4031243	6.5192022	0.5	1	0.70710677	1.118034	0.86602539	0.5	-2.1081312	-1.833463	-2.0949643	-1.8195121	-2.0442076	-1.8134745	-4.6884875	-4.6464796	-4.546155	-4.6398911	-4.4195576	-4.6326809	1.1931926	1.0911651	184.875	128.5	225.125	138.375	134.25	68.75	45.25	24.625	15.5	10.375	2.75	3.25	0	0	0	0	0.1009772	0.1108742	0.016923077	0.029478459	0.38018149	0.50718778	0.45126364	0.43908557	0.6897828	0.58309865	0.80959594	0.65768379	0.90600407	0.73102587	0.64773017	0.73558426	0.93258959	0.46677986	1.2423031	0.55526888	0.20847005	0.49369222	0.54942191	1.1249948	0.76547641	1.5959572	0.86720431	2.0480065	0.870175	2.6842232	1.7265495	4.0916934	0	0	0	0	1.2569081	1.1261917	303.52258	186.35815	381.5	209.875	744.75	492.75	430.25	247.875	186.5	103	61.25	35.125	19.375	13	2.75	3.25	0	0	0	0	559.875	364.25	205.125	109.5	52.25	34.25	16	10.5	3.875	2.625	0	0	0	0	151.16499	68.079002	166	15	11	0	50	20
Caffeine	Indomethacin	Yes	DB	O=C1N(C)C(=O)c2n(C)cnc2N1C	Clc1ccc(C(=O)n2c(C)c(CC(=O)O)c3c2ccc(OC)c3)cc1	3.5541387	3.326875	-60616.941	-104096.48	-330648.41	-724362.94	9.2007999	-86.703789	-8.96031	-8.6513004	8.96031	8.6513004	-0.34132001	-0.87204999	26.75193	50.596687	372.06012	584.83423	372.06012	584.83423	1	0	1	0	0	3	0	4	3	4	5	15	24	41	0	2	3	6	14	25	4	18	42.81982	66.949013	1.7841592	1.6329026	8	19	0	1	0	10	16	0	4	1	2	4	0	0	0	2.247865	1.7641709	-2.4536171	-2.2999675	-0.27941167	-0.58252817	0.10598757	0.52326465	2.4786618	2.4086096	-2.6267395	-2.3327489	-0.17823356	-0.5117023	0.24075854	0.73138279	2.3914192	2.4775817	-2.1531734	-2.0439348	0.010782566	-0.34700221	0.29583871	0.80520219	2.7730138	2.7026448	20.10807	23.723312	0	5	0	0.18518518	5	16	25	43	2	2	15	27	2	2	0	5	0	0.18518518	18	25	0	0	10.455666	18.137465	8.1827011	14.501624	5.5773501	11.248559	6.0165076	12.853006	6.536581	11.917923	4.1079278	7.9985023	0.5	5.5165076	0.66666669	7.4931664	0	0	0	0	1.1018099	1.1128864	0.80527008	0.79430062	6	12	-19.307463	84.224701	41.652439	44.877377	-81.687416	-0.4362883	-76.522942	10.318436	0.000436039	0.001653049	0	0	1.36E+12	1.34E+08	-2.7155745	-3.9071481	1.36E+12	1.34E+08	-15.601119	-19.480558	7.8322568	11.874786	12.189993	24.331238	7.730341	17.152449	5.164475	10.754724	-0.84105462	-0.80848604	-0.43118259	-0.43479782	-0.11418443	0.057437699	2.345499	2.6132295	-1.0014238	-0.89829993	-0.29680276	-0.33647203	-0.037	0.14762172	2.3107893	2.7169464	-0.48707736	-0.48363942	-0.12930878	-0.20941971	0.007412363	0.20714541	2.616025	2.9171443	0.036673535	0.16908388	5.9740539	5.2361569	6.9794235	8.8532238	6.9794235	5.9992685	0.63815767	4.4329481	0.63823229	4.5640535	-1.938237	-5.4424944	0	0	5.0606093	10.154632	5.1533413	9.5856047	0.000187805	-0.99436605	14	4.7532668	10.726212	14	1.0018578	1.0354084	0.000111973	3.0875039	10.515555	19.753086	3.5387523	8.3471403	1.4545455	4.1352797	7.0346155	14.996656	2.2854667	6.2590914	0.91422778	3.0720692	1.1483842	3.7546179	6	5	0	1	0	0	-0.60399997	4.3730001	-0.68832999	-4.8529301	3.9682689	2.6766078	-60812.363	-103888.8	-329817.06	-719821.81	-31.29137	-102.19534	-9.1410704	-8.54037	9.1410704	8.54037	-0.38602	-1.16082	4.8692617	9.6372404	0	0.40492293	0.39477712	0.6030007	0.81443447	10	16	2	3	0	5	0	0	1.5985926	1.8747717	-1.5985926	-1.8747717	0.20835082	0.14082786	0.2050059	0.18556502	108.10454	61.960964	21.236927	66.513245	4.2653861	0	17.890114	0	0	10.324173	12.949531	27.65803	17.440542	0	0	106.74055	0	29.581947	0	0	0	19.249496	0	13.566921	27.133842	0	10.271297	0.70561028	0.77839249	0.15284531	0.51068717	0.15284531	0.10995559	0.29438972	0.22160752	0.84715468	0.48931283	0.1415444	0.11165193	151.49696	264.79669	32.816418	173.72763	32.816418	37.40514	63.20649	75.387344	181.88704	166.45641	30.390074	37.982204	0.33333334	0.5	0.5	1	3.9123623	2.9031916	-53926.449	-95723.164	-319119.19	-713288.5	-47.614262	-110.40083	-8.9703598	-8.5935001	8.9703598	8.5935001	-0.53068	-0.92352998	1209.5897	5529.6006	487.85779	1976.2344	726.50513	4077.0178	1204.8164	5005.9497	622.51453	1452.6461	582.22906	3397.7163	4.8460689	679.2384	214.70346	340.18405	214.70346	340.18405	4	6	0	0	2.4957504	3.9312527	2	3	0.42857143	0.75999999	0.42109999	3.92729	3.1243138	10.999887	31.897676	14.90334	0	23.862217	0	25.385227	26.618963	32.990112	65.794373	54.252274	0	3.5006065	16.78553	128.21939	0	0	59.087322	77.718086	4.9381499	9.5747299	47.724434	47.724434	21.808937	12.898981	3.1243138	25.385227	2.7567475	17.871933	2.3279202	4.7171016	16.78553	142.3707	10.088739	13.004248	98.691559	107.85853	2.3193624	2.899081	1.9344759	2.4714913	0.44416571	1.1920966	58.439999	68.529999	0.61744827	0.42433795	4.9068904	5.7548876	2.2940331	3.2664471	7.362936	9.0199146	214.70346	340.18405	241.15387	450.45035	176.25	321.5	204.73689	356.23563	32.816418	16.070677	0	0	108.39793	254.11977	66.371155	27.65803	32.816418	43.204517	1.8182803	4.4580908	0.23681289	0.20440799	2.8686626	2.6311908	2.4035611	2.0431135	1.5731322	1.1597047	0.55920309	0.47009596	0.21493635	0.20820615	0.047772031	0.071714222	0.000505434	0.006934302	0	0	487	859.625	294.125	521.875	223.25	392.875	177.625	332.5	138.125	286.25	114	232.375	78.375	149.5	58.625	89.625	0.5	0.5	0.5	0.5	0.70710677	1	0.5	5.8523498	0.5	5.5226803	0.70710677	0.5	-2.6971712	-3.1331143	-2.6862466	-3.0882459	-2.6308494	-3.0460954	-5.0812378	-5.3014808	-4.9571161	-5.2416139	-4.9015346	-5.2401133	1.1927823	1.3118452	253.125	290.75	357.125	373.125	218.125	261.875	67.75	96.75	21.75	34.625	4.625	10.5	0.125	1.5	0	0	0.09742441	0.090995863	0.026038002	0.031954888	0.74118751	1.1128654	0.65735382	1.0083268	0.73542285	1.1655575	0.96832788	1.3531487	1.2738143	1.5535359	1.2781007	1.6472132	0.87271971	0.95626724	0.5578447	0.91850591	0.26508075	0.37464035	0.66608649	1.4263322	0.95081586	2.361825	1.2040219	3.1529281	1.4012042	3.4126577	3.135484	3.7264984	5.3640709	5.8633523	0	0	1.3115474	1.4432769	330.14438	531.86261	433	767.625	831	1226	522.125	689.5	246	314.5	67.75	100.75	21.75	35.75	4.625	10.625	0.125	1.5	0	0	577.875	935.25	165	316.375	27.875	52.625	0	4	0	1.125	0	0.125	0	0	194.194	357.793	258	1424	25	42	76	132
Carbamazepine	Indomethacin	Yes	DB	O=C(N)N1c2c(cccc2)C=Cc2c1cccc2	Clc1ccc(C(=O)n2c(C)c(CC(=O)O)c3c2ccc(OC)c3)cc1	3.6029067	3.326875	-64991.828	-104096.48	-418019.56	-724362.94	51.984119	-86.703789	-8.5718603	-8.6513004	8.5718603	8.6513004	-0.45278999	-0.87204999	37.403515	50.596687	435.47382	584.83423	435.47382	584.83423	0	0	0	0	1	3	1	4	1	4	12	15	30	41	1	2	2	6	18	25	14	18	43.583809	66.949013	1.4527936	1.6329026	15	19	0	1	0	12	16	0	2	1	1	4	0	0	0	1.8639469	1.7641709	-2.3351021	-2.2999675	-0.62030143	-0.58252817	0.66835022	0.52326465	2.3282804	2.4086096	-2.5334697	-2.3327489	-0.49475202	-0.5117023	0.7985543	0.73138279	2.4928625	2.4775817	-1.9638009	-2.0439348	-0.45955586	-0.34700221	0.82997555	0.80520219	2.6986876	2.7026448	15.396484	23.723312	1	5	0.050000001	0.18518518	12	16	32	43	2	2	20	27	2	2	1	5	0.050000001	0.18518518	18	25	0	0	12.53517	18.137465	9.706315	14.501624	8.2735023	11.248559	9.957819	12.853006	8.7708569	11.917923	5.7290039	7.9985023	4.5653839	5.5165076	6.6161566	7.4931664	0	0	0	0	1.0145957	1.1128864	0.71363193	0.79430062	7	12	12.841904	84.224701	11.892279	44.877377	-38.271225	-0.4362883	-26.970699	10.318436	0.16020091	0.001653049	0	0	3.30E+09	1.34E+08	-1.8160406	-3.9071481	3.30E+09	1.34E+08	-11.093653	-19.480558	11.743747	11.874786	15.882102	24.331238	16.016376	17.152449	11.300524	10.754724	-0.80043483	-0.80848604	-0.44129482	-0.43479782	0.079760909	0.057437699	2.4710379	2.6132295	-1.3705581	-0.89829993	-0.30042276	-0.33647203	0.18579361	0.14762172	2.6344945	2.7169464	-0.42910278	-0.48363942	-0.20166165	-0.20941971	0.21277213	0.20714541	2.8066838	2.9171443	0.17014733	0.16908388	2.6745439	5.2361569	7.5157447	8.8532238	2.7772198	5.9992685	3.00559	4.4329481	3.00559	4.5640535	-3.8209569	-5.4424944	0	0	8.9176388	10.154632	7.1588149	9.5856047	0	-0.99436605	14	4.7532668	14	14	1	1.0354084	0	3.0875039	13.005	19.753086	5.5510206	8.3471403	2.5246549	4.1352797	8.2133408	14.996656	3.4000528	6.2590914	1.5114913	3.0720692	1.551433	3.7546179	3	5	2	1	0	0	2.9679999	4.3730001	-3.8538301	-4.8529301	3.6411116	2.6766078	-65081.387	-103888.8	-417586.06	-719821.81	42.557941	-102.19534	-8.7637997	-8.54037	8.7637997	8.54037	-0.55374998	-1.16082	7.0657024	9.6372404	0	0.42218304	0.39477712	0.78278381	0.81443447	17	16	3	3	0	5	0	0	1.3874395	1.8747717	-1.3874395	-1.8747717	0.23431435	0.14082786	0.25320071	0.18556502	0	61.960964	56.052963	66.513245	0	0	17.238026	0	0	10.324173	0	27.65803	17.440542	0	28.926888	106.74055	98.03923	29.581947	0	0	0	13.566921	0	0	27.133842	6.6511192	10.271297	0.84171456	0.77839249	0.61864001	0.51068717	0.084979855	0.10995559	0.15828541	0.22160752	0.38136002	0.48931283	0.073305562	0.11165193	200.25711	264.79669	147.18416	173.72763	20.21804	37.40514	37.658585	75.387344	90.731529	166.45641	17.440542	37.982204	0.42857143	0.5	0.75	1	3.7156763	2.9031916	-59471.367	-95723.164	-407983.56	-713288.5	37.642639	-110.40083	-8.7239103	-8.5935001	8.7239103	8.5935001	-0.56158	-0.92352998	1889.2758	5529.6006	723.47589	1976.2344	1341.421	4077.0178	1713.6545	5005.9497	1141.2633	1452.6461	494.06476	3397.7163	253.94768	679.2384	237.9157	340.18405	237.9157	340.18405	4	6	0	0	2.8277416	3.9312527	3	3	0.11111111	0.75999999	3.3872001	3.92729	36.0215	10.999887	4.8299561	14.90334	0	23.862217	0	25.385227	6.37115	32.990112	0	54.252274	0	3.5006065	141.14548	128.21939	35.286369	0	29.375711	77.718086	7.3534398	9.5747299	23.862217	47.724434	0	12.898981	3.1243138	25.385227	6.37115	17.871933	38.410683	4.7171016	141.14548	142.3707	40.116325	13.004248	0	107.85853	2.5822725	2.899081	1.7727836	2.4714913	1.0651596	1.1920966	46.330002	68.529999	0.53921634	0.42433795	5.321928	5.7548876	2.6019619	3.2664471	8.0982037	9.0199146	237.9157	340.18405	331.08664	450.45035	232.875	321.5	252.29761	356.23563	13.566921	16.070677	17.742489	0	175.90112	254.11977	17.440542	27.65803	31.30941	43.204517	5.849525	4.4580908	0.33102742	0.20440799	2.7090204	2.6311908	1.9725392	2.0431135	0.8746174	1.1597047	0.33404166	0.47009596	0.16118184	0.20820615	0.070642032	0.071714222	0.032229763	0.006934302	0.008338152	0	719.75	859.625	414.875	521.875	316	392.875	279.25	332.5	251.75	286.25	209.25	232.375	115.875	149.5	55.375	89.625	0.5	0.5	6.5954528	0.5	6.5383482	1	0.5	5.8523498	0.5	5.5226803	0.70710677	0.5	-2.8179173	-3.1331143	-2.7322943	-3.0882459	-2.7063537	-3.0460954	-6.5693431	-5.3014808	-6.358521	-5.2416139	-6.2274756	-5.2401133	1.203371	1.3118452	158	290.75	150.875	373.125	94.625	261.875	34.375	96.75	15.625	34.625	8.25	10.5	3.625	1.5	1.125	0	0.070411392	0.090995863	0.032676812	0.031954888	0.82103795	1.1128654	0.827133	1.0083268	0.87881768	1.1655575	0.98898399	1.3531487	1.097579	1.5535359	1.2021351	1.6472132	0.90959895	0.95626724	0.57287675	0.91850591	0.5113402	0.37464035	1.7120566	1.4263322	3.3330162	2.361825	4.5734715	3.1529281	4.9795012	3.4126577	5.4765005	3.7264984	5.6107955	5.8633523	5.538301	0	1.4103448	1.4432769	392.01404	531.86261	552.875	767.625	900.875	1226	429.625	689.5	174.75	314.5	54.125	100.75	22.25	35.75	9.125	10.625	3.625	1.5	1.125	0	742.875	935.25	278.75	316.375	80.125	52.625	19.75	4	6.625	1.125	0.875	0.125	0	0	236.274	357.793	521	1424	33	42	96	132
Nicotinamide	Indomethacin	Yes	DB	O=C(N)c1cnccc1	Clc1ccc(C(=O)n2c(C)c(CC(=O)O)c3c2ccc(OC)c3)cc1	4.8440557	3.326875	-36547.211	-104096.48	-151481.92	-724362.94	-5.6299901	-86.703789	-10.21356	-8.6513004	10.21356	8.6513004	-0.53390002	-0.87204999	17.562757	50.596687	287.13	584.83423	287.13	584.83423	1	0	1	0	0	3	0	4	2	4	6	15	15	41	1	2	3	6	9	25	5	18	25.583809	66.949013	1.7055873	1.6329026	6	19	0	1	0	6	16	0	2	1	1	4	0	0	0	2.2906082	1.7641709	-2.1589699	-2.2999675	-0.62381202	-0.58252817	0.68211764	0.52326465	2.1664906	2.4086096	-2.4583852	-2.3327489	-0.56439537	-0.5117023	0.71842331	0.73138279	2.1893809	2.4775817	-1.8447622	-2.0439348	-0.46526816	-0.34700221	0.83030713	0.80520219	2.4712925	2.7026448	8.1772423	23.723312	1	5	0.11111111	0.18518518	6	16	15	43	1	2	9	27	2	2	1	5	0.11111111	0.18518518	8	25	0	0	6.6902347	18.137465	4.7422132	14.501624	3.309401	11.248559	3.9831276	12.853006	4.3045306	11.917923	2.5032139	7.9985023	1.4940169	5.5165076	2.1498299	7.4931664	0	0	0	0	1.0438205	1.1128864	0.76294214	0.79430062	5	12	2.1806922	84.224701	1.8031515	44.877377	-15.657108	-0.4362883	-10.385981	10.318436	3.56E-14	0.001653049	0	0	5.67E+13	1.34E+08	-0.86210203	-3.9071481	5.67E+13	1.34E+08	-16.605875	-19.480558	5.5696397	11.874786	5.1829023	24.331238	5.193882	17.152449	5.2711272	10.754724	-0.81681919	-0.80848604	-0.40731949	-0.43479782	0.11174672	0.057437699	1.91699	2.6132295	-1.3703494	-0.89829993	-0.32095507	-0.33647203	0.17140639	0.14762172	1.9537442	2.7169464	-0.42865223	-0.48363942	-0.21854979	-0.20941971	0.22733672	0.20714541	2.2028608	2.9171443	0	0.16908388	3.9407897	5.2361569	6.7967381	8.8532238	2.1418805	5.9992685	0.27291435	4.4329481	0.2737259	4.5640535	-1.0169427	-5.4424944	0	0	4.265945	10.154632	3.4637413	9.5856047	0.001891031	-0.99436605	14	4.7532668	9.7224798	14	1.0138421	1.0354084	0.001128433	3.0875039	7.1111112	19.753086	3.2396693	8.3471403	2	4.1352797	4.2856274	14.996656	1.8080455	6.2590914	1.0337174	3.0720692	0.86095661	3.7546179	3	5	2	1	0	0	-0.384	4.3730001	-0.37886	-4.8529301	4.6365943	2.6766078	-36619.691	-103888.8	-151000.75	-719821.81	-3.0801301	-102.19534	-10.03063	-8.54037	10.03063	8.54037	-0.69957	-1.16082	3.4348791	9.6372404	0	0.23988311	0.39477712	0.76011688	0.81443447	6	16	1	3	1	5	0	0	0.98551351	1.8747717	-0.98551351	-1.8747717	0.25465542	0.14082786	0.37119555	0.18556502	33.491833	61.960964	19.270084	66.513245	0	0	17.238026	0	0	10.324173	12.949531	27.65803	0	0	24.509808	106.74055	0	29.581947	0	0	0	0	0	19.249496	27.133842	6.6511192	10.271297	0.70868194	0.77839249	0.37800288	0.51068717	0.19421594	0.10995559	0.29131806	0.22160752	0.62199712	0.48931283	0.097102135	0.11165193	94.50975	264.79669	50.410423	173.72763	25.900616	37.40514	38.850147	75.387344	82.949471	166.45641	12.949531	37.982204	0.40000001	0.5	0.66666669	1	4.7397022	2.9031916	-32771.039	-95723.164	-145999.69	-713288.5	-6.7729001	-110.40083	-9.90623	-8.5935001	9.90623	8.5935001	-0.71257001	-0.92352998	542.41687	5529.6006	130.11665	1976.2344	412.30026	4077.0178	542.41687	5005.9497	197.73007	1452.6461	344.68683	3397.7163	0	679.2384	133.35989	340.18405	133.35989	340.18405	3	6	0	0	2.1074669	3.9312527	1	3	0.55555558	0.75999999	0.1805	3.92729	32.897186	10.999887	22.044313	14.90334	0	23.862217	0	25.385227	27.047791	32.990112	0	54.252274	0	3.5006065	69.71508	128.21939	0	0	0	77.718086	3.27549	9.5747299	23.862217	47.724434	16.78553	12.898981	0	25.385227	3.185575	17.871933	32.897186	4.7171016	69.71508	142.3707	5.2587838	13.004248	0	107.85853	2.0420659	2.899081	1.3025495	2.4714913	0	1.1920966	55.98	68.529999	0.7642045	0.42433795	4.1699252	5.7548876	2.1498685	3.2664471	6.0047355	9.0199146	133.35989	340.18405	160.07373	450.45035	117	321.5	140.42427	356.23563	19.249496	16.070677	17.742489	0	74.424538	254.11977	12.949531	27.65803	36.991985	43.204517	3.612499	4.4580908	0.12377411	0.20440799	3.1890612	2.6311908	2.6258137	2.0431135	1.7104517	1.1597047	0.82549554	0.47009596	0.39533731	0.20820615	0.1482152	0.071714222	0.046091057	0.006934302	0.008380407	0	355.625	859.625	204	521.875	144.875	392.875	123.125	332.5	105.625	286.25	83.875	232.375	55.125	149.5	32.75	89.625	0.5	0.5	0.5	0.5	0.70710677	1	0.5	5.8523498	0.5	5.5226803	0.70710677	0.5	-2.1149278	-3.1331143	-2.1048591	-3.0882459	-2.0799923	-3.0460954	-6.5161648	-5.3014808	-6.3657374	-5.2416139	-6.2265058	-5.2401133	1.1464545	1.3118452	201.25	290.75	234.25	373.125	169.375	261.875	66.875	96.75	29.25	34.625	9.5	10.5	3.125	1.5	0.75	0	0.24158758	0.090995863	0.082233503	0.031954888	1.2038836	1.1128654	1.099201	1.0083268	1.2631916	1.1655575	1.4756734	1.3531487	1.5990992	1.5535359	1.5005269	1.6472132	0.68904907	0.95626724	0.50602162	0.91850591	0.5398705	0.37464035	1.2330121	1.4263322	1.7755965	2.361825	2.220608	3.1529281	2.3615866	3.4126577	2.9910653	3.7264984	4.9012961	5.8633523	5.0911222	0	1.2177508	1.4432769	252.72003	531.86261	307.75	767.625	743.75	1226	462.375	689.5	235	314.5	86.25	100.75	35	35.75	10.125	10.625	3.125	1.5	0.75	0	542.5	935.25	228.125	316.375	65.625	52.625	19.375	4	5.75	1.125	0.625	0.125	0	0	122.127	357.793	88	1424	9	42	40	132
Benzoic acid	Isoniazid	Yes	DB	O=C(O)c1ccccc1	O=C(NN)c1ccncc1	2.4179432	4.3288288	-37354.219	-41607.902	-151621.02	-182204.78	-67.955673	29.377729	-10.08378	-10.24954	10.08378	10.24954	-0.46843001	-0.41530001	17.924759	19.329552	289.05814	318.70129	289.05814	318.70129	1	1	1	1	0	0	0	0	2	3	6	6	15	17	2	2	4	5	9	10	6	5	21.442099	29.570721	1.4294733	1.7394542	7	6	0	0	0	6	7	0	0	3	2	1	0	0	0	2.2906082	2.2869501	-2.1609256	-2.2516565	-0.63632387	-0.59928	0.6890161	0.67991859	2.1639042	2.1991467	-2.1051879	-2.6704078	-0.54315341	-0.54446679	0.76243216	0.73414969	2.2676179	2.1945684	-1.8467311	-1.9209177	-0.46584502	-0.46242476	0.83215487	0.80245376	2.4730387	2.5083113	7.517242	8.6104488	1	1	0.11111111	0.1	6	6	15	17	1	1	9	10	1	3	1	2	0.11111111	0.2	8	10	0	0	6.6902347	7.3973413	4.7422132	5.2422132	3.8867514	3.309401	4.6902347	3.9831276	4.3045306	4.842535	2.5884144	2.7532139	2.1606836	1.4940169	3.1498299	2.1498299	0	0	0	0	1.0251669	1.0641474	0.74922007	0.78121865	5	6	10.974861	43.375248	3.7383287	2.130053	-7.2143283	35.948433	-1.7968237	41.471519	2.81E-14	-10.304976	0	0	4.41E+10	2.06E+08	-2.1266143	-0.009315009	4.41E+10	2.06E+08	-9.3024273	-26.159121	3.0067604	5.5175958	10.603499	16.720592	6.0265961	4.5610571	5.4175043	5.5230861	-0.74657285	-0.86423731	-0.42395213	-0.43624857	0.1107562	0.11955809	1.9421742	1.9694644	-0.85410458	-1.4448886	-0.3109673	-0.39443958	0.18222699	0.16712771	2.0490565	1.9846371	-0.40451828	-0.47260335	-0.22441636	-0.22829315	0.21903294	0.19023669	2.2351949	2.253619	0	0.022292467	2.2947249	5.2667994	4.812336	8.1113396	1.98517	2.0944679	1.0787467	-0.3873015	1.3375965	-0.38424954	-1.5128956	-0.74419975	0	0	4.2130013	4.3521113	3.4272532	3.8072419	-0.99534768	0.007108038	4.669693	14	14	9.1451521	1.0300694	1.0431478	3.2016389	0.004252694	7.1111112	8.1000004	3.2396693	4	2	2.2857144	4.6822257	5.1775813	2.0043066	2.4106653	1.163252	1.3116715	1.0427351	1.2481415	2	4	1	3	0	0	1.5829999	-0.79699999	-1.35428	-0.35879001	2.2786722	2.2388115	-37453.254	-41710.605	-151074.63	-181740.73	-65.738998	18.944269	-9.7634802	-9.9996901	9.7634802	9.9996901	-0.52048999	-0.54955	3.4539573	3.7315934	1	0.24081214	0.18621947	0.75918788	0.83174908	6	6	1	1	1	1	0	0	0.86843967	1.1285032	-0.86843967	-1.1285032	0.33535516	0.23562644	0.37710103	0.25661445	2.2085397	35.700371	21.326929	17.061544	0	17.238026	0	8.6190128	10.324173	0	14.708499	12.949531	0	0	24.509808	24.509808	36.764713	0	0	0	0	0	10.389583	13.566921	23.124851	7.7675405	0	0.64653033	0.68939692	0.62975144	0.38788143	0.16263857	0.22403786	0.35346967	0.31060311	0.37024856	0.61211854	0.19083108	0.086565241	84.80999	103.12876	82.608978	58.024242	21.334461	33.514435	46.367134	46.463966	48.568142	91.568481	25.032671	12.949531	0.40000001	0.5	0.66666669	1	2.2523966	1.3151798	-34802.977	-36847.379	-147909.92	-175418.7	-66.16375	19.43132	-10.13341	-9.96807	10.13341	9.96807	-0.53333998	-0.83860999	546.25262	768.64191	131.54427	141.86156	414.70837	633.62451	546.25262	761.79773	186.17635	609.65509	360.07629	147.64558	0	11.341253	131.17712	149.59273	131.17712	149.59273	3	3	0	1	2.1149399	2.3674281	1	1	0.66666669	0.30000001	1.3848	-0.31490001	0	50.662895	7.7454643	22.044313	0	0	25.385227	0	27.047791	27.047791	0	0	0	0	88.215919	69.71508	0	0	0	0	3.3401301	3.5890601	23.862217	23.862217	0	16.78553	25.385227	17.888229	3.185575	3.185575	0	32.774666	88.215919	69.71508	7.7454643	5.2587838	0	0	2.0357063	2.3598855	1.3603938	1.2912649	0	0.35234651	37.299999	68.010002	0.7642045	0.72192812	4.1699252	4.321928	2.1498685	2.3375406	6.0047355	6.3134742	131.17712	149.59273	163.00017	175.5488	119.125	128.875	140.922	160.00748	0	19.249496	0	9.4210396	81.251015	74.424538	14.708499	12.949531	27.133842	50.151489	5.1870356	2.5122521	0.24457401	0.082762249	2.9850645	3.2205844	2.1763763	2.7664964	1.1845843	1.9668849	0.50616491	0.99952257	0.21275362	0.43346712	0.053081296	0.1593875	0.008875222	0.064299941	0	0.036581974	390.75	329.875	216.25	188.75	162.5	134.75	141.5	109	126.375	91.625	99.5	72.75	49.125	47.375	23.375	28.25	6.5192022	6.5383482	6.5	6.5954528	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.5	0.5	-1.9857337	-2.1163342	-1.9747437	-2.0904987	-1.965909	-2.0820544	-5.3330188	-8.0607738	-5.2645407	-7.7726417	-5.2019258	-7.6803198	1.1461706	1.1729884	178.25	211	220.375	273	134.625	198.625	47.625	80.875	16.75	35.875	3.875	14.25	0.75	5.375	0	2.75	0.10692307	0.3153989	0.027385158	0.13073395	1.2909263	1.0909206	1.1777029	1.0429772	1.3776584	1.1657706	1.7136083	1.3530264	1.8850405	1.4251283	1.8234909	1.328652	0.69628382	1.0484911	0.45777273	0.52225083	0.63568568	0.31178841	1.9806424	0.67913949	2.8348019	1.1230075	3.443589	1.3967448	3.8107338	1.435757	4.7928071	2.9091508	5.0870528	5.0402374	0	4.9509525	1.2314278	1.2275344	258.23682	275.04321	318	337.625	629.875	840.5	333.875	561.375	148.875	303.625	51	111	17.375	42.5	3.875	14.25	0.75	5.375	0	2.75	451.625	629.5	113.5	288.375	14.25	105	3.375	30.125	0.625	6.625	0	0	0	0	122.12299	137.142	88	121	9	11	40	44
4-Sulfamoylbenzoic acid	Isonicotinamide	Yes	DB	S(=O)(=O)(N)c1ccc(C(=O)O)cc1	O=C(N)c1ccncc1	2.8441513	3.1545868	-61700.012	-36546.145	-290815.5	-151345.59	-132.33337	-4.5694799	-10.50452	-10.21976	10.50452	10.21976	-1.2626899	-0.51112998	24.195551	17.562757	360.02237	287.94858	360.02237	287.94858	0	1	0	1	1	0	2	0	4	2	6	6	20	15	3	1	7	3	13	9	6	5	39.135593	25.583809	1.9567796	1.7055873	7	6	0	0	0	7	6	0	1	2	4	1	0	1	0	2.4191444	2.2906082	-2.3195469	-2.1626735	-0.61251605	-0.64675891	0.68933892	0.70923918	2.3596344	2.1680353	-2.5722895	-2.4582243	-0.52673388	-0.58549821	0.75672847	0.73035002	2.3403172	2.1906376	-1.9677126	-1.8471736	-0.46462914	-0.48682365	0.82149166	0.86233366	2.7198923	2.4756575	14.426449	8.1772423	2	1	0.15384616	0.11111111	6	6	20	15	1	1	13	9	3	2	2	1	0.15384616	0.11111111	13	8	0	0	10.060478	6.6902347	7.2834549	4.7422132	3.809401	3.309401	4.5604777	3.9831276	5.9097023	4.3045306	4.8185773	2.5032139	2.0713673	1.4940169	2.9663265	2.1498299	0	0	0	0	1.266417	1.0528189	0.93009853	0.76294214	7	5	62.107719	-5.13521	29.483534	1.8569208	-47.238388	-22.490772	-42.442135	-17.18115	0.00010288	2.81E-14	0	0	1.48E+08	2.21E+12	-4.1389642	-0.82283026	1.48E+08	2.21E+12	-24.187559	-17.182325	6.6108232	5.5511127	45.012409	5.5670547	68.455399	4.6379066	4.7962546	5.3096232	-0.77408785	-0.81688458	-0.45465073	-0.41175073	0.12558208	0.11678357	2.1664312	1.9215317	-1.3482645	-1.3703232	-0.45900047	-0.3335329	0.18036607	0.17726839	2.1836724	1.9581957	-0.41724101	-0.42887276	-0.21201409	-0.22810394	0.23814498	0.23386315	2.4425225	2.2078826	0.02368265	0	6.3080993	3.9632449	12.530806	6.7784739	3.0925136	2.127924	-0.62094891	0.26833132	-0.36015394	0.27069318	-1.1612014	-1.0127903	1.4239553	0	4.2128758	4.2663474	4.770586	3.4637954	-0.99772382	0.005501278	4.4475589	14	14	9.2571411	1.0239505	1.0346963	3.505764	0.003288722	11.076923	7.1111112	4.0221605	3.2396693	3	2	9.5844479	4.2856274	3.4347436	1.8080455	2.5334241	1.0337174	2.5323169	0.86095661	5	3	3	2	0	0	0.011	-0.38299999	-1.5808901	-0.37886	3.6591473	2.9759419	-62550.684	-36622.426	-287021.16	-150930.77	15.04426	-5.90412	-10.52147	-10.00198	10.52147	10.00198	-1.7642	-0.50810999	4.6463799	3.4348791	0	0.14016812	0.2379508	0.91720325	0.7620492	6	6	1	1	2	1	0	0	1.330281	0.95946878	-1.330281	-0.95946878	0.21893433	0.26013952	0.24618068	0.38131279	54.061981	35.700371	17.061544	17.061544	0	0	0	17.238026	10.324173	12.949531	18.893101	0	0	0	24.509808	24.509808	0	0	0	9.0437498	0	32.016521	0	13.566921	19.249496	7.7675405	6.6511192	0.55903703	0.70868194	0.46412125	0.37800288	0.28492555	0.19421594	0.44096294	0.29131806	0.53587878	0.62199712	0.15603739	0.097102135	104.67709	94.50975	86.904541	50.410423	53.350983	25.900616	82.56826	38.850147	100.3408	82.949471	29.217274	12.949531	0.42857143	0.40000001	0.75	0.66666669	2.0135264	2.9847274	-56729.418	-32770.703	-279127.06	-145947.98	-130.48372	-6.4352298	-10.55751	-9.9619398	10.55751	9.9619398	-1.12925	-0.71767998	1715.5967	545.29352	233.7662	129.75302	1529.6711	415.54047	1667.756	545.29352	347.30719	414.22763	1195.0044	131.06584	173.28503	0	187.24535	133.35989	187.24535	133.35989	4	3	0	0	2.9200578	2.1130478	1	1	0.07692308	0.22222222	0.032200001	0.1805	31.291433	32.897186	55.917152	22.044313	6.6407428	0	25.385227	0	27.047791	27.047791	1.5507339	0	0	0	70.572739	69.71508	0	0	0	0	4.4774499	3.27549	72.033905	23.862217	0	16.78553	26.935961	0	3.185575	3.185575	31.291433	32.897186	70.572739	69.71508	7.7454643	5.2587838	6.6407428	0	2.757529	1.9654809	1.3095587	1.383481	0.42436078	0	97.459999	55.98	0.6193822	0.7642045	4.7004399	4.1699252	2.6449926	2.1498685	7.0727215	6.0047355	187.24535	133.35989	216.32332	160.07373	158.875	116	193.19525	141.16335	32.016521	19.249496	20.13512	17.742489	69.627121	74.424538	24.814108	12.949531	79.285484	36.991985	2.1653106	1.8363346	0.059955403	0.12389466	3.0651176	3.1951678	2.8220084	2.728617	2.3557425	1.7559854	1.1609776	0.77794498	0.51481497	0.38342059	0.19791611	0.15781385	0.045946606	0.041431524	0.006731858	0.005872347	390.875	357.625	211.25	205.5	147.25	147.375	107.25	122.375	74.75	102.375	53.375	80.5	35	56.375	21.75	33.875	0.5	0.5	0.5	2.0615528	1	2	0.86602539	0.5	0.5	1.2247449	1.2247449	1.118034	-2.2733696	-2.0988441	-2.2229733	-2.0875463	-2.1878552	-2.0758243	-6.4866881	-6.2950196	-6.2635908	-6.1876097	-6.2364984	-6.1370187	1.2194208	1.1453547	228.125	200.375	358.625	241.125	312.375	163.25	123.375	63	48.125	27.625	18.875	10.75	4	3	0.75	0.75	0.39473686	0.22561494	0.19114219	0.091930538	0.73283905	0.5360198	0.85506845	0.51857251	0.90375453	0.59486264	1.2034961	0.69166225	1.6930825	0.69911987	2.0329645	0.63890427	2.1130576	0.4563272	2.0700655	0.59152639	0.30466273	0.087374888	0.43179819	0.36282271	0.56249905	0.68349004	0.952393	0.96321017	1.2904843	1.2623281	1.7139558	2.3495386	3.547998	4.7665029	4.1720243	5.0637331	1.2651213	1.2199094	328.2294	252.88762	415.25	308.5	975.875	745.25	717.25	469.75	420.625	230.125	154	82.875	58.125	33.25	20.5	11.25	4	3	0.75	0.75	747.75	544.875	358.625	228.625	108.25	66.875	30.625	19.875	10	5.625	1.625	0.5	0	0	201.202	122.127	252	88	17	9	64	40
"5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one"	Isonicotinamide	Yes	DB	O=C1c2c(O)c(O)c(O)cc2OC(c2ccccc2)=C1	O=C(N)c1ccncc1	6.0915136	3.1545868	-84372.18	-36546.145	-501321.09	-151345.59	-123.49501	-4.5694799	-8.7958899	-10.21976	8.7958899	10.21976	-0.94455999	-0.51112998	37.07793	17.562757	455.93848	287.94858	455.93848	287.94858	0	1	0	1	1	0	1	0	4	2	12	6	30	15	3	1	7	3	20	9	14	5	43.774437	25.583809	1.4591479	1.7055873	15	6	0	0	0	10	6	0	0	2	5	1	0	0	0	1.7079234	2.2906082	-2.2858312	-2.1626735	-0.72014797	-0.64675891	0.76429504	0.70923918	2.331049	2.1680353	-2.1881914	-2.4582243	-0.62941462	-0.58549821	0.83027208	0.73035002	2.5166032	2.1906376	-1.9697075	-1.8471736	-0.55530232	-0.48682365	0.92843354	0.86233366	2.6372492	2.4756575	13.80607	8.1772423	1	1	0.045454547	0.11111111	12	6	32	15	2	1	22	9	1	2	1	1	0.045454547	0.11111111	18	8	0	0	14.275657	6.6902347	10.199589	4.7422132	8.0414515	3.309401	9.5685492	3.9831276	9.575387	4.3045306	5.848577	2.5032139	4.5653839	1.4940169	6.4494896	2.1498299	0	0	0	0	1.1265868	1.0528189	0.80731207	0.76294214	10	5	37.838398	-5.13521	14.62504	1.8569208	-8.889864	-22.490772	3.429883	-17.18115	0.001163948	2.81E-14	0	0	1.32E+12	2.21E+12	-3.1671288	-0.82283026	1.32E+12	2.21E+12	-17.140461	-17.182325	8.1200666	5.5511127	18.577126	5.5670547	11.662244	4.6379066	12.319747	5.3096232	-0.75501138	-0.81688458	-0.47143266	-0.41175073	0.15986584	0.11678357	2.3861563	1.9215317	-0.78342253	-1.3703232	-0.30751243	-0.3335329	0.1676802	0.17726839	2.5497563	1.9581957	-0.43270329	-0.42887276	-0.23448788	-0.22810394	0.26409283	0.23386315	2.6823909	2.2078826	0.009170658	0	4.6762629	3.9632449	9.3787088	6.7784739	2.8978434	2.127924	2.6754704	0.26833132	2.6283963	0.27069318	-3.5340788	-1.0127903	0	0	9.1906033	4.2663474	7.2519922	3.4637954	-0.86820054	0.005501278	6.2324133	14	14	9.2571411	2.8844259	1.0346963	1.155073	0.003288722	14.917356	7.1111112	6.0117188	3.2396693	2.8450413	2	10.526089	4.2856274	4.1569376	1.8080455	1.9381999	1.0337174	2.1878147	0.86095661	5	3	3	2	0	0	2.493	-0.38299999	-3.46264	-0.37886	5.0386653	2.9759419	-84610.203	-36622.426	-498296.75	-150930.77	-149.00079	-5.90412	-8.9742899	-10.00198	8.9742899	10.00198	-0.67417002	-0.50810999	7.0110474	3.4348791	0	0.18153007	0.2379508	0.82709229	0.7620492	17	6	3	1	1	1	0	0	1.9520426	0.95946878	-1.9520426	-0.95946878	0.11142263	0.26013952	0.18296482	0.38131279	26.718348	35.700371	48.98328	17.061544	25.375559	0	8.458519	17.238026	30.972517	12.949531	0	0	0	0	0	24.509808	61.274521	0	0	0	0	0	0	13.566921	19.249496	25.806377	6.6511192	0.70829749	0.70868194	0.41735557	0.37800288	0.16326897	0.19421594	0.29170248	0.29131806	0.5826444	0.62199712	0.12843351	0.097102135	170.81023	94.50975	100.64782	50.410423	39.373299	25.900616	70.345818	38.850147	140.50822	82.949471	30.972517	12.949531	0.5	0.40000001	1	0.66666669	5.8958054	2.9847274	-78369.047	-32770.703	-492758.22	-145947.98	-134.19418	-6.4352298	-8.8243599	-9.9619398	8.8243599	9.9619398	-1.07648	-0.71767998	3473.3225	545.29352	627.80591	129.75302	2860.4265	415.54047	3458.4126	545.29352	2347.2217	414.22763	1079.2861	131.06584	46.814651	0	241.15604	133.35989	241.15604	133.35989	5	3	0	0	3.5850708	2.1130478	3	1	0.85000002	0.22222222	2.4196	0.1805	87.155563	32.897186	5.6876111	22.044313	0	0	0	0	30.233366	27.047791	0	0	0	0	128.74571	69.71508	0	0	20.973713	0	7.0813899	3.27549	23.862217	23.862217	87.155563	16.78553	0	0	27.344862	3.185575	5.2434282	32.897186	123.50229	69.71508	5.6876111	5.2587838	0	0	3.5468733	1.9654809	1.7345639	1.383481	0.33966118	0	86.989998	55.98	0.49991596	0.7642045	5.4594316	4.1699252	3.0326366	2.1498685	8.356739	6.0047355	241.15604	133.35989	334.74042	160.07373	239.875	116	261.02597	141.16335	13.566921	19.249496	0	17.742489	157.36914	74.424538	10.962276	12.949531	54.267685	36.991985	6.8810577	1.8363346	0.07562577	0.12389466	2.8501112	3.1951678	2.3095176	2.728617	1.5867399	1.7559854	0.82360953	0.77794498	0.46463993	0.38342059	0.24239339	0.15781385	0.10721622	0.041431524	0.04461154	0.005872347	612.875	357.625	363.125	205.5	267.25	147.375	225.125	122.375	191.375	102.375	160.875	80.5	98.5	56.375	59.875	33.875	6.0827627	0.5	0.5	2.0615528	6.1846585	2	4.8476801	0.5	0.5	1.2247449	4.974937	1.118034	-2.444262	-2.0988441	-2.4434369	-2.0875463	-2.4219866	-2.0758243	-7.9360104	-6.2950196	-7.8445654	-6.1876097	-7.8413315	-6.1370187	1.2573216	1.1453547	287.375	200.375	369.625	241.125	321	163.25	151.125	63	72.875	27.625	33	10.75	12.25	3	5.125	0.75	0.2787652	0.22561494	0.14714047	0.091930538	2.3533068	0.5360198	2.1529005	0.51857251	2.3658543	0.59486264	2.7402463	0.69166225	3.1278961	0.69911987	2.9958231	0.63890427	1.7978985	0.4563272	0.80799782	0.59152639	0.51411712	0.087374888	1.9853361	0.36282271	3.0299454	0.68349004	4.1070275	0.96321017	4.5242605	1.2623281	4.9918232	2.3495386	5.3376436	4.7665029	5.4739599	5.0637331	1.3634239	1.2199094	417.88174	252.88762	569.75	308.5	1103.75	745.25	688	469.75	384.375	230.125	159.375	82.875	74.5	33.25	33.125	11.25	12.25	3	5.125	0.75	816.375	544.875	318.375	228.625	63.375	66.875	8.25	19.875	1.625	5.625	0.125	0.5	0	0	270.23999	122.127	767	88	35	9	108	40
Artemisinin	Isonicotinamide	No	LN	O=C1C(C)C2C34OOC(C)(OC3O1)CCC4C(C)CC2	O=C(N)c1ccncc1	3.8050928	3.1545868	-88182.25	-36546.145	-667016.75	-151345.59	-154.65057	-4.5694799	-10.56012	-10.21976	10.56012	10.21976	0.87564999	-0.51112998	45.079445	17.562757	456.67719	287.94858	456.67719	287.94858	0	1	0	1	1	0	1	0	4	2	0	6	42	15	0	1	4	3	20	9	12	5	58.156837	25.583809	1.3846866	1.7055873	15	6	0	0	0	22	6	0	0	2	5	1	0	0	0	1.8182865	2.2906082	-2.8763011	-2.1626735	-0.46847317	-0.64675891	0.48142555	0.70923918	2.9546874	2.1680353	-2.9138391	-2.4582243	-0.40296918	-0.58549821	0.52481794	0.73035002	2.9398463	2.1906376	-2.6583734	-1.8471736	-0.33618459	-0.48682365	0.60764611	0.86233366	3.1623287	2.4756575	30.756554	8.1772423	0	1	0	0.11111111	0	6	45	15	1	1	23	9	3	2	0	1	0	0.11111111	44	8	0	0	14.120955	6.6902347	12.25642	4.7422132	10.215178	3.309401	10.292529	3.9831276	9.4617796	4.3045306	7.713058	2.5032139	6.0543661	1.4940169	6.0990243	2.1498299	7	0	7	0	1.0725014	1.0528189	0.76930565	0.76294214	7	5	67.720932	-5.13521	15.392588	1.8569208	-3.2059937	-22.490772	10.423069	-17.18115	0.004222634	2.81E-14	0	0	2.59E+12	2.21E+12	-9.7782021	-0.82283026	2.59E+12	2.21E+12	-3.9392874	-17.182325	8.5961571	5.5511127	13.212008	5.5670547	33.304897	4.6379066	13.629063	5.3096232	-0.79150105	-0.81688458	-0.38651478	-0.41175073	-0.01928976	0.11678357	3.1303203	1.9215317	-0.89714968	-1.3703232	-0.31035468	-0.3335329	-0.002505066	0.17726839	3.1423492	1.9581957	-0.53425395	-0.42887276	-0.21040775	-0.22810394	0.10722204	0.23386315	3.3267074	2.2078826	0.21797732	0	6.1551886	3.9632449	6.7819748	6.7784739	6.7819748	2.127924	0.72404015	0.26833132	0.72404015	0.27069318	-2.328289	-1.0127903	0	0	0.95388722	4.2663474	7.165029	3.4637954	0	0.005501278	14	14	14	9.2571411	1	1.0346963	0	0.003288722	13.648394	7.1111112	4.2631578	3.2396693	1.6952908	2	13.022482	4.2856274	4.0571489	1.8080455	1.6103241	1.0337174	2.6417074	0.86095661	5	3	0	2	0	0	3.582	-0.38299999	-3.4716799	-0.37886	3.2725534	2.9759419	-88505.227	-36622.426	-655666.63	-150930.77	-124.02571	-5.90412	-10.87649	-10.00198	10.87649	10.00198	0.70187002	-0.50810999	7.0486565	3.4348791	0	0.54197603	0.2379508	0.76507992	0.7620492	19	6	4	1	1	1	0	0	1.578668	0.95946878	-1.578668	-0.95946878	0.169572	0.26013952	0.19891214	0.38131279	98.274422	35.700371	4.2653861	17.061544	0	0	0	17.238026	12.263453	12.949531	14.708499	0	0	0	44.851616	24.509808	37.495354	0	0	7.2334704	0	7.2334704	0	16.070677	19.249496	2.503756	6.6511192	0.78448415	0.70868194	0.47116494	0.37800288	0.10538135	0.19421594	0.21551585	0.29131806	0.52883506	0.62199712	0.1101345	0.097102135	192.12025	94.50975	115.38834	50.410423	25.807903	25.900616	52.779854	38.850147	129.51176	82.949471	26.971952	12.949531	0.42857143	0.40000001	0.75	0.66666669	3.6450274	2.9847274	-82636.43	-32770.703	-653627.19	-145947.98	-158.23212	-6.4352298	-10.78035	-9.9619398	10.78035	9.9619398	-0.15042999	-0.71767998	2210.6523	545.29352	1038.6576	129.75302	1466.22	415.54047	1916.4272	545.29352	1121.4878	414.22763	776.37323	131.06584	312.79126	0	244.9001	133.35989	244.9001	133.35989	4	3	1	0	2.7981894	2.1130478	4	1	0.1	0.22222222	2.3949001	0.1805	0	32.897186	7.7454643	22.044313	81.819725	0	0	0	17.643185	27.047791	0	0	0	0	0	69.71508	75.473625	0	99.978043	0	6.8046999	3.27549	73.293228	23.862217	0	16.78553	17.643185	0	8.5265026	3.185575	0	32.897186	75.473625	69.71508	7.7454643	5.2587838	99.978043	0	2.4099162	1.9654809	1.8617485	1.383481	1.1251426	0	53.990002	55.98	0.51481563	0.7642045	5.523562	4.1699252	2.5399911	2.1498685	8.4195395	6.0047355	244.9001	133.35989	367.00107	160.07373	263.25	116	281.14902	141.16335	30.537619	19.249496	0	17.742489	160.29349	74.424538	33.029301	12.949531	30.537619	36.991985	5.3953252	1.8363346	0.23970899	0.12389466	2.6517773	3.1951678	1.7756623	2.728617	0.80558389	1.7559854	0.39811906	0.77794498	0.18423676	0.38342059	0.050205711	0.15781385	0.004379716	0.041431524	0	0.005872347	578.125	357.625	340.375	205.5	271.25	147.375	245	122.375	218.5	102.375	157.125	80.5	79.625	56.375	31.75	33.875	7.228416	0.5	7.1763501	2.0615528	0.5	2	0.70710677	0.5	0.70710677	1.2247449	0.70710677	1.118034	-2.2570698	-2.0988441	-2.2559736	-2.0875463	-2.2545061	-2.0758243	-5.4111814	-6.2950196	-5.3114209	-6.1876097	-5.095974	-6.1370187	1.2020918	1.1453547	230.75	200.375	274.625	241.125	173.75	163.25	66.125	63	24.25	27.625	5.75	10.75	0.5	3	0	0.75	0.089400925	0.22561494	0.023469388	0.091930538	1.1877036	0.5360198	1.0598711	0.51857251	1.0759208	0.59486264	1.2929488	0.69166225	1.5141792	0.69911987	1.8226515	0.63890427	1.5276124	0.4563272	1.2021793	0.59152639	0.81477576	0.087374888	2.2796693	0.36282271	3.7727251	0.68349004	4.1858115	0.96321017	4.3511286	1.2623281	4.5800614	2.3495386	5.3393946	4.7665029	0	5.0637331	1.4401109	1.2199094	407.4339	252.88762	586.75	308.5	831.625	745.25	411	469.75	177.75	230.125	66.125	82.875	24.25	33.25	5.75	11.25	0.5	3	0	0.75	600.875	544.875	136.375	228.625	4	66.875	0	19.875	0	5.625	0	0.5	0	0	282.336	122.127	627	88	48	9	122	40
Azelaic acid	Isonicotinamide	Yes	DB	O=C(O)CCCCCCCC(=O)O	O=C(N)c1ccncc1	3.1718261	3.1545868	-61281.648	-36546.145	-295859.31	-151345.59	-234.25713	-4.5694799	-11.43281	-10.21976	11.43281	10.21976	0.97457999	-0.51112998	29.716688	17.562757	432.55893	287.94858	432.55893	287.94858	0	1	0	1	2	0	3	0	4	2	0	6	29	15	4	1	8	3	13	9	7	5	40.352123	25.583809	1.3914526	1.7055873	9	6	0	0	0	16	6	0	0	2	4	1	0	0	0	2.9234202	2.2906082	-2.6724265	-2.1626735	-0.51587284	-0.64675891	0.44741347	0.70923918	2.6361172	2.1680353	-2.5324523	-2.4582243	-0.47662503	-0.58549821	0.39322752	0.73035002	2.781621	2.1906376	-2.4295337	-1.8471736	-0.30389115	-0.48682365	0.58140266	0.86233366	2.8784723	2.4756575	19.407312	8.1772423	8	1	0.66666669	0.11111111	0	6	28	15	2	1	12	9	8	2	8	1	0.66666669	0.11111111	26	8	0	0	10.104448	6.6902347	7.6606712	4.7422132	5.9497476	3.309401	6.1044478	3.9831276	6.1258979	4.3045306	4.5625687	2.5032139	3.7071068	1.4940169	3.8164966	2.1498299	0	0	0	0	1.011272	1.0528189	0.74349201	0.76294214	10	5	-20.71036	-5.13521	8.9530926	1.8569208	-45.90559	-22.490772	-42.926788	-17.18115	3.00E-05	2.81E-14	-3.05E-05	0	2.64E+11	2.21E+12	-1.2528658	-0.82283026	2.64E+11	2.21E+12	-17.586561	-17.182325	1.786379	5.5511127	14.594814	5.5670547	11.476929	4.6379066	2.9787993	5.3096232	-0.79703099	-0.81688458	-0.44278243	-0.41175073	0.087471008	0.11678357	2.3869991	1.9215317	-0.87297088	-1.3703232	-0.32201064	-0.3335329	0.037794679	0.17726839	2.4921341	1.9581957	-0.53128481	-0.42887276	-0.23408756	-0.22810394	0.20343894	0.23386315	2.5962691	2.2078826	0.027651539	0	4.5423274	3.9632449	9.2556219	6.7784739	3.6405339	2.127924	1.018858	0.26833132	1.1779352	0.27069318	-1.2474104	-1.0127903	0	0	1.9090091	4.2663474	4.8963523	3.4637954	-1.9805794	0.005501278	4.6898322	14	14	9.2571411	1.1007608	1.0346963	5.5267568	0.003288722	13	7.1111112	8.5917158	3.2396693	12	2	11.191	4.2856274	7.296	1.8080455	10.07304	1.0337174	6.2807336	0.86095661	4	3	2	2	0	0	1.686	-0.38299999	-1.29526	-0.37886	2.7168746	2.9759419	-61547.629	-36622.426	-292730.34	-150930.77	-214.44582	-5.90412	-11.48639	-10.00198	11.48639	10.00198	0.85101998	-0.50810999	4.9104071	3.4348791	0	0.036503632	0.2379508	0.97626847	0.7620492	0	6	0	1	8	1	0	0	1.4392362	0.95946878	-1.4392362	-0.95946878	0.18036486	0.26013952	0.23016891	0.38131279	77.118034	35.700371	0	17.061544	0	0	0	17.238026	20.648346	12.949531	29.416998	0	0	0	17.402626	24.509808	26.103939	0	0	0	0	0	0	27.133842	19.249496	15.535081	6.6511192	0.56536013	0.70868194	0.40389928	0.37800288	0.19998664	0.19421594	0.43463987	0.29131806	0.59610075	0.62199712	0.23465322	0.097102135	120.6246	94.50975	86.175491	50.410423	42.668922	25.900616	92.734268	38.850147	127.18337	82.949471	50.065342	12.949531	0.5	0.40000001	1	0.66666669	3.2133288	2.9847274	-57429.277	-32770.703	-290418.31	-145947.98	-220.91299	-6.4352298	-11.38145	-9.9619398	11.38145	9.9619398	0.91485	-0.71767998	3504.5645	545.29352	127.11755	129.75302	3399.6853	415.54047	3482.3262	545.29352	2553.6548	414.22763	731.50269	131.06584	219.407	0	213.35886	133.35989	213.35886	133.35989	5	3	0	0	4.3149986	2.1130478	0	1	0	0.22222222	1.8863	0.1805	0	32.897186	15.490929	22.044313	47.724434	0	50.770454	0	0	27.047791	0	0	0	0	0	69.71508	132.07884	0	0	0	4.7590599	3.27549	47.724434	23.862217	0	16.78553	50.770454	0	0	3.185575	0	32.897186	132.07884	69.71508	15.490929	5.2587838	0	0	3.7645473	1.9654809	0.90374827	1.383481	0.62599725	0	74.599998	55.98	0.5894835	0.7642045	4.5849624	4.1699252	3.2130334	2.1498685	7.0079575	6.0047355	213.35886	133.35989	253.16075	160.07373	186.125	116	234.58328	141.16335	0	19.249496	0	17.742489	110.65946	74.424538	29.416998	12.949531	54.267685	36.991985	1.6502469	1.8363346	0.080604002	0.12389466	2.9587986	3.1951678	2.6615946	2.728617	1.4154072	1.7559854	0.72055495	0.77794498	0.33142298	0.38342059	0.097942583	0.15781385	0.00472792	0.041431524	0	0.005872347	482.125	357.625	277	205.5	203.75	147.375	182.125	122.375	155.375	102.375	127.125	80.5	78.875	56.375	20.25	33.875	0.5	0.5	10.452272	2.0615528	10.416333	2	16.007811	0.5	16.015617	1.2247449	0.5	1.118034	-1.8536423	-2.0988441	-1.8427422	-2.0875463	-1.8128748	-2.0758243	-5.268003	-6.2950196	-5.2607737	-6.1876097	-5.095767	-6.1370187	1.2838272	1.1453547	335.25	200.375	442.375	241.125	269.5	163.25	103.375	63	39.5	27.625	10.5	10.75	0.875	3	0	0.75	0.2	0.22561494	0.057652712	0.091930538	0.54938316	0.5360198	0.5592854	0.51857251	0.57343245	0.59486264	0.64600217	0.69166225	0.7339685	0.69911987	0.89658064	0.63890427	0.67159534	0.4563272	0.41334799	0.59152639	0.26165169	0.087374888	0.52175581	0.36282271	0.91337723	0.68349004	1.0262114	0.96321017	1.0825723	1.2623281	1.2411897	2.3495386	4.0205226	4.7665029	0	5.0637331	1.2750865	1.2199094	389.09125	252.88762	496.125	308.5	1005.375	745.25	634.625	469.75	297.5	230.125	110.875	82.875	40.75	33.25	10.5	11.25	0.875	3	0	0.75	670.125	544.875	192.25	228.625	28	66.875	7.5	19.875	1.25	5.625	0	0.5	0	0	188.22299	122.127	344	88	10	9	50	40
Benzoic acid	Isonicotinamide	Yes	LP	O=C(O)c1ccccc1	O=C(N)c1ccncc1	2.4179432	3.1545868	-37354.219	-36546.145	-151621.02	-151345.59	-67.955673	-4.5694799	-10.08378	-10.21976	10.08378	10.21976	-0.46843001	-0.51112998	17.924759	17.562757	289.05814	287.94858	289.05814	287.94858	1	1	1	1	0	0	0	0	2	2	6	6	15	15	2	1	4	3	9	9	6	5	21.442099	25.583809	1.4294733	1.7055873	7	6	0	0	0	6	6	0	0	2	2	1	0	0	0	2.2906082	2.2906082	-2.1609256	-2.1626735	-0.63632387	-0.64675891	0.6890161	0.70923918	2.1639042	2.1680353	-2.1051879	-2.4582243	-0.54315341	-0.58549821	0.76243216	0.73035002	2.2676179	2.1906376	-1.8467311	-1.8471736	-0.46584502	-0.48682365	0.83215487	0.86233366	2.4730387	2.4756575	7.517242	8.1772423	1	1	0.11111111	0.11111111	6	6	15	15	1	1	9	9	1	2	1	1	0.11111111	0.11111111	8	8	0	0	6.6902347	6.6902347	4.7422132	4.7422132	3.8867514	3.309401	4.6902347	3.9831276	4.3045306	4.3045306	2.5884144	2.5032139	2.1606836	1.4940169	3.1498299	2.1498299	0	0	0	0	1.0251669	1.0528189	0.74922007	0.76294214	5	5	10.974861	-5.13521	3.7383287	1.8569208	-7.2143283	-22.490772	-1.7968237	-17.18115	2.81E-14	2.81E-14	0	0	4.41E+10	2.21E+12	-2.1266143	-0.82283026	4.41E+10	2.21E+12	-9.3024273	-17.182325	3.0067604	5.5511127	10.603499	5.5670547	6.0265961	4.6379066	5.4175043	5.3096232	-0.74657285	-0.81688458	-0.42395213	-0.41175073	0.1107562	0.11678357	1.9421742	1.9215317	-0.85410458	-1.3703232	-0.3109673	-0.3335329	0.18222699	0.17726839	2.0490565	1.9581957	-0.40451828	-0.42887276	-0.22441636	-0.22810394	0.21903294	0.23386315	2.2351949	2.2078826	0	0	2.2947249	3.9632449	4.812336	6.7784739	1.98517	2.127924	1.0787467	0.26833132	1.3375965	0.27069318	-1.5128956	-1.0127903	0	0	4.2130013	4.2663474	3.4272532	3.4637954	-0.99534768	0.005501278	4.669693	14	14	9.2571411	1.0300694	1.0346963	3.2016389	0.003288722	7.1111112	7.1111112	3.2396693	3.2396693	2	2	4.6822257	4.2856274	2.0043066	1.8080455	1.163252	1.0337174	1.0427351	0.86095661	2	3	1	2	0	0	1.5829999	-0.38299999	-1.35428	-0.37886	2.2786722	2.9759419	-37453.254	-36622.426	-151074.63	-150930.77	-65.738998	-5.90412	-9.7634802	-10.00198	9.7634802	10.00198	-0.52048999	-0.50810999	3.4539573	3.4348791	0	0.24081214	0.2379508	0.75918788	0.7620492	6	6	1	1	1	1	0	0	0.86843967	0.95946878	-0.86843967	-0.95946878	0.33535516	0.26013952	0.37710103	0.38131279	2.2085397	35.700371	21.326929	17.061544	0	0	0	17.238026	10.324173	12.949531	14.708499	0	0	0	24.509808	24.509808	36.764713	0	0	0	0	0	0	13.566921	19.249496	7.7675405	6.6511192	0.64653033	0.70868194	0.62975144	0.37800288	0.16263857	0.19421594	0.35346967	0.29131806	0.37024856	0.62199712	0.19083108	0.097102135	84.80999	94.50975	82.608978	50.410423	21.334461	25.900616	46.367134	38.850147	48.568142	82.949471	25.032671	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	2.2523966	2.9847274	-34802.977	-32770.703	-147909.92	-145947.98	-66.16375	-6.4352298	-10.13341	-9.9619398	10.13341	9.9619398	-0.53333998	-0.71767998	546.25262	545.29352	131.54427	129.75302	414.70837	415.54047	546.25262	545.29352	186.17635	414.22763	360.07629	131.06584	0	0	131.17712	133.35989	131.17712	133.35989	3	3	0	0	2.1149399	2.1130478	1	1	0.66666669	0.22222222	1.3848	0.1805	0	32.897186	7.7454643	22.044313	0	0	25.385227	0	27.047791	27.047791	0	0	0	0	88.215919	69.71508	0	0	0	0	3.3401301	3.27549	23.862217	23.862217	0	16.78553	25.385227	0	3.185575	3.185575	0	32.897186	88.215919	69.71508	7.7454643	5.2587838	0	0	2.0357063	1.9654809	1.3603938	1.383481	0	0	37.299999	55.98	0.7642045	0.7642045	4.1699252	4.1699252	2.1498685	2.1498685	6.0047355	6.0047355	131.17712	133.35989	163.00017	160.07373	119.125	116	140.922	141.16335	0	19.249496	0	17.742489	81.251015	74.424538	14.708499	12.949531	27.133842	36.991985	5.1870356	1.8363346	0.24457401	0.12389466	2.9850645	3.1951678	2.1763763	2.728617	1.1845843	1.7559854	0.50616491	0.77794498	0.21275362	0.38342059	0.053081296	0.15781385	0.008875222	0.041431524	0	0.005872347	390.75	357.625	216.25	205.5	162.5	147.375	141.5	122.375	126.375	102.375	99.5	80.5	49.125	56.375	23.375	33.875	6.5192022	0.5	6.5	2.0615528	0.5	2	0.5	0.5	0.70710677	1.2247449	0.5	1.118034	-1.9857337	-2.0988441	-1.9747437	-2.0875463	-1.965909	-2.0758243	-5.3330188	-6.2950196	-5.2645407	-6.1876097	-5.2019258	-6.1370187	1.1461706	1.1453547	178.25	200.375	220.375	241.125	134.625	163.25	47.625	63	16.75	27.625	3.875	10.75	0.75	3	0	0.75	0.10692307	0.22561494	0.027385158	0.091930538	1.2909263	0.5360198	1.1777029	0.51857251	1.3776584	0.59486264	1.7136083	0.69166225	1.8850405	0.69911987	1.8234909	0.63890427	0.69628382	0.4563272	0.45777273	0.59152639	0.63568568	0.087374888	1.9806424	0.36282271	2.8348019	0.68349004	3.443589	0.96321017	3.8107338	1.2623281	4.7928071	2.3495386	5.0870528	4.7665029	0	5.0637331	1.2314278	1.2199094	258.23682	252.88762	318	308.5	629.875	745.25	333.875	469.75	148.875	230.125	51	82.875	17.375	33.25	3.875	11.25	0.75	3	0	0.75	451.625	544.875	113.5	228.625	14.25	66.875	3.375	19.875	0.625	5.625	0	0.5	0	0	122.12299	122.127	88	88	9	9	40	40
Cyclopropanecarboxylic acid	Isonicotinamide	Yes	DB	O=C(O)C1CC1	O=C(N)c1ccncc1	1.8475296	3.1545868	-28488.246	-36546.145	-96951.219	-151345.59	-72.897598	-4.5694799	-11.51363	-10.21976	11.51363	10.21976	0.87568998	-0.51112998	12.644758	17.562757	247.90071	287.94858	247.90071	287.94858	1	1	1	1	0	0	0	0	2	2	0	6	12	15	2	1	4	3	6	9	3	5	17.509775	25.583809	1.4591479	1.7055873	4	6	0	0	0	6	6	0	0	2	2	1	0	0	0	2.1798108	2.2906082	-2.103857	-2.1626735	-0.52650517	-0.64675891	0.54282504	0.70923918	2.7692685	2.1680353	-2.2065072	-2.4582243	-0.46567929	-0.58549821	0.5414995	0.73035002	2.8396504	2.1906376	-1.8865303	-1.8471736	-0.35504577	-0.48682365	0.67050111	0.86233366	2.9980202	2.4756575	7.517242	8.1772423	1	1	0.16666667	0.11111111	0	6	12	15	1	1	6	9	2	2	1	1	0.16666667	0.11111111	11	8	0	0	4.5689139	6.6902347	3.3470256	4.7422132	2.4915638	3.309401	2.5689142	3.9831276	2.8045304	4.3045306	2.0329027	2.5032139	1.6051717	1.4940169	1.6498299	2.1498299	0	0	0	0	0.99670041	1.0528189	0.80145043	0.76294214	3	5	86.339836	-5.13521	78.607887	1.8569208	-8.7197466	-22.490772	-8.7195234	-17.18115	1.39E-06	2.81E-14	0	0	8.36E+10	2.21E+12	-2.6673071	-0.82283026	8.36E+10	2.21E+12	-8.5760851	-17.182325	0.43215165	5.5511127	9.3578777	5.5670547	16.01932	4.6379066	0.000223548	5.3096232	-0.70364869	-0.81688458	-0.42805469	-0.41175073	0.10629492	0.11678357	1.9292973	1.9215317	-0.88226694	-1.3703232	-0.36023095	-0.3335329	0.10811567	0.17726839	1.9638919	1.9581957	-0.46444634	-0.42887276	-0.23977651	-0.22810394	0.20979398	0.23386315	2.1374412	2.2078826	0.20978805	0	2.273221	3.9632449	4.5581918	6.7784739	1.7430649	2.127924	-0.43292245	0.26833132	-0.29219908	0.27069318	-0.1683463	-1.0127903	0	0	0.95451134	4.2663474	2.1360691	3.4637954	-0.99106997	0.005501278	4.9547477	14	14	9.2571411	1.052349	1.0346963	2.8129065	0.003288722	4.1666665	7.1111112	1.25	3.2396693	0.5925926	2	3.4975834	4.2856274	1.0053594	1.8080455	0.45633334	1.0337174	0.58605468	0.86095661	2	3	1	2	0	0	0.27200001	-0.38299999	0.10476	-0.37886	1.8043793	2.9759419	-28615.455	-36622.426	-96517.313	-150930.77	-77.0485	-5.90412	-11.41974	-10.00198	11.41974	10.00198	0.92469001	-0.50810999	2.1305146	3.4348791	0	0.32626653	0.2379508	0.77408051	0.7620492	3	6	1	1	1	1	0	0	0.67688119	0.95946878	-0.67688119	-0.95946878	0.38810492	0.26013952	0.48909512	0.38131279	21.326929	35.700371	0	17.061544	0	0	0	17.238026	10.324173	12.949531	14.708499	0	0	0	17.402626	24.509808	0	0	0	0	0	0	0	13.566921	19.249496	7.7675405	6.6511192	0.45512414	0.70868194	0.45521262	0.37800288	0.25070846	0.19421594	0.54487586	0.29131806	0.54478735	0.62199712	0.2941674	0.097102135	38.729557	94.50975	38.737087	50.410423	21.334461	25.900616	46.367134	38.850147	46.3596	82.949471	25.032671	12.949531	0.33333334	0.40000001	0.5	0.66666669	1.8428638	2.9847274	-26601.746	-32770.703	-94590.156	-145947.98	-72.681236	-6.4352298	-11.34738	-9.9619398	11.34738	9.9619398	0.94775999	-0.71767998	235.23476	545.29352	73.08242	129.75302	173.39101	415.54047	223.99608	545.29352	75.703941	414.22763	93.209534	131.06584	66.321281	0	85.096687	133.35989	85.096687	133.35989	2	3	0	0	1.6530058	2.1130478	1	1	0	0.22222222	0.48100001	0.1805	0	32.897186	7.7454643	22.044313	23.862217	0	25.385227	0	4.4107962	27.047791	0	0	0	0	0	69.71508	37.736813	0	0	0	2.03598	3.27549	23.862217	23.862217	0	16.78553	29.796022	0	0	3.185575	0	32.897186	37.736813	69.71508	7.7454643	5.2587838	0	0	1.5559189	1.9654809	0.94635361	1.383481	0.71265173	0	37.299999	55.98	0.91829586	0.7642045	3.5849626	4.1699252	1.5655962	2.1498685	4.7709422	6.0047355	85.096687	133.35989	107.41775	160.07373	86.375	116	111.60416	141.16335	0	19.249496	0	17.742489	33.825527	74.424538	14.708499	12.949531	27.133842	36.991985	3.7148633	1.8363346	0.14611425	0.12389466	3.046062	3.1951678	1.9969224	2.728617	1.1867414	1.7559854	0.6563257	0.77794498	0.31852841	0.38342059	0.10780579	0.15781385	0.003128502	0.041431524	0	0.005872347	242.125	357.625	135.25	205.5	113.875	147.375	102.5	122.375	87	102.375	55.25	80.5	16	56.375	3.5	33.875	0.5	0.5	0.70710677	2.0615528	0.5	2	0.86602539	0.5	0.5	1.2247449	1.2247449	1.118034	-1.8939614	-2.0988441	-1.8920618	-2.0875463	-1.8272662	-2.0758243	-5.2774892	-6.2950196	-5.1354127	-6.1876097	-5.0828848	-6.1370187	1.1419158	1.1453547	192.125	200.375	222.5	241.125	129.25	163.25	54.5	63	21.5	27.625	6.25	10.75	0.5	3	0	0.75	0.19648738	0.22561494	0.062195122	0.091930538	1.1463915	0.5360198	1.2165612	0.51857251	1.5124989	0.59486264	1.7003803	0.69166225	1.9012035	0.69911987	1.4677576	0.63890427	0.56996077	0.4563272	1.9484094	0.59152639	0.7193228	0.087374888	1.7146953	0.36282271	2.0075655	0.68349004	2.1458375	0.96321017	2.2108579	1.2623281	2.5054646	2.3495386	4.1272573	4.7665029	0	5.0637331	1.136564	1.2199094	217.54164	252.88762	247.25	308.5	511.75	745.25	285.875	469.75	143.5	230.125	58.125	82.875	22.375	33.25	6.375	11.25	0.5	3	0	0.75	319.625	544.875	63.375	228.625	14.25	66.875	3.625	19.875	0.875	5.625	0.125	0.5	0	0	86.089996	122.127	28	88	4	9	28	40
Paracetamol	Isonicotinamide	No	Pa TS	O=C(Nc1ccc(O)cc1)C	O=C(N)c1ccncc1	2.6221473	3.1545868	-46027.703	-36546.145	-211907.94	-151345.59	-59.09457	-4.5694799	-8.4655199	-10.21976	8.4655199	10.21976	0.25455999	-0.51112998	22.785137	17.562757	342.47772	287.94858	342.47772	287.94858	1	1	1	1	0	0	0	0	2	2	6	6	20	15	2	1	4	3	11	9	7	5	31.909237	25.583809	1.5954618	1.7055873	8	6	0	0	0	9	6	0	1	2	2	1	0	0	0	2.2054572	2.2906082	-2.2998581	-2.1626735	-0.61590123	-0.64675891	0.62525588	0.70923918	2.2784643	2.1680353	-2.3489609	-2.4582243	-0.55154735	-0.58549821	0.67019856	0.73035002	2.3865898	2.1906376	-1.9821142	-1.8471736	-0.44730929	-0.48682365	0.78438872	0.86233366	2.5906546	2.4756575	11.456863	8.1772423	1	1	0.090909094	0.11111111	6	6	20	15	1	1	11	9	2	2	2	1	0.18181819	0.11111111	13	8	0	0	8.2675848	6.6902347	6.1648631	4.7422132	4.809401	3.309401	5.5604777	3.9831276	5.1815405	4.3045306	3.2490981	2.5032139	2.3213673	1.4940169	3.2103434	2.1498299	0	0	0	0	1.0283333	1.0528189	0.74203622	0.76294214	7	5	-13.880193	-5.13521	5.5964031	1.8569208	-42.233067	-22.490772	-31.804945	-17.18115	0.000179171	2.81E-14	0	0	2.58E+11	2.21E+12	-3.8982153	-0.82283026	2.58E+11	2.21E+12	-16.360397	-17.182325	3.7313185	5.5511127	10.004702	5.5670547	8.5968523	4.6379066	10.428119	5.3096232	-0.81409049	-0.81688458	-0.45780459	-0.41175073	0.082701199	0.11678357	2.0724747	1.9215317	-0.99736053	-1.3703232	-0.31261334	-0.3335329	0.12389528	0.17726839	2.2220063	1.9581957	-0.46823248	-0.42887276	-0.23143777	-0.22810394	0.20670979	0.23386315	2.373507	2.2078826	0.025435461	0	2.8072677	3.9632449	7.0392466	6.7784739	2.7336121	2.127924	1.0882716	0.26833132	1.0881463	0.27069318	-1.4732229	-1.0127903	0	0	4.4597535	4.2663474	4.2467012	3.4637954	-0.001280073	0.005501278	9.8922091	14	14	9.2571411	1.0098538	1.0346963	0.000763623	0.003288722	9.090909	7.1111112	4.1326532	3.2396693	3.2653062	2	6.1692924	4.2856274	2.6813617	1.8080455	2.0340402	1.0337174	1.5038276	0.86095661	3	3	2	2	0	0	0.889	-0.38299999	-1.23238	-0.37886	3.1528637	2.9759419	-46165.371	-36622.426	-211401.44	-150930.77	-63.83979	-5.90412	-8.8845196	-10.00198	8.8845196	10.00198	0.086259998	-0.50810999	4.2307181	3.4348791	0	0.14663438	0.2379508	0.88946933	0.7620492	6	6	1	1	1	1	0	0	1.091136	0.95946878	-1.091136	-0.95946878	0.20358108	0.26013952	0.32977641	0.38131279	38.243385	35.700371	25.520063	17.061544	0	0	8.6190128	17.238026	23.273705	12.949531	0	0	0	0	49.019615	24.509808	0	0	0	0	0	0	0	13.566921	19.249496	7.9044313	6.6511192	0.73069018	0.70868194	0.42426834	0.37800288	0.12923095	0.19421594	0.26930982	0.29131806	0.57573169	0.62199712	0.14007887	0.097102135	121.40208	94.50975	70.490967	50.410423	21.471352	25.900616	44.745056	38.850147	95.656166	82.949471	23.273705	12.949531	0.42857143	0.40000001	0.75	0.66666669	2.3593779	2.9847274	-42345.938	-32770.703	-206280.09	-145947.98	-64.435822	-6.4352298	-8.5842695	-9.9619398	8.5842695	9.9619398	0.14544	-0.71767998	998.0589	545.29352	143.75471	129.75302	872.00146	415.54047	980.36157	545.29352	158.908	414.22763	746.61365	131.06584	92.537231	0	166.14714	133.35989	166.14714	133.35989	4	3	0	0	2.5695226	2.1130478	1	1	0.72727275	0.22222222	1.3506	0.1805	25.385227	32.897186	23.269535	22.044313	23.862217	0	0	0	0	27.047791	0	0	0	0	70.572739	69.71508	0	0	41.326191	0	4.2410498	3.27549	23.862217	23.862217	25.385227	16.78553	0	0	5.2434282	3.185575	20.767498	32.897186	70.572739	69.71508	5.2587838	5.2587838	33.326015	0	2.6814387	1.9654809	1.2461143	1.383481	0.4276492	0	49.330002	55.98	0.68403846	0.7642045	4.4594316	4.1699252	2.5872664	2.1498685	6.5690522	6.0047355	166.14714	133.35989	203.71646	160.07373	147	116	175.56148	141.16335	13.566921	19.249496	5.6825762	17.742489	107.8005	74.424538	12.949531	12.949531	32.816418	36.991985	1.42339	1.8363346	0.20253021	0.12389466	2.9295132	3.1951678	2.310179	2.728617	1.2408469	1.7559854	0.53220707	0.77794498	0.21274824	0.38342059	0.03194708	0.15781385	0	0.041431524	0	0.005872347	441.375	357.625	257	205.5	191.875	147.375	162.5	122.375	137.25	102.375	101.25	80.5	62	56.375	29.375	33.875	6.5383482	0.5	0.86602539	2.0615528	6.4031243	2	0.5	0.5	0.70710677	1.2247449	0.86602539	1.118034	-2.1081312	-2.0988441	-2.0949643	-2.0875463	-2.0442076	-2.0758243	-4.6884875	-6.2950196	-4.546155	-6.1876097	-4.4195576	-6.1370187	1.1931926	1.1453547	184.875	200.375	225.125	241.125	134.25	163.25	45.25	63	15.5	27.625	2.75	10.75	0	3	0	0.75	0.1009772	0.22561494	0.016923077	0.091930538	0.38018149	0.5360198	0.45126364	0.51857251	0.6897828	0.59486264	0.80959594	0.69166225	0.90600407	0.69911987	0.64773017	0.63890427	0.93258959	0.4563272	1.2423031	0.59152639	0.20847005	0.087374888	0.54942191	0.36282271	0.76547641	0.68349004	0.86720431	0.96321017	0.870175	1.2623281	1.7265495	2.3495386	0	4.7665029	0	5.0637331	1.2569081	1.2199094	303.52258	252.88762	381.5	308.5	744.75	745.25	430.25	469.75	186.5	230.125	61.25	82.875	19.375	33.25	2.75	11.25	0	3	0	0.75	559.875	544.875	205.125	228.625	52.25	66.875	16	19.875	3.875	5.625	0	0.5	0	0	151.16499	122.127	166	88	11	9	50	40
phenylacetic acid	Isonicotinamide	Yes	DB	O=C(O)Cc1ccccc1	O=C(N)c1ccncc1	1.8777074	3.1545868	-40948.223	-36546.145	-180362.34	-151345.59	-75.167183	-4.5694799	-9.7311697	-10.21976	9.7311697	10.21976	0.12933999	-0.51112998	21.018345	17.562757	322.75378	287.94858	322.75378	287.94858	1	1	1	1	0	0	0	0	2	2	6	6	18	15	2	1	4	3	10	9	7	5	25.058651	25.583809	1.3921472	1.7055873	8	6	0	0	0	8	6	0	0	2	2	1	0	0	0	2.1712205	2.2906082	-2.2902071	-2.1626735	-0.57334173	-0.64675891	0.62157416	0.70923918	2.3324616	2.1680353	-2.3189237	-2.4582243	-0.51115608	-0.58549821	0.72193432	0.73035002	2.3587546	2.1906376	-2.0223064	-1.8471736	-0.4279027	-0.48682365	0.76381689	0.86233366	2.5934532	2.4756575	9.7036562	8.1772423	2	1	0.2	0.11111111	6	6	18	15	1	1	10	9	2	2	2	1	0.2	0.11111111	11	8	0	0	7.3973413	6.6902347	5.4493198	4.7422132	4.5938582	3.309401	5.3973413	3.9831276	4.7876935	4.3045306	3.0455213	2.5032139	2.6177905	1.4940169	3.6329932	2.1498299	0	0	0	0	1.003871	1.0528189	0.72640705	0.76294214	6	5	0.70672971	-5.13521	4.729876	1.8569208	-19.763672	-22.490772	-16.666254	-17.18115	0.00014585	2.81E-14	0	0	4.68E+11	2.21E+12	-2.4982708	-0.82283026	4.68E+11	2.21E+12	-11.752954	-17.182325	3.2317297	5.5511127	9.0749302	5.5670547	9.4112329	4.6379066	3.0974169	5.3096232	-0.75554788	-0.81688458	-0.42216799	-0.41175073	0.086499557	0.11678357	2.0656898	1.9215317	-0.88939762	-1.3703232	-0.3243171	-0.3335329	0.14717452	0.17726839	2.1604326	1.9581957	-0.45924628	-0.42887276	-0.22406054	-0.22810394	0.20072894	0.23386315	2.3462136	2.2078826	0.11326244	0	2.2445757	3.9632449	5.3217788	6.7784739	2.4709828	2.127924	1.2818877	0.26833132	1.3912972	0.27069318	-1.5708199	-1.0127903	0	0	4.0194964	4.2663474	3.8556571	3.4637954	-0.99423033	0.005501278	4.7636628	14	14	9.2571411	1.0361339	1.0346963	3.0733142	0.003288722	8.1000004	7.1111112	4	3.2396693	3.1111112	2	5.5951948	4.2856274	2.6337521	1.8080455	1.9686631	1.0337174	1.4736356	0.86095661	2	3	1	2	0	0	1.671	-0.38299999	-1.41575	-0.37886	1.791211	2.9759419	-41063.082	-36622.426	-179625.66	-150930.77	-72.528664	-5.90412	-9.56042	-10.00198	9.56042	10.00198	-0.043260001	-0.50810999	3.9250708	3.4348791	0	0.2450031	0.2379508	0.86384445	0.7620492	6	6	1	1	2	1	0	0	0.93460506	0.95946878	-0.93460506	-0.95946878	0.28241095	0.26013952	0.35418376	0.38131279	8.5307722	35.700371	30.028244	17.061544	0	0	0	17.238026	10.324173	12.949531	14.708499	0	0	0	2.2085397	24.509808	61.274521	0	0	0	0	0	0	13.566921	19.249496	7.7675405	6.6511192	0.68757242	0.70868194	0.57151115	0.37800288	0.14375429	0.19421594	0.31242761	0.29131806	0.42848882	0.62199712	0.16867331	0.097102135	102.04208	94.50975	84.81752	50.410423	21.334461	25.900616	46.367134	38.850147	63.591686	82.949471	25.032671	12.949531	0.5	0.40000001	1	0.66666669	1.7745366	2.9847274	-38252.777	-32770.703	-176641.84	-145947.98	-72.890839	-6.4352298	-9.7976599	-9.9619398	9.7976599	9.9619398	0.034320001	-0.71767998	737.50873	545.29352	171.36557	129.75302	604.20947	415.54047	699.44244	545.29352	236.95851	414.22763	401.45395	131.06584	99.096283	0	148.40921	133.35989	148.40921	133.35989	3	3	0	0	2.32742	2.1130478	1	1	0.60000002	0.22222222	1.31367	0.1805	0	32.897186	7.7454643	22.044313	23.862217	0	25.385227	0	3.185575	27.047791	18.868406	0	0	0	88.215919	69.71508	0	0	0	0	3.7781799	3.27549	23.862217	23.862217	0	16.78553	25.385227	0	3.185575	3.185575	0	32.897186	107.08433	69.71508	7.7454643	5.2587838	0	0	2.1401031	1.9654809	1.2981997	1.383481	0.72024077	0	37.299999	55.98	0.72192812	0.7642045	4.321928	4.1699252	2.4245358	2.1498685	6.2958374	6.0047355	148.40921	133.35989	187.42935	160.07373	135.625	116	162.72157	141.16335	0	19.249496	0	17.742489	97.059509	74.424538	14.708499	12.949531	27.133842	36.991985	4.6928687	1.8363346	0.20329314	0.12389466	2.9034634	3.1951678	2.1576729	2.728617	0.99751115	1.7559854	0.48249298	0.77794498	0.23888551	0.38342059	0.081561692	0.15781385	0.002918209	0.041431524	0	0.005872347	429.125	357.625	238.375	205.5	180.5	147.375	163.5	122.375	145.625	102.375	115.875	80.5	55	56.375	19	33.875	0.5	0.5	0.70710677	2.0615528	0.5	2	1	0.5	0.5	1.2247449	0.5	1.118034	-2.3196263	-2.0988441	-2.3189597	-2.0875463	-2.3041344	-2.0758243	-5.1970835	-6.2950196	-5.1292062	-6.1876097	-5.0991936	-6.1370187	1.1595566	1.1453547	192.875	200.375	231.875	241.125	133.5	163.25	51.625	63	21	27.625	6.375	10.75	0.375	3	0	0.75	0.12049861	0.22561494	0.038990825	0.091930538	1.2619267	0.5360198	1.1798797	0.51857251	1.3127451	0.59486264	1.5637907	0.69166225	1.7876066	0.69911987	1.7080528	0.63890427	1.117664	0.4563272	0.86707133	0.59152639	0.60837513	0.087374888	1.9704818	0.36282271	3.0954971	0.68349004	3.4048965	0.96321017	3.4149778	1.2623281	3.6568975	2.3495386	5.1369557	4.7665029	0	5.0637331	1.2724062	1.2199094	285.48273	252.88762	363.25	308.5	675.375	745.25	349.75	469.75	150.625	230.125	55.625	82.875	21.75	33.25	6.375	11.25	0.375	3	0	0.75	482.5	544.875	117.875	228.625	17.125	66.875	4	19.875	0.75	5.625	0	0.5	0	0	136.14999	122.127	126	88	9	9	44	40
Pimelic acid	Isonicotinamide	Yes	DB	O=C(O)CCCCCC(=O)O	O=C(N)c1ccncc1	5.6141243	3.1545868	-54087.723	-36546.145	-249032.34	-151345.59	-214.0014	-4.5694799	-11.21522	-10.21976	11.21522	10.21976	0.84619999	-0.51112998	23.529516	17.562757	355.90234	287.94858	355.90234	287.94858	0	1	0	1	2	0	3	0	4	2	0	6	23	15	4	1	8	3	11	9	5	5	33.370892	25.583809	1.4509083	1.7055873	7	6	0	0	0	12	6	0	0	2	4	1	0	0	0	2.9224656	2.2906082	-2.6129882	-2.1626735	-0.51599663	-0.64675891	0.44747376	0.70923918	2.6059616	2.1680353	-2.5041676	-2.4582243	-0.47703934	-0.58549821	0.39323181	0.73035002	2.7263839	2.1906376	-2.3801417	-1.8471736	-0.30391979	-0.48682365	0.58149636	0.86233366	2.8388274	2.4756575	15.034484	8.1772423	6	1	0.60000002	0.11111111	0	6	22	15	2	1	10	9	6	2	6	1	0.60000002	0.11111111	20	8	0	0	8.6902342	6.6902347	6.2464576	4.7422132	4.5355339	3.309401	4.6902347	3.9831276	5.1258979	4.3045306	3.5625687	2.5032139	2.7071068	1.4940169	2.8164966	2.1498299	0	0	0	0	1.0598445	1.0528189	0.78398001	0.76294214	8	5	-19.914518	-5.13521	6.9091659	1.8569208	-38.167355	-22.490772	-36.873447	-17.18115	0.000193996	2.81E-14	0	0	3.00E+09	2.21E+12	-4.9418855	-0.82283026	3.00E+09	2.21E+12	-23.791813	-17.182325	1.7619772	5.5511127	9.7160482	5.5670547	8.2875919	4.6379066	1.2939062	5.3096232	-0.78365338	-0.81688458	-0.45564494	-0.41175073	0.087611467	0.11678357	2.2497284	1.9215317	-0.8736636	-1.3703232	-0.34767339	-0.3335329	0.03785703	0.17726839	2.3270669	1.9581957	-0.52867013	-0.42887276	-0.23529914	-0.22810394	0.20380591	0.23386315	2.455806	2.2078826	0.13328408	0	4.5399952	3.9632449	9.113555	6.7784739	3.4953141	2.127924	0.003439111	0.26833132	0.16161667	0.27069318	-0.58805877	-1.0127903	0	0	1.909012	4.2663474	3.9875813	3.4637954	-1.9807074	0.005501278	4.6812687	14	14	9.2571411	1.1002024	1.0346963	5.5423441	0.003288722	11	7.1111112	6.6942148	3.2396693	10	2	9.1894398	4.2856274	5.4815207	1.8080455	8.0428753	1.0337174	4.5792823	0.86095661	4	3	2	2	0	0	0.80199999	-0.38299999	-0.26482001	-0.37886	5.3822293	2.9759419	-54327.402	-36622.426	-243740.3	-150930.77	-199.50612	-5.90412	-11.28402	-10.00198	11.28402	10.00198	0.78899997	-0.50810999	3.9690318	3.4348791	0	0.25861317	0.2379508	0.88403028	0.7620492	0	6	0	1	6	1	0	0	1.3331226	0.95946878	-1.3331226	-0.95946878	0.19472149	0.26013952	0.24848984	0.38131279	60.056488	35.700371	0	17.061544	0	0	0	17.238026	20.648346	12.949531	29.416998	0	0	0	17.402626	24.509808	8.701313	0	0	0	0	0	0	27.133842	19.249496	15.535081	6.6511192	0.48162651	0.70868194	0.38443211	0.37800288	0.23851418	0.19421594	0.51837349	0.29131806	0.61556792	0.62199712	0.2798593	0.097102135	86.160423	94.50975	68.772865	50.410423	42.668922	25.900616	92.734268	38.850147	110.12183	82.949471	50.065342	12.949531	0.5	0.40000001	1	0.66666669	5.3942971	2.9847274	-50529.168	-32770.703	-243477.3	-145947.98	-206.95335	-6.4352298	-11.16966	-9.9619398	11.16966	9.9619398	0.78376001	-0.71767998	1210.7023	545.29352	292.25916	129.75302	999.04395	415.54047	1130.1016	545.29352	205.94328	414.22763	752.69397	131.06584	252.06506	0	178.8947	133.35989	178.8947	133.35989	4	3	0	0	2.7493465	2.1130478	0	1	0	0.22222222	1.1061	0.1805	0	32.897186	15.490929	22.044313	47.724434	0	50.770454	0	0	27.047791	0	0	0	0	0	69.71508	94.342026	0	0	0	3.83566	3.27549	47.724434	23.862217	0	16.78553	50.770454	0	0	3.185575	0	32.897186	94.342026	69.71508	15.490929	5.2587838	0	0	2.2203875	1.9654809	1.343745	1.383481	0.81062114	0	74.599998	55.98	0.64681429	0.7642045	4.321928	4.1699252	2.9078338	2.1498685	6.526093	6.0047355	178.8947	133.35989	204.3024	160.07373	151.125	116	190.39529	141.16335	0	19.249496	0	17.742489	79.042473	74.424538	29.416998	12.949531	54.267685	36.991985	3.7599204	1.8363346	0.066607378	0.12389466	2.9806864	3.1951678	2.4715443	2.728617	1.5676342	1.7559854	0.91976064	0.77794498	0.48387682	0.38342059	0.22862287	0.15781385	0.055724051	0.041431524	0.015220625	0.005872347	325.75	357.625	180.625	205.5	139.375	147.375	122.75	122.375	101.125	102.375	83	80.5	36.25	56.375	7.125	33.875	1.118034	0.5	0.5	2.0615528	0.70710677	2	0.5	0.5	0.70710677	1.2247449	0.5	1.118034	-2.505091	-2.0988441	-2.4939563	-2.0875463	-2.460614	-2.0758243	-7.0136681	-6.2950196	-6.9403124	-6.1876097	-6.8456521	-6.1370187	1.2069527	1.1453547	325.625	200.375	405	241.125	264.75	163.25	120.5	63	51.125	27.625	22.125	10.75	5.75	3	1.125	0.75	0.38206279	0.22561494	0.18126273	0.091930538	1.5737039	0.5360198	1.4243778	0.51857251	1.5220444	0.59486264	1.7264435	0.69166225	1.9522493	0.69911987	2.0656197	0.63890427	1.4143913	0.4563272	0.87220198	0.59152639	0.82517463	0.087374888	1.4859238	0.36282271	1.9891523	0.68349004	2.1276457	0.96321017	2.2550154	1.2623281	2.5771585	2.3495386	4.1975379	4.7665029	4.9030237	5.0637331	1.2657572	1.2199094	318.58398	252.88762	403.25	308.5	843.25	745.25	543	469.75	298.5	230.125	128.25	82.875	53.25	33.25	22.25	11.25	5.75	3	1.125	0.75	517.625	544.875	138	228.625	33.75	66.875	7.75	19.875	2.125	5.625	0.125	0.5	0	0	160.16899	122.127	204	88	8	9	42	40
Propionic acid	Isonicotinamide	Yes	DB	O=C(O)CC	O=C(N)c1ccncc1	1.8531889	3.1545868	-25567.391	-36546.145	-79783.758	-151345.59	-109.01485	-4.5694799	-11.46923	-10.21976	11.46923	10.21976	1.0276999	-0.51112998	10.884758	17.562757	231.95219	287.94858	231.95219	287.94858	1	1	1	1	0	0	0	0	2	2	0	6	11	15	2	1	4	3	5	9	2	5	15.789085	25.583809	1.4353714	1.7055873	3	6	0	0	0	6	6	0	0	2	2	1	0	0	0	2.6693285	2.2906082	-2.3495605	-2.1626735	-0.33723	-0.64675891	0.31112719	0.70923918	2.3916647	2.1680353	-2.3181624	-2.4582243	-0.2794365	-0.58549821	0.30330601	0.73035002	2.4544773	2.1906376	-2.1368117	-1.8471736	-0.16777936	-0.48682365	0.42393002	0.86233366	2.607275	2.4756575	7.517242	8.1772423	1	1	0.25	0.11111111	0	6	10	15	1	1	4	9	3	2	1	1	0.25	0.11111111	9	8	0	0	4.2844572	6.6902347	3.0625687	4.7422132	2.2071068	3.309401	2.284457	3.9831276	2.2700555	4.3045306	1.4883912	2.5032139	1.0606601	1.4940169	1.115355	2.1498299	0	0	0	0	0.98936892	1.0528189	0.76461029	0.76294214	3	5	-11.13887	-5.13521	2.0012672	1.8569208	-20.020538	-22.490772	-19.690332	-17.18115	6.14E-05	2.81E-14	0	0	29438434	2.21E+12	-3.3315966	-0.82283026	29438438	2.21E+12	-8.6559486	-17.182325	0.93021905	5.5511127	4.5254283	5.5670547	5.619915	4.6379066	0.33020559	5.3096232	-0.73384768	-0.81688458	-0.36203444	-0.41175073	0.019231545	0.11678357	1.7418233	1.9215317	-0.87241584	-1.3703232	-0.26847681	-0.3335329	0.01285101	0.17726839	1.7760719	1.9581957	-0.50876606	-0.42887276	-0.17559813	-0.22810394	0.120438	0.23386315	1.9419647	2.2078826	0.22438827	0	2.2736804	3.9632449	4.615222	6.7784739	1.8110875	2.127924	-0.11269251	0.26833132	-0.046348535	0.27069318	-0.079685599	-1.0127903	0	0	0.95450151	4.2663474	1.8515122	3.4637954	-0.98985577	0.005501278	5.0106473	14	14	9.2571411	1.0582994	1.0346963	2.7369025	0.003288722	5	7.1111112	2.25	3.2396693	4	2	4.0214376	4.2856274	1.6858125	1.8080455	2.67325	1.0337174	1.3558779	0.86095661	2	3	1	2	0	0	0.396	-0.38299999	0.20449001	-0.37886	1.7067287	2.9759419	-25695.012	-36622.426	-79641.359	-150930.77	-106.30974	-5.90412	-11.49759	-10.00198	11.49759	10.00198	0.89793998	-0.50810999	1.8725882	3.4348791	0	0.36528856	0.2379508	0.80581939	0.7620492	0	6	0	1	1	1	0	0	0.65272015	0.95946878	-0.65272015	-0.95946878	0.39729658	0.26013952	0.50752872	0.38131279	30.028244	35.700371	0	17.061544	0	0	0	17.238026	10.324173	12.949531	14.708499	0	0	0	0	24.509808	18.747677	0	0	0	0	0	0	13.566921	19.249496	7.7675405	6.6511192	0.51265877	0.70868194	0.42128286	0.37800288	0.22423561	0.19421594	0.48734123	0.29131806	0.57871711	0.62199712	0.26310563	0.097102135	48.775921	94.50975	40.082138	50.410423	21.334461	25.900616	46.367134	38.850147	55.060917	82.949471	25.032671	12.949531	0.33333334	0.40000001	0.5	0.66666669	1.8201365	2.9847274	-23899.525	-32770.703	-78010.656	-145947.98	-106.35299	-6.4352298	-11.33519	-9.9619398	11.33519	9.9619398	0.95297003	-0.71767998	174.6833	545.29352	58.780872	129.75302	129.66945	415.54047	160.91628	545.29352	63.688419	414.22763	45.671169	131.06584	65.323708	0	95.143051	133.35989	95.143051	133.35989	2	3	0	0	1.5356001	2.1130478	0	1	0	0.22222222	0.48100001	0.1805	0	32.897186	7.7454643	22.044313	23.862217	0	25.385227	0	0	27.047791	0	0	0	0	0	69.71508	18.868406	0	33.326015	0	1.79268	3.27549	23.862217	23.862217	0	16.78553	25.385227	0	0	3.185575	0	32.897186	18.868406	69.71508	7.7454643	5.2587838	33.326015	0	1.4929206	1.9654809	0.82531875	1.383481	0.70719111	0	37.299999	55.98	0.90438145	0.7642045	3	4.1699252	1.5219281	2.1498685	4.1971598	6.0047355	95.143051	133.35989	96.884651	160.07373	74.875	116	101.35618	141.16335	0	19.249496	0	17.742489	45.216946	74.424538	14.708499	12.949531	27.133842	36.991985	3.2343917	1.8363346	0.13249059	0.12389466	3.1218104	3.1951678	2.07986	2.728617	1.2854198	1.7559854	0.70607042	0.77794498	0.35506019	0.38342059	0.11901175	0.15781385	0.007444948	0.041431524	0	0.005872347	209.125	357.625	121.375	205.5	100.375	147.375	87.5	122.375	69.75	102.375	36.5	80.5	10.5	56.375	1.5	33.875	0.5	0.5	0.70710677	2.0615528	0.86602539	2	0.70710677	0.5	1.118034	1.2247449	0.5	1.118034	-1.7253104	-2.0988441	-1.7172896	-2.0875463	-1.7169501	-2.0758243	-5.2105527	-6.2950196	-5.1839557	-6.1876097	-5.1043296	-6.1370187	1.127503	1.1453547	197.5	200.375	227.625	241.125	130.375	163.25	53.625	63	23	27.625	6	10.75	0.5	3	0	0.75	0.23412204	0.22561494	0.068571426	0.091930538	1.0519073	0.5360198	1.1448145	0.51857251	1.5176041	0.59486264	1.7823143	0.69166225	1.9132771	0.69911987	0.97820091	0.63890427	0.91399163	0.4563272	3.2711668	0.59152639	0.66230398	0.087374888	1.4049137	0.36282271	1.6305755	0.68349004	1.7258947	0.96321017	1.7396208	1.2623281	2.1241941	2.3495386	3.8848572	4.7665029	0	5.0637331	1.1183574	1.2199094	202.75272	252.88762	226.75	308.5	487.125	745.25	282.875	469.75	143.875	230.125	56.625	82.875	23.5	33.25	6	11.25	0.5	3	0	0.75	289.625	544.875	55.25	228.625	13.5	66.875	3	19.875	0.5	5.625	0	0.5	0	0	74.078995	122.127	18	88	2	9	16	40
Pyrazine-2-carboxylic acid	Isonicotinamide	Yes	DB	O=C(O)c1nccnc1	O=C(N)c1ccncc1	2.0988913	3.1545868	-40344.207	-36546.145	-155990.17	-151345.59	-40.420528	-4.5694799	-10.68805	-10.21976	10.68805	10.21976	-1.17023	-0.51112998	15.271172	17.562757	276.95578	287.94858	276.95578	287.94858	0	1	0	1	1	0	1	0	4	2	6	6	13	15	2	1	6	3	9	9	4	5	24.496077	25.583809	1.8843136	1.7055873	5	6	0	0	0	4	6	0	2	2	2	1	0	0	0	2.2906082	2.2906082	-2.0402689	-2.1626735	-0.61000419	-0.64675891	0.71371728	0.70923918	2.1181526	2.1680353	-2.1101241	-2.4582243	-0.55101347	-0.58549821	0.73905945	0.73035002	2.0740614	2.1906376	-1.7644296	-1.8471736	-0.45043477	-0.48682365	0.82466894	0.86233366	2.3728392	2.4756575	7.9708281	8.1772423	1	1	0.11111111	0.11111111	6	6	13	15	1	1	9	9	1	2	1	1	0.11111111	0.11111111	6	8	0	0	6.6902347	6.6902347	4.4819398	4.7422132	2.7320509	3.309401	3.2760208	3.9831276	4.3045306	4.3045306	2.2979429	2.5032139	0.87200844	1.4940169	1.2415817	2.1498299	0	0	0	0	1.1490648	1.0528189	0.85674715	0.76294214	5	5	56.823799	-5.13521	2.472296	1.8569208	34.371948	-22.490772	40.003777	-17.18115	-2.42E-14	2.81E-14	0	0	6.67E+11	2.21E+12	-2.2102683	-0.82283026	6.67E+11	2.21E+12	-17.17985	-17.182325	6.171875	5.5511127	11.40138	5.5670547	8.1758537	4.6379066	5.6318259	5.3096232	-0.73037618	-0.81688458	-0.48772186	-0.41175073	0.16730216	0.11678357	1.8158604	1.9215317	-0.85560018	-1.3703232	-0.41777161	-0.3335329	0.20590104	0.17726839	1.8029237	1.9581957	-0.40404394	-0.42887276	-0.23748967	-0.22810394	0.26189652	0.23386315	2.075356	2.2078826	0	0	5.7778649	3.9632449	5.237504	6.7784739	2.2168343	2.127924	-0.15404357	0.26833132	0.22170009	0.27069318	-1.0277227	-1.0127903	0	0	4.2113557	4.2663474	3.1821232	3.4637954	-0.9994961	0.005501278	3.7025692	14	14	9.2571411	1.0045544	1.0346963	4.6063318	0.003288722	7.1111112	7.1111112	3.2396693	3.2396693	2	2	4.5283842	4.2856274	1.9279529	1.8080455	1.112716	1.0337174	0.97005677	0.86095661	4	3	1	2	0	0	-0.72547001	-0.38299999	1.0090801	-0.37886	2.1003361	2.9759419	-40452.547	-36622.426	-156074.36	-150930.77	-49.176941	-5.90412	-10.43607	-10.00198	10.43607	10.00198	-1.15482	-0.50810999	3.1185336	3.4348791	0	0.23771255	0.2379508	0.76228744	0.7620492	6	6	1	1	1	1	0	0	1.0900003	0.95946878	-1.0900003	-0.95946878	0.28548527	0.26013952	0.29936427	0.38131279	33.491833	35.700371	29.542074	17.061544	0	0	6.6995511	17.238026	10.324173	12.949531	0	0	14.708499	0	0	24.509808	0	0	0	0	0	5.6825762	0	19.249496	19.249496	7.7675405	6.6511192	0.54707605	0.70868194	0.25653648	0.37800288	0.25653648	0.19421594	0.45292392	0.29131806	0.74346352	0.62199712	0.19638745	0.097102135	69.733452	94.50975	32.699612	50.410423	32.699612	25.900616	57.732285	38.850147	94.766129	82.949471	25.032671	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	2.0606897	2.9847274	-36100.695	-32770.703	-150178.44	-145947.98	-47.54211	-6.4352298	-10.47204	-9.9619398	10.47204	9.9619398	-1.22426	-0.71767998	531.73407	545.29352	126.39986	129.75302	405.3342	415.54047	531.73407	545.29352	199.72884	414.22763	332.00525	131.06584	0	0	127.46574	133.35989	127.46574	133.35989	3	3	0	0	2.0699656	2.1130478	1	1	0.33333334	0.22222222	0.17479999	0.1805	0	32.897186	41.316525	22.044313	0	0	25.385227	0	26.618963	27.047791	0	0	0	0	51.64307	69.71508	0	0	0	0	2.8991301	3.27549	23.862217	23.862217	33.57106	16.78553	25.385227	0	2.7567475	3.185575	0	32.897186	51.64307	69.71508	7.7454643	5.2587838	0	0	2.0640135	1.9654809	1.2074102	1.383481	0	0	63.080002	55.98	0.7642045	0.7642045	4.1699252	4.1699252	2.1498685	2.1498685	6.0047355	6.0047355	127.46574	133.35989	144.84903	160.07373	108	116	131.81161	141.16335	11.365152	19.249496	0	17.742489	67.598068	74.424538	14.708499	12.949531	38.498993	36.991985	1.9162284	1.8363346	0.077265881	0.12389466	3.2207096	3.1951678	2.7134511	2.728617	1.8781011	1.7559854	1.0105826	0.77794498	0.54196292	0.38342059	0.25195679	0.15781385	0.10107654	0.041431524	0.056956496	0.005872347	320.375	357.625	180	205.5	127.625	147.375	107.5	122.375	92	102.375	73.5	80.5	46.125	56.375	28.375	33.875	0.5	0.5	0.5	2.0615528	0.70710677	2	0.5	0.5	0.5	1.2247449	0.70710677	1.118034	-2.2297592	-2.0988441	-2.1829157	-2.0875463	-2.1724632	-2.0758243	-8.6320133	-6.2950196	-8.4668779	-6.1876097	-8.2593575	-6.1370187	1.1549281	1.1453547	261.5	200.375	326.5	241.125	247.75	163.25	106.5	63	48.5	27.625	20.875	10.75	8	3	3.875	0.75	0.38883448	0.22561494	0.19534884	0.091930538	1.1093574	0.5360198	1.0611935	0.51857251	1.241124	0.59486264	1.4798428	0.69166225	1.6356307	0.69911987	1.5625303	0.63890427	0.86462152	0.4563272	0.63631535	0.59152639	0.40262401	0.087374888	0.81892133	0.36282271	0.99190336	0.68349004	0.9245795	0.96321017	0.93781549	1.2623281	2.1946373	2.3495386	3.7188118	4.7665029	3.8683825	5.0637331	1.189694	1.2199094	246.59702	252.88762	293.375	308.5	742.875	745.25	478.75	469.75	265.25	230.125	110.25	82.875	49.625	33.25	21	11.25	8	3	3.875	0.75	481.375	544.875	152.25	228.625	17.5	66.875	3.75	19.875	1.125	5.625	0.125	0.5	0	0	124.099	122.127	88	88	9	9	40	40
Theophylline	Isonicotinamide	Yes	DB	O=C1N(C)C(=O)c2[nH]cnc2N1C	O=C(N)c1ccncc1	3.2514985	3.1545868	-57034.191	-36546.145	-291869.5	-151345.59	4.4604101	-4.5694799	-9.0796299	-10.21976	9.0796299	10.21976	-0.38097	-0.51112998	23.658344	17.562757	347.07523	287.94858	347.07523	287.94858	0	1	0	1	1	0	1	0	4	2	5	6	21	15	2	1	6	3	13	9	3	5	38.587181	25.583809	1.8374848	1.7055873	7	6	0	0	0	8	6	0	4	2	2	1	0	0	0	2.2100117	2.2906082	-2.4476259	-2.1626735	-0.36277857	-0.64675891	0.30488533	0.70923918	2.4684062	2.1680353	-2.6250393	-2.4582243	-0.28730136	-0.58549821	0.44129872	0.73035002	2.3463197	2.1906376	-2.1470768	-1.8471736	-0.11105963	-0.48682365	0.46284249	0.86233366	2.7625461	2.4756575	16.601656	8.1772423	0	1	0	0.11111111	5	6	22	15	2	1	14	9	2	2	0	1	0	0.11111111	15	8	0	0	9.5854216	6.6902347	7.2354875	4.7422132	4.5773501	3.309401	5.0165076	3.9831276	6.1258979	4.3045306	3.7175834	2.5032139	0.5	1.4940169	0.66666669	2.1498299	0	0	0	0	1.1586303	1.0528189	0.83756173	0.76294214	5	5	-17.013618	-5.13521	41.10659	1.8569208	-79.733543	-22.490772	-74.260666	-17.18115	0.000269717	2.81E-14	0	0	7.77E+12	2.21E+12	-2.4464338	-0.82283026	7.77E+12	2.21E+12	-17.739798	-17.182325	8.4609613	5.5511127	11.784807	5.5670547	7.679224	4.6379066	5.4728827	5.3096232	-0.82482213	-0.81688458	-0.43568385	-0.41175073	-0.008805067	0.11678357	2.2662055	1.9215317	-1.0014195	-1.3703232	-0.33122537	-0.3335329	0.053935751	0.17726839	2.2103412	1.9581957	-0.48452434	-0.42887276	-0.15185234	-0.22810394	0.082240485	0.23386315	2.537256	2.2078826	0.033190753	0	5.9372511	3.9632449	8.414875	6.7784739	5.0295877	2.127924	-0.10344886	0.26833132	-0.012784516	0.27069318	-1.4907652	-1.0127903	0	0	5.0601201	4.2663474	4.6988902	3.4637954	0.002534284	0.005501278	11.673314	14	9.5920658	9.2571411	2.0953302	1.0346963	2.077651	0.003288722	9.5510206	7.1111112	3.2925169	3.2396693	1.3333334	2	6.1684279	4.2856274	2.0390365	1.8080455	0.79643035	1.0337174	0.96751153	0.86095661	6	3	1	2	0	0	-0.99400002	-0.38299999	-0.79431999	-0.37886	3.5611713	2.9759419	-57210.117	-36622.426	-291688	-150930.77	-32.080391	-5.90412	-9.2161903	-10.00198	9.2161903	10.00198	-0.40303999	-0.50810999	4.4038234	3.4348791	0	0.4273195	0.2379508	0.57903677	0.7620492	10	6	2	1	0	1	0	0	1.6099945	0.95946878	-1.6099945	-0.95946878	0.20687523	0.26013952	0.21050169	0.38131279	72.069695	35.700371	21.236927	17.061544	10.964937	0	19.809576	17.238026	0	12.949531	12.949531	0	17.440542	0	0	24.509808	0	0	0	0	0	19.249496	0	13.566921	19.249496	0.13689101	6.6511192	0.66203254	0.70868194	0.17582177	0.37800288	0.17582177	0.19421594	0.33796743	0.29131806	0.82417822	0.62199712	0.16214567	0.097102135	124.08113	94.50975	32.953308	50.410423	32.953308	25.900616	63.343384	38.850147	154.47121	82.949471	30.390074	12.949531	0.2	0.40000001	0.25	0.66666669	3.4703879	2.9847274	-50482.875	-32770.703	-281125.97	-145947.98	-48.238838	-6.4352298	-9.1041098	-9.9619398	9.1041098	9.9619398	-0.57255	-0.71767998	1012.8203	545.29352	431.4267	129.75302	584.60223	415.54047	1009.6115	545.29352	572.78198	414.22763	436.76678	131.06584	3.2714293	0	187.42451	133.35989	187.42451	133.35989	4	3	0	0	2.3709836	2.1130478	2	1	0.38461539	0.22222222	0.0515	0.1805	3.1243138	32.897186	29.998583	22.044313	16.78553	0	0	0	26.618963	27.047791	65.794373	0	0	0	16.78553	69.71508	0	0	26.190136	0	4.44802	3.27549	47.724434	23.862217	19.909843	16.78553	19.909843	0	2.7567475	3.185575	2.3279202	32.897186	16.78553	69.71508	10.088739	5.2587838	65.794373	0	2.1369205	1.9654809	1.8370808	1.383481	0.38931119	0	69.300003	55.98	0.64772749	0.7642045	4.8073549	4.1699252	2.1923411	2.1498685	7.1445317	6.0047355	187.42451	133.35989	215.10892	160.07373	155.5	116	184.84155	141.16335	27.133842	19.249496	0	17.742489	74.498474	74.424538	66.371155	12.949531	38.498993	36.991985	1.5729883	1.8363346	0.13312341	0.12389466	2.99105	3.1951678	2.5842466	2.728617	1.83103	1.7559854	0.74686277	0.77794498	0.35070565	0.38342059	0.13414796	0.15781385	0.044843622	0.041431524	0.014973779	0.005872347	424.875	357.625	256.5	205.5	193	147.375	152	122.375	118.125	102.375	98	80.5	69.625	56.375	52.75	33.875	0.5	0.5	0.70710677	2.0615528	0.5	2	0.5	0.5	0.5	1.2247449	1	1.118034	-2.6445005	-2.0988441	-2.6403537	-2.0875463	-2.6319106	-2.0758243	-7.2475901	-6.2950196	-7.0420055	-6.1876097	-6.9782	-6.1370187	1.1794872	1.1453547	245.25	200.375	335.125	241.125	224.875	163.25	84.25	63	33	27.625	12.375	10.75	4.5	3	1.125	0.75	0.19106218	0.22561494	0.081414476	0.091930538	0.45835042	0.5360198	0.43913975	0.51857251	0.45798081	0.59486264	0.62690359	0.69166225	0.90942222	0.69911987	0.94099307	0.63890427	0.78584737	0.4563272	0.4424893	0.59152639	0.14517355	0.087374888	0.17242502	0.36282271	0.35849127	0.68349004	0.75479048	0.96321017	1.5306979	1.2623281	2.766825	2.3495386	4.3230228	4.7665029	4.7871661	5.0637331	1.2849793	1.2199094	306.42514	252.88762	393.75	308.5	841.125	745.25	555.125	469.75	285.25	230.125	95	82.875	36.875	33.25	12.375	11.25	4.5	3	1.125	0.75	595.875	544.875	220	228.625	60.375	66.875	10.75	19.875	3.875	5.625	0	0.5	0	0	180.16699	122.127	211	88	22	9	70	40
Paracetamol	Maleic acid	No	Pa TS	O=C(Nc1ccc(O)cc1)C	O=C(O)/C=C\C(=O)O	2.6221473	2.7231987	-46027.703	-42646.242	-211907.94	-147908.5	-59.09457	-162.71025	-8.4655199	-11.622	8.4655199	11.622	0.25455999	-0.76275998	22.785137	12.915172	342.47772	266.12076	342.47772	266.12076	1	0	1	0	0	2	0	2	2	4	6	0	20	12	2	4	4	8	11	8	7	2	31.909237	19.01955	1.5954618	1.5849625	8	4	0	0	0	9	4	0	1	0	2	4	0	0	0	2.2054572	3.01139	-2.2998581	-2.0091348	-0.61590123	-0.60566598	0.62525588	0.57764304	2.2784643	2.1177361	-2.3489609	-2.1234715	-0.55154735	-0.56604773	0.67019856	0.561396	2.3865898	2.0407834	-1.9821142	-1.7405318	-0.44730929	-0.40947881	0.78438872	0.71113151	2.5906546	2.382458	11.456863	6.2888279	1	2	0.090909094	0.2857143	6	0	20	11	1	3	11	7	2	1	2	2	0.18181819	0.2857143	13	8	0	0	8.2675848	6.5689139	6.1648631	3.8656244	4.809401	2.1547005	5.5604777	2.5689142	5.1815405	3.6258976	3.2490981	1.7661455	2.3213673	0.91068363	3.2103434	1.3164966	0	0	0	0	1.0283333	1.2447399	0.74203622	0.9277361	7	5	-13.880193	-10.46367	5.5964031	5.8937082	-42.233067	-51.785526	-31.804945	-50.140453	0.000179171	0.000234184	0	0	2.58E+11	1.24E+09	-3.8982153	-6.6262279	2.58E+11	1.24E+09	-16.360397	-19.512136	3.7313185	1.2929201	10.004702	28.674879	8.5968523	32.489922	10.428119	1.6450738	-0.81409049	-0.69823492	-0.45780459	-0.49323711	0.082701199	0.14313577	2.0724747	1.6859769	-0.99736053	-0.87643945	-0.31261334	-0.45795456	0.12389528	0.10976067	2.2220063	1.6225802	-0.46823248	-0.40565348	-0.23143777	-0.25004312	0.20670979	0.24794392	2.373507	1.9330758	0.025435461	0.14836128	2.8072677	4.4198661	7.0392466	7.8035707	2.7336121	2.0023739	1.0882716	-0.62778115	1.0881463	-0.20034125	-1.4732229	-0.27674231	0	0	4.4597535	3.0383604	4.2467012	2.6062317	-0.001280073	-1.9896269	9.8922091	3.8796387	14	14	1.0098538	1.0594369	0.000763623	7.0078869	9.090909	8	4.1326532	3.9375	3.2653062	7.1999998	6.1692924	5.4933701	2.6813617	2.5346303	2.0340402	4.3750858	1.5038276	1.7404579	3	4	2	2	0	0	0.889	-0.056000002	-1.23238	-0.088040002	3.1528637	2.8505776	-46165.371	-42829.023	-211401.44	-146923.63	-63.83979	-164.36095	-8.8845196	-11.32461	8.8845196	11.32461	0.086259998	-0.4032	4.2307181	2.4818311	0	0.14663438	0.37207538	0.88946933	0.96754718	6	1	1	0	1	2	0	0	1.091136	1.1760144	-1.091136	-1.1760144	0.20358108	0.24165575	0.32977641	0.27884647	38.243385	24.509808	25.520063	8.5307722	0	0	8.6190128	0	23.273705	20.648346	0	29.416998	0	0	49.019615	0	0	0	0	0	0	0	0	13.566921	27.133842	7.9044313	15.535081	0.73069018	0.26269624	0.42426834	0.33924845	0.12923095	0.33924845	0.26930982	0.73730373	0.57573169	0.66075152	0.14007887	0.39805529	121.40208	33.040581	70.490967	42.668922	21.471352	42.668922	44.745056	92.734268	95.656166	83.105927	23.273705	50.065342	0.42857143	0.40000001	0.75	0.66666669	2.3593779	2.8167887	-42345.938	-39447.578	-206280.09	-144072.03	-64.435822	-161.74969	-8.5842695	-11.47064	8.5842695	11.47064	0.14544	-0.72680998	998.0589	418.47797	143.75471	133.10295	872.00146	346.1218	980.36157	357.73117	158.908	134.59837	746.61365	220.5448	92.537231	63.334785	166.14714	125.77485	166.14714	125.77485	4	3	0	0	2.5695226	1.8987709	1	0	0.72727275	0	1.3506	-0.28819999	25.385227	0	23.269535	15.490929	23.862217	47.724434	0	50.770454	0	0	0	0	0	0	70.572739	35.286369	0	0	41.326191	0	4.2410498	2.44116	23.862217	47.724434	25.385227	0	0	50.770454	5.2434282	0	20.767498	0	70.572739	35.286369	5.2587838	15.490929	33.326015	0	2.6814387	1.6721318	1.2461143	1.1964595	0.4276492	0.64406657	49.330002	74.599998	0.68403846	0.75787848	4.4594316	3.8073549	2.5872664	2.2623148	6.5690522	5.6119804	166.14714	125.77485	203.71646	125.11316	147	93.25	175.56148	121.73491	13.566921	0	5.6825762	0	107.8005	31.616989	12.949531	29.416998	32.816418	54.267685	1.42339	2.3146245	0.20253021	0.042296134	2.9295132	3.2438476	2.310179	2.7665446	1.2408469	1.9203681	0.53220707	1.2226467	0.21274824	0.70667839	0.03194708	0.32171771	0	0.07714361	0	0.017725756	441.375	205.75	257	111	191.875	82	162.5	69.375	137.25	55.125	101.25	43.625	62	15.875	29.375	1.75	6.5383482	7.2456884	0.86602539	7.1763501	6.4031243	0.70710677	0.5	0.70710677	0.70710677	1.2247449	0.86602539	0.70710677	-2.1081312	-1.7033405	-2.0949643	-1.6499028	-2.0442076	-1.6478089	-4.6884875	-6.7091327	-4.546155	-6.6769662	-4.4195576	-6.6558499	1.1931926	1.1652008	184.875	267.75	225.125	349.25	134.25	251.125	45.25	120.375	15.5	56	2.75	22.5	0	5.125	0	0.875	0.1009772	0.70731705	0.016923077	0.32432431	0.38018149	1.3509612	0.45126364	1.2039012	0.6897828	1.3786821	0.80959594	1.542799	0.90600407	1.8221059	0.64773017	1.9215558	0.93258959	1.6153752	1.2423031	2.2285838	0.20847005	0.37515631	0.54942191	0.7143901	0.76547641	0.93674666	0.86720431	1.066237	0.870175	0.95205158	1.7265495	1.2844774	0	2.3697951	0	3.3953521	1.2569081	1.1461308	303.52258	235.02989	381.5	269.375	744.75	697.625	430.25	480.625	186.5	280.5	61.25	128.625	19.375	58	2.75	22.5	0	5.125	0	0.875	559.875	429.875	205.125	131.375	52.25	29.375	16	8.25	3.875	2	0	0	0	0	151.16499	116.072	166	74	11	5	50	30
Paracetamol	Malic acid	No	Pa TS	O=C(Nc1ccc(O)cc1)C	O=C(O)C(O)CC(=O)O	2.6221473	1.5393573	-46027.703	-50700.617	-211907.94	-193291.72	-59.09457	-238.26286	-8.4655199	-11.52555	8.4655199	11.52555	0.25455999	0.55717999	22.785137	15.050758	342.47772	285.18698	342.47772	285.18698	1	0	1	0	0	2	0	3	2	5	6	0	20	15	2	5	4	10	11	9	7	2	31.909237	23.483944	1.5954618	1.5655962	8	4	0	0	0	9	6	0	1	0	2	5	0	0	0	2.2054572	3.41747	-2.2998581	-2.3750038	-0.61590123	-0.57109618	0.62525588	0.55431527	2.2784643	2.5229843	-2.3489609	-2.5496554	-0.55154735	-0.58060384	0.67019856	0.45514345	2.3865898	2.3725088	-1.9821142	-2.1868501	-0.44730929	-0.38293737	0.78438872	0.67162937	2.5906546	2.7025621	11.456863	8.4752417	1	3	0.090909094	0.375	6	0	20	14	1	2	11	8	2	4	2	3	0.18181819	0.375	13	12	0	0	8.2675848	7.4391575	6.1648631	4.4425945	4.809401	2.284457	5.5604777	2.4391575	5.1815405	4.036581	3.2490981	2.1641376	2.3213673	1.0504768	3.2103434	1.1498299	0	1	0	1	1.0283333	1.2892981	0.74203622	0.96094167	7	5	-13.880193	-7.3393712	5.5964031	5.6087723	-42.233067	-34.827438	-31.804945	-34.088264	0.000179171	7.55E-05	0	0	2.58E+11	1.39E+09	-3.8982153	-4.1429849	2.58E+11	1.39E+09	-16.360397	-20.837627	3.7313185	1.744642	10.004702	13.40046	8.5968523	19.395401	10.428119	0.73917544	-0.81409049	-0.75970745	-0.45780459	-0.49458456	0.082701199	0.14522955	2.0724747	1.9724836	-0.99736053	-0.93471968	-0.31261334	-0.49180147	0.12389528	0.038335163	2.2220063	1.8352696	-0.46823248	-0.50201374	-0.23143777	-0.25396827	0.20670979	0.23831475	2.373507	2.1572213	0.025435461	0.24445905	2.8072677	5.4944606	7.0392466	10.278439	2.7336121	2.571224	1.0882716	-1.4709896	1.0881463	-1.2413918	-1.4732229	0.45312041	0	0	4.4597535	1.9093009	4.2467012	2.8045599	-0.001280073	-1.9946911	9.8922091	3.7752619	14	14	1.0098538	1.0366744	0.000763623	7.5503111	9.090909	9	4.1326532	3.9200001	3.2653062	4.5	6.1692924	7.1872501	2.6813617	3.03104	2.0340402	3.3716249	1.5038276	2.4205379	3	5	2	3	0	0	0.889	-1.1849999	-1.23238	0.73839998	3.1528637	1.3778665	-46165.371	-50938.016	-211401.44	-194137.05	-63.83979	-230.22131	-8.8845196	-11.47347	8.8845196	11.47347	0.086259998	0.51165998	4.2307181	2.6438894	0	0.14663438	0.45371258	0.88946933	0.84437102	6	0	1	0	1	3	0	0	1.091136	1.5691146	-1.091136	-1.5691146	0.20358108	0.1841308	0.32977641	0.2429779	38.243385	8.5307722	25.520063	12.9667	0	4.9049287	8.6190128	0	23.273705	30.972517	0	29.416998	0	0	49.019615	0	0	0	0	0	0	0	0	13.566921	27.133842	7.9044313	23.30262	0.73069018	0.19239752	0.42426834	0.36753666	0.12923095	0.36753666	0.26930982	0.80760247	0.57573169	0.63246334	0.14007887	0.4400658	121.40208	26.402401	70.490967	50.436462	21.471352	50.436462	44.745056	110.82598	95.656166	86.791916	23.273705	60.389515	0.42857143	0.40000001	0.75	0.66666669	2.3593779	1.5492615	-42345.938	-46954.199	-206280.09	-189909.34	-64.435822	-229.24678	-8.5842695	-11.45342	8.5842695	11.45342	0.14544	0.50256002	998.0589	560.20123	143.75471	221.202	872.00146	411.66272	980.36157	487.53772	158.908	241.19333	746.61365	86.162277	92.537231	232.8456	166.14714	137.22838	166.14714	137.22838	4	3	0	0	2.5695226	2.0439897	1	0	0.72727275	0	1.3506	-1.0934	25.385227	25.385227	23.269535	15.490929	23.862217	54.193081	0	50.770454	0	0	0	0	0	0	70.572739	0	0	18.868406	41.326191	0	4.2410498	2.58954	23.862217	47.724434	25.385227	25.385227	0	50.770454	5.2434282	6.4686494	20.767498	0	70.572739	18.868406	5.2587838	15.490929	33.326015	0	2.6814387	1.60786	1.2461143	1.259228	0.4276492	0.79497099	49.330002	94.830002	0.68403846	0.71696228	4.4594316	4	2.5872664	2.2607846	6.5690522	5.9966536	166.14714	137.22838	203.71646	139.53708	147	104	175.56148	139.07541	13.566921	0	5.6825762	0	107.8005	24.267014	12.949531	29.416998	32.816418	67.834602	1.42339	1.0430367	0.20253021	0.021743516	2.9295132	3.2906959	2.310179	2.9932897	1.2408469	2.3966596	0.53220707	1.5454051	0.21274824	0.83472466	0.03194708	0.3535319	0	0.087564424	0	0.027780995	441.375	143.5	257	77.625	191.875	53.5	162.5	36.75	137.25	25.125	101.25	16.25	62	8.375	29.375	2.375	6.5383482	0.86602539	0.86602539	0.5	6.4031243	0.70710677	0.5	0.5	0.70710677	1.118034	0.86602539	0.70710677	-2.1081312	-1.9718407	-2.0949643	-1.7751547	-2.0442076	-1.7277142	-4.6884875	-7.1821656	-4.546155	-7.0984507	-4.4195576	-7.0223408	1.1931926	1.1777283	184.875	326.625	225.125	437.375	134.25	328.5	45.25	157	15.5	69.125	2.75	25.5	0	6.75	0	1.875	0.1009772	1.3387851	0.016923077	0.70068026	0.38018149	1.143117	0.45126364	1.0764155	0.6897828	1.0433309	0.80959594	1.2477521	0.90600407	1.5378264	0.64773017	2.1036892	0.93258959	2.7932026	1.2423031	1.7735959	0.20847005	0.33276126	0.54942191	0.37042975	0.76547641	0.39267737	0.86720431	0.26916856	0.870175	0.19140676	1.7265495	0.8138063	0	2.5497499	0	3.5384538	1.2569081	1.1669935	303.52258	251.60809	381.5	293.625	744.75	794.625	430.25	603.375	186.5	373.625	61.25	169.25	19.375	71.625	2.75	25.75	0	6.75	0	1.875	559.875	468	205.125	166	52.25	45.125	16	12.25	3.875	2.5	0	0.25	0	0	151.16499	134.08699	166	96	11	8	50	36
Paracetamol	Malonic acid	No	Pa TS	O=C(Nc1ccc(O)cc1)C	O=C(O)CC(=O)O	2.6221473	1.2689862	-46027.703	-39714.973	-211907.94	-129520.61	-59.09457	-188.41377	-8.4655199	-11.91314	8.4655199	11.91314	0.25455999	0.24281999	22.785137	11.155172	342.47772	245.35732	342.47772	245.35732	1	0	1	0	0	2	0	2	2	4	6	0	20	11	2	4	4	8	11	7	7	1	31.909237	17.298861	1.5954618	1.5726236	8	3	0	0	0	9	4	0	1	0	2	4	0	0	0	2.2054572	3.0375342	-2.2998581	-2.16061	-0.61590123	-0.53083003	0.62525588	0.48023891	2.2784643	2.3606646	-2.3489609	-2.3243861	-0.55154735	-0.50599307	0.67019856	0.40932727	2.3865898	2.2193244	-1.9821142	-1.9712886	-0.44730929	-0.31739259	0.78438872	0.6098839	2.5906546	2.5444422	11.456863	6.2888279	1	2	0.090909094	0.33333334	6	0	20	10	1	2	11	6	2	2	2	2	0.18181819	0.33333334	13	8	0	0	8.2675848	5.8618073	6.1648631	3.4180305	4.809401	1.7071068	5.5604777	1.8618073	5.1815405	3.1258976	3.2490981	1.5625687	2.3213673	0.70710677	3.2103434	0.81649661	0	0	0	0	1.0283333	1.2967103	0.74203622	0.97631305	7	4	-13.880193	-50.255436	5.5964031	3.6557622	-42.233067	-77.196297	-31.804945	-77.066574	0.000179171	1.30E-05	0	0	2.58E+11	4.59E+09	-3.8982153	-4.0062556	2.58E+11	4.59E+09	-16.360397	-17.707176	3.7313185	1.6557921	10.004702	13.612113	8.5968523	21.499571	10.428119	0.12972511	-0.81409049	-0.70660466	-0.45780459	-0.48965633	0.082701199	0.12013431	2.0724747	1.7331414	-0.99736053	-0.87762904	-0.31261334	-0.46636668	0.12389528	0.043460492	2.2220063	1.6079042	-0.46823248	-0.45086607	-0.23143777	-0.24348547	0.20670979	0.22437674	2.373507	1.9254708	0.025435461	0.2545504	2.8072677	4.2460394	7.0392466	8.0444756	2.7336121	2.0263395	1.0882716	-1.131312	1.0881463	-0.79350692	-1.4732229	0.2328601	0	0	4.4597535	1.9093734	4.2467012	2.1700871	-0.001280073	-1.9918512	9.8922091	3.1410925	14	11.371408	1.0098538	1.0484535	0.000763623	8.1648455	9.090909	7	4.1326532	3.0612245	3.2653062	6	6.1692924	5.184	2.6813617	2.1335511	2.0340402	3.9015	1.5038276	1.5800469	3	4	2	2	0	0	0.889	-0.61199999	-1.23238	0.53586	3.1528637	0.84115636	-46165.371	-39899.691	-211401.44	-129463.15	-63.83979	-184.73048	-8.8845196	-11.78956	8.8845196	11.78956	0.086259998	0.30978	4.2307181	2.0533721	0	0.14663438	0.32718304	0.88946933	0.80644768	6	0	1	0	1	2	0	0	1.091136	1.1910174	-1.091136	-1.1910174	0.20358108	0.22605932	0.32977641	0.27782091	38.243385	8.5307722	25.520063	0	0	8.701313	8.6190128	0	23.273705	20.648346	0	29.416998	0	0	49.019615	0	0	0	0	0	0	0	0	13.566921	27.133842	7.9044313	15.535081	0.73069018	0.15670325	0.42426834	0.38801798	0.12923095	0.38801798	0.26930982	0.84329677	0.57573169	0.61198199	0.14007887	0.45527875	121.40208	17.232086	70.490967	42.668922	21.471352	42.668922	44.745056	92.734268	95.656166	67.297432	23.273705	50.065342	0.42857143	0.5	0.75	1	2.3593779	1.1374748	-42345.938	-36735.84	-206280.09	-126493.36	-64.435822	-185.92688	-8.5842695	-11.69015	8.5842695	11.69015	0.14544	0.26894	998.0589	345.87677	143.75471	106.07742	872.00146	261.46185	980.36157	324.21429	158.908	166.33391	746.61365	96.118111	92.537231	83.424767	166.14714	109.96635	166.14714	109.96635	4	2	0	0	2.5695226	1.8231261	1	0	0.72727275	0	1.3506	-0.45429999	25.385227	0	23.269535	15.490929	23.862217	47.724434	0	50.770454	0	0	0	0	0	0	70.572739	0	0	18.868406	41.326191	0	4.2410498	1.98886	23.862217	47.724434	25.385227	0	0	50.770454	5.2434282	0	20.767498	0	70.572739	18.868406	5.2587838	15.490929	33.326015	0	2.6814387	1.629336	1.2461143	0.83002102	0.4276492	0.82204866	49.330002	74.599998	0.68403846	0.80309099	4.4594316	3.5849626	2.5872664	1.956067	6.5690522	5.2303886	166.14714	109.96635	203.71646	106.58569	147	80.25	175.56148	110.59748	13.566921	0	5.6825762	0	107.8005	15.808495	12.949531	29.416998	32.816418	54.267685	1.42339	0.92909521	0.20253021	0.041145988	2.9295132	3.3050816	2.310179	2.900178	1.2408469	2.0393646	0.53220707	1.2307571	0.21274824	0.71247065	0.03194708	0.38401473	0	0.16017027	0	0.079496033	441.375	191.625	257	104.125	191.875	73.75	162.5	62.25	137.25	49.625	101.25	40.625	62	21	29.375	6	6.5383482	0.5	0.86602539	0.5	6.4031243	1	0.5	6.8007355	0.70710677	0.5	0.86602539	6.8190908	-2.1081312	-2.0839128	-2.0949643	-2.0804048	-2.0442076	-2.0238416	-4.6884875	-8.3950958	-4.546155	-8.1424723	-4.4195576	-8.1106319	1.1931926	1.15456	184.875	270.125	225.125	344.25	134.25	241.625	45.25	114.75	15.5	58.75	2.75	28.375	0	11.375	0	5.125	0.1009772	0.82033896	0.016923077	0.45783132	0.38018149	0.67591465	0.45126364	0.56394631	0.6897828	0.54424459	0.80959594	0.70598191	0.90600407	0.95978814	0.64773017	1.0092148	0.93258959	0.71407312	1.2423031	1.7469132	0.20847005	0.29791325	0.54942191	0.47382259	0.76547641	0.56629837	0.86720431	0.47291258	0.870175	0.3872616	1.7265495	0.20386687	0	0.2519072	0	0.51596683	1.2569081	1.1237378	303.52258	219.80215	381.5	247	744.75	664.625	430.25	462.125	186.5	270.375	61.25	122.125	19.375	60.5	2.75	28.5	0	11.375	0	5.125	559.875	394.5	205.125	117.875	52.25	28.75	16	7.375	3.875	1.75	0	0.125	0	0	151.16499	104.061	166	48	11	4	50	26
Paracetamol	Melamine	No	Pa TS	O=C(Nc1ccc(O)cc1)C	Nc1nc(N)nc(N)n1	2.6221473	0.7511844	-46027.703	-39379.855	-211907.94	-165527.05	-59.09457	64.370117	-8.4655199	-9.5423098	8.4655199	9.5423098	0.25455999	0.49237001	22.785137	15.880758	342.47772	292.01462	342.47772	292.01462	1	1	1	0	0	0	0	1	2	3	6	6	20	15	2	3	4	6	11	9	7	0	31.909237	22.828922	1.5954618	1.5219281	8	3	0	0	0	9	6	0	1	6	2	0	0	0	0	2.2054572	2.4033213	-2.2998581	-2.1510963	-0.61590123	-0.67701417	0.62525588	0.65195948	2.2784643	2.1030195	-2.3489609	-2.4134581	-0.55154735	-0.73644453	0.67019856	0.69835293	2.3865898	2.0705743	-1.9821142	-1.8282225	-0.44730929	-0.39143893	0.78438872	0.88700598	2.5906546	2.4126093	11.456863	8.5392418	1	0	0.090909094	0	6	6	20	15	1	0	11	9	2	2	2	0	0.18181819	0	13	9	0	0	8.2675848	6.8533711	6.1648631	4.5736914	4.809401	1.5	5.5604777	1.7320508	5.1815405	4.1815405	3.2490981	2.2076662	2.3213673	0	3.2103434	0	0	0	0	0	1.0283333	1.162424	0.74203622	0.86588871	7	4	-13.880193	-225.43564	5.5964031	1.151528	-42.233067	-253.752	-31.804945	-249.82021	0.000179171	4.54E-15	0	0	2.58E+11	4.17E+10	-3.8982153	0.91397935	2.58E+11	4.17E+10	-16.360397	-16.266081	3.7313185	8.1598806	10.004702	20.141422	8.5968523	15.073166	10.428119	3.9317887	-0.81409049	-0.76603639	-0.45780459	-0.5618543	0.082701199	0.10455568	2.0724747	1.847701	-0.99736053	-1.3405108	-0.31261334	-0.63605601	0.12389528	0.23217617	2.2220063	1.8528662	-0.46823248	-0.41105852	-0.23143777	-0.23164465	0.20670979	0.30417177	2.373507	2.1348441	0.025435461	0	2.8072677	8.7879457	7.0392466	11.53808	2.7336121	0	1.0882716	-2.8893604	1.0881463	-2.8893604	-1.4732229	0.63776493	0	0	4.4597535	3.8788273	4.2467012	3.3660631	-0.001280073	0	9.8922091	14	14	14	1.0098538	1	0.000763623	0	9.090909	7.1111112	4.1326532	2.7222223	3.2653062	2	6.1692924	4.0693736	2.6813617	1.4300345	2.0340402	0.96415818	1.5038276	0.64659393	3	6	2	6	0	1	0.889	-2.441	-1.23238	-1.4180599	3.1528637	1.1845362	-46165.371	-39493.34	-211401.44	-166743.09	-63.83979	21.547991	-8.8845196	-10.14566	8.8845196	10.14566	0.086259998	0.068700001	4.2307181	2.891067	1	0.14663438	0.49979153	0.88946933	0.5002085	6	6	1	1	1	0	0	1	1.091136	1.3734393	-1.091136	-1.3734393	0.20358108	0.14868568	0.32977641	0.19688071	38.243385	0	25.520063	0	0	51.714077	8.6190128	0	23.273705	47.044724	0	0	0	0	49.019615	0	0	0	0	0	17.047728	0	0	13.566921	19.953358	7.9044313	0	0.73069018	0.50649577	0.42426834	0.27254802	0.12923095	0.14697535	0.26930982	0.49350426	0.57573169	0.72745198	0.14007887	0.34652889	121.40208	68.761803	70.490967	37.001087	21.471352	19.953358	44.745056	66.998077	95.656166	98.758804	23.273705	47.044724	0.42857143	0.25	0.75	0.33333334	2.3593779	0.82798672	-42345.938	-32790.434	-206280.09	-156640.56	-64.435822	24.789909	-8.5842695	-9.2181902	8.5842695	9.2181902	0.14544	0.026939999	998.0589	523.38757	143.75471	261.58469	872.00146	261.80289	980.36157	523.38757	158.908	261.58472	746.61365	261.80286	92.537231	0	166.14714	135.75989	166.14714	135.75989	4	3	0	0	2.5695226	2.0371103	1	1	0.72727275	0.66666669	1.3506	-1.3818001	25.385227	98.691559	23.269535	50.35659	23.862217	0	0	0	0	0	0	0	0	0	70.572739	0	0	0	41.326191	5.6972785	4.2410498	3.3064201	23.862217	0	25.385227	50.35659	0	0	5.2434282	0	20.767498	5.6972785	70.572739	98.691559	5.2587838	0	33.326015	0	2.6814387	1.8287014	1.2461143	1.8244159	0.4276492	0	49.330002	116.73	0.68403846	0.7642045	4.4594316	4.1699252	2.5872664	1.9591479	6.5690522	6.0257225	166.14714	135.75989	203.71646	145.65729	147	108.5	175.56148	142.62601	13.566921	17.047728	5.6825762	53.22747	107.8005	0	12.949531	47.044724	32.816418	70.2752	1.42339	0.082795821	0.20253021	0.050884537	2.9295132	3.3505182	2.310179	3.0578492	1.2408469	2.3387749	0.53220707	1.2875952	0.21274824	0.8855328	0.03194708	0.58690351	0	0.36429363	0	0.17862041	441.375	315.875	257	185.25	191.875	131.625	162.5	106	137.25	85.625	101.25	72.25	62	58.125	29.375	36.25	6.5383482	0.5	0.86602539	0.5	6.4031243	0.70710677	0.5	7.0710678	0.70710677	0.5	0.86602539	7.0887237	-2.1081312	-2.5666945	-2.0949643	-2.5199873	-2.0442076	-2.500298	-4.6884875	-7.2852664	-4.546155	-7.1891203	-4.4195576	-7.1832895	1.1931926	1.1707969	184.875	96.375	225.125	110.375	134.25	136.25	45.25	94.375	15.5	73.375	2.75	53.5	0	28.5	0	12.125	0.1009772	0.74643874	0.016923077	0.5389151	0.38018149	0.03778461	0.45126364	0.080983147	0.6897828	0.073754266	0.80959594	0.16059235	0.90600407	0.19044177	0.64773017	0.4252196	0.93258959	0.48814297	1.2423031	0.26079541	0.20847005	0.021674061	0.54942191	0.019830886	0.76547641	0.033868428	0.86720431	0.03963488	0.870175	0.044541046	1.7265495	0.089790963	0	0.10221995	0	0.11064832	1.2569081	1.1801988	303.52258	252.81758	381.5	298.375	744.75	873.625	430.25	620.625	186.5	376.75	61.25	174.75	19.375	98.25	2.75	57.125	0	28.5	0	12.125	559.875	777.25	205.125	510.25	52.25	240.5	16	80.375	3.875	24.875	0	3.625	0	0	151.16499	126.123	166	84	11	9	50	42
Benzoic acid	N-(Pyridin-2-yl)adamantane-1-carboxamide	Yes	DB	O=C(O)c1ccccc1	O=C(Nc1ncccc1)C12CC3CC(C1)CC(C2)C3	2.4179432	4.2157369	-37354.219	-70546.18	-151621.02	-504326.72	-67.955673	-26.15167	-10.08378	-8.9837904	10.08378	8.9837904	-0.46843001	0.11036	17.924759	44.49786	289.05814	475.73642	289.05814	475.73642	1	0	1	0	0	1	0	1	2	2	6	6	15	39	2	1	4	3	9	19	6	14	21.442099	53.692123	1.4294733	1.3767211	7	16	0	0	0	6	20	0	0	2	2	1	0	0	0	2.2906082	1.4528108	-2.1609256	-2.989825	-0.63632387	-0.56940895	0.6890161	0.62254965	2.1639042	2.9545615	-2.1051879	-2.9026544	-0.54315341	-0.48014063	0.76243216	0.69181752	2.2676179	3.0480499	-1.8467311	-2.7394447	-0.46584502	-0.43480673	0.83215487	0.75186223	2.4730387	3.2055385	7.517242	24.802139	1	2	0.11111111	0.090909094	6	6	15	42	1	1	9	22	1	2	1	3	0.11111111	0.13636364	8	35	0	0	6.6902347	12.872033	4.7422132	11.139554	3.8867514	9.7840929	4.6902347	10.457819	4.3045306	9.2339134	2.5884144	7.4594998	2.1606836	6.2735701	3.1498299	6.931818	0	0	0	0	1.0251669	0.99553007	0.74922007	0.70368898	5	9	10.974861	27.67804	3.7383287	5.3053255	-7.2143283	-24.344086	-1.7968237	8.3876047	2.81E-14	0.000394051	0	0	4.41E+10	5.74E+09	-2.1266143	-1.3636476	4.41E+10	5.74E+09	-9.3024273	-19.691401	3.0067604	5.315609	10.603499	34.329613	6.0265961	8.6691065	5.4175043	32.731689	-0.74657285	-0.7968955	-0.42395213	-0.38664061	0.1107562	0.056178242	1.9421742	2.9735236	-0.85410458	-1.0005068	-0.3109673	-0.29628158	0.18222699	0.14403875	2.0490565	3.0551217	-0.40451828	-0.52630413	-0.22441636	-0.22665906	0.21903294	0.16199242	2.2351949	3.2043691	0	0.10804168	2.2947249	3.889431	4.812336	6.3536463	1.98517	3.5234411	1.0787467	3.4307439	1.3375965	3.4323182	-1.5128956	-3.7824864	0	0	4.2130013	4.2917123	3.4272532	7.5015678	-0.99534768	0.003684009	4.669693	14	14	9.4320765	1.0300694	1.0246197	3.2016389	0.002200332	7.1111112	12.719008	3.2396693	4.7768593	2	2.2755556	4.6822257	10.217064	2.0043066	3.7870491	1.163252	1.7855695	1.0427351	2.0364485	2	3	1	1	0	0	1.5829999	2.4890001	-1.35428	-4.0379601	2.2786722	3.8659577	-37453.254	-70697.914	-151074.63	-499727.06	-65.738998	-10.8978	-9.7634802	-8.9344397	9.7634802	8.9344397	-0.52048999	0.044050001	3.4539573	7.4474092	0	0.24081214	0.16094571	0.75918788	0.94871837	6	18	1	4	1	2	0	0	0.86843967	1.3089627	-0.86843967	-1.3089627	0.33535516	0.17762905	0.37710103	0.23724607	2.2085397	80.726707	21.326929	17.061544	0	11.190562	0	8.6190128	10.324173	12.949531	14.708499	0	0	0	24.509808	76.71769	36.764713	12.254904	0	0	0	0	5.6825762	13.566921	13.566921	7.7675405	0.13689101	0.64653033	0.86465025	0.62975144	0.45356259	0.16263857	0.081146397	0.35346967	0.13534978	0.37024856	0.54643738	0.19083108	0.05420338	84.80999	206.57042	82.608978	108.35898	21.334461	19.386389	46.367134	32.335918	48.568142	130.54736	25.032671	12.949531	0.40000001	0.44444445	0.66666669	0.80000001	2.2523966	4.0427895	-34802.977	-65103.887	-147909.92	-493527.63	-66.16375	-30.338579	-10.13341	-8.8560696	10.13341	8.8560696	-0.53333998	-0.020409999	546.25262	2893.6189	131.54427	441.50687	414.70837	2602.5276	546.25262	2743.2036	186.17635	824.40881	360.07629	339.1337	0	1730.0764	131.17712	238.90634	131.17712	238.90634	3	5	0	0	2.1149399	3.3597338	1	4	0.66666669	0.2631579	1.3848	3.2365	0	0	7.7454643	40.055065	0	23.862217	25.385227	0	27.047791	13.232388	0	0	0	0	88.215919	70.143913	0	113.21043	0	2.3279202	3.3401301	7.3471699	23.862217	23.862217	0	16.78553	25.385227	13.232388	3.185575	0	0	20.338671	88.215919	183.35434	7.7454643	5.2587838	0	0	2.0357063	3.2870603	1.3603938	1.3513447	0	1.0804467	37.299999	41.990002	0.7642045	0.53475124	4.1699252	5.4594316	2.1498685	2.98686	6.0047355	8.1946001	131.17712	238.90634	163.00017	364.29303	119.125	257.5	140.922	276.97519	0	19.249496	0	5.6825762	81.251015	169.20158	14.708499	24.140093	27.133842	24.932074	5.1870356	3.3351874	0.24457401	0.26381651	2.9850645	2.6284771	2.1763763	1.8234445	1.1845843	0.70606214	0.50616491	0.30406818	0.21275362	0.16902508	0.053081296	0.074301355	0.008875222	0.016677352	0	0	390.75	748.75	216.25	421.25	162.5	324.25	141.5	297.5	126.375	272.125	99.5	238.875	49.125	120.125	23.375	41.25	6.5192022	6	6.5	0.5	0.5	6.0207973	0.5	0.5	0.70710677	0.5	0.5	1	-1.9857337	-2.5244644	-1.9747437	-2.507359	-1.965909	-2.4963131	-5.3330188	-5.9298558	-5.2645407	-5.7132525	-5.2019258	-5.6937423	1.1461706	1.2287027	178.25	160.25	220.375	164.25	134.625	108.375	47.625	47.375	16.75	21.375	3.875	8.375	0.75	2.125	0	0	0.10692307	0.077872016	0.027385158	0.028991597	1.2909263	0.48358494	1.1777029	0.5134353	1.3776584	0.49514881	1.7136083	0.48410481	1.8850405	0.49756378	1.8234909	0.5161432	0.69628382	0.46130979	0.45777273	1.4928242	0.63568568	0.44972074	1.9806424	0.80505031	2.8348019	1.9182618	3.443589	2.5979347	3.8107338	3.0633614	4.7928071	3.8016558	5.0870528	4.614799	0	0	1.2314278	1.4175727	258.23682	421.58331	318	597.625	629.875	887.375	333.875	394.875	148.875	156.625	51	57.5	17.375	25.25	3.875	8.625	0.75	2.125	0	0	451.625	727.125	113.5	230.625	14.25	48.25	3.375	10.125	0.625	3.875	0	0.25	0	0	122.12299	256.349	88	672	9	30	40	110
Benzoic acid	Nicotinamide	Yes	DB	O=C(O)c1ccccc1	O=C(N)c1cnccc1	2.4179432	4.8440557	-37354.219	-36547.211	-151621.02	-151481.92	-67.955673	-5.6299901	-10.08378	-10.21356	10.08378	10.21356	-0.46843001	-0.53390002	17.924759	17.562757	289.05814	287.13	289.05814	287.13	1	1	1	1	0	0	0	0	2	2	6	6	15	15	2	1	4	3	9	9	6	5	21.442099	25.583809	1.4294733	1.7055873	7	6	0	0	0	6	6	0	0	2	2	1	0	0	0	2.2906082	2.2906082	-2.1609256	-2.1589699	-0.63632387	-0.62381202	0.6890161	0.68211764	2.1639042	2.1664906	-2.1051879	-2.4583852	-0.54315341	-0.56439537	0.76243216	0.71842331	2.2676179	2.1893809	-1.8467311	-1.8447622	-0.46584502	-0.46526816	0.83215487	0.83030713	2.4730387	2.4712925	7.517242	8.1772423	1	1	0.11111111	0.11111111	6	6	15	15	1	1	9	9	1	2	1	1	0.11111111	0.11111111	8	8	0	0	6.6902347	6.6902347	4.7422132	4.7422132	3.8867514	3.309401	4.6902347	3.9831276	4.3045306	4.3045306	2.5884144	2.5032139	2.1606836	1.4940169	3.1498299	2.1498299	0	0	0	0	1.0251669	1.0438205	0.74922007	0.76294214	5	5	10.974861	2.1806922	3.7383287	1.8031515	-7.2143283	-15.657108	-1.7968237	-10.385981	2.81E-14	3.56E-14	0	0	4.41E+10	5.67E+13	-2.1266143	-0.86210203	4.41E+10	5.67E+13	-9.3024273	-16.605875	3.0067604	5.5696397	10.603499	5.1829023	6.0265961	5.193882	5.4175043	5.2711272	-0.74657285	-0.81681919	-0.42395213	-0.40731949	0.1107562	0.11174672	1.9421742	1.91699	-0.85410458	-1.3703494	-0.3109673	-0.32095507	0.18222699	0.17140639	2.0490565	1.9537442	-0.40451828	-0.42865223	-0.22441636	-0.21854979	0.21903294	0.22733672	2.2351949	2.2028608	0	0	2.2947249	3.9407897	4.812336	6.7967381	1.98517	2.1418805	1.0787467	0.27291435	1.3375965	0.2737259	-1.5128956	-1.0169427	0	0	4.2130013	4.265945	3.4272532	3.4637413	-0.99534768	0.001891031	4.669693	14	14	9.7224798	1.0300694	1.0138421	3.2016389	0.001128433	7.1111112	7.1111112	3.2396693	3.2396693	2	2	4.6822257	4.2856274	2.0043066	1.8080455	1.163252	1.0337174	1.0427351	0.86095661	2	3	1	2	0	0	1.5829999	-0.384	-1.35428	-0.37886	2.2786722	4.6365943	-37453.254	-36619.691	-151074.63	-151000.75	-65.738998	-3.0801301	-9.7634802	-10.03063	9.7634802	10.03063	-0.52048999	-0.69957	3.4539573	3.4348791	0	0.24081214	0.23988311	0.75918788	0.76011688	6	6	1	1	1	1	0	0	0.86843967	0.98551351	-0.86843967	-0.98551351	0.33535516	0.25465542	0.37710103	0.37119555	2.2085397	33.491833	21.326929	19.270084	0	0	0	17.238026	10.324173	0	14.708499	12.949531	0	0	24.509808	24.509808	36.764713	0	0	0	0	0	0	13.566921	19.249496	7.7675405	6.6511192	0.64653033	0.70868194	0.62975144	0.37800288	0.16263857	0.19421594	0.35346967	0.29131806	0.37024856	0.62199712	0.19083108	0.097102135	84.80999	94.50975	82.608978	50.410423	21.334461	25.900616	46.367134	38.850147	48.568142	82.949471	25.032671	12.949531	0.40000001	0.40000001	0.66666669	0.66666669	2.2523966	4.7397022	-34802.977	-32771.039	-147909.92	-145999.69	-66.16375	-6.7729001	-10.13341	-9.90623	10.13341	9.90623	-0.53333998	-0.71257001	546.25262	542.41687	131.54427	130.11665	414.70837	412.30026	546.25262	542.41687	186.17635	197.73007	360.07629	344.68683	0	0	131.17712	133.35989	131.17712	133.35989	3	3	0	0	2.1149399	2.1074669	1	1	0.66666669	0.55555558	1.3848	0.1805	0	32.897186	7.7454643	22.044313	0	0	25.385227	0	27.047791	27.047791	0	0	0	0	88.215919	69.71508	0	0	0	0	3.3401301	3.27549	23.862217	23.862217	0	16.78553	25.385227	0	3.185575	3.185575	0	32.897186	88.215919	69.71508	7.7454643	5.2587838	0	0	2.0357063	2.0420659	1.3603938	1.3025495	0	0	37.299999	55.98	0.7642045	0.7642045	4.1699252	4.1699252	2.1498685	2.1498685	6.0047355	6.0047355	131.17712	133.35989	163.00017	160.07373	119.125	117	140.922	140.42427	0	19.249496	0	17.742489	81.251015	74.424538	14.708499	12.949531	27.133842	36.991985	5.1870356	3.612499	0.24457401	0.12377411	2.9850645	3.1890612	2.1763763	2.6258137	1.1845843	1.7104517	0.50616491	0.82549554	0.21275362	0.39533731	0.053081296	0.1482152	0.008875222	0.046091057	0	0.008380407	390.75	355.625	216.25	204	162.5	144.875	141.5	123.125	126.375	105.625	99.5	83.875	49.125	55.125	23.375	32.75	6.5192022	0.5	6.5	0.5	0.5	0.70710677	0.5	0.5	0.70710677	0.5	0.5	0.70710677	-1.9857337	-2.1149278	-1.9747437	-2.1048591	-1.965909	-2.0799923	-5.3330188	-6.5161648	-5.2645407	-6.3657374	-5.2019258	-6.2265058	1.1461706	1.1464545	178.25	201.25	220.375	234.25	134.625	169.375	47.625	66.875	16.75	29.25	3.875	9.5	0.75	3.125	0	0.75	0.10692307	0.24158758	0.027385158	0.082233503	1.2909263	1.2038836	1.1777029	1.099201	1.3776584	1.2631916	1.7136083	1.4756734	1.8850405	1.5990992	1.8234909	1.5005269	0.69628382	0.68904907	0.45777273	0.50602162	0.63568568	0.5398705	1.9806424	1.2330121	2.8348019	1.7755965	3.443589	2.220608	3.8107338	2.3615866	4.7928071	2.9910653	5.0870528	4.9012961	0	5.0911222	1.2314278	1.2177508	258.23682	252.72003	318	307.75	629.875	743.75	333.875	462.375	148.875	235	51	86.25	17.375	35	3.875	10.125	0.75	3.125	0	0.75	451.625	542.5	113.5	228.125	14.25	65.625	3.375	19.375	0.625	5.75	0	0.625	0	0	122.12299	122.127	88	88	9	9	40	40
Paracetamol	Nicotinamide	No	Pa TS	O=C(Nc1ccc(O)cc1)C	O=C(N)c1cnccc1	2.6221473	4.8440557	-46027.703	-36547.211	-211907.94	-151481.92	-59.09457	-5.6299901	-8.4655199	-10.21356	8.4655199	10.21356	0.25455999	-0.53390002	22.785137	17.562757	342.47772	287.13	342.47772	287.13	1	1	1	1	0	0	0	0	2	2	6	6	20	15	2	1	4	3	11	9	7	5	31.909237	25.583809	1.5954618	1.7055873	8	6	0	0	0	9	6	0	1	2	2	1	0	0	0	2.2054572	2.2906082	-2.2998581	-2.1589699	-0.61590123	-0.62381202	0.62525588	0.68211764	2.2784643	2.1664906	-2.3489609	-2.4583852	-0.55154735	-0.56439537	0.67019856	0.71842331	2.3865898	2.1893809	-1.9821142	-1.8447622	-0.44730929	-0.46526816	0.78438872	0.83030713	2.5906546	2.4712925	11.456863	8.1772423	1	1	0.090909094	0.11111111	6	6	20	15	1	1	11	9	2	2	2	1	0.18181819	0.11111111	13	8	0	0	8.2675848	6.6902347	6.1648631	4.7422132	4.809401	3.309401	5.5604777	3.9831276	5.1815405	4.3045306	3.2490981	2.5032139	2.3213673	1.4940169	3.2103434	2.1498299	0	0	0	0	1.0283333	1.0438205	0.74203622	0.76294214	7	5	-13.880193	2.1806922	5.5964031	1.8031515	-42.233067	-15.657108	-31.804945	-10.385981	0.000179171	3.56E-14	0	0	2.58E+11	5.67E+13	-3.8982153	-0.86210203	2.58E+11	5.67E+13	-16.360397	-16.605875	3.7313185	5.5696397	10.004702	5.1829023	8.5968523	5.193882	10.428119	5.2711272	-0.81409049	-0.81681919	-0.45780459	-0.40731949	0.082701199	0.11174672	2.0724747	1.91699	-0.99736053	-1.3703494	-0.31261334	-0.32095507	0.12389528	0.17140639	2.2220063	1.9537442	-0.46823248	-0.42865223	-0.23143777	-0.21854979	0.20670979	0.22733672	2.373507	2.2028608	0.025435461	0	2.8072677	3.9407897	7.0392466	6.7967381	2.7336121	2.1418805	1.0882716	0.27291435	1.0881463	0.2737259	-1.4732229	-1.0169427	0	0	4.4597535	4.265945	4.2467012	3.4637413	-0.001280073	0.001891031	9.8922091	14	14	9.7224798	1.0098538	1.0138421	0.000763623	0.001128433	9.090909	7.1111112	4.1326532	3.2396693	3.2653062	2	6.1692924	4.2856274	2.6813617	1.8080455	2.0340402	1.0337174	1.5038276	0.86095661	3	3	2	2	0	0	0.889	-0.384	-1.23238	-0.37886	3.1528637	4.6365943	-46165.371	-36619.691	-211401.44	-151000.75	-63.83979	-3.0801301	-8.8845196	-10.03063	8.8845196	10.03063	0.086259998	-0.69957	4.2307181	3.4348791	0	0.14663438	0.23988311	0.88946933	0.76011688	6	6	1	1	1	1	0	0	1.091136	0.98551351	-1.091136	-0.98551351	0.20358108	0.25465542	0.32977641	0.37119555	38.243385	33.491833	25.520063	19.270084	0	0	8.6190128	17.238026	23.273705	0	0	12.949531	0	0	49.019615	24.509808	0	0	0	0	0	0	0	13.566921	19.249496	7.9044313	6.6511192	0.73069018	0.70868194	0.42426834	0.37800288	0.12923095	0.19421594	0.26930982	0.29131806	0.57573169	0.62199712	0.14007887	0.097102135	121.40208	94.50975	70.490967	50.410423	21.471352	25.900616	44.745056	38.850147	95.656166	82.949471	23.273705	12.949531	0.42857143	0.40000001	0.75	0.66666669	2.3593779	4.7397022	-42345.938	-32771.039	-206280.09	-145999.69	-64.435822	-6.7729001	-8.5842695	-9.90623	8.5842695	9.90623	0.14544	-0.71257001	998.0589	542.41687	143.75471	130.11665	872.00146	412.30026	980.36157	542.41687	158.908	197.73007	746.61365	344.68683	92.537231	0	166.14714	133.35989	166.14714	133.35989	4	3	0	0	2.5695226	2.1074669	1	1	0.72727275	0.55555558	1.3506	0.1805	25.385227	32.897186	23.269535	22.044313	23.862217	0	0	0	0	27.047791	0	0	0	0	70.572739	69.71508	0	0	41.326191	0	4.2410498	3.27549	23.862217	23.862217	25.385227	16.78553	0	0	5.2434282	3.185575	20.767498	32.897186	70.572739	69.71508	5.2587838	5.2587838	33.326015	0	2.6814387	2.0420659	1.2461143	1.3025495	0.4276492	0	49.330002	55.98	0.68403846	0.7642045	4.4594316	4.1699252	2.5872664	2.1498685	6.5690522	6.0047355	166.14714	133.35989	203.71646	160.07373	147	117	175.56148	140.42427	13.566921	19.249496	5.6825762	17.742489	107.8005	74.424538	12.949531	12.949531	32.816418	36.991985	1.42339	3.612499	0.20253021	0.12377411	2.9295132	3.1890612	2.310179	2.6258137	1.2408469	1.7104517	0.53220707	0.82549554	0.21274824	0.39533731	0.03194708	0.1482152	0	0.046091057	0	0.008380407	441.375	355.625	257	204	191.875	144.875	162.5	123.125	137.25	105.625	101.25	83.875	62	55.125	29.375	32.75	6.5383482	0.5	0.86602539	0.5	6.4031243	0.70710677	0.5	0.5	0.70710677	0.5	0.86602539	0.70710677	-2.1081312	-2.1149278	-2.0949643	-2.1048591	-2.0442076	-2.0799923	-4.6884875	-6.5161648	-4.546155	-6.3657374	-4.4195576	-6.2265058	1.1931926	1.1464545	184.875	201.25	225.125	234.25	134.25	169.375	45.25	66.875	15.5	29.25	2.75	9.5	0	3.125	0	0.75	0.1009772	0.24158758	0.016923077	0.082233503	0.38018149	1.2038836	0.45126364	1.099201	0.6897828	1.2631916	0.80959594	1.4756734	0.90600407	1.5990992	0.64773017	1.5005269	0.93258959	0.68904907	1.2423031	0.50602162	0.20847005	0.5398705	0.54942191	1.2330121	0.76547641	1.7755965	0.86720431	2.220608	0.870175	2.3615866	1.7265495	2.9910653	0	4.9012961	0	5.0911222	1.2569081	1.2177508	303.52258	252.72003	381.5	307.75	744.75	743.75	430.25	462.375	186.5	235	61.25	86.25	19.375	35	2.75	10.125	0	3.125	0	0.75	559.875	542.5	205.125	228.125	52.25	65.625	16	19.375	3.875	5.75	0	0.625	0	0	151.16499	122.127	166	88	11	9	50	40
Artemisinin	Orcinol	Yes	LitP	O=C1C(C)C2C34OOC(C)(OC3O1)CCC4C(C)CC2	Oc1cc(O)cc(C)c1	3.8050928	1.3316978	-88182.25	-37990.406	-667016.75	-160871.08	-154.65057	-74.324158	-10.56012	-9.0118799	10.56012	9.0118799	0.87564999	0.30166	45.079445	19.258345	456.67719	301.13739	456.67719	301.13739	0	1	0	1	1	0	1	0	4	2	0	6	42	17	0	2	4	4	20	9	12	7	58.156837	23.835384	1.3846866	1.4020814	15	7	0	0	0	22	8	0	0	0	5	2	0	0	0	1.8182865	2.4033213	-2.8763011	-2.2792494	-0.46847317	-0.67846245	0.48142555	0.70240301	2.9546874	2.241442	-2.9138391	-2.1116786	-0.40296918	-0.61588734	0.52481794	0.63872081	2.9398463	2.4432595	-2.6583734	-1.9920828	-0.33618459	-0.51248455	0.60764611	0.84555811	3.1623287	2.5396886	30.756554	8.745656	0	0	0	0	0	6	45	17	1	0	23	9	3	2	0	0	0	0	44	11	0	0	14.120955	6.8533711	12.25642	5.1264782	10.215178	4.2320509	10.292529	4.8533711	9.4617796	4.1815405	7.713058	2.6792643	6.0543661	2.2320509	6.0990243	3.02684	7	0	7	0	1.0725014	0.99810249	0.76930565	0.72875661	7	4	67.720932	-3.4185753	15.392588	5.8516641	-3.2059937	-20.799114	10.423069	-17.288996	0.004222634	7.54E-15	0	0	2.59E+12	2.09E+09	-9.7782021	-2.3542664	2.59E+12	2.09E+09	-3.9392874	-13.007062	8.5961571	3.1727433	13.212008	5.2919397	33.304897	4.8460121	13.629063	3.5101187	-0.79150105	-0.76484102	-0.38651478	-0.44888046	-0.01928976	0.15791352	3.1303203	2.0302002	-0.89714968	-0.76453787	-0.31035468	-0.3062419	-0.002505066	0.10463531	3.1423492	2.2299755	-0.53425395	-0.47936115	-0.21040775	-0.22569142	0.10722204	0.26209772	3.3267074	2.3147697	0.21797732	0.024946459	6.1551886	1.7216145	6.7819748	5.0433698	6.7819748	1.396565	0.72404015	1.3802941	0.72404015	1.379603	-2.328289	-1.2806978	0	0	0.95388722	3.4368136	7.165029	3.4928646	0	-0.007422094	14	9.1262379	14	14	1	1.04476	0	0.004441293	13.648394	7.1111112	4.2631578	2.7222223	1.6952908	2	13.022482	5.2900672	4.0571489	1.9397933	1.6103241	1.3662045	2.6417074	1.1401819	5	2	0	2	0	0	3.582	1.699	-3.4716799	-1.1349	3.2725534	1.1190889	-88505.227	-38123.035	-655666.63	-160596.34	-124.02571	-82.18351	-10.87649	-8.8052301	10.87649	8.8052301	0.70187002	0.085419998	7.0486565	3.478116	0	0.54197603	0.49777281	0.76507992	0.50792056	19	6	4	1	1	0	0	0	1.578668	0.86450166	-1.578668	-0.86450166	0.169572	0.25137573	0.19891214	0.41612574	98.274422	12.796158	4.2653861	29.713198	0	0	0	0	12.263453	20.648346	14.708499	0	0	0	44.851616	57.720928	37.495354	0	0	7.2334704	0	7.2334704	0	16.070677	0	2.503756	15.535081	0.78448415	0.7347523	0.47116494	0.53701353	0.10538135	0.1138821	0.21551585	0.26524773	0.52883506	0.46298647	0.1101345	0.15136562	192.12025	100.23029	115.38834	73.256012	25.807903	15.535081	52.779854	36.183426	129.51176	63.1577	26.971952	20.648346	0.42857143	0.25	0.75	0.33333334	3.6450274	1.1955121	-82636.43	-35520.559	-653627.19	-157473.25	-158.23212	-76.58799	-10.78035	-9.0292702	10.78035	9.0292702	-0.15042999	0.25802001	2210.6523	556.6214	1038.6576	276.28448	1466.22	281.91693	1916.4272	555.04132	1121.4878	279.30978	776.37323	275.73148	312.79126	1.5801486	244.9001	136.41371	244.9001	136.41371	4	3	1	0	2.7981894	2.1175117	4	1	0.1	0	2.3949001	1.40622	0	50.770454	7.7454643	0	81.819725	0	0	0	17.643185	3.185575	0	0	0	0	0	52.929554	75.473625	0	99.978043	43.81287	6.8046999	3.45086	73.293228	0	0	50.770454	17.643185	0	8.5265026	13.672431	0	0	75.473625	52.929554	7.7454643	0	99.978043	33.326015	2.4099162	1.9222772	1.8617485	1.597109	1.1251426	0.3036131	53.990002	40.459999	0.51481563	0.7642045	5.523562	4.1699252	2.5399911	1.9591479	8.4195395	6.0257225	244.9001	136.41371	367.00107	170.34355	263.25	124.375	281.14902	147.45782	30.537619	0	0	0	160.29349	95.959511	33.029301	0	30.537619	27.133842	5.3953252	3.2051196	0.23970899	0.33248052	2.6517773	2.9684224	1.7756623	2.2095637	0.80558389	1.0038739	0.39811906	0.40664586	0.18423676	0.16377869	0.050205711	0.03074936	0.004379716	0	0	0	578.125	401.375	340.375	233.875	271.25	175.875	245	150.5	218.5	132.125	157.125	98.375	79.625	61.375	31.75	33	7.228416	0.5	7.1763501	6.5	0.5	6.5192022	0.70710677	0.5	0.70710677	0.5	0.70710677	0.70710677	-2.2570698	-2.0487108	-2.2559736	-2.0204592	-2.2545061	-2.0147398	-5.4111814	-4.5242662	-5.3114209	-4.4756956	-5.095974	-4.3792496	1.2020918	1.1490697	230.75	169.375	274.625	191.875	173.75	98.625	66.125	32.625	24.25	11	5.75	2.25	0.5	0	0	0	0.089400925	0.073916137	0.023469388	0.016611295	1.1877036	0.74589825	1.0598711	0.74654889	1.0759208	1.0474733	1.2929488	1.3583966	1.5141792	1.5415199	1.8226515	0.93479091	1.5276124	0.42480072	1.2021793	0.51081157	0.81477576	0.48929268	2.2796693	1.4345784	3.7727251	2.1019843	4.1858115	2.1644573	4.3511286	2.1806068	4.5800614	2.1577399	5.3393946	0	0	0	1.4401109	1.2454625	407.4339	266.16617	586.75	331.5	831.625	632.5	411	339.75	177.75	126.75	66.125	40.625	24.25	13	5.75	2.5	0.5	0	0	0	600.875	463.125	136.375	147.875	4	28.125	0	8	0	2	0	0.25	0	0	282.336	124.139	627	84	48	9	122	42
Artemisinin	Oxalic acid	No	LN	O=C1C(C)C2C34OOC(C)(OC3O1)CCC4C(C)CC2	O=C(O)C(=O)O	3.8050928	0.014	-88182.25	-36112.129	-667016.75	-104429.52	-154.65057	-172.35793	-10.56012	-11.96173	10.56012	11.96173	0.87564999	-0.66562003	45.079445	8.0615864	456.67719	217.35225	456.67719	217.35225	0	0	0	0	1	2	1	2	4	4	0	0	42	8	0	4	4	8	20	6	12	0	58.156837	12	1.3846866	1.5	15	2	0	0	0	22	2	0	0	0	5	4	0	0	0	1.8182865	3.1623106	-2.8763011	-1.8785249	-0.46847317	-0.58676916	0.48142555	0.57905567	2.9546874	2.0981886	-2.9138391	-2.1905646	-0.40296918	-0.58810651	0.52481794	0.52698046	2.9398463	1.7372078	-2.6583734	-1.6478395	-0.33618459	-0.39689478	0.60764611	0.69501513	3.1623287	2.2939186	30.756554	4.1024141	0	1	0	0.2	0	0	45	7	1	2	23	5	3	1	0	1	0	0.2	44	5	0	0	14.120955	5.1547008	12.25642	2.7109237	10.215178	1	10.292529	1.1547005	9.4617796	2.6427345	7.713058	1.1054618	6.0543661	0.25	6.0990243	0.33333334	7	0	7	0	1.0725014	1.4319522	0.76930565	1.095884	7	3	67.720932	48.134575	15.392588	3.596736	-3.2059937	28.837526	10.423069	30.595978	0.004222634	1.37E-14	0	0	2.59E+12	3.92E+08	-9.7782021	-6.9710064	2.59E+12	3.92E+08	-3.9392874	-16.842133	8.5961571	0.49355736	13.212008	19.25811	33.304897	13.448302	13.629063	1.758453	-0.79150105	-0.68066704	-0.38651478	-0.48390445	-0.01928976	0.18590929	3.1303203	1.4889741	-0.89714968	-0.94746238	-0.31035468	-0.50469357	-0.002505066	0.11814377	3.1423492	1.2112271	-0.53425395	-0.40388164	-0.21040775	-0.25507605	0.10722204	0.25944003	3.3267074	1.6775291	0.21797732	0	6.1551886	3.8660414	6.7819748	6.870471	6.7819748	0	0.72404015	-1.4084355	0.72404015	-0.50860763	-2.328289	0.053779669	0	0	0.95388722	2.1054642	7.165029	1.7420304	0	-1.9974039	14	1.1712672	14	14	1	1.0182132	0	11.550633	13.648394	6	4.2631578	2.2222223	1.6952908	3	13.022482	4.1817598	4.0571489	1.4128889	1.6103241	1.734	2.6417074	0.98472703	5	4	0	2	0	0	3.582	-0.69999999	-3.4716799	0.41778001	3.2725534	1.8320227	-88505.227	-36290.059	-655666.63	-104409.39	-124.02571	-178.13696	-10.87649	-11.82475	10.87649	11.82475	0.70187002	0.23429	7.0486565	1.5560148	0	0.54197603	0.37059885	0.76507992	0.62940115	19	0	4	0	1	1	0	0	1.578668	1.1538359	-1.578668	-1.1538359	0.169572	0.30870616	0.19891214	0.28033796	98.274422	0	4.2653861	0	0	0	0	0	12.263453	20.648346	14.708499	0	0	29.416998	44.851616	0	37.495354	0	0	7.2334704	0	7.2334704	0	16.070677	27.133842	2.503756	15.535081	0.78448415	0	0.47116494	0.46012035	0.10538135	0.46012035	0.21551585	1	0.52883506	0.53987968	0.1101345	0.53987968	192.12025	0	115.38834	42.668922	25.807903	42.668922	52.779854	92.734268	129.51176	50.065342	26.971952	50.065342	0.42857143	0.33333334	0.75	0.5	3.6450274	1.7401937	-82636.43	-33283.352	-653627.19	-101230.71	-158.23212	-176.51064	-10.78035	-11.69579	10.78035	11.69579	-0.15042999	0.21510001	2210.6523	220.18225	1038.6576	81.599297	1466.22	138.58296	1916.4272	220.18225	1121.4878	137.49469	776.37323	82.687569	312.79126	0	244.9001	92.734268	244.9001	92.734268	4	2	1	0	2.7981894	1.5638241	4	0	0.1	0	2.3949001	-0.84439999	0	0	7.7454643	15.490929	81.819725	47.724434	0	50.770454	17.643185	0	0	0	0	0	0	0	75.473625	0	99.978043	0	6.8046999	1.52716	73.293228	47.724434	0	0	17.643185	50.770454	8.5265026	0	0	0	75.473625	0	7.7454643	15.490929	99.978043	0	2.4099162	1.6315342	1.8617485	0.82172543	1.1251426	0	53.990002	74.599998	0.51481563	0.85240519	5.523562	3.321928	2.5399911	1.5655962	8.4195395	4.7883415	244.9001	92.734268	367.00107	82.156509	263.25	62.875	281.14902	90.20652	30.537619	0	0	0	160.29349	0	33.029301	29.416998	30.537619	54.267685	5.3953252	0.049230091	0.23970899	0.036724582	2.6517773	3.4457548	1.7756623	3.0930762	0.80558389	2.2216396	0.39811906	1.3964902	0.18423676	0.81676239	0.050205711	0.45660728	0.004379716	0.19854119	0	0.11019545	578.125	169	340.375	88.75	271.25	61.25	245	51.375	218.5	42.5	157.125	35	79.625	22.75	31.75	10.5	7.228416	1.8027756	7.1763501	2.236068	0.5	0.5	0.70710677	0.5	0.70710677	0.5	0.70710677	1	-2.2570698	-1.8139133	-2.2559736	-1.8040041	-2.2545061	-1.7981727	-5.4111814	-8.6692038	-5.3114209	-8.590024	-5.095974	-8.277813	1.2020918	1.1391755	230.75	244.125	274.625	315.25	173.75	238.375	66.125	115.375	24.25	57.5	5.75	29.625	0.5	13	0	6	0.089400925	0.9653061	0.023469388	0.57664233	1.1877036	0.046273652	1.0598711	0.021907961	1.0759208	0.070161156	1.2929488	0.15811095	1.5141792	0.20075423	1.8226515	0.077731222	1.5276124	0.18263082	1.2021793	0.29335725	0.81477576	0.013258922	2.2796693	0.014451661	3.7727251	0.00421687	4.1858115	0.009519744	4.3511286	0.030032147	4.5800614	0.12230505	5.3393946	0.10340643	0	0.11459297	1.4401109	1.0683491	407.4339	190.83182	586.75	203.875	831.625	604	411	430.125	177.75	266.875	66.125	123.375	24.25	59.125	5.75	29.625	0.5	13	0	6	600.875	359.875	136.375	114.875	4	28.5	0	8	0	1.625	0	0	0	0	282.336	90.033997	627	29	48	4	122	22
Paracetamol	Oxalic acid	Yes	Pa TS	O=C(Nc1ccc(O)cc1)C	O=C(O)C(=O)O	2.6221473	0.014	-46027.703	-36112.129	-211907.94	-104429.52	-59.09457	-172.35793	-8.4655199	-11.96173	8.4655199	11.96173	0.25455999	-0.66562003	22.785137	8.0615864	342.47772	217.35225	342.47772	217.35225	1	0	1	0	0	2	0	2	2	4	6	0	20	8	2	4	4	8	11	6	7	0	31.909237	12	1.5954618	1.5	8	2	0	0	0	9	2	0	1	0	2	4	0	0	0	2.2054572	3.1623106	-2.2998581	-1.8785249	-0.61590123	-0.58676916	0.62525588	0.57905567	2.2784643	2.0981886	-2.3489609	-2.1905646	-0.55154735	-0.58810651	0.67019856	0.52698046	2.3865898	1.7372078	-1.9821142	-1.6478395	-0.44730929	-0.39689478	0.78438872	0.69501513	2.5906546	2.2939186	11.456863	4.1024141	1	1	0.090909094	0.2	6	0	20	7	1	2	11	5	2	1	2	1	0.18181819	0.2	13	5	0	0	8.2675848	5.1547008	6.1648631	2.7109237	4.809401	1	5.5604777	1.1547005	5.1815405	2.6427345	3.2490981	1.1054618	2.3213673	0.25	3.2103434	0.33333334	0	0	0	0	1.0283333	1.4319522	0.74203622	1.095884	7	3	-13.880193	48.134575	5.5964031	3.596736	-42.233067	28.837526	-31.804945	30.595978	0.000179171	1.37E-14	0	0	2.58E+11	3.92E+08	-3.8982153	-6.9710064	2.58E+11	3.92E+08	-16.360397	-16.842133	3.7313185	0.49355736	10.004702	19.25811	8.5968523	13.448302	10.428119	1.758453	-0.81409049	-0.68066704	-0.45780459	-0.48390445	0.082701199	0.18590929	2.0724747	1.4889741	-0.99736053	-0.94746238	-0.31261334	-0.50469357	0.12389528	0.11814377	2.2220063	1.2112271	-0.46823248	-0.40388164	-0.23143777	-0.25507605	0.20670979	0.25944003	2.373507	1.6775291	0.025435461	0	2.8072677	3.8660414	7.0392466	6.870471	2.7336121	0	1.0882716	-1.4084355	1.0881463	-0.50860763	-1.4732229	0.053779669	0	0	4.4597535	2.1054642	4.2467012	1.7420304	-0.001280073	-1.9974039	9.8922091	1.1712672	14	14	1.0098538	1.0182132	0.000763623	11.550633	9.090909	6	4.1326532	2.2222223	3.2653062	3	6.1692924	4.1817598	2.6813617	1.4128889	2.0340402	1.734	1.5038276	0.98472703	3	4	2	2	0	0	0.889	-0.69999999	-1.23238	0.41778001	3.1528637	1.8320227	-46165.371	-36290.059	-211401.44	-104409.39	-63.83979	-178.13696	-8.8845196	-11.82475	8.8845196	11.82475	0.086259998	0.23429	4.2307181	1.5560148	0	0.14663438	0.37059885	0.88946933	0.62940115	6	0	1	0	1	1	0	0	1.091136	1.1538359	-1.091136	-1.1538359	0.20358108	0.30870616	0.32977641	0.28033796	38.243385	0	25.520063	0	0	0	8.6190128	0	23.273705	20.648346	0	0	0	29.416998	49.019615	0	0	0	0	0	0	0	0	13.566921	27.133842	7.9044313	15.535081	0.73069018	0	0.42426834	0.46012035	0.12923095	0.46012035	0.26930982	1	0.57573169	0.53987968	0.14007887	0.53987968	121.40208	0	70.490967	42.668922	21.471352	42.668922	44.745056	92.734268	95.656166	50.065342	23.273705	50.065342	0.42857143	0.33333334	0.75	0.5	2.3593779	1.7401937	-42345.938	-33283.352	-206280.09	-101230.71	-64.435822	-176.51064	-8.5842695	-11.69579	8.5842695	11.69579	0.14544	0.21510001	998.0589	220.18225	143.75471	81.599297	872.00146	138.58296	980.36157	220.18225	158.908	137.49469	746.61365	82.687569	92.537231	0	166.14714	92.734268	166.14714	92.734268	4	2	0	0	2.5695226	1.5638241	1	0	0.72727275	0	1.3506	-0.84439999	25.385227	0	23.269535	15.490929	23.862217	47.724434	0	50.770454	0	0	0	0	0	0	70.572739	0	0	0	41.326191	0	4.2410498	1.52716	23.862217	47.724434	25.385227	0	0	50.770454	5.2434282	0	20.767498	0	70.572739	0	5.2587838	15.490929	33.326015	0	2.6814387	1.6315342	1.2461143	0.82172543	0.4276492	0	49.330002	74.599998	0.68403846	0.85240519	4.4594316	3.321928	2.5872664	1.5655962	6.5690522	4.7883415	166.14714	92.734268	203.71646	82.156509	147	62.875	175.56148	90.20652	13.566921	0	5.6825762	0	107.8005	0	12.949531	29.416998	32.816418	54.267685	1.42339	0.049230091	0.20253021	0.036724582	2.9295132	3.4457548	2.310179	3.0930762	1.2408469	2.2216396	0.53220707	1.3964902	0.21274824	0.81676239	0.03194708	0.45660728	0	0.19854119	0	0.11019545	441.375	169	257	88.75	191.875	61.25	162.5	51.375	137.25	42.5	101.25	35	62	22.75	29.375	10.5	6.5383482	1.8027756	0.86602539	2.236068	6.4031243	0.5	0.5	0.5	0.70710677	0.5	0.86602539	1	-2.1081312	-1.8139133	-2.0949643	-1.8040041	-2.0442076	-1.7981727	-4.6884875	-8.6692038	-4.546155	-8.590024	-4.4195576	-8.277813	1.1931926	1.1391755	184.875	244.125	225.125	315.25	134.25	238.375	45.25	115.375	15.5	57.5	2.75	29.625	0	13	0	6	0.1009772	0.9653061	0.016923077	0.57664233	0.38018149	0.046273652	0.45126364	0.021907961	0.6897828	0.070161156	0.80959594	0.15811095	0.90600407	0.20075423	0.64773017	0.077731222	0.93258959	0.18263082	1.2423031	0.29335725	0.20847005	0.013258922	0.54942191	0.014451661	0.76547641	0.00421687	0.86720431	0.009519744	0.870175	0.030032147	1.7265495	0.12230505	0	0.10340643	0	0.11459297	1.2569081	1.0683491	303.52258	190.83182	381.5	203.875	744.75	604	430.25	430.125	186.5	266.875	61.25	123.375	19.375	59.125	2.75	29.625	0	13	0	6	559.875	359.875	205.125	114.875	52.25	28.5	16	8	3.875	1.625	0	0	0	0	151.16499	90.033997	166	29	11	4	50	22
Artemisinin	4-aminobenzoic acid	No	LN	O=C1C(C)C2C34OOC(C)(OC3O1)CCC4C(C)CC2	O=C(O)c1ccc(N)cc1	3.8050928	4.0504847	-88182.25	-42452.867	-667016.75	-181920.14	-154.65057	-70.638008	-10.56012	-8.9059801	10.56012	8.9059801	0.87564999	-0.25279999	45.079445	19.691551	456.67719	308.88821	456.67719	308.88821	0	1	0	1	1	0	1	0	4	2	0	6	42	17	0	3	4	5	20	10	12	6	58.156837	28.183899	1.3846866	1.6578765	15	7	0	0	0	22	7	0	0	1	5	2	0	0	0	1.8182865	2.3101141	-2.8763011	-2.223964	-0.46847317	-0.62573951	0.48142555	0.67825997	2.9546874	2.1908302	-2.9138391	-2.3297117	-0.40296918	-0.52494848	0.52481794	0.75860375	2.9398463	2.308213	-2.6583734	-1.8840221	-0.33618459	-0.46451047	0.60764611	0.82201415	3.1623287	2.5166364	30.756554	7.950449	0	1	0	0.1	0	6	45	17	1	1	23	10	3	2	0	1	0	0.1	44	10	0	0	14.120955	7.5604777	12.25642	5.2422132	10.215178	3.809401	10.292529	4.5604777	9.4617796	4.6983771	7.713058	2.7877734	6.0543661	2.0713673	6.0990243	2.9663265	7	0	7	0	1.0725014	1.045857	0.76930565	0.77186263	7	6	67.720932	0.019747263	15.392588	5.1323423	-3.2059937	-21.753401	10.423069	-16.358482	0.004222634	-1.91E-14	0	0	2.59E+12	2.09E+12	-9.7782021	-2.5087388	2.59E+12	2.09E+12	-3.9392874	-13.870193	8.5961571	3.9932096	13.212008	12.997119	33.304897	7.2526774	13.629063	5.3949175	-0.79150105	-0.81289911	-0.38651478	-0.45636684	-0.01928976	0.13205342	3.1303203	2.0114808	-0.89714968	-1.3342681	-0.31035468	-0.32696947	-0.002505066	0.19589595	3.1423492	2.1242905	-0.53425395	-0.40779942	-0.21040775	-0.23028746	0.10722204	0.2393512	3.3267074	2.3133037	0.21797732	0	6.1551886	3.2420282	6.7819748	7.2391391	6.7819748	1.4276567	0.72404015	0.33934745	0.72404015	0.60905409	-2.328289	-1.1538885	0	0	0.95388722	4.4764018	7.165029	3.7945511	0	-0.98533946	14	5.172564	14	14	1	1.0794569	0	2.5173626	13.648394	8.1000004	4.2631578	3.4082839	1.6952908	2.2857144	13.022482	5.2554688	4.0571489	2.0894046	1.6103241	1.336655	2.6417074	1.09808	5	3	0	3	0	0	3.582	0.91100001	-3.4716799	-1.07516	3.2725534	3.0173845	-88505.227	-42564.711	-655666.63	-181238.53	-124.02571	-66.230087	-10.87649	-9.1469202	10.87649	9.1469202	0.70187002	-0.47637001	7.0486565	3.7422845	1	0.54197603	0.17291833	0.76507992	0.82708168	19	6	4	1	1	1	0	0	1.578668	1.0707543	-1.578668	-1.0707543	0.169572	0.27199236	0.19891214	0.30584934	98.274422	8.9080906	4.2653861	17.061544	0	17.238026	0	0	12.263453	10.324173	14.708499	14.708499	0	0	44.851616	49.019615	37.495354	0	0	7.2334704	0	7.2334704	0	16.070677	13.566921	2.503756	14.418659	0.78448415	0.63497496	0.47116494	0.53017259	0.10538135	0.19267774	0.21551585	0.36502501	0.52883506	0.46982741	0.1101345	0.17234728	192.12025	92.22728	115.38834	77.005196	25.807903	27.98558	52.779854	53.018253	129.51176	68.240334	26.971952	25.032671	0.42857143	0.5	0.75	1	3.6450274	3.2461085	-82636.43	-38907.234	-653627.19	-176835.44	-158.23212	-69.177269	-10.78035	-8.9711599	10.78035	8.9711599	-0.15042999	-0.45027	2210.6523	770.69543	1038.6576	133.26738	1466.22	637.42804	1916.4272	770.69543	1121.4878	234.86349	776.37323	535.83197	312.79126	0	244.9001	145.24553	244.9001	145.24553	4	3	1	0	2.7981894	2.3706229	4	1	0.1	0.69999999	2.3949001	0.96700001	0	32.897186	7.7454643	7.7454643	81.819725	0	0	25.385227	17.643185	27.047791	0	0	0	0	0	70.572739	75.473625	0	99.978043	2.7567475	6.8046999	3.7813699	73.293228	23.862217	0	0	17.643185	25.385227	8.5265026	3.185575	0	2.7567475	75.473625	103.46992	7.7454643	7.7454643	99.978043	0	2.4099162	2.3353014	1.8617485	1.3196912	1.1251426	0	53.990002	63.32	0.51481563	0.72192812	5.523562	4.321928	2.5399911	2.3442218	8.4195395	6.3056221	244.9001	145.24553	367.00107	177.67151	263.25	131.125	281.14902	155.002	30.537619	0	0	17.742489	160.29349	72.142067	33.029301	14.708499	30.537619	44.876331	5.3953252	2.3384914	0.23970899	0.150443	2.6517773	3.1309018	1.7756623	2.8100748	0.80558389	1.6948563	0.39811906	0.69907188	0.18423676	0.2994253	0.050205711	0.047826093	0.004379716	0.005983073	0	0	578.125	383.625	340.375	223	271.25	158.25	245	128.125	218.5	103.25	157.125	85.625	79.625	60.75	31.75	36.5	7.228416	0.5	7.1763501	6.5192022	0.5	6.5	0.70710677	1	0.70710677	1.118034	0.70710677	0.5	-2.2570698	-2.0921612	-2.2559736	-2.0799642	-2.2545061	-2.0517123	-5.4111814	-5.3155527	-5.3114209	-5.2474322	-5.095974	-5.1388597	1.2020918	1.1727194	230.75	165.875	274.625	216.5	173.75	146.125	66.125	46.875	24.25	17	5.75	2.25	0.5	0.625	0	0	0.089400925	0.16192733	0.023469388	0.027317073	1.1877036	0.69692993	1.0598711	0.73060381	1.0759208	0.748124	1.2929488	0.79286695	1.5141792	0.80904996	1.8226515	0.83284754	1.5276124	0.77597016	1.2021793	0.7875818	0.81477576	0.17122865	2.2796693	0.14983687	3.7727251	0.59652144	4.1858115	1.2198519	4.3511286	1.5963459	4.5800614	3.8181264	5.3393946	5.6351671	0	0	1.4401109	1.2235585	407.4339	273.07642	586.75	334.125	831.625	771.875	411	490.125	177.75	226.875	66.125	73.25	24.25	25.625	5.75	3.5	0.5	0.625	0	0	600.875	606	136.375	273.625	4	80.75	0	26.375	0	8.625	0	1.25	0	0	282.336	137.138	627	120	48	11	122	46
Artemisinin	Paracetamol	No	LN	O=C1C(C)C2C34OOC(C)(OC3O1)CCC4C(C)CC2	O=C(Nc1ccc(O)cc1)C	3.8050928	2.6221473	-88182.25	-46027.703	-667016.75	-211907.94	-154.65057	-59.09457	-10.56012	-8.4655199	10.56012	8.4655199	0.87564999	0.25455999	45.079445	22.785137	456.67719	342.47772	456.67719	342.47772	0	1	0	1	1	0	1	0	4	2	0	6	42	20	0	2	4	4	20	11	12	7	58.156837	31.909237	1.3846866	1.5954618	15	8	0	0	0	22	9	0	0	1	5	2	0	0	0	1.8182865	2.2054572	-2.8763011	-2.2998581	-0.46847317	-0.61590123	0.48142555	0.62525588	2.9546874	2.2784643	-2.9138391	-2.3489609	-0.40296918	-0.55154735	0.52481794	0.67019856	2.9398463	2.3865898	-2.6583734	-1.9821142	-0.33618459	-0.44730929	0.60764611	0.78438872	3.1623287	2.5906546	30.756554	11.456863	0	1	0	0.090909094	0	6	45	20	1	1	23	11	3	2	0	2	0	0.18181819	44	13	0	0	14.120955	8.2675848	12.25642	6.1648631	10.215178	4.809401	10.292529	5.5604777	9.4617796	5.1815405	7.713058	3.2490981	6.0543661	2.3213673	6.0990243	3.2103434	7	0	7	0	1.0725014	1.0283333	0.76930565	0.74203622	7	7	67.720932	-13.880193	15.392588	5.5964031	-3.2059937	-42.233067	10.423069	-31.804945	0.004222634	0.000179171	0	0	2.59E+12	2.58E+11	-9.7782021	-3.8982153	2.59E+12	2.58E+11	-3.9392874	-16.360397	8.5961571	3.7313185	13.212008	10.004702	33.304897	8.5968523	13.629063	10.428119	-0.79150105	-0.81409049	-0.38651478	-0.45780459	-0.01928976	0.082701199	3.1303203	2.0724747	-0.89714968	-0.99736053	-0.31035468	-0.31261334	-0.002505066	0.12389528	3.1423492	2.2220063	-0.53425395	-0.46823248	-0.21040775	-0.23143777	0.10722204	0.20670979	3.3267074	2.373507	0.21797732	0.025435461	6.1551886	2.8072677	6.7819748	7.0392466	6.7819748	2.7336121	0.72404015	1.0882716	0.72404015	1.0881463	-2.328289	-1.4732229	0	0	0.95388722	4.4597535	7.165029	4.2467012	0	-0.001280073	14	9.8922091	14	14	1	1.0098538	0	0.000763623	13.648394	9.090909	4.2631578	4.1326532	1.6952908	3.2653062	13.022482	6.1692924	4.0571489	2.6813617	1.6103241	2.0340402	2.6417074	1.5038276	5	3	0	2	0	0	3.582	0.889	-3.4716799	-1.23238	3.2725534	3.1528637	-88505.227	-46165.371	-655666.63	-211401.44	-124.02571	-63.83979	-10.87649	-8.8845196	10.87649	8.8845196	0.70187002	0.086259998	7.0486565	4.2307181	0	0.54197603	0.14663438	0.76507992	0.88946933	19	6	4	1	1	1	0	0	1.578668	1.091136	-1.578668	-1.091136	0.169572	0.20358108	0.19891214	0.32977641	98.274422	38.243385	4.2653861	25.520063	0	0	0	8.6190128	12.263453	23.273705	14.708499	0	0	0	44.851616	49.019615	37.495354	0	0	7.2334704	0	7.2334704	0	16.070677	13.566921	2.503756	7.9044313	0.78448415	0.73069018	0.47116494	0.42426834	0.10538135	0.12923095	0.21551585	0.26930982	0.52883506	0.57573169	0.1101345	0.14007887	192.12025	121.40208	115.38834	70.490967	25.807903	21.471352	52.779854	44.745056	129.51176	95.656166	26.971952	23.273705	0.42857143	0.42857143	0.75	0.75	3.6450274	2.3593779	-82636.43	-42345.938	-653627.19	-206280.09	-158.23212	-64.435822	-10.78035	-8.5842695	10.78035	8.5842695	-0.15042999	0.14544	2210.6523	998.0589	1038.6576	143.75471	1466.22	872.00146	1916.4272	980.36157	1121.4878	158.908	776.37323	746.61365	312.79126	92.537231	244.9001	166.14714	244.9001	166.14714	4	4	1	0	2.7981894	2.5695226	4	1	0.1	0.72727275	2.3949001	1.3506	0	25.385227	7.7454643	23.269535	81.819725	23.862217	0	0	17.643185	0	0	0	0	0	0	70.572739	75.473625	0	99.978043	41.326191	6.8046999	4.2410498	73.293228	23.862217	0	25.385227	17.643185	0	8.5265026	5.2434282	0	20.767498	75.473625	70.572739	7.7454643	5.2587838	99.978043	33.326015	2.4099162	2.6814387	1.8617485	1.2461143	1.1251426	0.4276492	53.990002	49.330002	0.51481563	0.68403846	5.523562	4.4594316	2.5399911	2.5872664	8.4195395	6.5690522	244.9001	166.14714	367.00107	203.71646	263.25	147	281.14902	175.56148	30.537619	13.566921	0	5.6825762	160.29349	107.8005	33.029301	12.949531	30.537619	32.816418	5.3953252	1.42339	0.23970899	0.20253021	2.6517773	2.9295132	1.7756623	2.310179	0.80558389	1.2408469	0.39811906	0.53220707	0.18423676	0.21274824	0.050205711	0.03194708	0.004379716	0	0	0	578.125	441.375	340.375	257	271.25	191.875	245	162.5	218.5	137.25	157.125	101.25	79.625	62	31.75	29.375	7.228416	6.5383482	7.1763501	0.86602539	0.5	6.4031243	0.70710677	0.5	0.70710677	0.70710677	0.70710677	0.86602539	-2.2570698	-2.1081312	-2.2559736	-2.0949643	-2.2545061	-2.0442076	-5.4111814	-4.6884875	-5.3114209	-4.546155	-5.095974	-4.4195576	1.2020918	1.1931926	230.75	184.875	274.625	225.125	173.75	134.25	66.125	45.25	24.25	15.5	5.75	2.75	0.5	0	0	0	0.089400925	0.1009772	0.023469388	0.016923077	1.1877036	0.38018149	1.0598711	0.45126364	1.0759208	0.6897828	1.2929488	0.80959594	1.5141792	0.90600407	1.8226515	0.64773017	1.5276124	0.93258959	1.2021793	1.2423031	0.81477576	0.20847005	2.2796693	0.54942191	3.7727251	0.76547641	4.1858115	0.86720431	4.3511286	0.870175	4.5800614	1.7265495	5.3393946	0	0	0	1.4401109	1.2569081	407.4339	303.52258	586.75	381.5	831.625	744.75	411	430.25	177.75	186.5	66.125	61.25	24.25	19.375	5.75	2.75	0.5	0	0	0	600.875	559.875	136.375	205.125	4	52.25	0	16	0	3.875	0	0	0	0	282.336	151.16499	627	166	48	11	122	50
Paracetamol	Phenazine	Yes	Pa TS	O=C(Nc1ccc(O)cc1)C	n1c2c(nc3c1cccc3)cccc2	2.6221473	0.001414214	-46027.703	-47471.254	-211907.94	-259465.22	-59.09457	92.970734	-8.4655199	-8.97822	8.4655199	8.97822	0.25455999	-1.26765	22.785137	28.654345	342.47772	376.48923	342.47772	376.48923	1	1	1	1	0	0	0	0	2	2	6	14	20	22	2	0	4	2	11	14	7	12	31.909237	29.087946	1.5954618	1.3221793	8	12	0	0	0	9	8	0	1	2	2	0	0	0	0	2.2054572	1.7054343	-2.2998581	-2.1668186	-0.61590123	-0.6925258	0.62525588	0.69619167	2.2784643	2.1488271	-2.3489609	-2.0125177	-0.55154735	-0.60506147	0.67019856	0.78018481	2.3865898	2.3172657	-1.9821142	-1.8270792	-0.44730929	-0.50422275	0.78438872	0.89069259	2.5906546	2.4932168	11.456863	11.385656	1	0	0.090909094	0	6	16	20	24	1	0	11	16	2	1	2	0	0.18181819	0	13	8	0	0	8.2675848	9.3804693	6.1648631	7.5132294	4.809401	6.6188021	5.5604777	7.9662552	5.1815405	6.932653	3.2490981	4.5491276	2.3213673	3.6547005	3.2103434	5.2996597	0	0	0	0	1.0283333	0.99770242	0.74203622	0.70739037	7	7	-13.880193	62.478642	5.5964031	3.5905027	-42.233067	33.786407	-31.804945	41.371162	0.000179171	0.000728588	0	0	2.58E+11	4.09E+08	-3.8982153	-0.5557636	2.58E+11	4.09E+08	-16.360397	-4.7986374	3.7313185	13.069816	10.004702	10.868072	8.5968523	4.4464307	10.428119	7.5847578	-0.81409049	-0.73783058	-0.45780459	-0.43848753	0.082701199	0.069481283	2.0724747	2.226356	-0.99736053	-0.70226282	-0.31261334	-0.322164	0.12389528	0.15209433	2.2220063	2.382179	-0.46823248	-0.40031409	-0.23143777	-0.21574421	0.20670979	0.21270888	2.373507	2.5586841	0.025435461	1.32E-06	2.8072677	3.9627328	7.0392466	3.1651392	2.7336121	3.1651392	1.0882716	2.6837547	1.0881463	2.6865876	-1.4732229	-3.4027646	0	0	4.4597535	7.4893193	4.2467012	5.5936103	-0.001280073	0.007016566	9.8922091	14	14	9.1508179	1.0098538	1.042676	0.000763623	0.004197773	9.090909	9.2421875	4.1326532	3.8677685	3.2653062	1.76	6.1692924	5.8235974	2.6813617	2.3394856	2.0340402	1.0314344	1.5038276	0.97315878	3	2	2	0	0	0	0.889	2.9295299	-1.23238	-2.4995601	3.1528637	0.001414214	-46165.371	-47506.563	-211401.44	-259307.97	-63.83979	71.806541	-8.8845196	-8.9121799	8.8845196	8.9121799	0.086259998	-1.24836	4.2307181	5.6339121	1	0.14663438	0.17374657	0.88946933	0.82625484	6	16	1	3	1	0	0	0	1.091136	0.86258876	-1.091136	-0.86258876	0.20358108	0.10420489	0.32977641	0.28243273	38.243385	0	25.520063	60.921291	0	0	8.6190128	0	23.273705	0	0	0	0	0	49.019615	49.019615	0	49.019615	0	0	0	0	11.365152	13.566921	0	7.9044313	0	0.73069018	0.93327397	0.42426834	0.64232469	0.12923095	0.066726007	0.26930982	0.066726007	0.57573169	0.35767534	0.14007887	0	121.40208	158.96053	70.490967	109.40438	21.471352	11.365152	44.745056	11.365152	95.656166	60.921291	23.273705	0	0.42857143	0.42857143	0.75	0.75	2.3593779	0.002236068	-42345.938	-43076.055	-206280.09	-252086.09	-64.435822	78.906776	-8.5842695	-8.9309101	8.5842695	8.9309101	0.14544	-1.46141	998.0589	1336.7172	143.75471	232.24985	872.00146	1104.4683	980.36157	1336.7162	158.908	1096.5732	746.61365	142.35681	92.537231	97.787117	166.14714	170.32568	166.14714	170.32568	4	4	0	0	2.5695226	2.7235184	1	3	0.72727275	1	1.3506	2.783	25.385227	0	23.269535	33.57106	23.862217	0	0	0	0	0	0	0	0	0	70.572739	149.72202	0	0	41.326191	0	4.2410498	5.7044001	23.862217	0	25.385227	33.57106	0	0	5.2434282	0	20.767498	8.5765476	70.572739	141.14548	5.2587838	0	33.326015	0	2.6814387	2.9484878	1.2461143	1.465181	0.4276492	0.003392182	49.330002	25.780001	0.68403846	0.64206427	4.4594316	5	2.5872664	2.5695729	6.5690522	7.3165565	166.14714	170.32568	203.71646	254.75327	147	180.625	175.56148	196.41495	13.566921	11.365152	5.6825762	0	107.8005	153.26616	12.949531	0	32.816418	11.365152	1.42339	0.062192727	0.20253021	0.28117222	2.9295132	2.8127708	2.310179	2.0059102	1.2408469	0.94103312	0.53220707	0.32914749	0.21274824	0.18237582	0.03194708	0.084081881	0	0.012925644	0	0	441.375	614.5	257	353.75	191.875	266.5	162.5	237.75	137.25	206.5	101.25	169.375	62	93.5	29.375	48.25	6.5383482	0.5	0.86602539	0.5	6.4031243	0.70710677	0.5	0.5	0.70710677	0.5	0.86602539	0.70710677	-2.1081312	-2.5414517	-2.0949643	-2.5133309	-2.0442076	-2.4932578	-4.6884875	-5.3869624	-4.546155	-5.3711042	-4.4195576	-5.3320613	1.1931926	1.1850466	184.875	191.75	225.125	217.875	134.25	140.5	45.25	48.25	15.5	21.125	2.75	8.75	0	1.25	0	0	0.1009772	0.079268292	0.016923077	0.036803365	0.38018149	0.022030402	0.45126364	0.064441673	0.6897828	0.053583175	0.80959594	0.098753192	0.90600407	0.055313744	0.64773017	0.063576661	0.93258959	0.055081993	1.2423031	0.32089883	0.20847005	0.010963202	0.54942191	0.011977747	0.76547641	0.10207973	0.86720431	0.058067016	0.870175	0.072006583	1.7265495	0.71794939	0	4.3492913	0	0	1.2569081	1.3333147	303.52258	334.59842	381.5	446.125	744.75	802.625	430.25	387.25	186.5	155.5	61.25	48.25	19.375	21.125	2.75	8.75	0	1.25	0	0	559.875	610.875	205.125	169.375	52.25	15	16	0	3.875	0	0	0	0	0	151.16499	180.20999	166	279	11	21	50	76
Paracetamol	Piperazine	Yes	Pa TS	O=C(Nc1ccc(O)cc1)C	N1CCNCC1	2.6221473	0.001	-46027.703	-24538.611	-211907.94	-104162.92	-59.09457	-0.34525999	-8.4655199	-9.19034	8.4655199	9.19034	0.25455999	3.2418799	22.785137	15.90793	342.47772	258.43991	342.47772	258.43991	1	1	1	1	0	0	0	0	2	2	6	0	20	16	2	2	4	4	11	6	7	4	31.909237	20.78072	1.5954618	1.298795	8	4	0	0	0	9	10	0	1	2	2	0	0	0	0	2.2054572	2	-2.2998581	-2.7025909	-0.61590123	-0.56982118	0.62525588	0.61983103	2.2784643	2.5926416	-2.3489609	-2.9190166	-0.55154735	-0.58366477	0.67019856	0.64105654	2.3865898	2.4168053	-1.9821142	-2.4140713	-0.44730929	-0.46107498	0.78438872	0.71948975	2.5906546	2.8707948	11.456863	12.25207	1	0	0.090909094	0	6	0	20	16	1	0	11	6	2	2	2	0	0.18181819	0	13	16	0	0	8.2675848	4.2426405	6.1648631	3.8284271	4.809401	2.8284271	5.5604777	2.8284271	5.1815405	3	3.2490981	2.4142137	2.3213673	1	3.2103434	1	0	0	0	0	1.0283333	0.88916641	0.74203622	0.66112036	7	3	-13.880193	48.782459	5.5964031	0.53067142	-42.233067	42.081726	-31.804945	44.711136	0.000179171	0	0	0	2.58E+11	3.24E+10	-3.8982153	-0.11976678	2.58E+11	3.24E+10	-16.360397	-8.3469267	3.7313185	0.56440115	10.004702	2.2167048	8.5968523	2.9762516	10.428119	2.6294117	-0.81409049	-0.84681696	-0.45780459	-0.37238386	0.082701199	0.12568134	2.0724747	2.1295755	-0.99736053	-1.1704868	-0.31261334	-0.42841271	0.12389528	0.19059379	2.2220063	2.0107043	-0.46823248	-0.50859147	-0.23143777	-0.22097288	0.20670979	0.1919035	2.373507	2.3671522	0.025435461	0.21956401	2.8072677	4.1793952	7.0392466	1.9295106	2.7336121	1.1065019	1.0882716	-3.1484244	1.0881463	-0.4928816	-1.4732229	-0.048576102	0	0	4.4597535	0	4.2467012	2.4814048	-0.001280073	1.0041246	9.8922091	14	14	4.3241668	1.0098538	1.0541807	0.000763623	3.6781437	9.090909	4.1666665	4.1326532	2.2222223	3.2653062	1.3333334	6.1692924	4.1666665	2.6813617	2.2222223	2.0340402	1.3333334	1.5038276	1.5432099	3	2	2	2	0	0	0.889	-0.84399998	-1.23238	0.72674	3.1528637	0.001732051	-46165.371	-24638.209	-211401.44	-104005.1	-63.83979	-4.1345501	-8.8845196	-9.9474401	8.8845196	9.9474401	0.086259998	3.03406	4.2307181	2.4972975	0	0.14663438	0.53461492	0.88946933	0.57571298	6	6	1	1	1	2	0	0	1.091136	0.62714499	-1.091136	-0.62714499	0.20358108	0.19457321	0.32977641	0.5	38.243385	86.892387	25.520063	0	0	17.238026	8.6190128	0	23.273705	0	0	0	0	0	49.019615	0	0	0	0	0	0	0	0	13.566921	0	7.9044313	0.27378201	0.73069018	0.99737769	0.42426834	0.002622328	0.12923095	0.002622328	0.26930982	0.002622328	0.57573169	0.99737769	0.14007887	0	121.40208	104.13042	70.490967	0.27378201	21.471352	0.27378201	44.745056	0.27378201	95.656166	104.13042	23.273705	0	0.42857143	0	0.75	0	2.3593779	0.003	-42345.938	-21977.328	-206280.09	-100381.89	-64.435822	-2.5362899	-8.5842695	-9.1325998	8.5842695	9.1325998	0.14544	2.7293501	998.0589	208.7991	143.75471	105.79124	872.00146	113.92387	980.36157	197.88309	158.908	94.63221	746.61365	102.80338	92.537231	11.363506	166.14714	104.4042	166.14714	104.4042	4	3	0	0	2.5695226	1.5569222	1	1	0.72727275	1	1.3506	-0.82080001	25.385227	36.0215	23.269535	0	23.862217	0	0	73.758316	0	0	0	0	0	0	70.572739	0	0	0	41.326191	0	4.2410498	2.57394	23.862217	0	25.385227	0	0	36.0215	5.2434282	0	20.767498	0	70.572739	0	5.2587838	73.758316	33.326015	0	2.6814387	1.3663754	1.2461143	1.3033189	0.4276492	0.64025152	49.330002	24.059999	0.68403846	0.91829586	4.4594316	3.5849626	2.5872664	1.5219281	6.5690522	4.7821221	166.14714	104.4042	203.71646	130.29095	147	96.875	175.56148	119.77174	13.566921	0	5.6825762	0	107.8005	81.198021	12.949531	0	32.816418	11.365152	1.42339	0.11150789	0.20253021	0.1252847	2.9295132	3.1332092	2.310179	2.1149178	1.2408469	1.4132547	0.53220707	0.70211411	0.21274824	0.34254918	0.03194708	0.11453044	0	0.006296312	0	0	441.375	211.875	257	114.375	191.875	101.125	162.5	87.625	137.25	68.375	101.25	44.5	62	0.375	29.375	0	6.5383482	4.0311289	0.86602539	5.2201533	6.4031243	3.8078866	0.5	7.1589108	0.70710677	0.5	0.86602539	7.1763501	-2.1081312	-1.4206333	-2.0949643	-1.4197881	-2.0442076	-1.4002115	-4.6884875	-5.2237062	-4.546155	-5.1418891	-4.4195576	-5.0683794	1.1931926	1.1290854	184.875	141.75	225.125	172.75	134.25	105.875	45.25	40.25	15.5	16.625	2.75	5.75	0	0.5	0	0	0.1009772	0.23733003	0.016923077	0.084165476	0.38018149	0.028502706	0.45126364	0.034058701	0.6897828	0.074199446	0.80959594	0.089773685	0.90600407	0.089322336	0.64773017	0.15929192	0.93258959	3.6804886	1.2423031	0	0.20847005	0.012746068	0.54942191	0.031518634	0.76547641	0.000970438	0.86720431	0.01685958	0.870175	0.069933273	1.7265495	0.2557365	0	1.7941841	0	0	1.2569081	1.1567937	303.52258	217.84352	381.5	252	744.75	556	430.25	330.375	186.5	173.75	61.25	62.5	19.375	24	2.75	7.375	0	0.5	0	0	559.875	414.25	205.125	157.625	52.25	67.875	16	22.25	3.875	7.375	0	1.625	0	0	151.16499	86.138	166	27	11	3	50	24
Hydroquinone	p-phenylenediamine	Yes	DB	Oc1ccc(O)cc1	Nc1ccc(N)cc1	2.2655861	0.005	-34394.949	-29802.592	-132538.2	-127895.94	-65.657272	19.798691	-8.7336998	-7.9151602	8.7336998	7.9151602	0.23301999	0.64095998	16.164759	18.094343	274.88693	286.86008	274.88693	286.86008	1	1	1	1	0	0	0	0	2	0	6	6	14	16	2	2	4	2	8	8	6	6	20.283419	22.490225	1.4488156	1.4056391	6	6	0	0	0	6	8	0	0	2	2	0	0	0	0	2.2646422	2.2646422	-2.1692731	-2.25861	-0.75684702	-0.64262253	0.79791343	0.70335668	2.1309874	2.1586821	-1.9700137	-2.3604908	-0.70276606	-0.53807992	0.79322523	0.80591482	2.3751178	2.3375759	-1.8550557	-1.8974247	-0.59695941	-0.49986199	0.9400999	0.85431087	2.4445145	2.517652	6.5592418	7.4256558	0	0	0	0	6	6	14	16	0	0	8	8	1	2	0	0	0	0	8	10	0	0	5.9831276	5.9831276	4.2038283	4.4641018	3.309401	3.309401	3.9831276	3.9831276	3.7876937	3.7876937	2.2685809	2.3987174	1.8213673	1.8213673	2.6329932	2.6329932	0	0	0	0	1.0499356	0.97098988	0.75463432	0.68353575	5	5	0.53364009	-12.533416	5.5413613	5.2359018	-14.992929	-26.158834	-11.889457	-23.130842	8.16E-15	-5.17E-14	0	0	3.66E+11	2.50E+10	-2.503916	-0.39757225	3.66E+11	2.50E+10	-13.231646	-12.23475	3.250742	4.3149548	4.6241078	8.0584984	3.6309934	1.046569	3.1034725	3.0279937	-0.76621825	-0.817276	-0.46372244	-0.38142705	0.18543673	0.082793966	1.8931462	1.9630519	-0.76267397	-1.334956	-0.311885	-0.26386139	0.15752824	0.16445385	2.110517	2.1319916	-0.43245378	-0.4092896	-0.25147852	-0.21605732	0.28108415	0.19305076	2.1841278	2.2864923	0	0	1.7703366	2.1870406	4.9581981	4.9816713	1.4276696	0.43049994	0.85245848	0.56855571	0.85214829	0.56855571	-0.91941267	-0.91718298	0	0	3.4274228	3.526207	3.0372181	3.3541496	-0.003532042	0	9.4504375	14	14	14	1.0237448	1	0.002109406	0	6.125	6.125	2.52	2.52	1.8	1.8	4.3645353	3.716748	1.6948504	1.4002867	1.1498824	0.92399871	0.9246543	0.65056413	2	2	2	4	0	0	1.29	0.56199998	-0.66097999	-0.82664001	2.2433197	2.9176536	-34511.742	-29857.625	-132479.31	-127713.14	-73.92952	22.524099	-8.5236101	-8.34056	8.5236101	8.34056	0.12799001	0.26537001	3.030412	3.2799263	1	0.21303344	0.21634583	0.78696656	0.78365415	6	6	1	1	0	0	0	0	0.8377021	0.77509761	-0.8377021	-0.77509761	0.25941595	0.15987761	0.42954472	0.38995603	0	13.399102	33.978584	17.061544	0	34.476051	0	0	20.648346	0	0	0	0	0	49.019615	49.019615	0	0	0	0	0	0	0	0	0	15.535081	13.302238	0.69640094	0.89547074	0.54164976	0.48972625	0.13034795	0.10452923	0.30359903	0.10452923	0.45835027	0.51027375	0.17325108	0	82.998199	113.95631	64.554695	62.321854	15.535081	13.302238	36.183426	13.302238	54.626926	64.936699	20.648346	0	0.40000001	0.40000001	0.66666669	0.66666669	2.2192328	0.098163128	-32066.877	-26719.938	-129397.34	-123348.09	-65.979332	19.527929	-8.7619305	-8.0664597	8.7619305	8.0664597	0.17335001	0.41558	427.53601	430.65045	91.079468	93.169426	336.45654	337.48102	427.53601	430.65045	149.84116	146.74847	277.69485	283.90198	0	0	119.18163	127.25855	119.18163	127.25855	3	3	0	0	1.9704664	1.9955437	1	1	1	1	1.0978	0.85100001	50.770454	65.794373	0	0	0	0	0	0	0	0	0	0	0	0	70.572739	70.572739	0	0	10.486856	5.513495	2.97716	3.52668	0	0	50.770454	0	0	0	10.486856	0	0	5.513495	70.572739	136.36711	0	0	0	0	1.8412997	2.1012857	1.3539026	1.3138778	0	0	40.459999	52.040001	0.8112781	0.8112781	4	4	1.9905418	1.9905418	5.649457	5.649457	119.18163	127.25855	145.91438	158.21265	104.875	111.375	127.77341	140.64769	0	0	0	35.484978	80.151016	76.63308	0	0	27.133842	35.484978	2.1986532	0.11698899	0.28940561	0.2688309	3.0693126	3.1399655	2.5533705	2.7670372	1.0295597	1.2006347	0.43906951	0.49108005	0.17743479	0.19397895	0.020964067	0.007655368	0	0	0	0	367.375	396.375	208.5	230.75	151.375	164.75	132.5	139.75	113.875	120.75	98.25	105.375	57.875	70.875	22.375	34.375	6.5	0.5	0.5	6.5	6.5192022	6.5192022	0.5	5	0.5	0.5	1	5.0249376	-1.9749132	-2.0616775	-1.949054	-2.0426874	-1.9296148	-2.0232537	-4.4403486	-4.5447783	-4.4254093	-4.5178375	-4.3248544	-4.410069	1.1331062	1.1432456	169.5	53.25	200	48.25	93.375	14.25	32.25	1.125	11.5	-2.25	1.25	-0.5	0	0	0	0	0.0867052	0.076631263	0.010377359	0.00805009	0.33929408	0.061005209	0.32038036	0.03119386	0.30413321	0.097029246	0.35941282	0.047501866	0.47265422	0.064759851	0.52830249	0.10251289	0.44361633	0.15673894	0.69890308	0.43834636	0.2438675	0.016380716	0.5475356	0.02512984	0.9750604	0.027653841	1.3431569	0.20482162	1.8991296	0.024998229	2.5391667	0.56157774	0	0	0	0	1.2089783	1.213348	240.49232	248.79506	290.75	301.875	605.5	679	328.875	393.375	121.5	144.375	39.375	45.375	13.125	12.625	1.375	1.125	0	0	0	0	436	625.75	128.875	345.125	28.125	130.125	7.125	44.25	1.625	14.875	0.125	1.625	0	0	110.112	108.144	62	62	7	7	36	36
Hydroquinone	Pyrazine	Yes	DB	Oc1ccc(O)cc1	n1ccncc1	2.2655861	0	-34394.949	-22604.596	-132538.2	-79007.875	-65.657272	44.214161	-8.7336998	-10.24874	8.7336998	10.24874	0.23301999	-0.32640001	16.164759	11.907172	274.88693	228.72496	274.88693	228.72496	1	1	1	1	0	0	0	0	2	2	6	6	14	10	2	0	4	2	8	6	6	4	20.283419	15.219281	1.4488156	1.5219281	6	4	0	0	0	6	4	0	0	2	2	0	0	0	0	2.2646422	2.1176472	-2.1692731	-2.0101881	-0.75684702	-0.59962153	0.79791343	0.74442798	2.1309874	1.9831575	-1.9700137	-1.9561965	-0.70276606	-0.53807992	0.79322523	0.80591482	2.3751178	2.0534561	-1.8550557	-1.7178526	-0.59695941	-0.49986199	0.9400999	0.85431087	2.4445145	2.2660894	6.5592418	7.0128279	0	0	0	0	6	6	14	10	0	0	8	6	1	1	0	0	0	0	8	4	0	0	5.9831276	4.2426405	4.2038283	3.2038283	3.309401	2.309401	3.9831276	2.8284271	3.7876937	3	2.2685809	1.6994622	1.8213673	0.66666669	2.6329932	1	0	0	0	0	1.0499356	0.9811945	0.75463432	0.72336394	5	3	0.53364009	35.743324	5.5413613	0.59892571	-14.992929	23.549221	-11.889457	27.77965	8.16E-15	-1.12E-14	0	0	3.66E+11	1.80E+10	-2.503916	-0.68722385	3.66E+11	1.80E+10	-13.231646	-11.977596	3.250742	5.8094997	4.6241078	3.5007806	3.6309934	1.5552475	3.1034725	4.2304296	-0.76621825	-0.74002272	-0.46372244	-0.33154434	0.18543673	0.11348952	1.8931462	1.6474221	-0.76267397	-0.73334336	-0.311885	-0.26386139	0.15752824	0.16445385	2.110517	1.7114443	-0.43245378	-0.40909985	-0.25147852	-0.21605732	0.28108415	0.19305076	2.1841278	1.9240543	0	0	1.7703366	3.9105396	4.9581981	2.2560844	1.4276696	2.2560844	0.85245848	0.43181372	0.85214829	0.43190971	-0.91941267	-0.85416585	0	0	3.4274228	3.0612385	3.0372181	2.382947	-0.003532042	0.000224868	9.4504375	14	14	10.647975	1.0237448	1.002116	0.002109406	0.000134073	6.125	4.1666665	2.52	2.2222223	1.8	1.3333334	4.3645353	2.447154	1.6948504	1.133854	1.1498824	0.58609843	0.9246543	0.46245256	2	2	2	0	0	0	1.29	-0.36247	-0.66097999	1.1314	2.2433197	0	-34511.742	-22636.314	-132479.31	-79164.305	-73.92952	37.75877	-8.5236101	-10.02243	8.5236101	10.02243	0.12799001	-0.41705999	3.030412	2.4177234	0	0.21303344	0.49673647	0.78696656	0.50326353	6	6	1	1	0	0	0	0	0.8377021	0.52051681	-0.8377021	-0.52051681	0.25941595	0.16230682	0.42954472	0.5	0	66.983665	33.978584	17.061544	0	0	0	0	20.648346	0	0	0	0	0	49.019615	0	0	0	0	0	0	0	0	0	11.365152	15.535081	0	0.69640094	0.88088137	0.54164976	0.11911864	0.13034795	0.11911864	0.30359903	0.11911864	0.45835027	0.88088137	0.17325108	0	82.998199	84.045204	64.554695	11.365152	15.535081	11.365152	36.183426	11.365152	54.626926	84.045204	20.648346	0	0.40000001	0	0.66666669	0	2.2192328	0	-32066.877	-19813.996	-129397.34	-75031.852	-65.979332	39.32045	-8.7619305	-10.15572	8.7619305	10.15572	0.17335001	-0.44380999	427.53601	169.46306	91.079468	84.178474	336.45654	85.284576	427.53601	169.46306	149.84116	84.352745	277.69485	85.110313	0	0	119.18163	95.410355	119.18163	95.410355	3	3	0	0	1.9704664	1.4546161	1	1	1	1	1.0978	0.47659999	50.770454	0	0	33.57106	0	0	0	0	0	0	0	0	0	0	70.572739	68.85743	0	0	10.486856	0	2.97716	2.2032001	0	0	50.770454	33.57106	0	0	10.486856	0	0	0	70.572739	68.85743	0	0	0	0	1.8412997	1.5282589	1.3539026	1.0994751	0	0	40.459999	25.780001	0.8112781	0.91829586	4	3.5849626	1.9905418	1.5219281	5.649457	4.7821221	119.18163	95.410355	145.91438	110.71882	104.875	81.625	127.77341	102.75257	0	11.365152	0	0	80.151016	81.198021	0	0	27.133842	11.365152	2.1986532	0.088741355	0.28940561	0.18055959	3.0693126	3.2414808	2.5533705	2.3905494	1.0295597	1.1426501	0.43906951	0.59040356	0.17743479	0.32332164	0.020964067	0.12623182	0	0	0	0	367.375	308.375	208.5	170.25	151.375	127.625	132.5	117.25	113.875	104.125	98.25	84.75	57.875	42.625	22.375	17.125	6.5	0.5	0.5	6.5	6.5192022	6.5192022	0.5	0.5	0.5	1.4142135	1	1.118034	-1.9749132	-2.0302255	-1.949054	-2.0295265	-1.9296148	-1.9774215	-4.4403486	-4.6810489	-4.4254093	-4.6777701	-4.3248544	-4.6761603	1.1331062	1.0986651	169.5	209.875	200	231.875	93.375	134	32.25	51	11.5	21.625	1.25	6.75	0	0	0	0	0.0867052	0.16944173	0.010377359	0.057569295	0.33929408	0.050500866	0.32038036	0.020168122	0.30413321	0.063122965	0.35941282	0.037563592	0.47265422	0.060746685	0.52830249	0.13803244	0.44361633	0.19465989	0.69890308	0.76347905	0.2438675	0.010528321	0.5475356	0.040607344	0.9750604	0.065167934	1.3431569	0.004440967	1.8991296	0.038701672	2.5391667	0.018343469	0	0	0	0	1.2089783	1.1627003	240.49232	202.76077	290.75	235.75	605.5	566.125	328.875	300.875	121.5	134.25	39.375	51	13.125	21.625	1.375	6.75	0	0	0	0	436	356.25	128.875	69	28.125	0.25	7.125	0	1.625	0	0.125	0	0	0	110.112	80.089996	62	27	7	3	36	24
Paracetamol	Pyrazine	No	Pa TS	O=C(Nc1ccc(O)cc1)C	n1ccncc1	2.6221473	0	-46027.703	-22604.596	-211907.94	-79007.875	-59.09457	44.214161	-8.4655199	-10.24874	8.4655199	10.24874	0.25455999	-0.32640001	22.785137	11.907172	342.47772	228.72496	342.47772	228.72496	1	1	1	1	0	0	0	0	2	2	6	6	20	10	2	0	4	2	11	6	7	4	31.909237	15.219281	1.5954618	1.5219281	8	4	0	0	0	9	4	0	1	2	2	0	0	0	0	2.2054572	2.1176472	-2.2998581	-2.0101881	-0.61590123	-0.59962153	0.62525588	0.74442798	2.2784643	1.9831575	-2.3489609	-1.9561965	-0.55154735	-0.53807992	0.67019856	0.80591482	2.3865898	2.0534561	-1.9821142	-1.7178526	-0.44730929	-0.49986199	0.78438872	0.85431087	2.5906546	2.2660894	11.456863	7.0128279	1	0	0.090909094	0	6	6	20	10	1	0	11	6	2	1	2	0	0.18181819	0	13	4	0	0	8.2675848	4.2426405	6.1648631	3.2038283	4.809401	2.309401	5.5604777	2.8284271	5.1815405	3	3.2490981	1.6994622	2.3213673	0.66666669	3.2103434	1	0	0	0	0	1.0283333	0.9811945	0.74203622	0.72336394	7	3	-13.880193	35.743324	5.5964031	0.59892571	-42.233067	23.549221	-31.804945	27.77965	0.000179171	-1.12E-14	0	0	2.58E+11	1.80E+10	-3.8982153	-0.68722385	2.58E+11	1.80E+10	-16.360397	-11.977596	3.7313185	5.8094997	10.004702	3.5007806	8.5968523	1.5552475	10.428119	4.2304296	-0.81409049	-0.74002272	-0.45780459	-0.33154434	0.082701199	0.11348952	2.0724747	1.6474221	-0.99736053	-0.73334336	-0.31261334	-0.26386139	0.12389528	0.16445385	2.2220063	1.7114443	-0.46823248	-0.40909985	-0.23143777	-0.21605732	0.20670979	0.19305076	2.373507	1.9240543	0.025435461	0	2.8072677	3.9105396	7.0392466	2.2560844	2.7336121	2.2560844	1.0882716	0.43181372	1.0881463	0.43190971	-1.4732229	-0.85416585	0	0	4.4597535	3.0612385	4.2467012	2.382947	-0.001280073	0.000224868	9.8922091	14	14	10.647975	1.0098538	1.002116	0.000763623	0.000134073	9.090909	4.1666665	4.1326532	2.2222223	3.2653062	1.3333334	6.1692924	2.447154	2.6813617	1.133854	2.0340402	0.58609843	1.5038276	0.46245256	3	2	2	0	0	0	0.889	-0.36247	-1.23238	1.1314	3.1528637	0	-46165.371	-22636.314	-211401.44	-79164.305	-63.83979	37.75877	-8.8845196	-10.02243	8.8845196	10.02243	0.086259998	-0.41705999	4.2307181	2.4177234	0	0.14663438	0.49673647	0.88946933	0.50326353	6	6	1	1	1	0	0	0	1.091136	0.52051681	-1.091136	-0.52051681	0.20358108	0.16230682	0.32977641	0.5	38.243385	66.983665	25.520063	17.061544	0	0	8.6190128	0	23.273705	0	0	0	0	0	49.019615	0	0	0	0	0	0	0	0	13.566921	11.365152	7.9044313	0	0.73069018	0.88088137	0.42426834	0.11911864	0.12923095	0.11911864	0.26930982	0.11911864	0.57573169	0.88088137	0.14007887	0	121.40208	84.045204	70.490967	11.365152	21.471352	11.365152	44.745056	11.365152	95.656166	84.045204	23.273705	0	0.42857143	0	0.75	0	2.3593779	0	-42345.938	-19813.996	-206280.09	-75031.852	-64.435822	39.32045	-8.5842695	-10.15572	8.5842695	10.15572	0.14544	-0.44380999	998.0589	169.46306	143.75471	84.178474	872.00146	85.284576	980.36157	169.46306	158.908	84.352745	746.61365	85.110313	92.537231	0	166.14714	95.410355	166.14714	95.410355	4	3	0	0	2.5695226	1.4546161	1	1	0.72727275	1	1.3506	0.47659999	25.385227	0	23.269535	33.57106	23.862217	0	0	0	0	0	0	0	0	0	70.572739	68.85743	0	0	41.326191	0	4.2410498	2.2032001	23.862217	0	25.385227	33.57106	0	0	5.2434282	0	20.767498	0	70.572739	68.85743	5.2587838	0	33.326015	0	2.6814387	1.5282589	1.2461143	1.0994751	0.4276492	0	49.330002	25.780001	0.68403846	0.91829586	4.4594316	3.5849626	2.5872664	1.5219281	6.5690522	4.7821221	166.14714	95.410355	203.71646	110.71882	147	81.625	175.56148	102.75257	13.566921	11.365152	5.6825762	0	107.8005	81.198021	12.949531	0	32.816418	11.365152	1.42339	0.088741355	0.20253021	0.18055959	2.9295132	3.2414808	2.310179	2.3905494	1.2408469	1.1426501	0.53220707	0.59040356	0.21274824	0.32332164	0.03194708	0.12623182	0	0	0	0	441.375	308.375	257	170.25	191.875	127.625	162.5	117.25	137.25	104.125	101.25	84.75	62	42.625	29.375	17.125	6.5383482	0.5	0.86602539	6.5	6.4031243	6.5192022	0.5	0.5	0.70710677	1.4142135	0.86602539	1.118034	-2.1081312	-2.0302255	-2.0949643	-2.0295265	-2.0442076	-1.9774215	-4.6884875	-4.6810489	-4.546155	-4.6777701	-4.4195576	-4.6761603	1.1931926	1.0986651	184.875	209.875	225.125	231.875	134.25	134	45.25	51	15.5	21.625	2.75	6.75	0	0	0	0	0.1009772	0.16944173	0.016923077	0.057569295	0.38018149	0.050500866	0.45126364	0.020168122	0.6897828	0.063122965	0.80959594	0.037563592	0.90600407	0.060746685	0.64773017	0.13803244	0.93258959	0.19465989	1.2423031	0.76347905	0.20847005	0.010528321	0.54942191	0.040607344	0.76547641	0.065167934	0.86720431	0.004440967	0.870175	0.038701672	1.7265495	0.018343469	0	0	0	0	1.2569081	1.1627003	303.52258	202.76077	381.5	235.75	744.75	566.125	430.25	300.875	186.5	134.25	61.25	51	19.375	21.625	2.75	6.75	0	0	0	0	559.875	356.25	205.125	69	52.25	0.25	16	0	3.875	0	0	0	0	0	151.16499	80.089996	166	27	11	3	50	24
Artemisinin	Resorcinol	Yes	LitP	O=C1C(C)C2C34OOC(C)(OC3O1)CCC4C(C)CC2	Oc1cc(O)ccc1	3.8050928	2.4382174	-88182.25	-34395.754	-667016.75	-132857.98	-154.65057	-66.46315	-10.56012	-9.1251497	10.56012	9.1251497	0.87564999	0.36612001	45.079445	16.164759	456.67719	273.17017	456.67719	273.17017	0	1	0	1	1	0	1	0	4	2	0	6	42	14	0	2	4	4	20	8	12	6	58.156837	20.283419	1.3846866	1.4488156	15	6	0	0	0	22	6	0	0	0	5	2	0	0	0	1.8182865	2.3050578	-2.8763011	-2.1693695	-0.46847317	-0.87551117	0.48142555	0.8761124	2.9546874	2.1322494	-2.9138391	-1.9700719	-0.40296918	-0.81139475	0.52481794	0.84904242	2.9398463	2.3790448	-2.6583734	-1.8555076	-0.33618459	-0.69520259	0.60764611	1.0306195	3.1623287	2.4450631	30.756554	6.5592418	0	0	0	0	0	6	45	14	1	0	23	8	3	1	0	0	0	0	44	8	0	0	14.120955	5.9831276	12.25642	4.2038283	10.215178	3.309401	10.292529	3.9831276	9.4617796	3.7876937	7.713058	2.2685809	6.0543661	1.8213673	6.0990243	2.6329932	7	0	7	0	1.0725014	1.0400189	0.76930565	0.75463432	7	4	67.720932	-0.074042231	15.392588	5.6315002	-3.2059937	-16.385443	10.423069	-13.278848	0.004222634	5.47E-14	0	0	2.59E+12	4.42E+11	-9.7782021	-2.4571609	2.59E+12	4.42E+11	-3.9392874	-13.482315	8.5961571	3.1525507	13.212008	4.6157317	33.304897	4.4207549	13.629063	3.1065955	-0.79150105	-0.76506907	-0.38651478	-0.49931419	-0.01928976	0.2158127	3.1303203	1.8941683	-0.89714968	-0.76453787	-0.31035468	-0.35057425	-0.002505066	0.17057143	3.1423492	2.1126347	-0.53425395	-0.43065318	-0.21040775	-0.27356306	0.10722204	0.3212254	3.3267074	2.1847968	0.21797732	0	6.1551886	1.7215518	6.7819748	4.9430375	6.7819748	1.2960355	0.72404015	0.87958956	0.72404015	0.87898666	-2.328289	-0.93561196	0	0	0.95388722	3.4368148	7.165029	3.0384791	0	-0.007355977	14	9.1301527	14	14	1	1.0444216	0	0.004401583	13.648394	6.125	4.2631578	2.52	1.6952908	1.8	13.022482	4.3645353	4.0571489	1.6948504	1.6103241	1.1498824	2.6417074	0.9246543	5	2	0	2	0	0	3.582	1.327	-3.4716799	-0.66097999	3.2725534	2.2077332	-88505.227	-34512.574	-655666.63	-132829.56	-124.02571	-74.761917	-10.87649	-8.8797503	10.87649	8.8797503	0.70187002	0.19454999	7.0486565	3.030412	0	0.54197603	0.31880465	0.76507992	0.68119538	19	6	4	1	1	0	0	0	1.578668	0.84212607	-1.578668	-0.84212607	0.169572	0.25805473	0.19891214	0.42719254	98.274422	0	4.2653861	33.978584	0	0	0	0	12.263453	20.648346	14.708499	0	0	0	44.851616	36.764713	37.495354	12.254904	0	7.2334704	0	7.2334704	0	16.070677	0	2.503756	15.535081	0.78448415	0.69640094	0.47116494	0.54164976	0.10538135	0.13034795	0.21551585	0.30359903	0.52883506	0.45835027	0.1101345	0.17325108	192.12025	82.998199	115.38834	64.554695	25.807903	15.535081	52.779854	36.183426	129.51176	54.626926	26.971952	20.648346	0.42857143	0.25	0.75	0.33333334	3.6450274	2.1368177	-82636.43	-32067.957	-653627.19	-129736.14	-158.23212	-67.060379	-10.78035	-9.1284504	10.78035	9.1284504	-0.15042999	0.32064	2210.6523	410.51202	1038.6576	130.87314	1466.22	279.63889	1916.4272	410.51202	1121.4878	240.84265	776.37323	169.66937	312.79126	0	244.9001	119.18163	244.9001	119.18163	4	3	1	0	2.7981894	1.930837	4	1	0.1	1	2.3949001	1.0978	0	50.770454	7.7454643	0	81.819725	0	0	0	17.643185	0	0	0	0	0	0	70.572739	75.473625	0	99.978043	10.486856	6.8046999	2.97716	73.293228	0	0	50.770454	17.643185	0	8.5265026	10.486856	0	0	75.473625	70.572739	7.7454643	0	99.978043	0	2.4099162	1.8268703	1.8617485	1.3706864	1.1251426	0	53.990002	40.459999	0.51481563	0.8112781	5.523562	4	2.5399911	1.892153	8.4195395	5.6637831	244.9001	119.18163	367.00107	145.91438	263.25	105.875	281.14902	127.82165	30.537619	0	0	0	160.29349	80.151016	33.029301	0	30.537619	27.133842	5.3953252	4.4739814	0.23970899	0.29581642	2.6517773	3.0625143	1.7756623	2.4106781	0.80558389	1.0372877	0.39811906	0.44807819	0.18423676	0.16981035	0.050205711	0.03988668	0.004379716	0	0	0	578.125	363.75	340.375	203	271.25	147.25	245	130.125	218.5	114.875	157.125	98.375	79.625	55.375	31.75	21.875	7.228416	6.5	7.1763501	0.5	0.5	6.5192022	0.70710677	0.5	0.70710677	4.5	0.70710677	4.5276928	-2.2570698	-1.9777089	-2.2559736	-1.9533104	-2.2545061	-1.9290185	-5.4111814	-4.3911495	-5.3114209	-4.3864994	-5.095974	-4.3774734	1.2020918	1.1317403	230.75	163.5	274.625	189.75	173.75	97.375	66.125	30.875	24.25	9.625	5.75	2.625	0.5	0	0	0	0.089400925	0.075551786	0.023469388	0.020172911	1.1877036	1.0187558	1.0598711	0.95039248	1.0759208	1.0632187	1.2929488	1.2844906	1.5141792	1.4439065	1.8226515	1.3946754	1.5276124	0.78319824	1.2021793	0.6658321	0.81477576	0.57558131	2.2796693	1.6058589	3.7727251	2.6058166	4.1858115	2.9287844	4.3511286	3.411602	4.5800614	3.7776761	5.3393946	0	0	0	1.4401109	1.2118235	407.4339	240.75288	586.75	291.75	831.625	599.375	411	319.375	177.75	125.375	66.125	38.625	24.25	11.125	5.75	2.625	0.5	0	0	0	600.875	435.875	136.375	129.625	4	28	0	7.75	0	1.5	0	0	0	0	282.336	110.112	627	61	48	7	122	36
Paracetamol	Resorcinol	No	Pa TS	O=C(Nc1ccc(O)cc1)C	Oc1cc(O)ccc1	2.6221473	2.4382174	-46027.703	-34395.754	-211907.94	-132857.98	-59.09457	-66.46315	-8.4655199	-9.1251497	8.4655199	9.1251497	0.25455999	0.36612001	22.785137	16.164759	342.47772	273.17017	342.47772	273.17017	1	1	1	1	0	0	0	0	2	2	6	6	20	14	2	2	4	4	11	8	7	6	31.909237	20.283419	1.5954618	1.4488156	8	6	0	0	0	9	6	0	1	0	2	2	0	0	0	2.2054572	2.3050578	-2.2998581	-2.1693695	-0.61590123	-0.87551117	0.62525588	0.8761124	2.2784643	2.1322494	-2.3489609	-1.9700719	-0.55154735	-0.81139475	0.67019856	0.84904242	2.3865898	2.3790448	-1.9821142	-1.8555076	-0.44730929	-0.69520259	0.78438872	1.0306195	2.5906546	2.4450631	11.456863	6.5592418	1	0	0.090909094	0	6	6	20	14	1	0	11	8	2	1	2	0	0.18181819	0	13	8	0	0	8.2675848	5.9831276	6.1648631	4.2038283	4.809401	3.309401	5.5604777	3.9831276	5.1815405	3.7876937	3.2490981	2.2685809	2.3213673	1.8213673	3.2103434	2.6329932	0	0	0	0	1.0283333	1.0400189	0.74203622	0.75463432	7	4	-13.880193	-0.074042231	5.5964031	5.6315002	-42.233067	-16.385443	-31.804945	-13.278848	0.000179171	5.47E-14	0	0	2.58E+11	4.42E+11	-3.8982153	-2.4571609	2.58E+11	4.42E+11	-16.360397	-13.482315	3.7313185	3.1525507	10.004702	4.6157317	8.5968523	4.4207549	10.428119	3.1065955	-0.81409049	-0.76506907	-0.45780459	-0.49931419	0.082701199	0.2158127	2.0724747	1.8941683	-0.99736053	-0.76453787	-0.31261334	-0.35057425	0.12389528	0.17057143	2.2220063	2.1126347	-0.46823248	-0.43065318	-0.23143777	-0.27356306	0.20670979	0.3212254	2.373507	2.1847968	0.025435461	0	2.8072677	1.7215518	7.0392466	4.9430375	2.7336121	1.2960355	1.0882716	0.87958956	1.0881463	0.87898666	-1.4732229	-0.93561196	0	0	4.4597535	3.4368148	4.2467012	3.0384791	-0.001280073	-0.007355977	9.8922091	9.1301527	14	14	1.0098538	1.0444216	0.000763623	0.004401583	9.090909	6.125	4.1326532	2.52	3.2653062	1.8	6.1692924	4.3645353	2.6813617	1.6948504	2.0340402	1.1498824	1.5038276	0.9246543	3	2	2	2	0	0	0.889	1.327	-1.23238	-0.66097999	3.1528637	2.2077332	-46165.371	-34512.574	-211401.44	-132829.56	-63.83979	-74.761917	-8.8845196	-8.8797503	8.8845196	8.8797503	0.086259998	0.19454999	4.2307181	3.030412	0	0.14663438	0.31880465	0.88946933	0.68119538	6	6	1	1	1	0	0	0	1.091136	0.84212607	-1.091136	-0.84212607	0.20358108	0.25805473	0.32977641	0.42719254	38.243385	0	25.520063	33.978584	0	0	8.6190128	0	23.273705	20.648346	0	0	0	0	49.019615	36.764713	0	12.254904	0	0	0	0	0	13.566921	0	7.9044313	15.535081	0.73069018	0.69640094	0.42426834	0.54164976	0.12923095	0.13034795	0.26930982	0.30359903	0.57573169	0.45835027	0.14007887	0.17325108	121.40208	82.998199	70.490967	64.554695	21.471352	15.535081	44.745056	36.183426	95.656166	54.626926	23.273705	20.648346	0.42857143	0.25	0.75	0.33333334	2.3593779	2.1368177	-42345.938	-32067.957	-206280.09	-129736.14	-64.435822	-67.060379	-8.5842695	-9.1284504	8.5842695	9.1284504	0.14544	0.32064	998.0589	410.51202	143.75471	130.87314	872.00146	279.63889	980.36157	410.51202	158.908	240.84265	746.61365	169.66937	92.537231	0	166.14714	119.18163	166.14714	119.18163	4	3	0	0	2.5695226	1.930837	1	1	0.72727275	1	1.3506	1.0978	25.385227	50.770454	23.269535	0	23.862217	0	0	0	0	0	0	0	0	0	70.572739	70.572739	0	0	41.326191	10.486856	4.2410498	2.97716	23.862217	0	25.385227	50.770454	0	0	5.2434282	10.486856	20.767498	0	70.572739	70.572739	5.2587838	0	33.326015	0	2.6814387	1.8268703	1.2461143	1.3706864	0.4276492	0	49.330002	40.459999	0.68403846	0.8112781	4.4594316	4	2.5872664	1.892153	6.5690522	5.6637831	166.14714	119.18163	203.71646	145.91438	147	105.875	175.56148	127.82165	13.566921	0	5.6825762	0	107.8005	80.151016	12.949531	0	32.816418	27.133842	1.42339	4.4739814	0.20253021	0.29581642	2.9295132	3.0625143	2.310179	2.4106781	1.2408469	1.0372877	0.53220707	0.44807819	0.21274824	0.16981035	0.03194708	0.03988668	0	0	0	0	441.375	363.75	257	203	191.875	147.25	162.5	130.125	137.25	114.875	101.25	98.375	62	55.375	29.375	21.875	6.5383482	6.5	0.86602539	0.5	6.4031243	6.5192022	0.5	0.5	0.70710677	4.5	0.86602539	4.5276928	-2.1081312	-1.9777089	-2.0949643	-1.9533104	-2.0442076	-1.9290185	-4.6884875	-4.3911495	-4.546155	-4.3864994	-4.4195576	-4.3774734	1.1931926	1.1317403	184.875	163.5	225.125	189.75	134.25	97.375	45.25	30.875	15.5	9.625	2.75	2.625	0	0	0	0	0.1009772	0.075551786	0.016923077	0.020172911	0.38018149	1.0187558	0.45126364	0.95039248	0.6897828	1.0632187	0.80959594	1.2844906	0.90600407	1.4439065	0.64773017	1.3946754	0.93258959	0.78319824	1.2423031	0.6658321	0.20847005	0.57558131	0.54942191	1.6058589	0.76547641	2.6058166	0.86720431	2.9287844	0.870175	3.411602	1.7265495	3.7776761	0	0	0	0	1.2569081	1.2118235	303.52258	240.75288	381.5	291.75	744.75	599.375	430.25	319.375	186.5	125.375	61.25	38.625	19.375	11.125	2.75	2.625	0	0	0	0	559.875	435.875	205.125	129.625	52.25	28	16	7.75	3.875	1.5	0	0	0	0	151.16499	110.112	166	61	11	7	50	36
Indomethacin	Saccharin	Yes	LP	Clc1ccc(C(=O)n2c(C)c(CC(=O)O)c3c2ccc(OC)c3)cc1	O=S1(=O)NC(=O)c2c1cccc2	3.326875	4.1223445	-104096.48	-53649.66	-724362.94	-250651.69	-86.703789	-60.803371	-8.6513004	-10.74758	8.6513004	10.74758	-0.87204999	-1.28953	50.596687	22.059965	584.83423	324.39438	584.83423	324.39438	0	1	0	1	3	0	4	0	4	3	15	6	41	17	2	1	6	4	25	12	18	6	66.949013	33.470856	1.6329026	1.9688739	19	7	1	0	0	16	5	0	1	1	4	3	0	0	1	1.7641709	2.1931896	-2.2999675	-2.2037411	-0.58252817	-0.64672983	0.52326465	0.631549	2.4086096	2.5097985	-2.3327489	-2.4867961	-0.5117023	-0.54135638	0.73138279	0.68497843	2.4775817	2.3986032	-2.0439348	-1.8803976	-0.34700221	-0.41824055	0.80520219	0.77064919	2.7026448	2.832747	23.723312	13.560035	5	0	0.18518518	0	16	6	43	18	2	1	27	13	2	2	5	0	0.18518518	0	25	11	0	0	18.137465	8.7675848	14.501624	6.7588906	11.248559	3.809401	12.853006	4.5604777	11.917923	5.6109905	7.9985023	4.7562194	5.5165076	2.0773504	7.4931664	2.9831634	0	0	0	0	1.1128864	1.2980478	0.79430062	0.9369182	12	5	84.224701	22.037497	44.877377	29.868965	-0.4362883	-76.957802	10.318436	-75.734467	0.001653049	0.00055483	0	0	1.34E+08	9.91E+10	-3.9071481	-2.6664512	1.34E+08	9.91E+10	-19.480558	-17.315598	11.874786	9.3246012	24.331238	14.319712	17.152449	58.577839	10.754724	1.2233346	-0.80848604	-0.80176741	-0.43479782	-0.42694336	0.057437699	0.073406346	2.6132295	2.2148411	-0.89829993	-1.1457882	-0.33647203	-0.46584621	0.14762172	0.14883402	2.7169464	2.1993122	-0.48363942	-0.40346876	-0.20941971	-0.19154724	0.20714541	0.18659887	2.9171443	2.4975188	0.16908388	0.041990153	5.2361569	4.673171	8.8532238	7.301949	5.9992685	2.5438445	4.4329481	1.0594386	4.5640535	0.68832797	-5.4424944	-1.9853121	0	1.3548812	10.154632	4.2610002	9.5856047	4.4271202	-0.99436605	-0.99839258	4.7532668	4.2068305	14	14	1.0354084	1.0124317	3.0875039	5.4195719	19.753086	8.5917158	8.3471403	2.75	4.1352797	1.3313609	14.996656	6.9938054	6.2590914	2.192539	3.0720692	1.0442169	3.7546179	1.2778493	5	4	1	1	0	0	4.3730001	0.447	-4.8529301	-1.93246	2.6766078	6.0444798	-103888.8	-54452.445	-719821.81	-248504.5	-102.19534	60.87846	-8.54037	-10.83146	8.54037	10.83146	-1.16082	-1.91592	9.6372404	4.3301024	0	0.39477712	0.44092184	0.81443447	0.66908622	16	10	3	2	5	0	0	0	1.8747717	1.1181509	-1.8747717	-1.1181509	0.14082786	0.28062299	0.18556502	0.49176645	61.960964	12.254904	66.513245	32.219616	0	8.6190128	0	10.105608	10.324173	0	27.65803	0	0	4.1846013	106.74055	12.254904	29.581947	24.509808	32.016521	0	2.5295215	0	0	27.133842	0	10.271297	13.566921	0.77839249	0.88341421	0.51068717	0.55744702	0.10995559	0.089102812	0.22160752	0.11658582	0.48931283	0.44255295	0.11165193	0.027483005	264.79669	134.5099	173.72763	84.877678	37.40514	13.566921	75.387344	17.751522	166.45641	67.383743	37.982204	4.1846013	0.5	0.40000001	1	0.66666669	2.9031916	4.285521	-95723.164	-49233.934	-713288.5	-240214.48	-110.40083	-74.118179	-8.5935001	-10.71084	8.5935001	10.71084	-0.92352998	-1.23823	5529.6006	923.39398	1976.2344	385.91754	4077.0178	585.61877	5005.9497	875.25159	1452.6461	488.8959	3397.7163	378.59805	679.2384	55.900021	340.18405	152.26141	340.18405	152.26141	6	3	0	0	3.9312527	2.2451544	3	2	0.75999999	0.58333331	3.92729	0.1187	10.999887	16.404997	14.90334	53.430473	23.862217	6.6407428	25.385227	0	32.990112	27.047791	54.252274	1.5507339	3.5006065	0	128.21939	70.572739	0	0	77.718086	0	9.5747299	4.1093998	47.724434	72.033905	12.898981	0	25.385227	17.955732	17.871933	3.185575	4.7171016	0	142.3707	70.572739	13.004248	5.2587838	107.85853	6.6407428	2.899081	2.0532348	2.4714913	1.4999892	1.1920966	0.42073861	68.529999	63.240002	0.42433795	0.68129086	5.7548876	4.7004399	3.2664471	2.144737	9.0199146	6.9010563	340.18405	152.26141	450.45035	195.5208	321.5	141.125	356.23563	165.7984	16.070677	45.583443	0	8.0752068	254.11977	69.627121	27.65803	23.05514	43.204517	53.658649	4.4580908	5.1719913	0.20440799	0.13441797	2.6311908	2.9779544	2.0431135	2.4416294	1.1597047	1.7510844	0.47009596	0.92432016	0.20820615	0.34188557	0.071714222	0.10792158	0.006934302	0.016779955	0	0	859.625	447.875	521.875	238.5	392.875	170.125	332.5	136.75	286.25	117.5	232.375	92.875	149.5	54.25	89.625	24.125	0.5	6.745369	0.5	6.9641943	1	0.70710677	5.8523498	0.70710677	5.5226803	0.5	0.5	0.5	-3.1331143	-2.1307127	-3.0882459	-2.0994606	-3.0460954	-2.0423727	-5.3014808	-5.453855	-5.2416139	-5.4142976	-5.2401133	-5.3847327	1.3118452	1.1639113	290.75	188.5	373.125	272.75	261.875	225.875	96.75	93.125	34.625	29.75	10.5	8.875	1.5	1.25	0	0	0.090995863	0.20132256	0.031954888	0.064899452	1.1128654	1.4353137	1.0083268	1.5238135	1.1655575	1.7971331	1.3531487	2.3740089	1.5535359	2.7570262	1.6472132	2.8449247	0.95626724	1.9110918	0.91850591	1.3680166	0.37464035	0.55150658	1.4263322	1.4652424	2.361825	1.9863738	3.1529281	2.5089095	3.4126577	3.4485283	3.7264984	4.2677546	5.8633523	4.9348097	0	0	1.4432769	1.2907767	531.86261	297.10794	767.625	383.5	1226	814.875	689.5	522.125	314.5	295.625	100.75	106.875	35.75	34.25	10.625	8.875	1.5	1.25	0	0	935.25	626.375	316.375	249.375	52.625	69.75	4	13.75	1.125	4.5	0.125	0	0	0	357.793	183.187	1424	170	42	18	132	66
Paracetamol	Saccharin	No	Pa TS	O=C(Nc1ccc(O)cc1)C	O=S1(=O)NC(=O)c2c1cccc2	2.6221473	4.1223445	-46027.703	-53649.66	-211907.94	-250651.69	-59.09457	-60.803371	-8.4655199	-10.74758	8.4655199	10.74758	0.25455999	-1.28953	22.785137	22.059965	342.47772	324.39438	342.47772	324.39438	1	1	1	1	0	0	0	0	2	3	6	6	20	17	2	1	4	4	11	12	7	6	31.909237	33.470856	1.5954618	1.9688739	8	7	0	0	0	9	5	0	1	1	2	3	0	0	1	2.2054572	2.1931896	-2.2998581	-2.2037411	-0.61590123	-0.64672983	0.62525588	0.631549	2.2784643	2.5097985	-2.3489609	-2.4867961	-0.55154735	-0.54135638	0.67019856	0.68497843	2.3865898	2.3986032	-1.9821142	-1.8803976	-0.44730929	-0.41824055	0.78438872	0.77064919	2.5906546	2.832747	11.456863	13.560035	1	0	0.090909094	0	6	6	20	18	1	1	11	13	2	2	2	0	0.18181819	0	13	11	0	0	8.2675848	8.7675848	6.1648631	6.7588906	4.809401	3.809401	5.5604777	4.5604777	5.1815405	5.6109905	3.2490981	4.7562194	2.3213673	2.0773504	3.2103434	2.9831634	0	0	0	0	1.0283333	1.2980478	0.74203622	0.9369182	7	5	-13.880193	22.037497	5.5964031	29.868965	-42.233067	-76.957802	-31.804945	-75.734467	0.000179171	0.00055483	0	0	2.58E+11	9.91E+10	-3.8982153	-2.6664512	2.58E+11	9.91E+10	-16.360397	-17.315598	3.7313185	9.3246012	10.004702	14.319712	8.5968523	58.577839	10.428119	1.2233346	-0.81409049	-0.80176741	-0.45780459	-0.42694336	0.082701199	0.073406346	2.0724747	2.2148411	-0.99736053	-1.1457882	-0.31261334	-0.46584621	0.12389528	0.14883402	2.2220063	2.1993122	-0.46823248	-0.40346876	-0.23143777	-0.19154724	0.20670979	0.18659887	2.373507	2.4975188	0.025435461	0.041990153	2.8072677	4.673171	7.0392466	7.301949	2.7336121	2.5438445	1.0882716	1.0594386	1.0881463	0.68832797	-1.4732229	-1.9853121	0	1.3548812	4.4597535	4.2610002	4.2467012	4.4271202	-0.001280073	-0.99839258	9.8922091	4.2068305	14	14	1.0098538	1.0124317	0.000763623	5.4195719	9.090909	8.5917158	4.1326532	2.75	3.2653062	1.3313609	6.1692924	6.9938054	2.6813617	2.192539	2.0340402	1.0442169	1.5038276	1.2778493	3	4	2	1	0	0	0.889	0.447	-1.23238	-1.93246	3.1528637	6.0444798	-46165.371	-54452.445	-211401.44	-248504.5	-63.83979	60.87846	-8.8845196	-10.83146	8.8845196	10.83146	0.086259998	-1.91592	4.2307181	4.3301024	0	0.14663438	0.44092184	0.88946933	0.66908622	6	10	1	2	1	0	0	0	1.091136	1.1181509	-1.091136	-1.1181509	0.20358108	0.28062299	0.32977641	0.49176645	38.243385	12.254904	25.520063	32.219616	0	8.6190128	8.6190128	10.105608	23.273705	0	0	0	0	4.1846013	49.019615	12.254904	0	24.509808	32.016521	0	2.5295215	0	0	13.566921	0	7.9044313	13.566921	0.73069018	0.88341421	0.42426834	0.55744702	0.12923095	0.089102812	0.26930982	0.11658582	0.57573169	0.44255295	0.14007887	0.027483005	121.40208	134.5099	70.490967	84.877678	21.471352	13.566921	44.745056	17.751522	95.656166	67.383743	23.273705	4.1846013	0.42857143	0.40000001	0.75	0.66666669	2.3593779	4.285521	-42345.938	-49233.934	-206280.09	-240214.48	-64.435822	-74.118179	-8.5842695	-10.71084	8.5842695	10.71084	0.14544	-1.23823	998.0589	923.39398	143.75471	385.91754	872.00146	585.61877	980.36157	875.25159	158.908	488.8959	746.61365	378.59805	92.537231	55.900021	166.14714	152.26141	166.14714	152.26141	4	3	0	0	2.5695226	2.2451544	1	2	0.72727275	0.58333331	1.3506	0.1187	25.385227	16.404997	23.269535	53.430473	23.862217	6.6407428	0	0	0	27.047791	0	1.5507339	0	0	70.572739	70.572739	0	0	41.326191	0	4.2410498	4.1093998	23.862217	72.033905	25.385227	0	0	17.955732	5.2434282	3.185575	20.767498	0	70.572739	70.572739	5.2587838	5.2587838	33.326015	6.6407428	2.6814387	2.0532348	1.2461143	1.4999892	0.4276492	0.42073861	49.330002	63.240002	0.68403846	0.68129086	4.4594316	4.7004399	2.5872664	2.144737	6.5690522	6.9010563	166.14714	152.26141	203.71646	195.5208	147	141.125	175.56148	165.7984	13.566921	45.583443	5.6825762	8.0752068	107.8005	69.627121	12.949531	23.05514	32.816418	53.658649	1.42339	5.1719913	0.20253021	0.13441797	2.9295132	2.9779544	2.310179	2.4416294	1.2408469	1.7510844	0.53220707	0.92432016	0.21274824	0.34188557	0.03194708	0.10792158	0	0.016779955	0	0	441.375	447.875	257	238.5	191.875	170.125	162.5	136.75	137.25	117.5	101.25	92.875	62	54.25	29.375	24.125	6.5383482	6.745369	0.86602539	6.9641943	6.4031243	0.70710677	0.5	0.70710677	0.70710677	0.5	0.86602539	0.5	-2.1081312	-2.1307127	-2.0949643	-2.0994606	-2.0442076	-2.0423727	-4.6884875	-5.453855	-4.546155	-5.4142976	-4.4195576	-5.3847327	1.1931926	1.1639113	184.875	188.5	225.125	272.75	134.25	225.875	45.25	93.125	15.5	29.75	2.75	8.875	0	1.25	0	0	0.1009772	0.20132256	0.016923077	0.064899452	0.38018149	1.4353137	0.45126364	1.5238135	0.6897828	1.7971331	0.80959594	2.3740089	0.90600407	2.7570262	0.64773017	2.8449247	0.93258959	1.9110918	1.2423031	1.3680166	0.20847005	0.55150658	0.54942191	1.4652424	0.76547641	1.9863738	0.86720431	2.5089095	0.870175	3.4485283	1.7265495	4.2677546	0	4.9348097	0	0	1.2569081	1.2907767	303.52258	297.10794	381.5	383.5	744.75	814.875	430.25	522.125	186.5	295.625	61.25	106.875	19.375	34.25	2.75	8.875	0	1.25	0	0	559.875	626.375	205.125	249.375	52.25	69.75	16	13.75	3.875	4.5	0	0	0	0	151.16499	183.187	166	170	11	18	50	66
Caffeine	Salicylic acid	Yes	DB	O=C1N(C)C(=O)c2n(C)cnc2N1C	O=C(O)c1c(O)cccc1	3.5541387	2.2092648	-60616.941	-44749.195	-330648.41	-188477.86	9.2007999	-113.93039	-8.96031	-9.4849396	8.96031	9.4849396	-0.34132001	-0.57546002	26.75193	18.726757	372.06012	297.78552	372.06012	297.78552	1	1	1	1	0	0	0	0	3	3	5	6	24	16	0	3	3	6	14	10	4	6	42.81982	24.083853	1.7841592	1.5052408	8	7	0	0	0	10	6	0	4	0	2	3	0	0	0	2.247865	2.4522195	-2.4536171	-2.1709793	-0.27941167	-0.62934113	0.10598757	0.68945879	2.4786618	2.1936312	-2.6267395	-2.1012006	-0.17823356	-0.55085629	0.24075854	0.7430222	2.3914192	2.3323722	-2.1531734	-1.8643987	0.010782566	-0.4516463	0.29583871	0.82462782	2.7730138	2.4917603	20.10807	7.517242	0	1	0	0.1	5	6	25	16	2	1	15	10	2	1	0	1	0	0.1	18	9	0	0	10.455666	7.5604777	8.1827011	5.1120768	5.5773501	3.809401	6.0165076	4.5604777	6.536581	4.7152143	4.1079278	2.728688	0.5	2.0773504	0.66666669	2.9831634	0	0	0	0	1.1018099	1.1161374	0.80527008	0.80527097	6	5	-19.307463	9.8512259	41.652439	5.6355033	-81.687416	-14.146286	-76.522942	-8.6827421	0.000436039	9.16E-07	0	0	1.36E+12	2.94E+10	-2.7155745	-2.8619123	1.36E+12	2.94E+10	-15.601119	-11.879991	7.8322568	3.4456532	12.189993	17.286829	7.730341	9.4528112	5.164475	5.4635439	-0.84105462	-0.75821775	-0.43118259	-0.48944166	-0.11418443	0.15040919	2.345499	1.9886007	-1.0014238	-0.85426527	-0.29680276	-0.35058248	-0.037	0.1821873	2.3107893	2.1185956	-0.48707736	-0.42783704	-0.12930878	-0.23844305	0.007412363	0.25775439	2.616025	2.2727766	0.036673535	0.017509794	5.9740539	3.0430934	6.9794235	6.6146646	6.9794235	1.6588919	0.63815767	0.64015943	0.63823229	0.90837193	-1.938237	-1.2585945	0	0	5.0606093	4.4170513	5.1533413	3.6347482	0.000187805	-1.0069259	14	4.9767804	10.726212	14	1.0018578	1.1925596	0.000111973	2.792654	10.515555	8.1000004	3.5387523	3.4082839	1.4545455	1.9911112	7.0346155	5.5951948	2.2854667	2.2441437	0.91422778	1.2599444	1.1483842	1.2556422	6	3	0	2	0	0	-0.60399997	1.273	-0.68832999	-0.99233001	3.9682689	1.5429585	-60812.363	-44891.316	-329817.06	-187387.88	-31.29137	-114.00329	-9.1410704	-9.2571297	9.1410704	9.2571297	-0.38602	-0.34658	4.8692617	3.5745182	0	0.40492293	0.34659702	0.6030007	0.69053531	10	6	2	1	0	1	0	0	1.5985926	1.1435173	-1.5985926	-1.1435173	0.20835082	0.25686762	0.2050059	0.31399009	108.10454	0	21.236927	27.728603	4.2653861	0	17.890114	0	0	20.648346	12.949531	14.708499	17.440542	0	0	24.509808	0	24.509808	0	0	0	19.249496	0	13.566921	13.566921	0	15.535081	0.70561028	0.54351544	0.15284531	0.55324155	0.15284531	0.20609452	0.29438972	0.45648456	0.84715468	0.44675845	0.1415444	0.25039005	151.49696	76.748222	32.816418	78.12162	32.816418	29.102001	63.20649	64.458847	181.88704	63.085449	30.390074	35.356846	0.33333334	0.40000001	0.5	0.66666669	3.9123623	2.0402913	-53926.449	-41581.129	-319119.19	-184630.39	-47.614262	-112.35474	-8.9703598	-9.3831501	8.9703598	9.3831501	-0.53068	-0.57612002	1209.5897	630.51788	487.85779	214.55222	726.50513	427.45859	1204.8164	619.02496	622.51453	249.78767	582.22906	367.12866	4.8460689	13.601581	214.70346	141.20706	214.70346	141.20706	4	3	0	0	2.4957504	2.1365707	2	1	0.42857143	0.69999999	0.42109999	1.0904	3.1243138	25.385227	31.897676	7.7454643	0	0	0	25.385227	26.618963	27.047791	65.794373	0	0	0	16.78553	70.572739	0	0	59.087322	5.2434282	4.9381499	3.5066099	47.724434	23.862217	21.808937	25.385227	3.1243138	25.385227	2.7567475	8.4290028	2.3279202	0	16.78553	70.572739	10.088739	7.7454643	98.691559	0	2.3193624	1.9955703	1.9344759	1.4570894	0.44416571	0.264063	58.439999	57.529999	0.61744827	0.72192812	4.9068904	4.321928	2.2940331	2.1508632	7.362936	6.3392239	214.70346	141.20706	241.15387	171.52238	176.25	123.75	204.73689	146.84282	32.816418	0	0	0	108.39793	73.901039	66.371155	14.708499	32.816418	40.700764	1.8182803	4.1316624	0.23681289	0.12891091	2.8686626	3.0399685	2.4035611	2.3863378	1.5731322	1.3811328	0.55920309	0.76460892	0.21493635	0.37496516	0.047772031	0.10444269	0.000505434	0.003713427	0	0	487	369.625	294.125	202.75	223.25	151.75	177.625	131.625	138.125	114	114	93.375	78.375	50.625	58.625	21	0.5	0.5	0.5	0.5	0.70710677	0.70710677	0.5	0.5	0.5	0.5	0.70710677	0.70710677	-2.6971712	-2.1349969	-2.6862466	-2.1030979	-2.6308494	-2.0548558	-5.0812378	-5.5056005	-4.9571161	-5.1245027	-4.9015346	-5.0873437	1.1927823	1.1524351	253.125	216.375	357.125	266	218.125	181.875	67.75	79.125	21.75	29	4.625	7.75	0.125	0.375	0	0	0.09742441	0.19686985	0.026038002	0.05887939	0.74118751	1.4700758	0.65735382	1.4189216	0.73542285	1.5765135	0.96832788	1.8721858	1.2738143	2.0826175	1.2781007	1.9935706	0.87271971	1.0258491	0.5578447	0.1923407	0.26508075	0.5624491	0.66608649	1.5517383	0.95081586	2.2290576	1.2040219	2.5174792	1.4012042	2.5570891	3.135484	3.3663187	5.3640709	4.9499621	0	0	1.3115474	1.2391664	330.14438	265.80368	433	329.375	831	701.75	522.125	412.75	246	210.5	67.75	85.375	21.75	29.875	4.625	7.75	0.125	0.375	0	0	577.875	485.375	165	146.75	27.875	28.625	0	6.25	0	0.875	0	0	0	0	194.194	138.12199	258	114	25	12	76	46
Paracetamol	Succinic acid	No	Pa TS	O=C(Nc1ccc(O)cc1)C	O=C(O)CCC(=O)O	2.6221473	0.83187377	-46027.703	-43311.445	-211907.94	-157020.3	-59.09457	-198.09592	-8.4655199	-11.74495	8.4655199	11.74495	0.25455999	0.64920002	22.785137	14.248758	342.47772	270.94562	342.47772	270.94562	1	0	1	0	0	2	0	2	2	4	6	0	20	14	2	4	4	8	11	8	7	2	31.909237	21.793194	1.5954618	1.5566567	8	4	0	0	0	9	6	0	1	0	2	4	0	0	0	2.2054572	2.9754319	-2.2998581	-2.3582046	-0.61590123	-0.51999044	0.62525588	0.45305976	2.2784643	2.4797873	-2.3489609	-2.4016695	-0.55154735	-0.48567873	0.67019856	0.39491966	2.3865898	2.4684021	-1.9821142	-2.162677	-0.44730929	-0.30635926	0.78438872	0.58745092	2.5906546	2.6786757	11.456863	8.4752417	1	3	0.090909094	0.42857143	6	0	20	13	1	2	11	7	2	3	2	3	0.18181819	0.42857143	13	11	0	0	8.2675848	6.5689139	6.1648631	4.1251373	4.809401	2.4142137	5.5604777	2.5689142	5.1815405	3.6258976	3.2490981	2.0625687	2.3213673	1.2071068	3.2103434	1.3164966	0	0	0	0	1.0283333	1.1883069	0.74203622	0.90133286	7	5	-13.880193	-39.992172	5.5964031	3.819737	-42.233067	-56.778286	-31.804945	-56.645374	0.000179171	0.000126615	0	0	2.58E+11	4.53E+11	-3.8982153	-4.2126093	2.58E+11	4.53E+11	-16.360397	-17.73822	3.7313185	1.7243216	10.004702	8.2736931	8.5968523	11.109017	10.428119	0.13291393	-0.81409049	-0.70661539	-0.45780459	-0.47994253	0.082701199	0.097103454	2.0724747	1.9129525	-0.99736053	-0.87773973	-0.31261334	-0.42963541	0.12389528	0.037916515	2.2220063	1.8785927	-0.46823248	-0.49658626	-0.23143777	-0.23919058	0.20670979	0.21295467	2.373507	2.1093345	0.025435461	0.26354963	2.8072677	4.4530392	7.0392466	8.677207	2.7336121	2.9407434	1.0882716	-0.91927314	1.0881463	-0.76589811	-1.4732229	0.14298362	0	0	4.4597535	1.9091189	4.2467012	2.6244385	-0.001280073	-1.9849864	9.8922091	4.3606634	14	14	1.0098538	1.0811642	0.000763623	6.1289773	9.090909	8	4.1326532	3.9375	3.2653062	7.1999998	6.1692924	6.1857958	2.6813617	2.9159999	2.0340402	5.1321602	1.5038276	2.2547226	3	4	2	2	0	0	0.889	-0.52399999	-1.23238	0.65394002	3.1528637	0.17698023	-46165.371	-43508.914	-211401.44	-157620.13	-63.83979	-190.91541	-8.8845196	-11.70876	8.8845196	11.70876	0.086259998	0.55464	4.2307181	2.5397177	0	0.14663438	0.36753204	0.88946933	0.93086642	6	0	1	0	1	3	0	0	1.091136	1.1928439	-1.091136	-1.1928439	0.20358108	0.21802853	0.32977641	0.27770457	38.243385	34.464172	25.520063	0	0	0	8.6190128	0	23.273705	20.648346	0	29.416998	0	0	49.019615	0	0	0	0	0	0	0	0	13.566921	27.133842	7.9044313	15.535081	0.73069018	0.27094805	0.42426834	0.33545163	0.12923095	0.33545163	0.26930982	0.72905195	0.57573169	0.6645484	0.14007887	0.39360031	121.40208	34.464172	70.490967	42.668922	21.471352	42.668922	44.745056	92.734268	95.656166	84.529518	23.273705	50.065342	0.42857143	0.40000001	0.75	0.66666669	2.3593779	0.42925283	-42345.938	-40185.375	-206280.09	-154671.75	-64.435822	-190.17035	-8.5842695	-11.57081	8.5842695	11.57081	0.14544	0.55672997	998.0589	454.54517	143.75471	145.37071	872.00146	368.18753	980.36157	395.53207	158.908	164.63205	746.61365	61.227802	92.537231	228.6853	166.14714	127.19843	166.14714	127.19843	4	3	0	0	2.5695226	1.9619397	1	0	0.72727275	0	1.3506	-0.064199999	25.385227	0	23.269535	15.490929	23.862217	47.724434	0	50.770454	0	0	0	0	0	0	70.572739	0	0	37.736813	41.326191	0	4.2410498	2.4505601	23.862217	47.724434	25.385227	0	0	50.770454	5.2434282	0	20.767498	0	70.572739	37.736813	5.2587838	15.490929	33.326015	0	2.6814387	1.4978045	1.2461143	1.2678316	0.4276492	0.76892918	49.330002	74.599998	0.68403846	0.75787848	4.4594316	3.8073549	2.5872664	2.2623148	6.5690522	5.6119804	166.14714	127.19843	203.71646	131.01486	147	99.375	175.56148	130.04399	13.566921	0	5.6825762	0	107.8005	31.616989	12.949531	29.416998	32.816418	54.267685	1.42339	1.8847564	0.20253021	0.040573563	2.9295132	3.2230833	2.310179	2.8153582	1.2408469	1.9219155	0.53220707	1.2215787	0.21274824	0.68916124	0.03194708	0.25920191	0	0.013007301	0	0	441.375	196.5	257	106.25	191.875	77.75	162.5	65.75	137.25	49.625	101.25	38.375	62	16.375	29.375	2.25	6.5383482	0.5	0.86602539	0.70710677	6.4031243	0.5	0.5	6.6895442	0.70710677	6.98212	0.86602539	1	-2.1081312	-1.6795983	-2.0949643	-1.6472766	-2.0442076	-1.6430378	-4.6884875	-5.4685421	-4.546155	-5.2942615	-4.4195576	-5.2503586	1.1931926	1.159954	184.875	289.625	225.125	371.75	134.25	253.75	45.25	122	15.5	54	2.75	15	0	1.125	0	0	0.1009772	0.72186494	0.016923077	0.22813688	0.38018149	0.89307123	0.45126364	0.85963678	0.6897828	0.9629398	0.80959594	1.1132426	0.90600407	1.3196533	0.64773017	1.3410188	0.93258959	0.79279733	1.2423031	0.69127929	0.20847005	0.25338501	0.54942191	0.4600547	0.76547641	0.68395388	0.86720431	0.77188814	0.870175	0.9224177	1.7265495	1.2162861	0	2.6735458	0	0	1.2569081	1.1676443	303.52258	240.65549	381.5	281	744.75	710.75	430.25	494.5	186.5	282.125	61.25	130.125	19.375	56.125	2.75	15	0	1.125	0	0	559.875	421.125	205.125	122.75	52.25	28.375	16	8.125	3.875	2.125	0	0	0	0	151.16499	118.088	166	74	11	5	50	30
Caffeine	Sulfaproxyline	Yes	DB	O=C1N(C)C(=O)c2n(C)cnc2N1C	S(=O)(=O)(NC(=O)c1ccc(OC(C)C)cc1)c1ccc(N)cc1	3.5541387	10.740168	-60616.941	-96522.18	-330648.41	-642724.81	9.2007999	-97.108368	-8.96031	-9.3162403	8.96031	9.3162403	-0.34132001	-0.58463001	26.75193	48.470276	372.06012	586.46259	372.06012	586.46259	1	0	1	0	0	2	0	4	3	4	5	12	24	41	0	2	3	6	14	23	4	15	42.81982	70.600983	1.7841592	1.7219752	8	16	0	0	0	10	18	0	4	2	2	4	0	0	1	2.247865	1.7886415	-2.4536171	-2.5094967	-0.27941167	-0.63579011	0.10598757	0.64974099	2.4786618	2.478241	-2.6267395	-2.5564196	-0.17823356	-0.53807992	0.24075854	0.73524719	2.3914192	2.5152724	-2.1531734	-2.2716434	0.010782566	-0.4639557	0.29583871	0.81039447	2.7730138	2.7675889	20.10807	29.027725	0	5	0	0.20833333	5	12	25	42	2	1	15	24	2	4	0	6	0	0.25	18	29	0	0	10.455666	17.03517	8.1827011	13.631241	5.5773501	9.6961527	6.0165076	11.120955	6.536581	10.775694	4.1079278	8.4548054	0.5	5.0474348	0.66666669	6.7540202	0	0	0	0	1.1018099	1.1058983	0.80527008	0.79051369	6	14	-19.307463	-1.7329094	41.652439	24.977091	-81.687416	-77.690872	-76.522942	-63.162727	0.000436039	0.00025452	0	0	1.36E+12	18692120	-2.7155745	-0.41100937	1.36E+12	18692120	-15.601119	-41.904106	7.8322568	10.667993	12.189993	25.759075	7.730341	25.784481	5.164475	14.528142	-0.84105462	-0.81258619	-0.43118259	-0.37228906	-0.11418443	0.072717622	2.345499	2.4359999	-1.0014238	-1.3342963	-0.29680276	-0.35508162	-0.037	0.15867099	2.3107893	2.4987459	-0.48707736	-0.52175605	-0.12930878	-0.20921297	0.007412363	0.19305076	2.616025	2.7247977	0.036673535	0.041528918	5.9740539	6.7244806	6.9794235	12.878468	6.9794235	5.5052042	0.63815767	2.2829125	0.63823229	2.2829125	-1.938237	-3.8506532	0	1.3649983	5.0606093	7.7731814	5.1533413	8.9907103	0.000187805	0	14	14	10.726212	14	1.0018578	1	0.000111973	0	10.515555	19.326389	3.5387523	8.3927336	1.4545455	5.7856674	7.0346155	15.238745	2.2854667	6.5411305	0.91422778	4.4696035	1.1483842	4.3338528	6	6	0	3	0	0	-0.60399997	2.5039999	-0.68832999	-4.0036402	3.9682689	10.615595	-60812.363	-97442.359	-329817.06	-634989.44	-31.29137	40.363209	-9.1410704	-9.5492802	9.1410704	9.5492802	-0.38602	-1.59763	4.8692617	8.9165821	1	0.40492293	0.1704905	0.6030007	0.87867177	10	12	2	2	0	4	0	0	1.5985926	1.9238942	-1.5985926	-1.9238942	0.20835082	0.15892552	0.2050059	0.28593549	108.10454	56.801674	21.236927	64.701454	4.2653861	25.857038	17.890114	10.105608	0	0	12.949531	0	17.440542	4.1846013	0	88.723511	0	24.509808	32.016521	0	2.5295215	19.249496	0	13.566921	0	0	22.721796	0.70561028	0.91899359	0.15284531	0.51332343	0.15284531	0.068407923	0.29438972	0.081006393	0.84715468	0.4866766	0.1415444	0.012598471	151.49696	305.24515	32.816418	170.50116	32.816418	22.721796	63.20649	26.906397	181.88704	161.65038	30.390074	4.1846013	0.33333334	0.5	0.5	1	3.9123623	9.552866	-53926.449	-88962.07	-319119.19	-624659.81	-47.614262	-102.7872	-8.9703598	-9.3391705	8.9703598	9.3391705	-0.53068	-0.79815	1209.5897	6478.7231	487.85779	1078.0608	726.50513	5556.0957	1204.8164	6323.2896	622.51453	609.87476	582.22906	2497.2463	4.8460689	3371.6021	214.70346	332.15155	214.70346	332.15155	4	7	0	0	2.4957504	4.4016366	2	2	0.42857143	0.78260869	0.42109999	2.1747	3.1243138	60.302074	31.897676	53.430473	0	13.109392	0	0	26.618963	27.047791	65.794373	1.5507339	0	0	16.78553	141.14548	0	0	59.087322	74.652206	4.9381499	8.7712402	47.724434	72.033905	21.808937	10.999887	3.1243138	17.955732	2.7567475	14.897653	2.3279202	2.7567475	16.78553	174.04266	10.088739	5.2587838	98.691559	73.29277	2.3193624	4.5702796	1.9344759	1.7835755	0.44416571	0.93136102	58.439999	98.489998	0.61744827	0.43892586	4.9068904	5.5849624	2.2940331	3.5277348	7.362936	8.7186022	214.70346	332.15155	241.15387	423.01102	176.25	302.375	204.73689	345.83109	32.816418	48.0872	0	25.817696	108.39793	215.29459	66.371155	23.05514	32.816418	73.9049	1.8182803	3.7537878	0.23681289	0.15896907	2.8686626	2.6905897	2.4035611	2.1681964	1.5731322	1.3420639	0.55920309	0.64312851	0.21493635	0.21190178	0.047772031	0.037652943	0.000505434	0.002098225	0	0	487	871.5	294.125	499.125	223.25	366.5	177.625	301.75	138.125	254	114	181.125	78.375	112.375	58.625	55.25	0.5	0.5	0.5	1.118034	0.70710677	1.2247449	0.5	0.70710677	0.5	0.5	0.70710677	1.118034	-2.6971712	-2.5083852	-2.6862466	-2.4627464	-2.6308494	-2.4076414	-5.0812378	-5.2517438	-4.9571161	-5.0860119	-4.9015346	-5.06917	1.1927823	1.3448958	253.125	202.625	357.125	262.25	218.125	237.5	67.75	91.375	21.75	21.375	4.625	4.625	0.125	0.375	0	0	0.09742441	0.089017734	0.026038002	0.020298259	0.74118751	0.7348212	0.65735382	0.94376403	0.73542285	1.347838	0.96832788	1.7325032	1.2738143	2.0703213	1.2781007	1.5544547	0.87271971	1.0512183	0.5578447	0.63523096	0.26508075	0.65657145	0.66608649	1.4022068	0.95081586	1.7523495	1.2040219	2.1082234	1.4012042	2.4235194	3.135484	3.133913	5.3640709	5.2130432	0	0	1.3115474	1.3878891	330.14438	529.94147	433	735.5	831	1277.25	522.125	751.125	246	378.75	67.75	126.125	21.75	32.625	4.625	6.125	0.125	0.375	0	0	577.875	1074.625	165	488.875	27.875	141.25	0	34.75	0	11.25	0	1.5	0	0	194.194	334.396	258	1336	25	33	76	116
Caffeine	Temozolomide	Yes	DB	O=C1N(C)C(=O)c2n(C)cnc2N1C	O=C(N)c1ncn2C(=O)N(C)N=Nc12	3.5541387	3.2259464	-60616.941	-62948.078	-330648.41	-314997.41	9.2007999	65.068512	-8.96031	-9.7597198	8.96031	9.7597198	-0.34132001	-1.22365	26.75193	22.764757	372.06012	360.89117	372.06012	360.89117	1	0	1	0	0	1	0	2	3	5	5	5	24	20	0	1	3	6	14	14	4	2	42.81982	37.909237	1.7841592	1.8954618	8	6	0	0	0	10	6	0	4	6	2	2	0	0	0	2.247865	2.0964444	-2.4536171	-2.3117256	-0.27941167	-0.57917488	0.10598757	0.53802127	2.4786618	2.3490908	-2.6267395	-2.4648359	-0.17823356	-0.5487482	0.24075854	0.6135903	2.3914192	2.2837815	-2.1531734	-2.0518866	0.010782566	-0.33945331	0.29583871	0.81510592	2.7730138	2.6129463	20.10807	13.095242	0	1	0	0.06666667	5	5	25	21	2	3	15	15	2	2	0	1	0	0.06666667	18	13	0	0	10.455666	10.292529	8.1827011	7.2072649	5.5773501	3.5773504	6.0165076	4.0165076	6.536581	6.6090608	4.1079278	3.6785688	0.5	0.5	0.66666669	0.66666669	0	0	0	0	1.1018099	1.2259132	0.80527008	0.91476196	6	7	-19.307463	61.913982	41.652439	36.443424	-81.687416	-5.0452847	-76.522942	-0.42393616	0.000436039	0.000258113	0	0	1.36E+12	2.07E+12	-2.7155745	-1.4393202	1.36E+12	2.07E+12	-15.601119	-15.677947	7.8322568	14.610409	12.189993	20.376162	7.730341	11.283829	5.164475	4.6213489	-0.84105462	-0.81360424	-0.43118259	-0.48484185	-0.11418443	0.04582046	2.345499	2.1574302	-1.0014238	-1.3702914	-0.29680276	-0.37046179	-0.037	0.15226129	2.3107893	2.1368628	-0.48707736	-0.48815021	-0.12930878	-0.21639703	0.007412363	0.24842151	2.616025	2.4171011	0.036673535	0.009374477	5.9740539	9.0424538	6.9794235	8.240634	6.9794235	3.6887388	0.63815767	-0.33687988	0.63823229	-0.33687988	-1.938237	-1.6181208	0	0	5.0606093	5.99652	5.1533413	4.8642669	0.000187805	0	14	14	10.726212	14	1.0018578	1	0.000111973	0	10.515555	10.515555	3.5387523	3.8677685	1.4545455	1.76	7.0346155	6.4362373	2.2854667	2.2661221	0.91422778	0.99689209	1.1483842	1.0418072	6	8	0	2	0	0	-0.60399997	-2.72	-0.68832999	-1.05165	3.9682689	3.4981411	-60812.363	-63143.785	-329817.06	-315169.25	-31.29137	-0.19327	-9.1410704	-9.8347998	9.1410704	9.8347998	-0.38602	-1.29146	4.8692617	4.3889751	1	0.40492293	0.22170939	0.6030007	0.78058392	10	10	2	2	0	1	0	0	1.5985926	1.7034591	-1.5985926	-1.7034591	0.20835082	0.2073575	0.2050059	0.21397753	108.10454	36.034847	21.236927	0	4.2653861	25.502314	17.890114	35.128139	0	0	12.949531	12.949531	17.440542	17.440542	0	0	0	13.159503	9.4210396	0	0	19.249496	19.249496	13.566921	13.566921	0	6.6511192	0.70561028	0.63058519	0.15284531	0.3281171	0.15284531	0.2087087	0.29438972	0.36941478	0.84715468	0.67188287	0.1415444	0.16070607	151.49696	119.24584	32.816418	62.04808	32.816418	39.467537	63.20649	69.857613	181.88704	127.05537	30.390074	30.390074	0.33333334	0.42857143	0.5	0.75	3.9123623	3.3536873	-53926.449	-54466.148	-319119.19	-301640.25	-47.614262	22.5653	-8.9703598	-9.6999798	8.9703598	9.6999798	-0.53068	-1.46965	1209.5897	1370.5175	487.85779	303.50858	726.50513	1068.5786	1204.8164	1368.9478	622.51453	849.20746	582.22906	516.61829	4.8460689	4.6917434	214.70346	189.10345	214.70346	189.10345	4	4	0	0	2.4957504	2.6568627	2	2	0.42857143	0.14285715	0.42109999	-0.1058	3.1243138	32.897186	31.897676	31.775154	0	0	0	0	26.618963	26.618963	65.794373	66.100677	0	0	16.78553	16.78553	0	0	59.087322	26.190136	4.9381499	4.3817902	47.724434	47.724434	21.808937	54.889908	3.1243138	0	2.7567475	2.7567475	2.3279202	35.225109	16.78553	16.78553	10.088739	10.088739	98.691559	32.897186	2.3193624	2.881171	1.9344759	1.312762	0.44416571	0.27896041	58.439999	105.94	0.61744827	0.61744827	4.9068904	4.9068904	2.2940331	2.5307083	7.362936	7.329134	214.70346	189.10345	241.15387	212.24538	176.25	158.375	204.73689	189.9944	32.816418	55.396961	0	17.742489	108.39793	40.59901	66.371155	66.371155	32.816418	73.13945	1.8182803	2.3832898	0.23681289	0.060537752	2.8686626	3.1176426	2.4035611	2.7653787	1.5731322	2.2163036	0.55920309	1.1149503	0.21493635	0.66703492	0.047772031	0.37038565	0.000505434	0.17986454	0	0.071218207	487	423.5	294.125	254.75	223.25	190	177.625	145.875	138.125	111.5	114	80.125	78.375	57.875	58.625	41.375	0.5	6.5	0.5	0.5	0.70710677	6.5192022	0.5	0.5	0.5	0.70710677	0.70710677	0.86602539	-2.6971712	-2.6887951	-2.6862466	-2.6822512	-2.6308494	-2.6777284	-5.0812378	-8.5685196	-4.9571161	-8.5436449	-4.9015346	-8.1041269	1.1927823	1.2100118	253.125	273.625	357.125	360.125	218.125	312.5	67.75	149	21.75	78	4.625	39.375	0.125	18	0	6.5	0.09742441	0.44802633	0.026038002	0.27506426	0.74118751	0.35078952	0.65735382	0.35949704	0.73542285	0.52263027	0.96832788	0.54764003	1.2738143	0.4772287	1.2781007	0.33487827	0.87271971	0.36901858	0.5578447	0.28224844	0.26508075	0.50154603	0.66608649	0.66899985	0.95081586	0.99155176	1.2040219	1.5274402	1.4012042	1.8783916	3.135484	2.3812888	5.3640709	2.8143582	0	2.7347858	1.3115474	1.2561321	330.14438	316.14905	433	397.125	831	991.875	522.125	691.125	246	411.5	67.75	172	21.75	85.125	4.625	40.125	0.125	18	0	6.5	577.875	718.25	165	331	27.875	99	0	23	0	7.125	0	0.75	0	0	194.194	194.15399	258	277	25	22	76	74
Paracetamol	Theobromine	No	Pa TS	O=C(Nc1ccc(O)cc1)C	O=C1N(C)c2ncn(C)c2C(=O)N1	2.6221473	4.0611382	-46027.703	-57037.418	-211907.94	-290372.56	-59.09457	1.2334599	-8.4655199	-9.0347204	8.4655199	9.0347204	0.25455999	-0.41156	22.785137	23.658344	342.47772	347.17325	342.47772	347.17325	1	1	1	1	0	0	0	0	2	3	6	5	20	21	2	1	4	4	11	13	7	3	31.909237	38.587181	1.5954618	1.8374848	8	7	0	0	0	9	8	0	1	4	2	2	0	0	0	2.2054572	2.1864398	-2.2998581	-2.3987832	-0.61590123	-0.40492865	0.62525588	0.28777495	2.2784643	2.4350753	-2.3489609	-2.6250503	-0.55154735	-0.28681675	0.67019856	0.40983206	2.3865898	2.3658948	-1.9821142	-2.0881677	-0.44730929	-0.15698251	0.78438872	0.52724165	2.5906546	2.7363653	11.456863	16.601656	1	0	0.090909094	0	6	5	20	22	1	2	11	14	2	2	2	0	0.18181819	0	13	15	0	0	8.2675848	9.5854216	6.1648631	7.2354875	4.809401	4.5773501	5.5604777	5.0165076	5.1815405	6.1090608	3.2490981	3.7135005	2.3213673	0.5	3.2103434	0.66666669	0	0	0	0	1.0283333	1.1375974	0.74203622	0.83756173	7	6	-13.880193	-40.685917	5.5964031	40.165943	-42.233067	-111.76181	-31.804945	-108.43531	0.000179171	0.000577945	0	0	2.58E+11	2.70E+12	-3.8982153	-2.1538258	2.58E+11	2.70E+12	-16.360397	-17.202751	3.7313185	8.2449799	10.004702	13.046362	8.5968523	19.337894	10.428119	3.3265002	-0.81409049	-0.8409673	-0.45780459	-0.45864016	0.082701199	-0.048501439	2.0724747	2.2600362	-0.99736053	-1.1698163	-0.31261334	-0.34380859	0.12389528	0.04089392	2.2220063	2.2250965	-0.46823248	-0.48539487	-0.23143777	-0.17140485	0.20670979	0.13187854	2.373507	2.5350873	0.025435461	0.025994467	2.8072677	5.9137568	7.0392466	8.2118826	2.7336121	4.7716837	1.0882716	0.031853803	1.0881463	0.050883748	-1.4732229	-1.517977	0	0	4.4597535	5.0601974	4.2467012	4.6989002	-0.001280073	-0.077783622	9.8922091	8.0714035	14	10.37304	1.0098538	1.3246787	0.000763623	0.04899605	9.090909	9.5510206	4.1326532	3.2925169	3.2653062	1.4268727	6.1692924	6.1684279	2.6813617	2.0390365	2.0340402	0.85230362	1.5038276	0.96751153	3	6	2	1	0	0	0.889	-0.801	-1.23238	-0.79431999	3.1528637	4.4049644	-46165.371	-57215.867	-211401.44	-289873.19	-63.83979	-36.95998	-8.8845196	-9.2037601	8.8845196	9.2037601	0.086259998	-0.45293	4.2307181	4.399972	0	0.14663438	0.36321774	0.88946933	0.64277059	6	10	1	2	1	0	0	0	1.091136	1.6101176	-1.091136	-1.6101176	0.20358108	0.20539343	0.32977641	0.20354173	38.243385	72.069695	25.520063	21.236927	0	4.2653861	8.6190128	26.509127	23.273705	0	0	12.949531	0	17.440542	49.019615	0	0	0	0	0	0	0	19.249496	13.566921	13.703812	7.9044313	0	0.73069018	0.66203254	0.42426834	0.17582177	0.12923095	0.17582177	0.26930982	0.33796743	0.57573169	0.82417822	0.14007887	0.16214567	121.40208	124.08113	70.490967	32.953308	21.471352	32.953308	44.745056	63.343384	95.656166	154.47121	23.273705	30.390074	0.42857143	0.5	0.75	1	2.3593779	4.3118601	-42345.938	-50485.457	-206280.09	-279702.78	-64.435822	-50.813969	-8.5842695	-9.0474997	8.5842695	9.0474997	0.14544	-0.60676003	998.0589	1042.5383	143.75471	377.53799	872.00146	668.11249	980.36157	1039.4261	158.908	462.46524	746.61365	576.90009	92.537231	3.1729891	166.14714	187.42451	166.14714	187.42451	4	3	0	0	2.5695226	2.4055169	1	2	0.72727275	0.38461539	1.3506	0.078900002	25.385227	21.135065	23.269535	28.773361	23.862217	0	0	0	0	26.618963	0	32.897186	0	0	70.572739	16.78553	0	0	41.326191	59.087322	4.2410498	4.47542	23.862217	47.724434	25.385227	18.684622	0	21.135065	5.2434282	2.7567475	20.767498	2.3279202	70.572739	16.78553	5.2587838	10.088739	33.326015	65.794373	2.6814387	2.3777001	1.2461143	1.5635991	0.4276492	0.3833518	49.330002	67.230003	0.68403846	0.64772749	4.4594316	4.8073549	2.5872664	2.2675824	6.5690522	7.1367445	166.14714	187.42451	203.71646	215.10892	147	158.375	175.56148	184.98833	13.566921	32.816418	5.6825762	5.6825762	107.8005	74.498474	12.949531	66.371155	32.816418	38.498993	1.42339	3.7656045	0.20253021	0.12713383	2.9295132	2.9881577	2.310179	2.4732282	1.2408469	1.7721915	0.53220707	0.76641273	0.21274824	0.37434208	0.03194708	0.19578986	0	0.09382847	0	0.022755286	441.375	438.125	257	262	191.875	200.375	162.5	163.75	137.25	130.5	101.25	99.125	62	63.375	29.375	41.625	6.5383482	0.5	0.86602539	0.5	6.4031243	0.70710677	0.5	0.5	0.70710677	2.5495098	0.86602539	2.5980761	-2.1081312	-2.5960779	-2.0949643	-2.5632179	-2.0442076	-2.5532629	-4.6884875	-6.7977824	-4.546155	-6.7296023	-4.4195576	-6.5882711	1.1931926	1.1848286	184.875	252.375	225.125	318.5	134.25	231.625	45.25	91.375	15.5	40.625	2.75	18.25	0	8.75	0	2.125	0.1009772	0.2202121	0.016923077	0.11145038	0.38018149	1.0562906	0.45126364	0.99694902	0.6897828	1.0782771	0.80959594	1.2633193	0.90600407	1.4755157	0.64773017	1.3838028	0.93258959	0.82385576	1.2423031	0.28113949	0.20847005	0.43926314	0.54942191	1.0476993	0.76547641	1.5631663	0.86720431	2.2232203	0.870175	2.6916256	1.7265495	3.2100651	0	4.308629	0	4.8350296	1.2569081	1.2789156	303.52258	307.68253	381.5	393.5	744.75	851.375	430.25	543.125	186.5	289	61.25	104.125	19.375	44.125	2.75	18.25	0	8.75	0	2.125	559.875	599	205.125	224.625	52.25	57.375	16	12.75	3.875	3.5	0	0	0	0	151.16499	180.16699	166	214	11	21	50	70
Paracetamol	Theophylline	Yes	Pa TS	O=C(Nc1ccc(O)cc1)C	O=C1N(C)C(=O)c2[nH]cnc2N1C	2.6221473	3.2514985	-46027.703	-57034.191	-211907.94	-291869.5	-59.09457	4.4604101	-8.4655199	-9.0796299	8.4655199	9.0796299	0.25455999	-0.38097	22.785137	23.658344	342.47772	347.07523	342.47772	347.07523	1	0	1	0	0	1	0	1	2	4	6	5	20	21	2	2	4	6	11	13	7	3	31.909237	38.587181	1.5954618	1.8374848	8	7	0	0	0	9	8	0	1	4	2	2	0	0	0	2.2054572	2.2100117	-2.2998581	-2.4476259	-0.61590123	-0.36277857	0.62525588	0.30488533	2.2784643	2.4684062	-2.3489609	-2.6250393	-0.55154735	-0.28730136	0.67019856	0.44129872	2.3865898	2.3463197	-1.9821142	-2.1470768	-0.44730929	-0.11105963	0.78438872	0.46284249	2.5906546	2.7625461	11.456863	16.601656	1	0	0.090909094	0	6	5	20	22	1	2	11	14	2	2	2	0	0.18181819	0	13	15	0	0	8.2675848	9.5854216	6.1648631	7.2354875	4.809401	4.5773501	5.5604777	5.0165076	5.1815405	6.1258979	3.2490981	3.7175834	2.3213673	0.5	3.2103434	0.66666669	0	0	0	0	1.0283333	1.1586303	0.74203622	0.83756173	7	5	-13.880193	-17.013618	5.5964031	41.10659	-42.233067	-79.733543	-31.804945	-74.260666	0.000179171	0.000269717	0	0	2.58E+11	7.77E+12	-3.8982153	-2.4464338	2.58E+11	7.77E+12	-16.360397	-17.739798	3.7313185	8.4609613	10.004702	11.784807	8.5968523	7.679224	10.428119	5.4728827	-0.81409049	-0.82482213	-0.45780459	-0.43568385	0.082701199	-0.008805067	2.0724747	2.2662055	-0.99736053	-1.0014195	-0.31261334	-0.33122537	0.12389528	0.053935751	2.2220063	2.2103412	-0.46823248	-0.48452434	-0.23143777	-0.15185234	0.20670979	0.082240485	2.373507	2.537256	0.025435461	0.033190753	2.8072677	5.9372511	7.0392466	8.414875	2.7336121	5.0295877	1.0882716	-0.10344886	1.0881463	-0.012784516	-1.4732229	-1.4907652	0	0	4.4597535	5.0601201	4.2467012	4.6988902	-0.001280073	0.002534284	9.8922091	11.673314	14	9.5920658	1.0098538	2.0953302	0.000763623	2.077651	9.090909	9.5510206	4.1326532	3.2925169	3.2653062	1.3333334	6.1692924	6.1684279	2.6813617	2.0390365	2.0340402	0.79643035	1.5038276	0.96751153	3	6	2	1	0	0	0.889	-0.99400002	-1.23238	-0.79431999	3.1528637	3.5611713	-46165.371	-57210.117	-211401.44	-291688	-63.83979	-32.080391	-8.8845196	-9.2161903	8.8845196	9.2161903	0.086259998	-0.40303999	4.2307181	4.4038234	0	0.14663438	0.4273195	0.88946933	0.57903677	6	10	1	2	1	0	0	0	1.091136	1.6099945	-1.091136	-1.6099945	0.20358108	0.20687523	0.32977641	0.21050169	38.243385	72.069695	25.520063	21.236927	0	10.964937	8.6190128	19.809576	23.273705	0	0	12.949531	0	17.440542	49.019615	0	0	0	0	0	0	0	19.249496	13.566921	13.566921	7.9044313	0.13689101	0.73069018	0.66203254	0.42426834	0.17582177	0.12923095	0.17582177	0.26930982	0.33796743	0.57573169	0.82417822	0.14007887	0.16214567	121.40208	124.08113	70.490967	32.953308	21.471352	32.953308	44.745056	63.343384	95.656166	154.47121	23.273705	30.390074	0.42857143	0.2	0.75	0.25	2.3593779	3.4703879	-42345.938	-50482.875	-206280.09	-281125.97	-64.435822	-48.238838	-8.5842695	-9.1041098	8.5842695	9.1041098	0.14544	-0.57255	998.0589	1012.8203	143.75471	431.4267	872.00146	584.60223	980.36157	1009.6115	158.908	572.78198	746.61365	436.76678	92.537231	3.2714293	166.14714	187.42451	166.14714	187.42451	4	4	0	0	2.5695226	2.3709836	1	2	0.72727275	0.38461539	1.3506	0.0515	25.385227	3.1243138	23.269535	29.998583	23.862217	16.78553	0	0	0	26.618963	0	65.794373	0	0	70.572739	16.78553	0	0	41.326191	26.190136	4.2410498	4.44802	23.862217	47.724434	25.385227	19.909843	0	19.909843	5.2434282	2.7567475	20.767498	2.3279202	70.572739	16.78553	5.2587838	10.088739	33.326015	65.794373	2.6814387	2.1369205	1.2461143	1.8370808	0.4276492	0.38931119	49.330002	69.300003	0.68403846	0.64772749	4.4594316	4.8073549	2.5872664	2.1923411	6.5690522	7.1445317	166.14714	187.42451	203.71646	215.10892	147	155.5	175.56148	184.84155	13.566921	27.133842	5.6825762	0	107.8005	74.498474	12.949531	66.371155	32.816418	38.498993	1.42339	1.5729883	0.20253021	0.13312341	2.9295132	2.99105	2.310179	2.5842466	1.2408469	1.83103	0.53220707	0.74686277	0.21274824	0.35070565	0.03194708	0.13414796	0	0.044843622	0	0.014973779	441.375	424.875	257	256.5	191.875	193	162.5	152	137.25	118.125	101.25	98	62	69.625	29.375	52.75	6.5383482	0.5	0.86602539	0.70710677	6.4031243	0.5	0.5	0.5	0.70710677	0.5	0.86602539	1	-2.1081312	-2.6445005	-2.0949643	-2.6403537	-2.0442076	-2.6319106	-4.6884875	-7.2475901	-4.546155	-7.0420055	-4.4195576	-6.9782	1.1931926	1.1794872	184.875	245.25	225.125	335.125	134.25	224.875	45.25	84.25	15.5	33	2.75	12.375	0	4.5	0	1.125	0.1009772	0.19106218	0.016923077	0.081414476	0.38018149	0.45835042	0.45126364	0.43913975	0.6897828	0.45798081	0.80959594	0.62690359	0.90600407	0.90942222	0.64773017	0.94099307	0.93258959	0.78584737	1.2423031	0.4424893	0.20847005	0.14517355	0.54942191	0.17242502	0.76547641	0.35849127	0.86720431	0.75479048	0.870175	1.5306979	1.7265495	2.766825	0	4.3230228	0	4.7871661	1.2569081	1.2849793	303.52258	306.42514	381.5	393.75	744.75	841.125	430.25	555.125	186.5	285.25	61.25	95	19.375	36.875	2.75	12.375	0	4.5	0	1.125	559.875	595.875	205.125	220	52.25	60.375	16	10.75	3.875	3.875	0	0	0	0	151.16499	180.16699	166	211	11	22	50	70
Hydroquinone	Triethylenediamine	Yes	DB	Oc1ccc(O)cc1	N12CCN(CC1)CC2	2.2655861	0	-34394.949	-31061.16	-132538.2	-158407.2	-65.657272	20.868839	-8.7336998	-9.0020905	8.7336998	9.0020905	0.23301999	2.85517	16.164759	20.761517	274.88693	282.49368	274.88693	282.49368	1	1	1	0	0	0	0	1	2	2	6	0	14	20	2	0	4	2	8	8	6	6	20.283419	25.909237	1.4488156	1.2954619	6	6	0	0	0	6	12	0	0	2	2	0	0	0	0	2.2646422	2.0315874	-2.1692731	-2.8530731	-0.75684702	-0.094487779	0.79791343	0.043904316	2.1309874	2.7405224	-1.9700137	-2.9771237	-0.70276606	-0.058330715	0.79322523	0.123	2.3751178	2.6189935	-1.8550557	-2.5649481	-0.59695941	0.1057	0.9400999	0.13711941	2.4445145	3.0196033	6.5592418	17.078484	0	0	0	0	6	0	14	21	0	0	8	9	1	2	0	0	0	0	8	21	0	0	5.9831276	5.3973413	4.2038283	5.1370678	3.309401	4.2426405	3.9831276	4.2426405	3.7876937	3.9494898	2.2685809	3.3973665	1.8213673	1.5	2.6329932	1.5	0	0	0	0	1.0499356	0.912	0.75463432	0.66579312	5	3	0.53364009	85.359024	5.5413613	8.2554331	-14.992929	51.549786	-11.889457	62.447605	8.16E-15	0	0	0	3.66E+11	6.75E+09	-2.503916	-1.1568213	3.66E+11	6.75E+09	-13.231646	-6.1978011	3.250742	1.9227746	4.6241078	3.3875551	3.6309934	12.733217	3.1034725	10.897819	-0.76621825	-0.87128556	-0.46372244	-0.30992544	0.18543673	-0.11609568	1.8931462	2.4203887	-0.76267397	-0.95678228	-0.311885	-0.30936006	0.15752824	-0.037	2.110517	2.3394473	-0.43245378	-0.50755262	-0.25147852	-0.08430963	0.28108415	-0.054299999	2.1841278	2.6603494	0	0.71426815	1.7703366	4.2620811	4.9581981	1.7610587	1.4276696	1.7610587	0.85245848	-2.2242501	0.85214829	-0.28964365	-0.91941267	-0.50230354	0	0	3.4274228	0	3.0372181	3.220346	-0.003532042	0.99006265	9.4504375	14	14	5.0094528	1.0237448	1.0599664	0.002109406	2.7386315	6.125	4.8395061	2.52	1.75	1.8	0.80000001	4.3645353	4.8395061	1.6948504	1.75	1.1498824	0.80000001	0.9246543	1.058642	2	2	2	0	0	0	1.29	-0.66000003	-0.66097999	0.31600001	2.2433197	0	-34511.742	-31167.361	-132479.31	-157920.38	-73.92952	19.455561	-8.5236101	-9.3815403	8.5236101	9.3815403	0.12799001	2.5789599	3.030412	3.2116396	0	0.21303344	0.94359487	0.78696656	0.99923569	6	9	1	2	0	4	0	0	0.8377021	0.59739727	-0.8377021	-0.59739727	0.25941595	0.073492654	0.42954472	0.5	0	130.33858	33.978584	0	0	0	0	0	20.648346	0	0	0	0	0	49.019615	0	0	0	0	0	0	0	0	0	0	15.535081	0	0.69640094	1	0.54164976	0	0.13034795	0	0.30359903	0	0.45835027	1	0.17325108	0	82.998199	130.33858	64.554695	0	15.535081	0	36.183426	0	54.626926	130.33858	20.648346	0	0.40000001	0	0.66666669	0	2.2192328	0	-32066.877	-28151.016	-129397.34	-153233.45	-65.979332	2.7681401	-8.7619305	-9.0774603	8.7619305	9.0774603	0.17335001	2.3347299	427.53601	297.88229	91.079468	191.0271	336.45654	202.29137	427.53601	202.44611	149.84116	95.564606	277.69485	101.53672	0	100.78096	119.18163	130.33858	119.18163	130.33858	3	3	0	0	1.9704664	1.6295675	1	2	1	1	1.0978	-0.38240001	50.770454	0	0	6.2486277	0	0	0	110.63747	0	0	0	0	0	0	70.572739	0	0	0	10.486856	0	2.97716	3.2880001	0	0	50.770454	6.2486277	0	0	10.486856	0	0	0	70.572739	0	0	110.63747	0	0	1.8412997	1.2706209	1.3539026	1.2698603	0	1.0738575	40.459999	6.48	0.8112781	0.85714841	4	4.1699252	1.9905418	1.5501993	5.649457	5.6940689	119.18163	130.33858	145.91438	168.48477	104.875	123	127.77341	140.26489	0	0	0	0	80.151016	121.79704	0	0	27.133842	0	2.1986532	0.12527215	0.28940561	0.20381236	3.0693126	2.9532342	2.5533705	1.8377861	1.0295597	0.81614739	0.43906951	0.47484249	0.17743479	0.28466746	0.020964067	0.14355214	0	0.034781296	0	0	367.375	328.25	208.5	174.125	151.375	151	132.5	141.875	113.875	125.375	98.25	107	57.875	25.625	22.375	4	6.5	7.1589108	0.5	0.70710677	6.5192022	6.8007355	0.5	8.5146933	0.5	8.5146933	1	0.70710677	-1.9749132	-1.8179762	-1.949054	-1.8144419	-1.9296148	-1.7942014	-4.4403486	-5.4269648	-4.4254093	-5.3707447	-4.3248544	-5.3677449	1.1331062	1.1179529	169.5	197.5	200	219.5	93.375	123.875	32.25	54.625	11.5	25.125	1.25	9.5	0	2.5	0	0	0.0867052	0.16639073	0.010377359	0.06696035	0.33929408	0.016693452	0.32038036	0.044959474	0.30413321	0.010457698	0.35941282	0.040752202	0.47265422	0.069797307	0.52830249	0.08395464	0.44361633	0.17917112	0.69890308	0.16853328	0.2438675	0.014907819	0.5475356	0.034671634	0.9750604	0.082658894	1.3431569	0.080563925	1.8991296	0.11719128	2.5391667	0.37619862	0	1.1726425	0	0	1.2089783	1.2406276	240.49232	243.22366	290.75	301.75	605.5	561.75	328.875	266.5	121.5	123.875	39.375	54.625	13.125	25.125	1.375	9.5	0	2.5	0	0	436	364.25	128.875	47	28.125	0	7.125	0	1.625	0	0.125	0	0	0	110.112	112.17599	62	54	7	7	36	42
