Split (1)

train · 11.4k rows

smiles stringlengths 5 589	molecule_id stringlengths 9 9	molecular_weight float64 55.1 3.6k	logP float64 -14.09 19.8	hydrogen_bond_acceptors int64 0 100	hydrogen_bond_donors int64 0 55	Lipinski float64 0 4	QED float64 0.01 0.94	stereo_centers int64 0 66	tpsa float64 0 1.68k	AMES float64 0 1	BBB_Martins float64 0.01 1	Bioavailability_Ma float64 0.05 1	CYP1A2_Veith float64 0 1	CYP2C19_Veith float64 0 1	CYP2C9_Substrate_CarbonMangels float64 0 0.81	CYP2C9_Veith float64 0 0.96	CYP2D6_Substrate_CarbonMangels float64 0 0.91	CYP2D6_Veith float64 0 0.99	CYP3A4_Substrate_CarbonMangels float64 0.02 0.96	CYP3A4_Veith float64 0 1	Carcinogens_Lagunin float64 0 0.95	ClinTox float64 0 0.85	DILI float64 0 0.99	HIA_Hou float64 0 1	NR-AR-LBD float64 0 0.98	NR-AR float64 0 0.98	NR-AhR float64 0 0.98	NR-Aromatase float64 0 0.75	NR-ER-LBD float64 0 0.97	NR-ER float64 0 0.97	NR-PPAR-gamma float64 0 0.94	PAMPA_NCATS float64 0 1	Pgp_Broccatelli float64 0 1	SR-ARE float64 0 1	SR-ATAD5 float64 0 0.91	SR-HSE float64 0 0.96	SR-MMP float64 0 0.99	SR-p53 float64 0 0.92	Skin_Reaction float64 0.03 0.99	hERG float64 0 0.98	Caco2_Wang float64 -7.83 -3.56	Clearance_Hepatocyte_AZ float64 -74.8 190	Clearance_Microsome_AZ float64 -104.27 183	Half_Life_Obach float64 -71.23 302	HydrationFreeEnergy_FreeSolv float64 -25.29 3.62	LD50_Zhu float64 0.44 5.32	Lipophilicity_AstraZeneca float64 -5.65 6.17	PPBR_AZ float64 -89.38 125	Solubility_AqSolDB float64 -8.72 1.71	VDss_Lombardo float64 -21.53 62.9	molecular_weight_drugbank_approved_percentile float64 1.43 99.9	logP_drugbank_approved_percentile float64 0.74 100	hydrogen_bond_acceptors_drugbank_approved_percentile float64 1.94 100	hydrogen_bond_donors_drugbank_approved_percentile float64 11.8 99.9	Lipinski_drugbank_approved_percentile float64 0.19 63.8	QED_drugbank_approved_percentile float64 0 100	stereo_centers_drugbank_approved_percentile float64 22.5 100	tpsa_drugbank_approved_percentile float64 1.8 100	AMES_drugbank_approved_percentile float64 0.47 99.8	BBB_Martins_drugbank_approved_percentile float64 0 99.3	Bioavailability_Ma_drugbank_approved_percentile float64 0.31 100	CYP1A2_Veith_drugbank_approved_percentile float64 0.12 100	CYP2C19_Veith_drugbank_approved_percentile float64 0.43 99.7	CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile float64 0.27 99.8	CYP2C9_Veith_drugbank_approved_percentile float64 0.54 99.3	CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile float64 0.12 99.5	CYP2D6_Veith_drugbank_approved_percentile float64 0.5 99.9	CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile float64 0.58 100	CYP3A4_Veith_drugbank_approved_percentile float64 0.16 99.9	Carcinogens_Lagunin_drugbank_approved_percentile float64 0 99.9	ClinTox_drugbank_approved_percentile float64 0.12 99.7	DILI_drugbank_approved_percentile float64 0.58 99.6	HIA_Hou_drugbank_approved_percentile float64 0.31 100	NR-AR-LBD_drugbank_approved_percentile float64 0 99.9	NR-AR_drugbank_approved_percentile float64 0.62 99	NR-AhR_drugbank_approved_percentile float64 0.19 99.7	NR-Aromatase_drugbank_approved_percentile float64 0.74 99.3	NR-ER-LBD_drugbank_approved_percentile float64 1.32 99.8	NR-ER_drugbank_approved_percentile float64 1.98 99.7	NR-PPAR-gamma_drugbank_approved_percentile float64 2.29 100	PAMPA_NCATS_drugbank_approved_percentile float64 0.19 100	Pgp_Broccatelli_drugbank_approved_percentile float64 0.16 100	SR-ARE_drugbank_approved_percentile float64 0.5 100	SR-ATAD5_drugbank_approved_percentile float64 0.97 100	SR-HSE_drugbank_approved_percentile float64 0.5 100	SR-MMP_drugbank_approved_percentile float64 0.23 99.9	SR-p53_drugbank_approved_percentile float64 0.23 100	Skin_Reaction_drugbank_approved_percentile float64 0.5 99.7	hERG_drugbank_approved_percentile float64 0.5 98.6	Caco2_Wang_drugbank_approved_percentile float64 0.31 100	Clearance_Hepatocyte_AZ_drugbank_approved_percentile float64 0.7 99.9	Clearance_Microsome_AZ_drugbank_approved_percentile float64 0.12 100	Half_Life_Obach_drugbank_approved_percentile float64 0.04 99.7	HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile float64 0.04 99.9	LD50_Zhu_drugbank_approved_percentile float64 0.08 100	Lipophilicity_AstraZeneca_drugbank_approved_percentile float64 0.04 100	PPBR_AZ_drugbank_approved_percentile float64 0.12 100	Solubility_AqSolDB_drugbank_approved_percentile float64 0.08 99.8	VDss_Lombardo_drugbank_approved_percentile float64 0 99.9
OCC1O[C@H](OC/C=C/c2ccccc2)[C@H](C([C@@H]1O)O)O	Mol_00001	296.319	-0.4837	6	4	4	0.58541	5	99.38	0.376643	0.664733	0.750188	0.00381	0.064351	0.071274	0.005174	0.036667	0.001938	0.168691	0.00025	0.054482	0.083904	0.230104	0.712657	0.033469	0.029768	0.011019	0.019683	0.034955	0.191619	0.005197	0.397309	0.024541	0.134172	0.005559	0.003304	0.006341	0.021682	0.502486	0.131585	-5.6035	63.286349	2.800881	25.398181	-17.879344	2.087999	-0.040252	46.79975	-0.908401	-2.028393	39.433889	18.805739	69.503684	86.021714	63.8038	58.860023	83.966654	66.88639	74.059713	43.582784	43.117487	22.373013	42.109345	25.901512	22.76076	26.560682	10.275301	19.813881	11.67119	21.791392	47.188833	35.478868	21.170997	78.169833	58.743699	37.029857	46.801086	68.514928	78.790229	51.143854	29.197363	33.889104	51.221404	47.266382	23.381155	28.92594	50.213261	58.162078	34.238077	20.589376	72.741373	31.872819	72.159752	3.955021	24.040326	25.513765	19.775107	84.645211	21.054672
O[C@@H]1C(CO[C@H]2OC(CO[C@@]3(O)OC[C@H](C([C@@H]3O)O)O)[C@H](C([C@@H]2O)O)O)O[C@@H]([C@H](C1O)O)OC/C=C/c1ccccc1	Mol_00002	606.574	-4.8762	16	10	1	0.111992	14	257.68	0.193525	0.201393	0.234012	0.000696	0.055294	0.01362	0.007324	0.016984	0.007967	0.298308	0.003158	0.008861	0.049434	0.208397	0.023341	0.03341	0.03416	0.005382	0.01821	0.079329	0.251254	0.003525	0.18279	0.108278	0.153502	0.011586	0.003937	0.024868	0.032775	0.30887	0.490377	-6.894016	50.798237	40.693818	26.101145	-16.488639	2.285205	0.728429	74.908666	-1.868889	-6.195462	89.453276	5.544785	96.374564	96.54905	2.908104	6.24273	97.518418	94.687864	50.988755	12.640558	5.467235	9.383482	39.93796	4.652966	26.444358	11.67119	22.062815	32.183017	24.466848	3.179527	35.789066	33.617681	3.644824	78.131059	62.621171	26.366809	45.792943	85.226832	84.761535	44.086855	18.999612	52.578519	54.556029	58.200853	26.134161	44.552152	57.774331	36.370686	63.047693	3.373401	62.737495	71.423032	72.974021	5.854983	34.742148	37.572703	49.476541	71.306708	5.622334
OC/C=C/c1cc(OC)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O	Mol_00003	372.37	-1.112	9	5	4	0.403111	5	138.07	0.36736	0.283814	0.596892	0.005809	0.039768	0.044241	0.010159	0.031594	0.006393	0.2546	0.004799	0.041278	0.110254	0.508784	0.330636	0.017396	0.025676	0.08909	0.028167	0.025804	0.098445	0.00291	0.260325	0.036186	0.195621	0.013094	0.003938	0.012473	0.064245	0.340536	0.329184	-5.875193	26.398287	10.689133	-13.383601	-16.200797	1.953873	-0.576548	51.584384	-1.577369	-2.576459	58.937573	14.695618	86.254362	90.75223	63.8038	34.121753	83.966654	82.08608	73.206669	17.487398	25.47499	27.336177	34.354401	16.401706	30.205506	23.381155	20.04653	28.732067	26.87088	16.867003	53.392788	54.517255	13.416053	63.357891	52.539744	69.755719	51.803024	60.682435	54.749903	41.101202	23.846452	38.735944	60.604886	60.798759	26.134161	36.176813	68.863901	39.860411	53.08259	14.269097	39.860411	41.450174	14.501745	6.359054	18.340442	18.340442	23.458705	75.339279	18.379217
OC/C=C/c1cc(OC)c2c(c1)[C@H](CO)[C@H](O2)c1ccc(c(c1)OC)O[C@@H]1OC(CO)[C@H](C([C@@H]1O)O)O	Mol_00004	520.531	0.0976	11	6	1	0.265282	7	167.53	0.236137	0.067022	0.534233	0.002783	0.061638	0.055551	0.036454	0.032536	0.014993	0.598018	0.105549	0.060784	0.103575	0.737819	0.399733	0.014877	0.034255	0.148421	0.062847	0.027684	0.094611	0.014309	0.304601	0.382902	0.304033	0.034438	0.01792	0.097573	0.130971	0.146517	0.631943	-6.314316	15.43682	43.361771	7.950535	-13.115242	3.004068	0.73985	73.915276	-2.460516	0.387089	83.637069	24.660721	90.732842	93.059325	2.908104	17.758821	89.782862	87.398216	58.006979	3.993796	21.326095	19.736332	41.566499	20.240403	49.476541	23.962776	30.593253	60.64366	56.107018	23.924002	51.6867	67.157813	14.967041	58.704924	62.737495	77.433114	65.219077	62.621171	53.043815	66.653742	25.979062	70.376115	71.772005	75.649477	55.331524	63.125242	79.061652	12.950756	69.523071	7.444746	28.305545	73.555642	51.066305	19.581233	78.867778	37.805351	48.23575	61.613028	40.054285
OCC1O[C@@](O)(O[C@H](c2ccccc2)O)[C@H](C([C@@H]1O)O)O	Mol_00005	302.279	-2.186	8	6	3	0.344817	6	139.84	0.267156	0.709448	0.647772	0.000996	0.032705	0.087649	0.0028	0.026168	0.002594	0.102895	0.000104	0.027779	0.092737	0.106767	0.46533	0.010313	0.02058	0.002454	0.003961	0.025892	0.112707	0.000611	0.141842	0.008579	0.016698	0.000757	0.000592	0.003879	0.007905	0.249111	0.051364	-5.742706	57.169917	6.519749	23.318104	-19.136095	1.579597	-0.789521	34.076721	-0.296288	-5.438881	41.178751	10.236526	82.357503	93.059325	20.918961	26.677007	87.126793	82.667701	62.582396	46.91741	29.817759	11.128344	31.485072	31.950368	16.440481	19.30981	12.214036	10.818147	9.150834	11.981388	49.554091	21.713843	16.130283	48.623497	45.443971	16.905777	28.460644	60.798759	61.070182	20.7057	16.750679	21.015898	14.811943	20.511826	6.669252	23.807677	34.238077	28.576968	22.10159	17.022102	68.514928	36.48701	70.027142	2.830554	7.832493	14.967041	11.283443	90.38387	7.444746
OCC1(O)COC([C@@H]1O)(O)OCC1O[C@@](O)(O[C@H](c2ccccc2)O)[C@H](C([C@@H]1O)O)O	Mol_00006	450.393	-4.4011	13	9	2	0.179406	9	218.99	0.182061	0.377243	0.336963	0.000768	0.036773	0.031411	0.00638	0.021455	0.007523	0.233094	0.001272	0.010911	0.079531	0.104095	0.093926	0.019723	0.031828	0.003938	0.010414	0.068794	0.226138	0.000997	0.15126	0.043526	0.04341	0.00258	0.001721	0.011325	0.015263	0.262386	0.266793	-6.455123	45.924786	23.796724	29.554843	-17.140482	1.695693	0.189523	54.29305	-0.965451	-3.449674	75.222955	6.010081	93.544009	96.064366	9.848779	10.895696	93.951144	93.291974	49.205118	23.032183	10.818147	9.810004	33.03606	11.67119	24.970919	15.316014	21.558744	26.832105	18.922063	4.265219	46.064366	21.093447	7.289647	66.188445	60.72121	22.450562	38.464521	82.977898	83.055448	25.785188	17.371074	40.67468	28.150446	35.750291	15.277239	35.052346	44.590927	30.476929	48.429624	6.010081	58.821249	56.455991	75.494378	4.76929	10.275301	29.817759	26.444358	83.869717	14.424195
OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O	Mol_00007	432.381	0.0499	10	6	3	0.331027	5	170.05	0.588779	0.106203	0.275721	0.058884	0.072394	0.083405	0.030946	0.039216	0.058182	0.313828	0.013901	0.048191	0.308802	0.739905	0.399729	0.104724	0.081606	0.228043	0.140563	0.189272	0.28664	0.011516	0.1134	0.127062	0.134384	0.054482	0.023868	0.140828	0.202	0.275687	0.567548	-6.386073	43.204896	8.538295	29.962712	-15.623657	2.612211	0.734557	79.273927	-3.615287	3.49079	72.314851	23.924002	88.91043	93.059325	20.918961	25.164793	83.966654	87.59209	87.320667	6.475378	7.405971	53.974409	44.20318	30.39938	47.266382	27.956572	52.888717	33.191159	35.633967	19.697557	77.006592	67.312912	14.967041	90.926716	83.947266	83.598294	79.488174	93.330748	87.708414	63.047693	14.928267	54.323381	51.260178	81.155487	60.759984	68.28228	85.420706	32.066693	67.351687	6.514153	56.378441	38.580845	75.727026	7.871268	55.641722	37.611477	55.680496	39.046142	64.753781
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)oc(cc4=O)c3ccc(cc3)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O	Mol_00008	594.522	-2.1259	15	9	1	0.141754	10	249.2	0.514414	0.100185	0.143069	0.010993	0.035237	0.02797	0.013688	0.022773	0.041675	0.391555	0.007892	0.019187	0.163341	0.614463	0.065184	0.091515	0.073269	0.078685	0.090853	0.197514	0.300873	0.005853	0.074847	0.110754	0.122599	0.051191	0.013209	0.078285	0.141933	0.208267	0.660463	-6.918045	37.714469	33.999529	42.500895	-16.1063	2.544002	0.709939	83.978845	-3.755478	3.149658	88.871656	10.391625	95.637844	96.064366	2.908104	8.375339	95.52152	94.532765	83.714618	6.203955	2.442807	34.703373	32.45444	10.197751	34.974796	16.634354	47.692904	41.178751	30.709577	8.336565	62.03955	60.64366	6.010081	90.151221	82.00853	68.049632	71.73323	93.485847	88.522683	52.927491	11.826289	52.966266	49.398992	80.535091	49.360217	60.411012	80.069794	21.868941	70.414889	3.295851	51.221404	65.257852	83.830942	6.630477	51.105079	37.262505	62.155874	36.603335	62.000775
OC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O	Mol_00009	446.364	0.1422	10	6	3	0.319947	5	187.12	0.155202	0.220249	0.254654	0.041921	0.026615	0.114726	0.018915	0.023503	0.052797	0.143135	0.002609	0.031259	0.413444	0.83996	0.226311	0.045018	0.088911	0.07433	0.03875	0.081566	0.166404	0.017453	0.036232	0.032661	0.099888	0.014912	0.00982	0.01546	0.057508	0.162031	0.23594	-6.823925	1.266869	-7.076851	21.90005	-16.303453	2.666547	-0.990047	79.319721	-2.91101	-0.076799	74.641334	25.009694	88.91043	93.059325	20.918961	23.924002	83.966654	89.918573	44.86235	13.765025	6.281504	50.058162	28.732067	40.67468	39.705312	17.293525	51.376503	16.401706	23.381155	13.299729	83.947266	75.261729	11.360993	83.094223	85.071733	67.235363	56.417216	85.498255	73.982164	69.484296	6.940675	37.495153	44.009306	62.931369	43.427685	38.697169	67.002714	15.19969	45.831718	3.722373	15.781311	19.30981	68.747577	6.16518	59.906941	12.756883	55.79682	52.578519	35.866615
CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C	Mol_00010	576.859	5.849	6	4	2	0.257173	14	99.38	0.384996	0.744024	0.647224	0.000675	0.098174	0.065813	0.037304	0.12007	0.149503	0.803746	0.086117	0.095791	0.097215	0.167845	0.986379	0.002794	0.00676	0.023089	0.07407	0.030661	0.116018	0.015187	0.71073	0.952468	0.308228	0.002819	0.14608	0.354005	0.019224	0.517808	0.78447	-5.809761	71.747093	70.127971	53.032935	-5.083549	3.406752	4.166948	113.547595	-6.053984	2.358071	87.708414	93.408298	69.503684	86.021714	9.848779	16.828228	97.518418	66.88639	74.873982	50.601008	29.778984	9.073284	49.166344	23.846452	49.786739	53.625436	69.019	88.25126	53.354013	36.176813	50.601008	29.778984	39.201241	21.752617	17.720047	49.437767	67.700659	65.296627	61.884451	67.312912	47.150058	97.324544	72.004653	36.56456	88.98798	80.302443	48.429624	59.790617	77.161691	15.548662	78.286157	87.320667	87.979837	88.677782	90.810392	96.626599	99.844901	5.001939	56.727414
OCC=Cc1ccc(c(c1)OC)OC(C(c1ccc(c(c1)OC)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)CO	Mol_00011	538.546	-0.2876	12	7	1	0.187437	7	187.76	0.265059	0.076715	0.377396	0.003949	0.110749	0.10435	0.047882	0.05432	0.019158	0.631092	0.065519	0.053929	0.072152	0.343302	0.391506	0.010677	0.021142	0.06307	0.030343	0.049099	0.111146	0.009648	0.238493	0.422542	0.126914	0.009488	0.019085	0.040318	0.039391	0.171789	0.67362	-6.540426	25.43264	33.478512	-15.556924	-13.189996	1.884464	0.724896	75.645843	-3.064293	-0.6659	85.032959	20.007755	92.322606	94.377666	2.908104	11.942613	89.782862	89.996123	62.272199	4.730516	12.601784	22.915859	51.570376	36.874758	53.315238	35.556417	34.044203	64.366033	50.213261	21.597518	43.854207	43.195037	14.773168	49.941838	46.452113	64.986429	53.354013	76.424971	60.411012	60.604886	22.915859	72.043428	50.135712	54.594804	56.53354	51.221404	61.341605	16.711904	70.99651	5.389686	38.542071	64.792555	11.826289	18.883288	15.471113	37.495153	50.29081	49.515316	30.825902
OCC1O[C@H](Oc2c(OC)cc(cc2OC)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(c(c2)OC)O[C@@H]2OC(CO)[C@H](C([C@@H]2O)O)O)[C@H](C([C@@H]1O)O)O	Mol_00012	742.724	-1.8464	18	8	1	0.118844	14	254.14	0.100538	0.079116	0.451018	0.000675	0.02348	0.034459	0.011746	0.028139	0.008499	0.720862	0.062964	0.017825	0.050052	0.623989	0.163292	0.014431	0.042538	0.065137	0.02751	0.029223	0.111352	0.007394	0.235862	0.249756	0.157867	0.037612	0.009291	0.053922	0.089975	0.077902	0.624241	-6.585084	30.071943	55.083015	12.659432	-12.029856	2.731554	0.823263	79.216312	-2.809813	-1.836748	92.865452	10.934471	97.460256	95.288872	2.908104	6.669252	97.518418	94.610314	33.540132	4.924389	16.479256	9.073284	26.987204	12.524234	32.221791	20.977123	22.838309	76.153548	49.786739	7.754944	36.409461	60.915083	9.654905	57.774331	69.135324	65.219077	51.454052	64.249709	60.449787	56.417216	22.799535	63.978286	55.253974	76.929042	42.303218	55.021326	74.44746	2.830554	69.251648	5.079488	44.241954	80.457542	58.355952	27.840248	63.629314	39.35634	55.641722	54.439705	22.644436
OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1C[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O	Mol_00013	622.62	-0.3523	14	9	1	0.093581	10	236.06	0.45922	0.159621	0.274566	0.012695	0.091761	0.042234	0.047545	0.026862	0.058565	0.553307	0.094552	0.028115	0.180703	0.404234	0.416093	0.119824	0.090482	0.036222	0.096049	0.17962	0.252423	0.023803	0.135997	0.204859	0.201862	0.153597	0.05753	0.293774	0.18166	0.24418	0.634361	-6.706484	75.667607	60.279501	-21.786022	-12.865315	2.463638	1.180644	84.280069	-3.407989	-2.761495	90.422644	19.503684	94.590927	96.064366	2.908104	5.079488	95.52152	94.222567	80.263668	10.35285	7.367197	36.138038	48.041877	15.587437	53.237689	19.813881	53.08259	56.184568	54.749903	12.058938	64.017061	47.770454	15.19969	91.585886	85.149283	55.79682	72.508724	93.020551	84.916634	73.943389	16.479256	61.651803	61.613028	91.818534	77.045366	77.704537	84.024816	27.685149	69.60062	4.420318	80.341218	82.784025	7.173323	21.44242	45.288872	45.133773	62.737495	42.652191	17.448623
OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O	Mol_00014	624.592	-1.0159	15	9	1	0.08727	10	245.29	0.479367	0.109313	0.16592	0.010241	0.112908	0.027914	0.038904	0.018644	0.072103	0.465778	0.048732	0.026223	0.140808	0.448618	0.148178	0.098284	0.084193	0.030931	0.073478	0.170468	0.257836	0.015521	0.119327	0.226756	0.18428	0.07155	0.033489	0.122626	0.1452	0.271931	0.643345	-6.82491	49.34029	56.252738	1.088922	-14.15411	2.082274	1.023041	85.486207	-3.186569	-2.666987	90.461419	15.509888	95.637844	96.064366	2.908104	4.730516	95.52152	94.49399	81.42691	6.9019	2.830554	34.082978	51.841799	10.158976	50.523459	13.14463	56.61109	48.390849	46.762311	11.477317	58.627375	50.988755	9.112059	90.577743	84.490112	53.74176	67.62311	92.594029	85.45948	67.584335	15.238465	62.892594	59.092672	84.567662	67.584335	66.304769	80.457542	31.71772	69.910818	3.722373	61.729352	81.388135	39.084917	13.222179	23.885227	42.535867	64.676231	46.91741	17.758821
OC[C@H]1OC([C@H]2Oc3ccccc3NC2=O)[C@@H]([C@H]([C@@H]1O)O)O	Mol_00015	311.29	-1.7715	7	5	4	0.436976	6	128.48	0.356213	0.674183	0.7452	0.004086	0.013145	0.150888	0.002407	0.02979	0.003784	0.225059	0.000123	0.051034	0.205695	0.7284	0.710913	0.014877	0.059881	0.019034	0.011682	0.006646	0.098016	0.001804	0.196562	0.002455	0.034535	0.002803	0.001219	0.009281	0.10188	0.220508	0.187389	-5.481396	36.668425	-6.56959	10.898875	-19.320011	2.266182	-1.387282	39.243027	-1.282864	-9.298354	44.048081	11.08957	77.355564	90.75223	63.8038	38.697169	87.126793	80.224893	72.314851	44.397053	42.148119	23.303606	19.620008	50.484684	15.316014	22.179139	14.850717	26.095386	9.61613	20.783249	67.196588	66.459868	21.132222	58.704924	77.665762	45.986817	39.782862	26.87088	54.439705	33.462582	19.658782	9.228383	23.885227	36.525785	12.175262	32.764637	75.649477	23.536254	40.907328	23.962776	50.523459	19.930206	55.564172	2.71423	33.811555	9.461031	13.842575	79.255525	1.667313
OC[C@H]1O[C@@H](O[C@@H](/C=C/[C@@]2(O)C(=CC(=O)CC2(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O	Mol_00017	386.441	-0.576	8	5	4	0.396138	7	136.68	0.321126	0.608608	0.547932	0.00021	0.018773	0.024817	0.003675	0.017013	0.003797	0.397067	0.002354	0.016369	0.077017	0.131844	0.821986	0.02734	0.080097	0.00289	0.050148	0.044841	0.185876	0.002156	0.425159	0.059351	0.054667	0.002674	0.004916	0.010853	0.011037	0.287293	0.083389	-5.81879	51.749302	5.898009	-1.395033	-14.98617	2.909288	-0.134553	47.620127	-1.360504	-2.158157	61.962001	18.107794	82.357503	90.75223	63.8038	33.307484	89.782862	81.930981	68.204731	38.580845	22.062815	4.303994	24.311749	9.228383	19.581233	11.67119	15.005816	41.566499	22.683211	6.979449	45.017449	24.854595	23.264831	74.602559	83.637069	18.611865	60.876309	74.214812	77.89841	36.331912	30.39938	45.366421	32.221791	36.215587	30.205506	34.276851	39.744087	34.005428	27.413726	15.238465	63.784413	35.556417	34.005428	9.499806	74.292361	24.040326	20.395502	78.208608	20.162854
OC[C@H]1[C@H](CO)Cc2c([C@@H]1c1cc(OC)c(c(c1)OC)O)c(OC)c(c(c2)OC)O[C@@H]1OC(CO)[C@H](C([C@@H]1O)O)O	Mol_00018	582.599	-0.4897	13	7	1	0.189684	8	196.99	0.285783	0.152349	0.479539	0.012712	0.061702	0.053505	0.048213	0.070411	0.018068	0.768536	0.0945	0.027374	0.114788	0.502262	0.63893	0.033126	0.037128	0.160114	0.075172	0.0485	0.091171	0.00783	0.263919	0.152672	0.095183	0.059176	0.018515	0.174549	0.178789	0.131135	0.733837	-6.795553	40.34345	50.576779	4.299415	-11.691303	2.178197	0.265882	69.576929	-2.693682	8.266513	88.057387	18.766964	93.544009	94.377666	2.908104	12.097712	91.973633	91.081815	64.676231	9.810004	18.379217	36.138038	41.566499	19.426134	53.354013	40.75223	33.191159	83.637069	54.749903	11.826289	54.362156	54.207057	19.891431	78.092284	65.141528	78.441256	68.010857	76.037224	51.337728	57.076386	24.15665	57.27026	42.80729	82.00853	56.145793	71.07406	83.753393	10.120202	74.059713	3.916247	54.051958	77.820861	45.056223	29.895308	28.770841	30.942226	43.078713	56.998837	87.863513
OCC1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2OC)O)c2ccc(cc2)OC)[C@H](C([C@@H]1O)O)O	Mol_00019	476.434	0.3615	11	5	3	0.333055	5	168.28	0.41819	0.082617	0.461333	0.0321	0.106836	0.104715	0.068442	0.032458	0.023434	0.439283	0.039523	0.062998	0.236761	0.837168	0.599202	0.040485	0.041781	0.253049	0.130543	0.074229	0.102117	0.016715	0.208956	0.320991	0.16987	0.058679	0.023144	0.131662	0.196488	0.165177	0.682415	-6.286527	26.960952	22.978985	35.886776	-14.629383	2.653631	0.771661	81.216959	-3.980545	10.341727	79.410624	26.832105	90.732842	90.75223	20.918961	25.513765	83.966654	87.514541	77.394339	5.118263	17.293525	46.83986	50.872431	37.107406	58.898798	23.885227	38.193098	45.792943	44.397053	25.009694	70.259791	75.029081	19.232261	81.465684	68.670027	85.032959	78.169833	84.567662	56.649864	68.786351	20.62815	67.468011	56.688639	81.969756	59.98449	67.235363	85.188057	15.548662	71.267933	7.716169	40.403257	55.951919	79.95347	11.08957	58.511051	38.348197	58.084529	32.338116	91.77976
OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O	Mol_00020	488.442	-2.6941	13	8	2	0.116367	10	215.83	0.271327	0.201464	0.119535	0.005588	0.078105	0.029178	0.016334	0.021876	0.056654	0.306198	0.005166	0.011828	0.090181	0.309969	0.074606	0.092526	0.101393	0.010121	0.019743	0.167529	0.30115	0.002786	0.088209	0.0674	0.102245	0.023416	0.006695	0.031233	0.065282	0.260358	0.376422	-6.923179	49.626289	38.843061	2.791254	-16.610405	1.729112	0.120792	67.78638	-2.172551	-3.383075	80.496316	9.422257	93.544009	95.288872	9.848779	6.591702	95.52152	93.0981	63.086468	12.640558	1.744862	26.987204	45.017449	10.856921	37.495153	15.548662	52.578519	32.531989	27.491276	4.885615	48.701047	40.829779	6.24273	90.151221	86.428848	35.440093	46.91741	92.516479	88.522683	40.364482	12.795657	46.723536	44.435828	70.453664	36.293137	48.080651	69.174098	30.205506	56.688639	3.257076	62.000775	69.872043	42.225669	5.661109	11.167119	28.654517	40.558356	66.537418	14.850717
OC[C@H]1OC([C@@H]([C@H]([C@@H]1O)O)O)[C@H]1Oc2ccccc2N(C1=O)O	Mol_00021	327.289	-1.9878	8	5	4	0.393458	6	139.92	0.812862	0.679487	0.795235	0.004419	0.026159	0.155748	0.004394	0.020465	0.002777	0.304432	0.000202	0.085373	0.412021	0.777066	0.796651	0.011209	0.036728	0.03438	0.030998	0.01058	0.089725	0.002162	0.29582	0.00552	0.064422	0.004897	0.000955	0.013709	0.206558	0.31803	0.272325	-5.614969	40.965784	-0.40476	6.834275	-18.878036	2.33435	-1.682048	42.59074	-1.283138	-6.298295	48.545948	10.663048	82.357503	90.75223	63.8038	33.11361	87.126793	82.667701	94.998061	44.901124	50.174486	24.195425	28.460644	51.880574	21.326095	14.46297	12.795657	32.415665	10.856921	32.958511	83.869717	69.67817	22.605661	50.872431	64.676231	55.176425	53.431563	37.262505	50.717332	36.409461	25.513765	16.091508	34.974796	45.250097	9.732454	37.184955	85.692129	37.30128	49.011245	20.395502	54.672354	28.26677	49.321442	3.024428	37.766576	7.250872	16.091508	79.255525	5.428461
OCC1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2OC)O)c2ccc(c(c2)O)O)[C@H](C([C@@H]1O)O)O	Mol_00022	478.406	-0.2359	12	7	2	0.2379	5	199.51	0.632149	0.071581	0.304502	0.033532	0.05361	0.060426	0.042243	0.026858	0.023304	0.370518	0.02688	0.049306	0.271885	0.834419	0.425037	0.068303	0.049737	0.245857	0.160116	0.136718	0.143855	0.015392	0.12299	0.206856	0.19545	0.082212	0.026575	0.133333	0.271106	0.247618	0.63255	-6.490285	22.227076	13.86165	43.768317	-15.338964	2.702773	0.442743	77.791675	-3.61582	11.034822	79.604498	20.589376	92.322606	94.377666	9.848779	15.12214	83.966654	91.314463	89.336952	4.459093	9.034509	47.266382	39.27879	21.830167	51.609151	19.813881	38.115549	38.929818	40.558356	20.279178	74.059713	74.951532	15.277239	87.785964	73.05157	84.567662	81.233036	90.887941	69.251648	67.468011	15.432338	61.884451	60.604886	86.079876	63.125242	67.429236	89.143079	28.305545	69.561846	5.738658	35.013571	44.86235	84.451338	8.569213	61.768127	33.695231	53.392788	39.046142	92.516479
OCC1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)OC)c2ccc(c(c2)O)OC)[C@H](C([C@@H]1O)O)O	Mol_00023	492.433	0.0671	12	6	2	0.272007	5	188.51	0.471104	0.079156	0.35593	0.034284	0.078094	0.078433	0.059812	0.033443	0.024573	0.413876	0.049362	0.054346	0.251253	0.849112	0.504925	0.054241	0.044796	0.22705	0.139048	0.099461	0.102761	0.016315	0.157136	0.308342	0.190683	0.063106	0.025094	0.12379	0.229952	0.193697	0.689662	-6.397013	23.306042	24.491189	47.728479	-14.773192	2.705473	0.697986	79.877152	-3.919421	14.006852	80.884064	24.117875	92.322606	93.059325	9.848779	18.185343	83.966654	90.073672	80.535091	4.924389	11.865064	47.537805	45.017449	28.305545	56.53354	24.583172	39.007367	43.078713	46.83986	21.791392	72.082202	76.075998	17.1772	85.304382	70.065917	83.559519	79.255525	88.018612	57.153936	68.437379	17.526173	66.731291	60.100814	82.784025	61.845677	66.343544	87.398216	19.542458	71.500582	6.475378	35.982939	56.998837	86.583947	10.314075	62.000775	37.146181	56.417216	33.462582	95.347034
CCCCCC(C=C)O	Mol_00024	128.215	2.1136	1	1	4	0.443876	1	20.23	0.017662	0.981809	0.682709	0.679632	0.284526	0.107432	0.099958	0.301573	0.045496	0.208854	0.009557	0.553358	0.003391	0.056809	0.999986	0.000326	0.011767	0.005397	0.004525	0.000912	0.027996	0.001881	0.944542	0.10114	0.007833	0.000203	0.033627	0.017289	0.000942	0.527132	0.178391	-4.344707	74.062965	24.662668	53.69679	-4.459079	1.984681	2.269675	66.421497	-1.526757	27.568302	6.010081	47.343932	6.649864	36.680884	63.8038	39.550213	54.808065	9.732454	6.9019	87.010469	33.889104	88.32881	71.461807	37.96045	65.335401	74.641334	48.662272	24.738271	32.066693	90.887941	6.475378	13.299729	95.967429	4.808065	28.887166	26.366809	30.050407	6.126406	10.934471	33.889104	77.937185	51.454052	7.367197	10.158976	67.584335	39.860411	12.252811	60.604886	40.209383	89.530826	79.526948	57.153936	88.096161	91.004265	19.30981	65.839473	39.201241	75.998449	98.875533
CCCCCC(O[C@H]1OC(CO)[C@H](C([C@@H]1O)O)O)C=C	Mol_00025	290.356	-0.0622	6	4	4	0.369045	6	99.38	0.35879	0.721262	0.693095	0.00288	0.07155	0.043404	0.013237	0.067179	0.005956	0.243467	0.000885	0.06029	0.053496	0.143597	0.769692	0.008189	0.009346	0.002809	0.015955	0.01754	0.110595	0.007864	0.395787	0.087124	0.117756	0.002332	0.006739	0.013747	0.028731	0.435074	0.24357	-5.324175	68.914332	12.996037	26.139727	-14.094958	1.68761	0.694602	54.573597	-1.451985	1.029871	37.689027	22.217914	69.503684	86.021714	63.8038	30.011632	87.126793	66.88639	72.586274	48.196976	35.246219	20.007755	44.086855	15.936409	34.5095	39.782862	19.154711	27.801473	16.867003	23.846452	38.115549	26.444358	22.10159	42.768515	23.652579	18.224118	43.970531	49.282668	60.217138	57.115161	29.158589	49.747964	48.662272	34.276851	36.448236	37.184955	55.098876	51.260178	46.452113	30.515704	76.347421	43.737883	73.012796	13.571152	10.042652	37.107406	26.754556	77.045366	45.366421
CCCCCC(O[C@H]1OC(CO[C@H]2OC(CO)[C@H](C([C@@H]2O)O)O)[C@H](C([C@@H]1O)O)O)C=C	Mol_00026	452.497	-2.238	11	7	2	0.133129	11	178.53	0.209176	0.226006	0.278453	0.00054	0.063146	0.014175	0.013582	0.027395	0.011715	0.379054	0.003509	0.011939	0.025408	0.14469	0.04404	0.014234	0.01601	0.00362	0.01686	0.061443	0.193473	0.002544	0.200915	0.209966	0.179085	0.004321	0.005514	0.019352	0.035133	0.370684	0.48969	-6.34952	58.512251	34.815311	15.506416	-13.940053	1.301923	0.93462	69.411673	-2.144894	-4.715381	75.727026	10.042652	90.732842	94.377666	9.848779	7.405971	96.471501	88.794106	53.354013	14.152772	7.56107	8.026367	41.837922	4.808065	34.858472	20.317953	27.103528	39.821636	25.164793	4.924389	22.76076	26.754556	4.885615	57.541683	38.154323	21.093447	44.629701	80.651415	79.139201	38.813494	20.085304	62.155874	58.239628	43.46646	32.338116	41.295076	59.092672	44.048081	63.008918	6.9019	69.445522	65.994572	61.806902	14.424195	3.683598	40.946103	42.884839	66.770066	9.69368
CCCCCC(O[C@H]1OC(CO[C@@]2(O)OC[C@H](C([C@@H]2O)O)O)[C@H](C([C@@H]1O)O)O)C=C	Mol_00027	438.47	-2.2789	11	7	2	0.110984	10	178.53	0.240022	0.354826	0.359347	0.000663	0.073032	0.019566	0.014132	0.036135	0.011274	0.350732	0.004749	0.010496	0.062218	0.114973	0.122275	0.015359	0.018114	0.003149	0.013987	0.055393	0.176611	0.003426	0.234242	0.166879	0.127184	0.003863	0.004291	0.021676	0.04168	0.356427	0.456547	-6.133552	59.821859	33.677303	17.009989	-14.180716	1.493624	1.106738	72.721284	-2.202836	-1.912006	73.361768	10.042652	90.732842	94.377666	9.848779	6.203955	95.52152	88.794106	58.472276	21.519969	11.942613	8.879411	44.20318	6.785576	35.362544	26.366809	26.677007	36.874758	26.87088	4.071345	41.062427	22.721985	8.181466	59.674292	41.799147	19.542458	41.954246	78.867778	76.037224	43.776658	22.528112	58.743699	50.174486	41.4114	28.034122	42.80729	62.310973	42.419542	61.496704	10.158976	70.221016	64.870105	63.823187	13.105855	6.397829	44.086855	47.033734	66.110896	21.907716
CCCCCC(O[C@H]1OC(CO[C@H]2OC(CO[C@@]3(O)OC[C@H](C([C@@H]3O)O)O)[C@H](C([C@@H]2O)O)O)[C@H](C([C@@H]1O)O)O)C=C	Mol_00028	600.611	-4.4547	16	10	1	0.054303	15	257.68	0.194181	0.199427	0.183638	0.000366	0.0555	0.007926	0.009348	0.021849	0.013741	0.384127	0.006631	0.005417	0.030925	0.107308	0.024579	0.018149	0.023503	0.002518	0.016431	0.097162	0.239363	0.002217	0.154745	0.274932	0.158224	0.00605	0.00483	0.024398	0.034809	0.363318	0.512943	-6.660254	55.524535	50.367119	11.889621	-14.196342	1.479038	1.434447	83.613783	-2.640555	-3.926996	89.065529	5.971307	96.374564	96.54905	2.908104	3.373401	97.94494	94.687864	50.988755	12.601784	3.45095	6.475378	40.131834	2.597906	29.430012	15.548662	29.623885	40.442032	29.197363	1.899961	26.521908	21.752617	3.838697	64.482358	49.70919	17.022102	44.435828	87.785964	84.024816	36.680884	17.448623	65.063978	55.331524	48.429624	30.089182	44.280729	58.898798	43.272586	64.559907	4.76929	66.731291	77.743311	57.309035	13.028306	6.281504	49.437767	61.341605	57.890655	12.214036
C[C@@H](OC1OC(COS(=O)(=O)O)C(C(C1O)O)O)CC[C@H]1C(=CC(=O)CC1(C)C)C	Mol_00029	452.522	0.3602	9	4	4	0.378612	7	159.82	0.540661	0.661879	0.710079	0.001589	0.082191	0.058485	0.03188	0.041535	0.008207	0.561236	0.032755	0.173005	0.202899	0.400693	0.963021	0.009788	0.023828	0.013812	0.082003	0.051905	0.118198	0.013958	0.719972	0.216054	0.220031	0.004724	0.023228	0.185717	0.043949	0.346332	0.214525	-5.727816	33.770968	13.375977	52.623933	-11.6187	2.803119	0.586647	71.858361	-1.144928	-1.157237	75.765801	26.793331	86.254362	86.021714	63.8038	31.174874	89.782862	86.428848	85.226832	43.311361	38.037999	14.618069	46.335789	21.054672	47.731679	29.623885	22.489337	56.843738	42.264444	53.586661	67.002714	47.731679	32.183017	47.266382	49.980613	40.170609	69.755719	77.665762	62.69872	66.265995	47.731679	62.349748	63.590539	44.901124	60.06204	72.004653	63.047693	40.907328	43.970531	17.526173	47.615355	44.20318	87.902288	30.709577	68.204731	35.750291	45.909267	80.961613	26.987204
CC/C=C\CCOC1OC(CO)C(C(C1OC1OCC(C(C1O)O)O)O)O	Mol_00030	394.417	-2.3775	10	6	3	0.193936	9	158.3	0.280285	0.328482	0.439666	0.000115	0.022265	0.010629	0.002333	0.013764	0.000489	0.311734	0.000355	0.040681	0.016662	0.159975	0.317658	0.011	0.007837	0.000803	0.023411	0.01275	0.05541	0.007271	0.233779	0.037456	0.274065	0.000609	0.007824	0.003901	0.013523	0.49488	0.137856	-6.182904	53.265053	20.293319	7.519299	-14.847196	1.662513	0.207451	54.551332	-1.043719	-4.606604	64.249709	9.926328	88.91043	93.059325	20.918961	12.252811	93.951144	86.157425	64.055836	19.930206	15.897635	2.830554	26.366809	3.489725	15.005816	7.599845	4.342769	32.958511	13.338503	16.711904	16.711904	29.042264	13.183404	50.601008	20.317953	7.522295	49.088794	41.876696	30.127957	56.223342	22.528112	38.891043	69.096549	18.069019	39.588988	23.807677	43.001163	57.19271	35.16867	9.499806	65.141528	53.276464	50.717332	10.003877	9.344707	30.050407	26.677007	82.667701	9.965103
CC[C@@H](C(C)C)CC[C@H]([C@H]1CCC2[C@]1(C)CCC(C2C)[C@]1(C)CC[C@H](CC1)O[C@@H]1OC(CO)[C@@H](C([C@@H]1O)O)O)C	Mol_00031	566.864	5.9289	6	4	2	0.261662	12	99.38	0.347587	0.599624	0.5844	0.000756	0.010041	0.037282	0.010421	0.148533	0.064938	0.752281	0.027026	0.030618	0.098175	0.079312	0.793736	0.006982	0.008556	0.007908	0.078647	0.073575	0.17185	0.00967	0.696417	0.937658	0.229546	0.005825	0.080667	0.300753	0.044877	0.497408	0.848175	-5.867288	76.931943	60.557154	48.817765	-5.677537	3.078583	3.952577	109.303435	-6.057618	0.332041	86.971694	93.83482	69.503684	86.021714	9.848779	17.25475	96.859248	66.88639	71.345483	37.650252	24.389298	9.61613	16.362931	13.377278	30.283055	58.860023	54.866227	81.039162	40.558356	12.911981	50.833656	17.25475	22.566886	39.240016	21.946491	32.299341	69.135324	84.412563	75.10663	60.682435	46.18069	96.393951	64.559907	48.041877	81.969756	77.89841	63.319116	57.502908	81.620783	14.385421	81.116712	82.861574	86.85537	84.955409	82.241179	94.726638	98.991857	5.001939	39.433889
OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C=O)[C@@H]([C@H]([C@@H]1O)O)O.COc1cc(C=O)ccc1O	Mol_00032	466.439	-0.1003	11	5	3	0.344987	5	172.21	0.403101	0.094162	0.368719	0.007595	0.048705	0.090855	0.026413	0.039574	0.025196	0.431063	0.010222	0.042903	0.116429	0.513726	0.204273	0.029462	0.057066	0.02249	0.02543	0.056683	0.183684	0.008407	0.146053	0.131858	0.061698	0.017974	0.00893	0.043119	0.143767	0.17793	0.472143	-6.40625	29.51487	21.430194	15.545764	-14.428086	1.400847	0.731908	73.035006	-3.275522	5.651563	77.743311	21.868941	90.732842	90.75223	20.918961	26.715781	83.966654	87.941062	76.463746	5.816208	12.175262	30.632028	37.727801	33.11361	45.172547	28.111671	39.240016	44.823575	32.493214	17.720047	54.749903	54.749903	10.740597	76.192323	76.50252	49.166344	50.096937	79.255525	77.433114	58.278402	16.944552	54.788678	34.393176	66.22722	41.760372	52.190772	80.224893	17.603722	62.000775	6.320279	43.660333	54.439705	61.884451	11.74874	5.040713	37.572703	47.150058	45.172547	78.363707
OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1C[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O	Mol_00033	460.476	-2.0278	11	8	2	0.20953	10	189.53	0.268725	0.206187	0.224274	0.002409	0.032447	0.030663	0.007539	0.041486	0.023424	0.435535	0.005361	0.006997	0.068562	0.068143	0.178175	0.040205	0.067631	0.012544	0.023869	0.183487	0.347368	0.001922	0.082607	0.036138	0.043028	0.017015	0.006312	0.048193	0.031971	0.219189	0.357781	-6.827374	63.974254	13.634171	-8.347351	-14.861351	1.890568	0.127617	58.408253	-1.866911	-5.901688	77.084141	10.585498	90.732842	95.288872	9.848779	13.183404	95.52152	90.189996	62.815045	12.911981	5.195812	18.534316	31.329973	11.477317	26.87088	29.623885	38.193098	45.366421	27.840248	2.365258	42.884839	15.19969	10.081427	81.34936	80.535091	38.658395	49.243893	93.136875	90.810392	34.276851	12.524234	38.697169	27.879023	65.296627	35.16867	53.74176	57.309035	23.187282	55.719271	3.683598	73.012796	44.668476	21.713843	10.003877	15.664986	28.770841	30.283055	71.306708	6.010081
OC[C@H]1O[C@@H](OCCc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O	Mol_00038	476.475	-2.3884	12	7	2	0.21126	10	187.76	0.213482	0.191901	0.2115	0.000648	0.033893	0.030343	0.00689	0.029734	0.013534	0.433403	0.002498	0.007247	0.045811	0.087268	0.061964	0.014935	0.04549	0.008257	0.010151	0.117063	0.332304	0.000967	0.116513	0.071336	0.048202	0.004788	0.002595	0.011515	0.021316	0.238538	0.418411	-6.740541	39.857255	25.793296	-7.034066	-15.929071	1.556281	-0.09003	60.594723	-2.019134	-7.774715	79.449399	9.926328	92.322606	94.377666	9.848779	13.260954	95.52152	89.996123	54.207057	12.175262	4.342769	8.879411	31.834044	11.360993	25.746413	22.179139	29.507561	45.094998	23.070958	2.442807	34.121753	18.689415	5.854983	58.782474	70.492439	32.725863	38.115549	89.375727	90.112447	25.281117	14.967041	47.266382	29.66266	45.017449	20.085304	35.284994	50.019387	26.754556	59.596743	4.303994	53.547887	57.890655	23.807677	7.134548	7.522295	24.738271	32.144242	69.057774	3.063203
O=C(OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)/C=C/c1ccc(c(c1)O)O	Mol_00041	624.592	-1.0159	15	9	1	0.08727	10	245.29	0.5125	0.115779	0.165542	0.01207	0.112394	0.026871	0.039012	0.021019	0.073886	0.466507	0.037325	0.022264	0.139274	0.419509	0.147626	0.116337	0.084796	0.037965	0.083662	0.210849	0.291344	0.01661	0.125768	0.224966	0.188261	0.078954	0.036315	0.143995	0.162978	0.292739	0.669163	-6.821251	50.488102	57.383998	-1.839743	-14.133811	2.028143	1.082846	86.924747	-3.22607	-3.121066	90.461419	15.509888	95.637844	96.064366	2.908104	4.730516	95.52152	94.49399	83.559519	7.367197	2.830554	35.633967	51.803024	9.965103	50.601008	15.005816	56.882513	48.390849	43.505235	9.61613	58.472276	48.817371	9.073284	91.508337	84.528887	56.572315	70.143466	93.912369	88.057387	68.747577	15.703761	62.853819	59.751842	85.692129	68.825126	68.553703	82.08608	34.548275	70.686313	3.722373	62.504847	81.698333	32.997286	13.454827	21.170997	43.660333	67.506786	46.103141	15.975184
OCC1OC(O[C@@H](CC[C@H]2C(=CC(=O)CC2(C)C)C)C)C(C(C1O)O)O	Mol_00042	372.458	0.5331	7	4	4	0.537391	7	116.45	0.461943	0.760468	0.783361	0.000566	0.066985	0.057121	0.017026	0.050994	0.00329	0.648538	0.009605	0.070172	0.093531	0.174637	0.990923	0.005761	0.017538	0.010757	0.070352	0.025538	0.089061	0.016592	0.777477	0.218391	0.163926	0.002071	0.028545	0.045705	0.012486	0.292532	0.149503	-5.505994	58.104389	8.711884	3.503409	-11.565196	2.904483	1.034413	61.013506	-2.063285	-3.7168	58.937573	28.26677	77.355564	86.021714	63.8038	52.035673	89.782862	76.269872	80.379992	52.074447	48.003102	8.259015	42.962389	20.666925	38.464521	33.927879	13.958899	66.96394	32.066693	28.034122	49.747964	30.748352	42.380768	34.936022	40.791004	36.56456	66.770066	60.333463	50.096937	68.747577	51.996898	62.582396	55.951919	32.803412	64.366033	53.16014	41.721598	34.470725	36.719659	23.226057	69.212873	38.929818	43.38891	31.252423	73.904614	42.768515	32.37689	68.243505	13.028306
COc1cc(NC(=O)[C@H](CC(=O)O)O)c(cc1OC)O	Mol_00043	285.252	0.1835	6	4	4	0.549328	1	125.32	0.30264	0.579124	0.753099	0.007969	0.002717	0.244561	0.004823	0.028084	0.002035	0.122315	0.001041	0.108094	0.100907	0.418194	0.939403	0.013775	0.05815	0.027109	0.001465	0.003117	0.029884	0.002068	0.024428	0.007188	0.033483	0.002499	0.004891	0.002192	0.012836	0.305747	0.033457	-6.094108	18.479651	-26.047323	-15.460492	-16.52762	1.830947	-2.413339	47.336762	-1.038611	-0.700369	36.138038	25.397441	69.503684	86.021714	63.8038	54.207057	54.808065	79.643273	66.614967	36.060489	43.350136	31.05855	5.932532	70.298565	22.334238	20.977123	10.546724	13.532377	18.069019	40.248158	51.260178	48.662272	29.197363	57.076386	76.967817	51.803024	18.224118	14.811943	12.40791	35.595192	4.808065	19.426134	23.41993	35.013571	30.089182	19.038387	42.031795	35.750291	17.564948	10.546724	31.368748	5.50601	12.020163	5.777433	13.648701	2.597906	20.201629	82.784025	30.554478
OCC1O[C@H](O[C@@H]2OC=CC3C2[C@@H](O)[C@@H]2[C@H]3O2)[C@H](C([C@@H]1O)O)O	Mol_00044	332.305	-2.9528	9	5	4	0.342853	11	141.37	0.18945	0.571644	0.478421	0.000325	0.061536	0.018192	0.001686	0.019173	0.002684	0.170696	0.000194	0.001697	0.033947	0.140781	0.372243	0.037726	0.051785	0.006628	0.039415	0.054661	0.248642	0.000881	0.065909	0.001944	0.086499	0.009965	0.000675	0.013761	0.039862	0.252846	0.079181	-6.352609	76.738817	-6.376128	5.049905	-19.790553	2.569565	-0.966737	30.182631	0.054764	-6.001317	49.592865	8.840636	86.254362	90.75223	63.8038	26.405584	96.471501	83.210547	50.36836	35.323769	18.340442	5.893757	41.527724	6.320279	12.40791	13.571152	12.524234	20.124079	10.701822	0.387747	28.615743	26.095386	14.269097	80.379992	74.214812	29.313687	56.843738	78.751454	84.490112	24.117875	10.663048	7.677394	40.635905	55.525397	7.367197	37.184955	61.574254	29.352462	26.754556	6.863125	81.000388	20.162854	46.529663	2.248934	53.16014	12.873207	9.499806	92.787902	5.854983
C=C1[C@@H]2CC[C@@H]3[C@]([C@H]1O)(C2)CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)O	Mol_00045	318.457	4.0109	2	2	4	0.718203	7	57.53	0.013807	0.285363	0.725663	0.011799	0.014943	0.232614	0.017263	0.154279	0.006929	0.689943	0.00438	0.016272	0.069637	0.108208	0.994056	0.19345	0.447665	0.011932	0.040536	0.111868	0.402219	0.112483	0.7644	0.157834	0.282492	0.002959	0.025406	0.043016	0.040842	0.304529	0.16708	-4.883107	24.721007	-17.662546	17.036122	-7.410896	2.231393	1.653042	84.241156	-3.875079	-8.541639	46.529663	77.588212	16.382319	60.856921	63.8038	77.394339	89.782862	35.808453	4.924389	17.642497	39.821636	35.362544	21.093447	68.437379	38.542071	59.596743	20.589376	71.65568	26.444358	6.9019	43.272586	21.791392	46.878635	93.020551	94.610314	37.921675	57.464133	89.065529	92.981776	92.051183	50.833656	57.813106	69.910818	37.262505	62.1171	52.113222	62.03955	35.750291	38.891043	56.223342	37.96045	10.430399	63.900737	71.888329	31.562621	53.470337	62.69872	34.121753	2.13261
OCC1O[C@H](O[C@@H]2OC=CC3C2[C@@H](CO)[C@H](C3)O)[C@H](C([C@@H]1O)O)O	Mol_00046	348.348	-2.7216	9	6	3	0.31847	10	149.07	0.222348	0.479262	0.415571	0.000597	0.037372	0.016355	0.002393	0.023009	0.00389	0.194337	0.0005	0.004106	0.038866	0.123554	0.382823	0.048196	0.055089	0.007695	0.045041	0.078778	0.24102	0.001526	0.071994	0.003879	0.070398	0.010477	0.001757	0.017172	0.043061	0.246146	0.08656	-6.458162	71.698696	-4.271385	7.616813	-17.697968	2.422754	-0.915055	32.095451	-0.089779	-4.275162	53.005041	9.344707	86.254362	93.059325	20.918961	23.730128	95.52152	84.683986	55.79682	29.274913	14.734393	8.452889	33.307484	5.699884	15.238465	16.867003	15.19969	22.915859	14.695618	1.512214	31.446297	23.768903	14.46297	84.218689	75.727026	31.795269	58.976347	85.188057	84.063591	31.05855	11.477317	13.260954	36.525785	56.417216	15.393563	39.782862	62.77627	28.150446	28.072896	6.010081	78.247383	22.993408	50.872431	4.071345	43.156262	13.687476	10.507949	91.896084	10.973245
OCC1O[C@H](O[C@@H]2OC=CC3C2[C@@H](O)C[C@H]3O)[C@H](C([C@@H]1O)O)O	Mol_00047	334.321	-2.9692	9	6	3	0.317986	10	149.07	0.23585	0.517815	0.534028	0.00072	0.068001	0.021194	0.002841	0.025419	0.004636	0.172677	0.000595	0.003091	0.039977	0.132913	0.485638	0.03307	0.047285	0.01161	0.046237	0.074756	0.246727	0.001119	0.076986	0.002971	0.076984	0.013113	0.001039	0.022347	0.04427	0.22094	0.084807	-6.416906	66.738276	-3.550049	4.252291	-18.683593	2.316421	-1.043103	26.78422	0.172232	-2.426757	50.135712	8.763086	86.254362	93.059325	20.918961	23.652579	95.52152	84.683986	58.006979	31.989143	21.326095	9.461031	43.272586	7.483521	16.634354	18.495541	17.215975	20.356727	15.316014	1.046917	31.756495	25.087243	16.711904	78.092284	71.267933	37.533928	59.480419	84.683986	84.451338	27.025979	12.020163	10.701822	38.309422	60.876309	10.546724	43.117487	63.125242	23.575029	27.685149	6.24273	75.10663	23.924002	44.939899	3.140752	36.797208	12.291586	8.22024	93.912369	19.077162
COc1cc(NC(=O)[C@H](C[C@@H](C(=O)O)N)O)c(cc1OC)O	Mol_00048	314.294	-0.4892	7	5	4	0.422817	2	151.34	0.532527	0.49375	0.860565	0.045263	0.00788	0.204272	0.009542	0.088184	0.005335	0.135481	0.015225	0.164108	0.190271	0.240001	0.984018	0.024383	0.094821	0.214857	0.006754	0.006324	0.026362	0.00349	0.056636	0.010073	0.034278	0.007782	0.005566	0.005671	0.012348	0.326468	0.109511	-6.528002	20.020526	-36.612095	-4.613859	-16.851223	1.837139	-2.221996	37.181614	-1.039449	2.348618	45.056223	18.766964	77.355564	90.75223	63.8038	36.603335	68.863901	85.032959	84.761535	30.283055	62.582396	51.143854	13.920124	63.241566	29.507561	45.637844	18.185343	15.509888	36.099263	52.151997	65.102753	35.90539	37.805351	71.306708	85.769678	82.861574	33.966654	25.940287	10.081427	44.009306	9.577356	22.993408	23.768903	52.190772	32.609539	27.801473	41.488949	38.503296	31.174874	5.50601	32.803412	1.977511	28.189221	5.157038	13.842575	3.683598	12.252811	82.74525	56.649864
CC(=O)O[C@H]1C[C@H]([C@@]2([C@]1(C)CC1=C(C)C(=O)C[C@H]1C(=CC2)C)O)C(C)C	Mol_00049	360.494	3.977	4	1	4	0.597572	5	63.6	0.247637	0.977984	0.852793	0.012556	0.303795	0.093177	0.119374	0.145217	0.043553	0.871108	0.252479	0.051968	0.11273	0.153379	0.999939	0.207046	0.501566	0.02443	0.070223	0.067852	0.247161	0.011739	0.987325	0.698276	0.340375	0.010836	0.041445	0.195102	0.040242	0.323602	0.2064	-4.394668	106.359947	59.194449	-24.558833	-5.288847	3.129021	3.239471	93.348085	-4.690208	-1.245915	56.068244	77.23924	46.471501	36.680884	63.8038	60.139589	83.966654	41.740985	59.751842	84.916634	61.186506	36.060489	72.818922	33.656456	68.359829	58.123304	48.274525	96.704149	69.484296	21.015898	53.935634	27.995347	87.979837	93.175649	94.726638	50.174486	66.770066	82.861574	84.451338	63.241566	95.81233	83.714618	73.982164	56.882513	71.849554	72.586274	61.729352	37.999225	43.156262	87.204343	92.012408	82.202404	5.699884	87.243117	83.986041	85.53703	79.720822	18.689415	26.599457
CC(=O)O[C@H]1C[C@@]([C@@H]2[C@]1(C)CC1=C(C)C(=O)C[C@H]1C(=CC2)C)(O)C(C)C	Mol_00050	360.494	3.977	4	1	4	0.597572	5	63.6	0.203638	0.974324	0.817897	0.00874	0.186146	0.076045	0.075975	0.152812	0.055062	0.864265	0.262486	0.040278	0.146309	0.129731	0.999906	0.242885	0.490551	0.019653	0.083462	0.063158	0.211494	0.006663	0.984887	0.670364	0.281879	0.006562	0.032077	0.156446	0.030445	0.335483	0.216371	-4.396508	105.026189	52.690536	-20.007679	-5.713886	3.260135	2.828303	87.724413	-4.083321	-1.541947	56.068244	77.23924	46.471501	36.680884	63.8038	60.139589	83.966654	41.740985	52.578519	83.443195	53.81931	32.183017	61.457929	27.374952	60.604886	59.441644	52.035673	96.238852	70.143466	16.556805	59.286545	24.544397	85.730903	93.485847	94.649089	46.723536	70.027142	81.194261	81.233036	55.060101	94.41644	82.74525	69.872043	49.282668	67.080264	69.60062	56.107018	39.511439	44.164405	87.049244	91.624661	78.829003	8.259015	84.722761	88.173711	76.890268	69.251648	30.011632	24.621946
O=C1C[C@H]2O[C@@]2(C)[C@@]23CC(=O)C(=C3C[C@](C(=O)C[C@H]1C(C)(C)C)(O2)C)C	Mol_00051	360.45	2.9453	5	0	4	0.621132	5	72.97	0.761201	0.9843	0.95064	0.001398	0.133886	0.048717	0.052088	0.03548	0.000607	0.861911	0.087955	0.092449	0.075416	0.560623	0.9999	0.013397	0.078497	0.021445	0.415109	0.032768	0.088864	0.03939	0.989852	0.283153	0.544495	0.017592	0.050595	0.154952	0.045013	0.556547	0.160177	-4.559883	69.466993	27.848125	26.268471	-5.950238	3.899501	2.34809	79.039861	-3.968349	-0.351483	55.951919	60.915083	59.112059	11.768127	63.8038	63.241566	83.966654	48.429624	93.912369	88.290035	89.724699	13.648701	54.47848	17.564948	54.400931	25.940287	4.76929	96.122528	53.625436	35.246219	44.746026	57.153936	85.226832	56.417216	83.443195	48.274525	95.191935	67.119038	50.096937	80.651415	97.324544	65.800698	86.079876	65.878247	75.029081	69.445522	63.319116	62.892594	38.309422	76.424971	76.618845	60.023265	73.12912	83.210547	96.975572	67.274137	55.486623	32.609539	33.695231
CC([C@@H]1CC(=O)[C@@]2([C@@H]1CC=C(C)[C@H]1C(=C(C)C(=O)C1)C2)C)C	Mol_00052	300.442	4.4995	2	0	4	0.668155	4	34.14	0.107003	0.990157	0.933901	0.026408	0.495835	0.293086	0.141591	0.204165	0.009317	0.882752	0.431257	0.069445	0.039679	0.280928	0.99999	0.032818	0.215239	0.026351	0.083497	0.032773	0.13721	0.004858	0.996332	0.50877	0.476879	0.00361	0.036297	0.128891	0.006975	0.412533	0.229717	-4.421473	91.382235	41.755466	-0.933914	-3.701467	2.625113	3.920356	90.040696	-4.83191	0.671155	40.597131	84.179915	16.382319	11.768127	63.8038	69.755719	80.108569	17.661884	35.091121	91.585886	84.257464	44.513377	83.792168	77.23924	70.841411	66.382319	24.234199	97.751066	77.510663	27.685149	31.562621	38.852268	96.704149	77.89841	92.555254	51.376503	70.065917	67.157813	67.584335	50.058162	99.844901	76.037224	82.473827	40.286933	68.825126	66.847615	32.531989	48.97247	45.52152	85.188057	87.514541	72.276076	35.246219	93.679721	56.339667	94.571539	73.400543	16.556805	42.458317
O=C(OCC1O[C@@H](Oc2cc(ccc2O)c2oc3cc(O)cc(c3c(=O)c2O[C@@H]2OC(C)[C@H]([C@@H](C2O)O)O)O)C([C@H]([C@@H]1O)O)O)/C=C/Cc1ccc(c(c1)O)O	Mol_00053	786.692	-0.2772	19	11	1	0.055946	10	315.96	0.530682	0.07286	0.247316	0.038626	0.214625	0.044537	0.151206	0.016496	0.068545	0.497878	0.100364	0.063251	0.1892	0.892198	0.48461	0.136752	0.072313	0.095186	0.252296	0.151424	0.171463	0.046192	0.129619	0.547453	0.432423	0.119733	0.115878	0.382365	0.350315	0.262581	0.734132	-6.505276	39.147273	74.738864	39.651693	-14.043359	3.019846	1.624633	95.860106	-3.892325	3.641487	94.028693	20.162854	97.925553	96.898022	2.908104	3.489725	95.52152	95.773556	84.683986	4.575417	5.816208	49.127569	65.296627	16.51803	71.810779	10.973245	55.680496	50.911206	55.447848	25.126018	64.986429	80.186119	16.711904	92.206282	81.892206	71.112834	88.755332	91.818534	74.990306	82.512602	16.091508	77.510663	79.95347	90.189996	86.390074	81.116712	92.206282	30.476929	74.059713	5.622334	53.005041	88.98798	82.396278	13.920124	79.720822	52.733618	84.102365	33.85033	65.800698
OCC1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O[C@@H]2OC(COC(=O)/C=C/Cc3ccc(c(c3)O)O)[C@H]([C@@H](C2O)O)O)O)C([C@H]([C@@H]1O)O)O	Mol_00054	802.691	-1.3048	20	12	1	0.047593	10	336.19	0.486283	0.077114	0.222557	0.038194	0.21317	0.045601	0.134072	0.017376	0.070656	0.471489	0.095875	0.063757	0.185415	0.8829	0.389528	0.130035	0.070556	0.094454	0.205718	0.141631	0.15348	0.039539	0.11481	0.498278	0.426936	0.109207	0.097673	0.306487	0.296927	0.258266	0.738255	-6.610543	41.757992	74.778521	43.277409	-14.27745	2.887054	1.57228	95.031574	-3.794752	3.307124	94.183792	13.609926	98.196976	97.111283	2.908104	3.024428	95.52152	96.200078	81.659558	4.76929	5.040713	49.050019	65.063978	16.711904	70.182241	12.291586	56.417216	48.778596	54.866227	25.513765	64.559907	79.488174	14.618069	92.128732	81.388135	70.957736	85.924777	91.159364	71.461807	80.69019	14.967041	75.533152	79.526948	89.220628	84.683986	78.363707	90.30632	30.050407	74.214812	5.001939	55.2152	88.98798	84.14114	12.524234	73.012796	51.996898	82.8228	35.82784	63.202792
OC1[C@@H](OC([C@H]([C@@H]1O)O)CO[C@@H]1OC(C)[C@@H]([C@@H](C1O)O)O)Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O	Mol_00055	610.521	-1.6871	16	10	1	0.139518	10	269.43	0.664252	0.055795	0.21446	0.013084	0.03614	0.026668	0.021529	0.019156	0.028547	0.442078	0.012546	0.030116	0.192125	0.791982	0.121786	0.094352	0.063301	0.133551	0.189316	0.187683	0.250701	0.013375	0.088535	0.159874	0.230301	0.093701	0.026698	0.153231	0.25608	0.23041	0.651597	-6.833014	23.328973	38.396572	43.080384	-15.405441	2.953386	0.772678	85.382202	-3.625596	6.936034	89.608375	11.554866	96.374564	96.54905	2.908104	8.103916	95.52152	95.036836	90.926716	2.908104	4.575417	36.370686	32.725863	9.887553	42.148119	13.571152	41.33385	46.18069	34.393176	12.679333	65.335401	70.841411	8.181466	90.38387	79.061652	75.688251	84.335014	93.253199	84.722761	65.451725	12.795657	58.084529	64.637456	87.398216	63.164017	69.329197	88.716557	25.242342	70.182241	3.644824	36.021714	69.367972	84.063591	8.29779	76.618845	38.386972	64.521132	38.891043	83.675843
CCCCCCCCCCCCC/C=C/CC/C=C/CC(C(NC(=O)CCCCCCCCCCC)CO)O	Mol_00056	549.925	9.7291	3	3	2	0.061663	2	69.56	0.064051	0.722426	0.307731	0.08021	0.172293	0.054852	0.071381	0.1225	0.234637	0.709206	0.497794	0.402531	0.013809	0.160004	0.995074	0.007894	0.016173	0.015178	0.023745	0.005066	0.033637	0.022121	0.732288	0.987101	0.380481	0.000356	0.305818	0.101068	0.050198	0.847778	0.833513	-5.089474	68.397788	124.867596	65.716897	-4.709843	2.218667	4.321292	115.962786	-6.865863	12.220742	85.769678	99.379604	31.174874	77.258627	9.848779	3.761148	68.863901	46.025591	23.885227	48.3133	9.112059	57.464133	59.790617	20.007755	59.519193	54.090733	75.649477	74.680109	79.95347	82.590151	14.695618	29.042264	48.623497	41.644048	38.464521	42.264444	49.205118	22.411788	14.501745	72.896472	48.390849	99.534703	76.58007	13.920124	94.881737	63.43544	65.141528	88.98798	80.379992	43.195037	75.998449	98.68166	91.120589	90.228771	31.019775	97.402094	100	1.628538	94.183792
CCOC(=O)O[C@H]1CC2C([C@@]1(O)OC(=O)OCC)[C@@](C)(OC=C2COC1OC(CO)C(C(C1O)O)O)OC(=O)CC(C)C	Mol_00057	622.617	0.062	16	5	2	0.1166	10	226.2	0.271717	0.761259	0.429539	0.00224	0.052773	0.038347	0.068313	0.035639	0.077508	0.582731	0.193813	0.04099	0.09206	0.47669	0.938233	0.017918	0.038237	0.004708	0.042129	0.015152	0.055077	0.002719	0.55711	0.358376	0.042159	0.00712	0.006836	0.079304	0.02547	0.126494	0.52541	-5.684885	93.776776	81.571234	-1.39482	-10.841755	3.443143	1.799698	80.907526	-2.380765	4.734616	90.422644	24.040326	96.374564	90.75223	9.848779	6.591702	95.52152	93.951144	63.086468	52.268321	15.432338	17.952695	39.162466	13.958899	58.898798	25.979062	57.619232	58.704924	65.412951	16.789453	49.205118	52.617294	28.92594	64.17216	66.072121	24.350523	58.045754	46.141915	29.895308	39.860411	36.913532	68.980225	27.6076	50.562233	36.642109	60.604886	52.966266	9.422257	65.257852	18.611865	88.367584	91.159364	34.005428	38.154323	91.547111	56.184568	57.658007	62.504847	73.012796
CCOC(=O)O[C@H]1CC2C([C@@]1(O)OC(=O)OCC)[C@@](C)(OC=C2COC1OC(CO)C(C(C1OC(=O)/C=C/c1ccc(cc1)O)O)O)OC(=O)CC(C)C	Mol_00058	768.762	2.0319	18	5	2	0.078553	10	252.5	0.602417	0.573992	0.487516	0.025338	0.228543	0.109109	0.33241	0.045527	0.141218	0.690732	0.362689	0.092727	0.195834	0.726519	0.976766	0.039992	0.046123	0.031328	0.138731	0.076361	0.121798	0.020918	0.470205	0.581051	0.214333	0.08386	0.051122	0.607081	0.148404	0.202728	0.731237	-5.840064	83.527423	105.601783	-23.205185	-9.918257	3.30193	2.261824	98.376514	-4.138362	9.023636	93.447073	46.297014	97.460256	90.75223	9.848779	4.652966	95.52152	94.610314	87.979837	35.440093	18.883288	44.12563	66.731291	38.61962	83.986041	31.795269	68.204731	71.65568	74.718883	35.323769	65.994572	66.382319	35.129895	81.271811	70.763862	53.896859	79.177976	84.955409	63.900737	72.004653	32.687088	79.139201	63.164017	86.312524	75.18418	89.259403	80.69019	20.899573	74.059713	14.889492	84.296239	96.471501	6.475378	47.072509	89.065529	65.606824	88.367584	29.00349	89.530826
CCOC(=O)O[C@H]1CC2C([C@@]1(O)OC(=O)OCC)[C@@](C)(OC=C2COC1OC(CO)C(C(C1OC(=O)/C=C\c1ccc(cc1)O)O)O)OC(=O)CC(C)C	Mol_00059	768.762	2.0319	18	5	2	0.078553	10	252.5	0.583967	0.60246	0.484116	0.021024	0.220907	0.103508	0.313245	0.047959	0.15113	0.705136	0.398678	0.094546	0.201662	0.683302	0.974661	0.037846	0.046845	0.02471	0.127393	0.069229	0.115413	0.017299	0.483697	0.581854	0.199165	0.065588	0.045288	0.56278	0.127831	0.192774	0.730812	-5.828897	83.166562	106.151692	-22.72917	-9.862919	3.329518	2.284754	98.759525	-4.133026	9.243457	93.447073	46.297014	97.460256	90.75223	9.848779	4.652966	95.52152	94.610314	87.243117	38.076774	18.611865	41.799147	66.033346	36.642109	83.055448	32.609539	69.251648	73.78829	76.424971	35.711516	66.808841	63.861962	34.587049	80.418767	71.112834	50.523459	77.743311	83.171772	61.768127	69.329197	33.617681	79.139201	61.147732	83.132997	73.322993	87.747189	78.63513	19.387359	74.020938	15.160915	84.063591	96.587825	6.708026	47.848003	89.298178	66.033346	88.949205	29.042264	89.918573
OCC1OC(Oc2cc3oc(=O)ccc3cc2OC)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O	Mol_00060	516.452	-3.1955	14	7	1	0.18043	10	217.97	0.111704	0.14975	0.446378	0.001951	0.029023	0.066347	0.022488	0.020896	0.006733	0.339576	0.011219	0.031032	0.096325	0.831588	0.203003	0.011157	0.020448	0.027062	0.0423	0.029978	0.060746	0.01593	0.108911	0.094079	0.174208	0.01136	0.00986	0.015174	0.091304	0.094296	0.368437	-6.55268	15.62068	34.287518	23.872412	-16.092772	2.722581	0.109345	70.929465	-2.107327	1.156874	83.055448	8.103916	94.590927	94.377666	2.908104	11.01202	95.52152	93.214424	36.060489	9.654905	16.207832	16.51803	29.623885	24.040326	42.884839	14.889492	20.473052	35.750291	33.423808	13.183404	50.484684	74.641334	10.701822	50.756107	45.327646	51.803024	58.084529	64.753781	33.540132	67.894533	14.656844	50.562233	57.464133	57.658007	43.46646	38.464521	74.602559	4.76929	56.223342	5.312136	28.538193	65.606824	70.569988	6.630477	63.047693	28.538193	44.7848	67.312912	46.529663
CCOC(=O)c1cc(C(=O)OCC)c(nc1C)C	Mol_00061	251.282	2.05184	5	0	4	0.766116	0	65.49	0.02486	0.97729	0.930075	0.87527	0.287384	0.230942	0.047276	0.119421	0.00524	0.543198	0.008966	0.029236	0.002208	0.779469	0.99994	0.001247	0.00713	0.045085	0.00257	0.005036	0.015131	0.000587	0.996281	0.007069	0.002901	0.004993	0.003074	0.000854	0.001393	0.25354	0.032715	-3.705956	118.391186	114.153047	-6.411318	-7.018077	2.156521	2.177629	71.090835	-2.445044	6.793791	27.413726	46.374564	59.112059	11.768127	63.8038	84.024816	22.489337	43.233812	9.848779	84.451338	83.288096	94.222567	71.694455	67.894533	53.121365	53.470337	17.99147	55.370299	31.756495	12.40791	5.118263	69.794494	88.096161	12.485459	18.689415	59.32532	24.272974	22.295463	4.459093	20.317953	99.806126	19.30981	2.559131	45.482745	22.295463	12.175262	15.12214	29.430012	17.409849	99.767352	94.998061	97.440869	25.203567	74.796433	27.917798	63.900737	44.939899	61.923226	83.016673
COc1cc(ccc1OC)c1cc(=O)c2c(o1)c(OC)c(c(c2OC)OC)OC	Mol_00062	402.399	3.5116	8	0	4	0.59353	0	85.59	0.150197	0.687596	0.878308	0.517957	0.417956	0.181046	0.24087	0.207502	0.012949	0.785908	0.719905	0.085093	0.033367	0.963659	0.994392	0.021835	0.030743	0.648824	0.126845	0.011513	0.019321	0.014849	0.943185	0.930731	0.47347	0.112609	0.043353	0.143683	0.105643	0.22333	0.777535	-4.331977	47.251758	29.579626	51.041258	-6.786271	3.043694	2.418433	77.593977	-4.74687	9.475789	65.645599	69.639395	82.357503	11.768127	63.8038	59.674292	22.489337	57.851881	44.048081	45.637844	67.274137	83.40442	79.759597	58.200853	79.100427	66.770066	28.770841	86.041101	88.096161	32.958511	28.460644	92.787902	47.382706	68.825126	59.713067	95.696006	77.588212	39.240016	6.475378	67.196588	77.510663	95.967429	82.435052	89.530826	72.625048	68.553703	76.153548	24.0791	76.890268	90.034897	60.023265	61.613028	87.514541	77.316789	80.767739	68.204731	53.16014	17.91392	90.345095
CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O	Mol_00063	432.381	0.7831	10	6	3	0.347581	5	170.05	0.53911	0.055038	0.43326	0.094595	0.154764	0.111099	0.146023	0.03163	0.02515	0.383082	0.040392	0.093079	0.245228	0.900208	0.832347	0.061312	0.054817	0.278014	0.236879	0.168741	0.20993	0.029499	0.19556	0.296812	0.302756	0.088125	0.053014	0.347372	0.236333	0.289394	0.542955	-6.153841	26.431134	10.423474	39.160943	-14.132631	2.993593	0.975418	81.758289	-3.589036	8.221255	72.314851	30.670803	88.91043	93.059325	20.918961	27.374952	83.966654	87.59209	85.188057	2.869329	15.626212	59.364095	57.464133	39.201241	71.267933	23.41993	39.240016	40.364482	44.590927	35.323769	71.384257	81.233036	23.613804	86.622722	75.533152	86.118651	87.824738	92.555254	81.116712	77.122916	19.620008	66.421093	71.772005	86.739046	75.455603	79.95347	87.747189	34.121753	66.14967	9.887553	39.860411	40.946103	81.853432	13.454827	78.363707	41.760372	58.860023	39.317565	87.630865
Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O	Mol_00064	448.38	0.4887	11	7	2	0.275988	5	190.28	0.668466	0.055317	0.291774	0.058193	0.068766	0.066881	0.048741	0.030625	0.037821	0.349986	0.023959	0.05964	0.326296	0.851076	0.448704	0.109817	0.077547	0.271268	0.198313	0.206673	0.248387	0.015057	0.126358	0.189189	0.238914	0.087076	0.036391	0.229165	0.288984	0.315976	0.576467	-6.271143	28.279666	10.854609	40.528765	-14.803208	2.992189	0.880264	80.829757	-3.790292	7.249139	74.951532	27.879023	90.732842	94.377666	9.848779	18.57309	83.966654	90.38387	91.198139	2.869329	8.414114	53.896859	43.505235	24.350523	53.509112	22.954634	46.219465	36.758434	39.860411	23.458705	78.053509	76.308647	15.85886	91.159364	83.210547	85.963552	85.304382	93.75727	84.490112	67.312912	15.781311	60.682435	65.606824	86.661497	68.863901	74.44746	89.918573	37.22373	67.506786	7.871268	42.109345	41.721598	82.667701	10.197751	78.324932	40.403257	57.580458	36.021714	84.528887
OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O	Mol_00065	464.379	-0.5389	12	8	2	0.228875	5	210.51	0.642309	0.061734	0.245189	0.049311	0.055834	0.058981	0.037005	0.031558	0.040328	0.315722	0.01962	0.053743	0.30438	0.824342	0.292987	0.117729	0.079014	0.219734	0.158169	0.191539	0.230639	0.012482	0.100267	0.131042	0.215108	0.072614	0.024784	0.169532	0.258439	0.313122	0.598883	-6.489652	30.542171	13.14558	46.925138	-15.582956	2.803999	0.666044	78.366211	-3.475085	6.670962	77.510663	18.379217	92.322606	95.288872	9.848779	14.54052	83.966654	92.749128	89.763474	3.218302	5.777433	51.880574	40.286933	21.326095	49.786739	23.342381	47.305157	33.346258	38.309422	21.44242	76.657619	73.904614	12.756883	91.508337	83.520744	83.094223	81.039162	93.330748	83.48197	64.210934	13.842575	54.672354	63.241566	84.80031	61.651803	70.531214	88.755332	36.991082	68.204731	5.738658	44.746026	43.970531	86.1962	8.026367	68.204731	36.758434	54.323381	41.682823	82.667701
OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O	Mol_00066	464.379	-0.5389	12	8	2	0.228875	5	210.51	0.633414	0.067654	0.255537	0.054631	0.062756	0.063508	0.042664	0.034087	0.04074	0.312771	0.019389	0.060824	0.309025	0.836122	0.31662	0.097342	0.073571	0.229867	0.148053	0.165271	0.209646	0.012017	0.099251	0.143503	0.21823	0.065866	0.025071	0.167778	0.231813	0.313708	0.602886	-6.48397	30.112468	12.573984	46.996856	-15.475824	2.812129	0.67161	78.42576	-3.476759	6.861821	77.510663	18.379217	92.322606	95.288872	9.848779	14.54052	83.966654	92.749128	89.414502	3.993796	6.281504	53.315238	41.799147	22.838309	51.647926	25.242342	47.499031	33.11361	38.154323	23.962776	77.045366	74.990306	13.183404	90.577743	82.124855	83.792168	80.186119	92.36138	81.039162	63.629314	13.765025	56.378441	63.43544	83.171772	61.845677	70.376115	87.436991	37.029857	68.398604	5.816208	44.280729	43.233812	86.1962	8.181466	68.708802	36.874758	54.47848	41.644048	83.365646
Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O	Mol_00067	610.521	-1.6871	16	10	1	0.139518	10	269.43	0.565827	0.054446	0.175353	0.010873	0.034041	0.026888	0.016455	0.01983	0.033761	0.408168	0.010772	0.024908	0.205065	0.743699	0.080063	0.108205	0.081426	0.114171	0.132959	0.196419	0.276061	0.00764	0.0821	0.1413	0.17257	0.071963	0.018303	0.100131	0.200062	0.203081	0.640612	-6.827267	25.270307	38.33743	49.306893	-15.689856	2.872453	0.732002	84.567547	-3.838701	6.117056	89.608375	11.516092	96.374564	96.54905	2.908104	8.103916	95.52152	95.036836	86.351299	2.830554	3.101978	34.664599	31.950368	10.003877	37.689027	13.881349	44.086855	42.72974	32.997286	10.740597	67.157813	67.429236	6.514153	91.04304	83.830942	73.633191	78.518806	93.447073	87.126793	56.882513	12.485459	55.990694	57.231485	84.722761	55.79682	63.357891	85.226832	20.977123	69.755719	3.683598	38.386972	69.367972	86.93292	7.63862	72.276076	37.572703	63.164017	34.897247	80.379992
O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C	Mol_00068	456.711	7.2336	2	2	3	0.409055	8	57.53	0.032862	0.484333	0.650371	0.002137	0.009481	0.168477	0.018732	0.068693	0.006342	0.813479	0.011001	0.089463	0.030661	0.179589	0.972288	0.008962	0.022796	0.008576	0.095169	0.053599	0.111909	0.232144	0.810299	0.602916	0.374271	0.002659	0.206778	0.23751	0.051844	0.556524	0.408438	-5.34018	23.496222	20.297664	9.280921	-4.045738	2.8457	3.318654	104.456275	-6.813274	-7.259399	76.618845	97.402094	16.382319	60.856921	20.918961	34.936022	91.973633	35.808453	13.260954	29.701435	30.127957	17.448623	15.781311	54.788678	39.627763	40.364482	19.891431	89.64715	33.229934	34.315626	26.405584	31.05855	34.005428	44.978674	48.97247	33.346258	72.431175	78.518806	60.837534	96.200078	55.719271	79.95347	76.347421	36.138038	92.36138	75.10663	65.451725	62.892594	58.860023	29.701435	36.254362	53.276464	53.121365	92.477705	70.531214	87.010469	96.510275	1.783637	3.877472
OCC1O[C@@H](O[C@H]2CC3C([C@@]4(C2C[C@H](CC4)O[C@@H]2OC(CO)[C@H](C([C@@H]2O)O)O)C)CC[C@]2(C3CC3C2[C@@H](C2(O3)OC[C@@H](C[C@@H]2O)C)C)C)[C@H](C([C@@H]1O)O)O	Mol_00069	772.926	-0.6162	15	9	1	0.153173	24	237.45	0.325007	0.2549	0.452454	0.000306	0.018889	0.012967	0.012523	0.032163	0.006763	0.701755	0.031595	0.007244	0.071995	0.184013	0.236235	0.020837	0.046535	0.005064	0.078998	0.098745	0.244201	0.028956	0.272731	0.293855	0.258372	0.103066	0.02738	0.270811	0.158522	0.248963	0.653028	-6.443532	55.138515	21.760653	72.65459	-10.301842	3.591087	2.011899	88.655514	-3.330696	-3.881309	93.447073	17.797596	95.637844	96.064366	2.908104	8.95696	99.573478	94.222567	68.863901	16.052734	16.673129	5.661109	24.428073	4.226444	33.656456	23.691353	20.473052	73.05157	41.993021	2.442807	43.815432	31.523846	11.632416	67.855758	70.99651	25.55254	69.251648	87.941062	84.218689	76.812718	24.389298	66.382319	67.157813	88.716557	63.43544	76.735169	81.543234	28.576968	70.221016	6.087631	66.498643	54.749903	92.283831	43.621559	93.83482	60.217138	70.841411	44.086855	12.485459
OCC1O[C@@H](O[C@H]2CC[C@]3(C(C2)CCC2C3CC(=O)[C@]3(C2CC2C3[C@H](C)C3(O2)OC[C@@H](C[C@@H]3O)C)C)C)[C@H](C([C@H]1O[C@@H]1OC(CO)[C@H](C([C@@H]1O[C@@H]1OC(CO)[C@H](C([C@@H]1O)O)O)O[C@@H]1OC[C@H](C([C@@H]1O)O)O)O)O)O	Mol_00070	1,065.166	-4.1205	24	13	1	0.087446	32	372.36	0.281232	0.258926	0.41195	0.00041	0.027028	0.009825	0.014058	0.024918	0.009908	0.62804	0.056999	0.004774	0.095452	0.237217	0.3061	0.078136	0.095487	0.004863	0.066646	0.105507	0.265097	0.027405	0.21992	0.307963	0.239807	0.190623	0.013022	0.202088	0.204189	0.123665	0.472172	-6.445246	77.731271	21.356522	70.95437	-12.697437	3.650889	1.677442	80.417582	-2.989989	-4.566608	96.704149	6.475378	98.778596	97.440869	2.908104	4.730516	99.767352	96.820473	64.17216	16.246607	14.579294	6.9019	28.770841	3.140752	35.246219	18.340442	25.048468	63.939511	48.584723	1.667313	50.29081	35.789066	13.06708	88.716557	85.847228	25.087243	66.110896	88.445134	86.157425	75.84335	21.830167	66.731291	65.723149	93.563397	49.166344	73.012796	85.575805	9.112059	62.000775	6.048856	81.271811	54.362156	91.934858	22.877084	94.959287	54.013183	57.037611	50.949981	10.120202
OCC1O[C@@H](O[C@H]2CC[C@]3(C(C2)CCC2C3CC(=O)[C@]3(C2CC2C3[C@H](C)C3(O2)OC[C@@H](C[C@@H]3O)C)C)C)[C@H](C([C@H]1O[C@@H]1OC(CO)[C@H](C([C@@H]1O[C@@H]1OC(CO)[C@H](C([C@@H]1O)O[C@@H]1OC[C@H](C([C@@H]1O)O)O)O)O[C@@H]1OC[C@H](C([C@@H]1O)O)O)O)O)O	Mol_00071	1,197.281	-5.6572	28	15	1	0.076452	36	431.28	0.268915	0.239109	0.397445	0.00038	0.025974	0.008633	0.01146	0.022318	0.00928	0.611341	0.050015	0.004347	0.086182	0.213392	0.262822	0.091195	0.10981	0.004642	0.062908	0.115684	0.291821	0.022431	0.216225	0.272783	0.232605	0.172701	0.011207	0.180555	0.179944	0.133295	0.450333	-6.517403	78.479881	21.494128	60.542422	-13.27398	3.686098	1.572323	77.717141	-2.575395	-4.535285	97.28577	4.730516	99.224506	98.041877	2.908104	4.536642	99.806126	97.518418	62.853819	14.811943	13.842575	6.669252	28.460644	2.830554	31.950368	16.052734	24.15665	61.768127	47.150058	1.589763	47.615355	34.160527	12.330361	90.151221	87.359442	24.272974	65.257852	89.336952	88.057387	72.974021	21.558744	64.947654	64.83133	92.865452	45.676619	71.500582	83.869717	10.585498	61.302831	5.622334	81.698333	54.517255	89.841024	18.379217	95.308259	51.996898	53.276464	59.519193	10.158976
OCC1O[C@@H](O[C@H]2CC[C@]3(C(C2)CCC2C3CC(=O)[C@]3(C2CC2C3[C@H](C)C3(O2)OC[C@@H](C[C@@H]3O)C)C)C)[C@H](C([C@H]1O[C@@H]1OC(CO)[C@H](C([C@@H]1O[C@@H]1OC(CO)[C@H](C([C@@H]1O)O)O)O[C@@H]1OC[C@H](C([C@@H]1O)OC1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O)O)O)O	Mol_00072	1,211.308	-5.2687	28	15	1	0.076625	37	431.28	0.256774	0.247209	0.377293	0.000359	0.028115	0.009122	0.011051	0.022537	0.010935	0.608899	0.051258	0.004203	0.080598	0.221717	0.293755	0.075728	0.102413	0.005272	0.066904	0.120167	0.286548	0.017258	0.211912	0.340855	0.203635	0.14845	0.011765	0.175337	0.148828	0.128447	0.421462	-6.502138	79.686173	24.976976	47.554748	-13.310541	3.608318	1.639883	79.804541	-2.743669	-4.708399	97.402094	5.118263	99.224506	98.041877	2.908104	4.536642	99.806126	97.518418	61.341605	15.432338	12.601784	6.436603	29.430012	2.830554	31.446297	16.401706	26.328034	61.535479	47.382706	1.550989	46.413339	34.742148	12.756883	88.561458	86.506398	26.017836	66.14967	89.608375	87.708414	69.212873	21.170997	68.243505	61.729352	91.624661	46.878635	71.07406	80.806514	9.810004	59.713067	5.661109	82.279953	57.347809	86.545173	18.301667	94.145017	53.237689	56.339667	55.79682	9.69368
OCC1O[C@@H](OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C(O4)(OC)CCC(CO[C@@H]3OC(CO)[C@H](C([C@@H]3O)O)O)C)C)C2)C)[C@H](C([C@H]1OC1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O)OC1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O	Mol_00073	1,063.238	-1.3256	22	12	1	0.084615	31	335.06	0.34787	0.310992	0.381324	0.00019	0.066842	0.015328	0.024751	0.025782	0.011078	0.748302	0.05475	0.008142	0.089158	0.19858	0.396946	0.012126	0.026641	0.013567	0.07861	0.117677	0.235355	0.011979	0.302069	0.564243	0.293438	0.063629	0.029962	0.193947	0.080202	0.271783	0.641329	-6.361714	58.74016	45.73629	49.3139	-10.81496	3.709476	2.203602	90.538269	-3.517727	-4.680633	96.704149	13.532377	98.584723	97.111283	2.908104	4.730516	99.767352	96.200078	71.345483	19.038387	12.718108	3.993796	42.962389	5.079488	44.358278	18.922063	26.521908	80.302443	47.848003	2.830554	48.352074	32.725863	14.889492	53.509112	53.896859	39.860411	69.135324	89.492051	83.753393	63.51299	25.979062	78.247383	70.880186	82.8228	65.412951	72.46995	72.741373	31.678945	69.833269	6.708026	69.60062	74.796433	86.971694	38.386972	95.502133	64.366033	74.486235	40.791004	9.771229
OCC1O[C@@H](O[C@]2(O)C(CO)O[C@H]([C@H](C2O)O)OCC23CCC(CC2=CCC2C3CCC3(C2CC2C3C(C)C3(O2)CCC(=C)CO3)C)O)[C@H](C([C@H]1OC1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O[C@@H]1OC(CO)[C@@H](C([C@@H]1O)O)O)O	Mol_00074	1,077.177	-3.7492	24	14	1	0.065944	30	375.52	0.324754	0.3306	0.242926	0.00059	0.051201	0.008227	0.023812	0.025632	0.021621	0.657335	0.037311	0.005993	0.084616	0.194306	0.191334	0.041993	0.06198	0.005826	0.086405	0.159422	0.290139	0.011029	0.175218	0.290715	0.30381	0.097499	0.024075	0.191764	0.119153	0.269536	0.58332	-6.762134	65.62518	38.312814	60.767366	-11.199061	3.552433	1.914727	86.801588	-3.30704	-1.881183	96.742924	6.940675	98.778596	97.809228	2.908104	3.993796	99.767352	96.859248	68.863901	20.124079	5.699884	8.29779	38.503296	2.71423	43.582784	18.766964	36.719659	67.933307	43.46646	2.171384	47.421481	32.260566	10.430399	82.163629	78.518806	27.491276	70.763862	92.167507	87.902288	62.388523	18.65064	66.304769	71.772005	88.057387	60.992633	72.353625	77.782086	31.291198	67.62311	4.148895	73.982164	69.367972	89.957348	34.160527	93.369523	58.433501	67.157813	44.746026	22.179139
OCC1O[C@@H](OCC23CCC(CC2=CCC2C3CCC3(C2CC2C3C(C)C(O2)(OC)CCC(=C)CO[C@@H]2OC(CO)[C@H](C([C@@H]2O)O)O)C)O)[C@H](C([C@H]1OC1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O)OC1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O	Mol_00075	1,077.221	-2.4331	23	13	1	0.07148	30	355.29	0.336551	0.312364	0.301539	0.000293	0.045335	0.010191	0.018694	0.024816	0.013117	0.689113	0.038978	0.006708	0.087522	0.154563	0.255331	0.020292	0.038544	0.008307	0.078117	0.135453	0.24681	0.009969	0.204008	0.396095	0.242393	0.081327	0.025178	0.176249	0.096979	0.255631	0.639761	-6.491926	56.540009	39.476045	71.577762	-11.123435	3.600401	1.832469	86.520387	-3.513374	-2.669918	96.742924	9.810004	98.662272	97.440869	2.908104	4.265219	99.767352	96.510275	69.910818	19.038387	8.918185	5.50601	36.409461	3.412175	39.627763	18.224118	28.92594	71.65568	44.086855	2.326483	48.041877	28.227995	12.097712	67.119038	66.343544	32.919736	68.94145	90.771617	84.451338	61.070182	20.201629	70.957736	65.839473	85.963552	61.962001	71.112834	75.18418	29.701435	69.716945	5.738658	67.816983	70.376115	92.089957	34.974796	93.989919	56.882513	66.653742	40.868554	17.720047
OCC1O[C@@H](O[C@]2(O)C(CO)O[C@H]([C@H](C2O)O)OC2CCC3([C@H](C2)CCC2C3CC(=O)C3(C2CC2C3C(C)C3(O2)CCC(CO3)C)C)C)[C@H](C([C@H]1O)O[C@@H]1OC(CO)[C@@H](C([C@@H]1O)O)O)OC1OC[C@H]([C@@H]([C@H]1O)OC1OC[C@H]([C@@H]([C@H]1O)O)O)O	Mol_00076	1,197.281	-5.308	28	15	1	0.060489	35	431.28	0.234225	0.344065	0.426601	0.000325	0.042579	0.013034	0.021136	0.024756	0.01346	0.662522	0.052254	0.004937	0.09384	0.304607	0.315711	0.051689	0.070179	0.005552	0.040435	0.074718	0.204645	0.013766	0.24352	0.32306	0.219381	0.111418	0.009487	0.145601	0.133179	0.098576	0.425341	-6.510987	85.187102	33.283143	62.464775	-12.509937	3.578369	1.822388	80.911693	-3.033093	-2.477829	97.28577	5.118263	99.224506	98.041877	2.908104	3.761148	99.806126	97.518418	57.696782	20.744475	15.316014	5.893757	35.478868	4.226444	41.799147	18.185343	29.430012	68.553703	47.499031	1.783637	49.864288	40.364482	13.14463	84.916634	81.271811	26.715781	57.386584	84.683986	80.496316	66.110896	23.148507	67.62311	63.590539	89.414502	42.72974	68.708802	79.2943	5.389686	59.945715	5.622334	85.149283	64.598682	90.189996	24.389298	93.718496	56.688639	57.658007	50.096937	18.844513
CCCCCCCCCCCCCCCCCCCCCCCCCC	Mol_00077	366.718	10.3886	0	0	3	0.157669	0	0	0.00154	0.935511	0.458701	0.24153	0.035692	0.060645	0.005108	0.210065	0.019591	0.399717	0.005303	0.634941	0.000538	0.223216	0.999976	0.000237	0.021001	0.001543	0.006806	0.002469	0.06946	0.001308	0.882171	0.955605	0.077542	0.000021	0.028121	0.009251	0.00192	0.891546	0.758369	-4.570041	109.434986	81.337155	159.049303	3.251523	1.224279	4.98847	117.594531	-7.689077	55.413012	57.464133	99.418379	1.938736	11.768127	20.918961	9.267158	22.489337	1.803024	0.853044	73.284219	16.983327	72.780147	32.609539	21.907716	22.721985	67.041489	34.43195	41.799147	27.801473	93.912369	2.326483	34.819698	93.447073	3.644824	46.103141	12.911981	34.121753	12.640558	39.084917	28.809616	63.900737	97.557193	38.386972	3.257076	63.939511	32.725863	18.146568	92.594029	75.765801	75.959674	92.787902	91.159364	98.255138	99.844901	2.869329	99.728577	100	0.310198	99.806126
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C	Mol_00078	414.718	8.0248	1	1	3	0.436096	9	20.23	0.083446	0.857964	0.776365	0.011366	0.032527	0.146503	0.015688	0.359076	0.138121	0.651163	0.068903	0.074871	0.037315	0.046878	0.999383	0.007337	0.031398	0.012929	0.043452	0.03291	0.140427	0.004316	0.957799	0.938415	0.249263	0.000342	0.156176	0.282517	0.00582	0.671612	0.873751	-5.067337	79.597553	54.365398	26.673392	-1.040068	2.631254	4.651748	103.520068	-6.63158	8.528591	68.670027	98.061264	6.649864	36.680884	20.918961	38.580845	93.951144	9.732454	29.468786	62.194649	47.072509	34.936022	31.329973	49.70919	36.835983	78.208608	67.816983	67.119038	50.794882	29.391237	30.670803	11.399767	70.802637	40.558356	60.488561	39.162466	58.472276	67.157813	68.437379	48.429624	82.628926	96.510275	66.614967	13.609926	89.64715	77.316789	30.011632	73.12912	83.908492	44.590927	82.241179	79.992245	73.671966	98.565335	56.882513	98.836758	95.308259	2.05506	88.25126
CCCCCCCC/C=C\CCCCCCCC(=O)O	Mol_00079	282.468	6.1085	1	1	3	0.290517	0	37.3	0.027812	0.822284	0.663761	0.521615	0.114511	0.315423	0.112606	0.156352	0.066445	0.373003	0.014611	0.606256	0.028422	0.362067	0.998497	0.000765	0.009656	0.00581	0.016704	0.029073	0.115555	0.329026	0.691006	0.363137	0.154195	0.000836	0.195433	0.074628	0.010997	0.92337	0.304997	-5.072683	98.205096	28.692841	26.804836	-3.219973	1.340555	3.119581	111.031504	-5.619195	5.334834	35.478868	94.571539	6.649864	36.680884	20.918961	19.930206	22.489337	19.852656	11.167119	57.968205	31.485072	83.520744	52.151997	79.875921	67.196588	59.868166	55.176425	39.162466	35.866615	93.175649	25.009694	44.435828	61.535479	8.724312	24.15665	27.413726	44.552152	64.17216	61.768127	97.673517	45.676619	69.329197	54.672354	21.481194	91.818534	59.364095	39.705312	95.191935	51.105079	44.280729	89.64715	60.566111	73.749515	95.502133	4.071345	83.171772	99.534703	7.754944	76.618845
CC(=O)O[C@@H]1CC[C@@]2(C)O[C@@H]2CC/C(=C/[C@H]2C(=C(C)C(=O)O2)CCC1=C)/C	Mol_00080	374.477	4.1742	5	0	4	0.391401	4	65.13	0.675168	0.880313	0.603615	0.043373	0.23023	0.052444	0.089524	0.106616	0.077409	0.809544	0.217603	0.057182	0.297273	0.42578	0.998689	0.059825	0.244901	0.024917	0.23134	0.146254	0.269242	0.060238	0.9565	0.413189	0.600116	0.033683	0.162412	0.157113	0.216921	0.706367	0.323216	-5.023627	84.969711	69.761329	-0.413251	-5.079134	2.745452	3.268432	91.710263	-4.7039	4.362598	59.402869	79.682047	59.112059	11.768127	63.8038	32.919736	80.108569	43.117487	91.469562	64.870105	26.095386	50.29081	66.88639	19.038387	63.590539	50.601008	57.580458	89.259403	67.274137	22.877084	76.114773	49.282668	62.69872	86.428848	93.253199	50.601008	87.436991	91.469562	86.351299	86.234975	82.047305	71.772005	88.755332	75.378054	89.957348	69.639395	86.816596	76.735169	52.772392	47.57658	84.994184	87.243117	36.293137	88.716557	64.327259	86.041101	76.735169	18.456766	70.802637
CO[C@]1(C)CC/C=C(\C)/CCC2=C(C(=O)O[C@H]2/C=C(/CC[C@H]1O)\C)C	Mol_00081	348.483	4.2411	4	1	4	0.568678	3	55.76	0.179311	0.818579	0.619386	0.036397	0.204308	0.106531	0.09326	0.217867	0.091201	0.766088	0.065309	0.046032	0.157803	0.165102	0.999332	0.026484	0.12435	0.042292	0.080547	0.09241	0.190971	0.039148	0.964952	0.624245	0.194756	0.005159	0.112481	0.245462	0.078458	0.519628	0.445503	-4.713756	80.344616	72.795087	-12.435494	-6.737817	2.615505	2.806061	80.793504	-4.454245	5.283814	53.198914	81.039162	46.471501	36.680884	63.8038	56.766188	75.436216	34.780923	48.778596	57.619232	27.685149	48.390849	63.978286	37.611477	64.210934	67.894533	60.488561	83.210547	50.174486	18.844513	61.302831	29.468786	69.988368	73.749515	88.639007	58.278402	69.561846	87.126793	78.712679	80.573866	85.498255	80.922838	60.449787	45.986817	86.118651	75.494378	72.276076	59.906941	61.186506	66.576192	82.551377	88.32881	16.052734	77.549438	55.951919	76.50252	57.580458	23.264831	76.308647
C/C/1=C\CCC(=C)[C@H](O)CC/C(=C/[C@H]2C(=C(C)C(=O)O2)CC1)/C	Mol_00082	316.441	4.3922	3	1	4	0.532291	2	46.53	0.138939	0.834837	0.580023	0.171439	0.262069	0.169016	0.111926	0.292913	0.185096	0.673466	0.046746	0.082101	0.210298	0.227532	0.999211	0.07064	0.187695	0.02752	0.074185	0.126764	0.273303	0.058409	0.948365	0.519824	0.289522	0.00651	0.158849	0.284702	0.081848	0.678745	0.379734	-4.771935	82.23808	62.341111	-12.773863	-6.284551	2.548572	3.304001	89.093055	-4.66227	3.415411	45.986817	82.784025	31.174874	36.680884	63.8038	51.376503	68.863901	28.26677	41.993021	59.402869	24.15665	67.894533	69.794494	54.943777	67.157813	74.059713	72.46995	69.60062	46.25824	31.911594	67.778209	35.284994	68.243505	88.134936	91.624661	51.958123	67.739434	90.073672	86.700271	85.730903	79.216751	76.269872	70.647538	49.282668	89.802249	77.433114	72.896472	73.78829	57.231485	63.319116	83.637069	83.869717	15.664986	80.922838	51.492827	86.661497	71.810779	19.193486	64.366033
C/C/1=C\CC[C@H](C)C(=O)CC/C(=C/[C@H]2C(=C(C)C(=O)O2)CC1)/C	Mol_00083	316.441	4.6803	3	0	4	0.481198	2	43.37	0.106966	0.921437	0.799335	0.153725	0.28133	0.278715	0.195158	0.35003	0.115784	0.803164	0.107311	0.13655	0.144949	0.390379	0.999475	0.066053	0.16311	0.043273	0.040775	0.116556	0.244668	0.04467	0.982154	0.570445	0.323205	0.014114	0.115243	0.185529	0.071598	0.587326	0.293664	-4.616379	92.633372	60.71261	-19.316254	-3.637472	2.338213	3.673279	92.671115	-4.834842	2.001775	45.986817	85.963552	31.174874	11.768127	63.8038	44.086855	68.863901	25.610702	35.091121	70.686313	50.872431	66.382319	71.07406	75.10663	75.494378	77.665762	64.753781	88.173711	56.300892	46.297014	59.208996	47.150058	72.353625	87.398216	90.616518	58.704924	57.541683	89.336952	84.257464	82.279953	92.904226	78.402482	73.012796	62.078325	86.312524	72.004653	70.841411	65.374176	50.36836	72.663823	88.134936	82.977898	8.763086	93.989919	38.076774	91.973633	78.324932	16.51803	54.245832
C/C/1=C\CC[C@@]2(C)O[C@@H]2CC/C(=C/[C@H]2C(=C(C)C(=O)O2)CC1)/C	Mol_00084	316.441	4.6326	3	0	4	0.371336	3	38.83	0.486726	0.902104	0.733676	0.11657	0.408544	0.120375	0.128441	0.238939	0.082342	0.70201	0.189186	0.061295	0.240347	0.417428	0.999638	0.02771	0.123167	0.035364	0.160948	0.144868	0.220127	0.080704	0.973581	0.323495	0.513729	0.024555	0.206267	0.206452	0.101162	0.827628	0.357147	-4.893705	87.880984	64.232451	0.339992	-4.089591	2.306037	3.64729	92.250719	-5.009585	3.877597	45.986817	85.420706	31.174874	11.768127	63.8038	30.32183	75.436216	21.868941	81.659558	67.700659	41.217526	62.194649	79.255525	41.993021	69.367972	69.872043	58.782474	73.05157	64.908879	24.195425	70.880186	48.623497	75.649477	74.912757	88.522683	55.564172	81.34936	91.392012	82.396278	89.220628	89.453276	67.62311	84.373788	70.918961	92.36138	73.284219	75.571927	86.583947	55.602947	55.447848	86.234975	84.761535	37.689027	92.322606	36.176813	91.585886	77.588212	13.997674	67.119038
C/C/1=C\CC[C@]2(C)O[C@H]2CC/C(=C/[C@@H]2C(=C(C)C(=O)O2)CC1)/C	Mol_00085	316.441	4.6326	3	0	4	0.371336	3	38.83	0.479341	0.898653	0.698687	0.114649	0.396033	0.119413	0.133659	0.214387	0.074575	0.721038	0.144075	0.05635	0.222697	0.401148	0.999588	0.032863	0.142603	0.032407	0.170265	0.167013	0.242492	0.086259	0.974072	0.308149	0.518403	0.024622	0.206333	0.20532	0.112325	0.815114	0.344071	-4.894728	87.533834	63.623585	1.336274	-4.163863	2.334091	3.66602	92.506789	-5.011677	3.959876	45.986817	85.420706	31.174874	11.768127	63.8038	30.32183	75.436216	21.868941	81.42691	67.312912	36.254362	62.03955	78.363707	41.682823	70.143466	67.468011	57.037611	76.153548	60.64366	22.566886	68.863901	47.731679	74.602559	77.937185	89.569601	54.439705	82.357503	92.43893	84.102365	89.802249	89.763474	66.731291	84.80031	70.918961	92.36138	73.245444	77.006592	85.614579	54.362156	55.370299	86.1962	84.528887	39.627763	92.012408	37.766576	91.896084	77.937185	13.881349	67.739434
C/C/1=C\CC[C@@](C)(O)C(=O)CC/C(=C/[C@@H]2C(=C(C)C(=O)O2)CC1)/C	Mol_00086	332.44	3.7952	4	1	4	0.541265	2	63.6	0.197802	0.921184	0.767886	0.064284	0.359761	0.116611	0.171496	0.1713	0.105039	0.773233	0.081865	0.094257	0.16563	0.297894	0.999561	0.135781	0.240538	0.055923	0.115801	0.090471	0.232973	0.054529	0.97303	0.485759	0.243527	0.013959	0.067539	0.306537	0.087473	0.492313	0.217368	-4.562155	88.880746	58.872399	-22.855	-6.233139	2.56886	2.845762	84.070089	-4.118148	4.013627	49.70919	74.176037	46.471501	36.680884	63.8038	52.927491	68.863901	41.605273	51.570376	70.647538	45.405196	54.749903	76.58007	41.101202	73.865839	62.349748	62.737495	84.063591	52.733618	35.711516	62.310973	39.899186	74.176037	92.206282	93.214424	62.892594	75.571927	86.894145	83.753393	84.916634	89.220628	74.990306	65.994572	61.845677	79.37185	78.363707	73.943389	57.037611	44.358278	76.308647	86.545173	82.08608	6.669252	81.310585	53.005041	77.161691	62.310973	29.391237	68.127181
C/C/1=C\[C@H]2OC(=O)C(=C2CC[C@](/C=C/C[C@@](C(CC1)Cl)(C)O)(C)OC(=O)C)C	Mol_00087	410.938	4.3751	5	1	4	0.394338	4	72.83	0.40528	0.873797	0.635266	0.023269	0.486726	0.052141	0.16354	0.053582	0.188332	0.86536	0.645589	0.352549	0.18801	0.191542	0.998896	0.047086	0.11057	0.032465	0.127645	0.078477	0.180047	0.030166	0.943509	0.554467	0.337938	0.00793	0.1297	0.508314	0.143142	0.48727	0.378456	-4.897952	54.399157	64.282621	-12.757657	-6.321274	3.070863	3.269345	86.320012	-4.668947	2.710037	67.700659	82.667701	59.112059	36.680884	63.8038	33.229934	80.108569	48.255138	76.657619	64.017061	28.848391	43.156262	83.365646	18.883288	73.206669	35.246219	72.625048	96.316402	84.80031	78.286157	64.947654	32.066693	65.063978	83.753393	87.553315	54.439705	77.820861	85.188057	76.851493	77.355564	77.588212	77.937185	73.865839	52.42342	87.669639	85.808453	80.108569	56.494765	57.037611	55.13765	65.955797	84.761535	15.664986	80.767739	82.047305	86.041101	66.22722	19.038387	58.821249
CCCCC1C(=O)C(=C(C1(O)/C=C/C(=O)OC)C)C	Mol_00088	266.337	2.1722	4	1	4	0.611622	2	63.6	0.091457	0.972781	0.807215	0.350553	0.812765	0.182542	0.469457	0.07364	0.032341	0.524312	0.201614	0.076252	0.032337	0.433153	0.999996	0.025772	0.032416	0.080275	0.047768	0.014808	0.037391	0.027411	0.988315	0.171511	0.196281	0.034023	0.072605	0.216787	0.048489	0.559216	0.045194	-3.93463	86.360153	65.698186	-40.740967	-8.237326	2.575926	1.855275	76.682361	-2.653071	6.676741	31.252423	47.925553	46.471501	36.680884	63.8038	61.806902	68.863901	41.605273	31.562621	83.094223	52.151997	78.324932	94.610314	58.472276	89.608375	41.4114	43.427685	53.392788	66.072121	29.740209	27.879023	49.825514	98.255138	72.974021	61.341605	68.359829	60.023265	45.637844	17.022102	75.84335	96.355176	59.092672	60.682435	75.571927	80.612641	73.904614	64.327259	63.047693	20.434277	98.914308	85.498255	85.420706	1.434665	63.978286	53.586661	57.153936	51.803024	57.813106	82.667701
OO[C@H]1CC[C@@]2(C)O[C@@H]2CC/C(=C/[C@@H]2C(=C(C)C(=O)O2)CCC1=C)/C	Mol_00090	348.439	4.1007	5	1	4	0.253966	4	68.29	0.762879	0.840499	0.784258	0.056157	0.19136	0.056618	0.094284	0.118084	0.029427	0.753193	0.101185	0.055139	0.33553	0.491778	0.999261	0.04138	0.126334	0.038666	0.322602	0.155305	0.223173	0.15019	0.946792	0.24053	0.58471	0.038643	0.217404	0.259962	0.298366	0.768826	0.300307	-5.026493	76.152161	54.639208	1.478906	-5.702054	2.969739	2.832053	89.869389	-4.445519	5.435447	53.16014	78.55758	59.112059	36.680884	63.8038	16.51803	80.108569	45.133773	93.951144	60.411012	48.158201	53.625436	62.233424	20.589376	64.366033	53.198914	41.876696	81.116712	55.602947	22.10159	78.712679	53.431563	68.94145	81.853432	88.91043	56.804963	91.70221	91.973633	82.667701	93.718496	78.63513	63.590539	87.553315	77.084141	92.632803	76.231097	90.30632	80.806514	50.794882	47.382706	80.573866	80.108569	40.01551	84.722761	77.355564	77.045366	73.090345	23.303606	77.045366
OO[C@]1(C)/C=C/C[C@@]2(C)O[C@@H]2CC/C(=C/[C@@H]2C(=C(C)C(=O)O2)CC1)/C	Mol_00091	348.439	4.1007	5	1	4	0.253966	4	68.29	0.730116	0.788572	0.733684	0.049411	0.280633	0.055931	0.110965	0.090209	0.037437	0.743198	0.30213	0.072277	0.4354	0.42834	0.999459	0.040565	0.14936	0.045376	0.372758	0.178575	0.232343	0.132721	0.952573	0.277499	0.57628	0.044791	0.216153	0.282763	0.273764	0.7082	0.294243	-5.016858	74.144336	57.244481	-9.892382	-6.292869	2.94471	2.661966	90.672702	-4.392456	6.419128	53.16014	78.55758	59.112059	36.680884	63.8038	16.51803	80.108569	45.133773	93.020551	54.633579	41.217526	51.919349	70.99651	20.279178	67.041489	46.103141	46.103141	79.333075	72.586274	28.732067	84.955409	49.476541	72.198527	81.504459	89.957348	59.519193	93.718496	92.943001	83.675843	93.0981	80.806514	65.296627	87.165568	79.139201	92.632803	77.355564	89.220628	76.812718	50.407135	48.003102	79.565723	81.620783	19.387359	80.884064	76.037224	73.167895	74.563784	24.272974	81.775882
C/C/1=C\CC[C@]2(C)O[C@H]2CC/C(=C/[C@H]2C(=C(C)C(=O)O2)CC1)/C	Mol_00094	316.441	4.6326	3	0	4	0.371336	3	38.83	0.483646	0.904255	0.734116	0.124357	0.42233	0.122263	0.130948	0.227501	0.077319	0.707891	0.148523	0.057319	0.228357	0.411216	0.999641	0.032129	0.141304	0.033043	0.15545	0.157978	0.244735	0.079439	0.973789	0.31001	0.504969	0.024972	0.200497	0.199627	0.104791	0.821046	0.351586	-4.894488	87.031147	63.598813	0.496074	-4.148746	2.342747	3.650698	92.210074	-4.989102	3.924338	45.986817	85.420706	31.174874	11.768127	63.8038	30.32183	75.436216	21.868941	81.620783	68.28228	41.217526	63.357891	80.224893	42.458317	69.755719	69.019	57.580458	74.292361	61.419155	22.877084	69.406747	48.3133	75.688251	77.588212	89.492051	54.47848	80.806514	92.012408	84.257464	89.104304	89.685925	66.925165	83.792168	71.151609	91.973633	72.818922	76.037224	86.002326	55.060101	55.370299	85.847228	84.528887	38.037999	92.051183	38.309422	91.585886	77.510663	14.385421	67.468011
C/C/1=C\CC[C@](C)(O)[C@@H](O)CC/C(=C/[C@@H]2C(=C(C)C(=O)O2)CC1)/C	Mol_00095	334.456	3.587	4	2	4	0.524701	3	66.76	0.182997	0.720389	0.558813	0.052599	0.147875	0.120196	0.070782	0.196313	0.087141	0.666618	0.016947	0.060951	0.156772	0.139308	0.996844	0.05777	0.158006	0.030323	0.079707	0.128137	0.293735	0.048124	0.899294	0.342878	0.146783	0.005759	0.112264	0.264421	0.105699	0.519035	0.310419	-4.864205	65.655224	45.711841	-16.241278	-7.79514	2.593109	2.396149	80.694889	-4.011022	1.165693	50.213261	71.035285	46.471501	60.856921	63.8038	50.29081	75.436216	44.319504	49.282668	48.119426	22.721985	52.578519	56.572315	41.915471	59.441644	65.56805	59.596743	68.786351	36.913532	24.001551	61.147732	25.979062	53.431563	86.079876	90.38387	53.586661	69.445522	90.112447	88.173711	83.094223	66.614967	68.28228	53.354013	47.848003	86.118651	76.386196	76.153548	59.829391	51.492827	56.998837	74.020938	74.796433	11.205894	68.28228	54.556029	67.778209	57.425359	31.562621	46.529663
C/C/1=C\CC[C@](C)(O)[C@H](O)CC/C(=C/[C@H]2C(=C(C)C(=O)O2)CC1)/C	Mol_00096	334.456	3.587	4	2	4	0.524701	3	66.76	0.200135	0.666395	0.566288	0.054257	0.149696	0.1172	0.074246	0.191745	0.07226	0.657039	0.019561	0.059604	0.150758	0.137002	0.99635	0.094698	0.219955	0.028971	0.099144	0.180178	0.362537	0.058047	0.892571	0.350956	0.168856	0.008607	0.12287	0.306356	0.140857	0.530935	0.311331	-4.880814	65.677199	45.524129	-16.416179	-7.850503	2.595844	2.36589	80.42352	-3.986037	0.928865	50.213261	71.035285	46.471501	60.856921	63.8038	50.29081	75.436216	44.319504	52.074447	43.699108	22.993408	53.276464	56.882513	41.217526	60.294688	64.947654	56.61109	67.855758	38.309422	23.458705	60.217138	25.55254	51.76425	90.422644	92.594029	52.966266	72.857697	93.020551	91.392012	85.653354	65.684374	68.786351	56.494765	53.276464	87.049244	78.363707	80.03102	61.031408	51.570376	56.300892	74.020938	74.718883	11.01202	67.506786	54.594804	67.584335	57.037611	32.221791	44.435828
CC(=O)O[C@H]1CC/C(=C/[C@@H]2OC(=O)C(=C2CC/C(=C/CC[C@@]1(C)O)/C)C)/C	Mol_00097	376.493	4.1578	5	1	4	0.54948	3	72.83	0.331273	0.887401	0.56966	0.034026	0.268019	0.092758	0.087879	0.13317	0.194388	0.803333	0.084643	0.124371	0.263554	0.236093	0.99669	0.037579	0.116574	0.032549	0.082792	0.10572	0.233651	0.025377	0.941848	0.563188	0.234124	0.006517	0.118633	0.270298	0.120169	0.557729	0.36505	-4.792478	76.880938	74.506159	-22.436174	-6.039681	2.64034	2.781315	85.160503	-4.561276	-0.108976	59.945715	79.2943	59.112059	36.680884	63.8038	54.284606	75.436216	48.119426	69.561846	65.606824	23.264831	47.382706	70.143466	33.578907	63.43544	56.339667	73.12912	88.173711	53.005041	43.815432	73.245444	35.750291	52.888717	80.302443	87.941062	54.439705	69.872043	88.483908	83.753393	74.990306	77.084141	78.169833	64.947654	49.282668	86.583947	76.696394	77.89841	62.931369	56.068244	62.000775	81.116712	88.949205	6.785576	82.667701	57.658007	75.688251	63.900737	21.093447	35.633967
CCCC(=O)O[C@]1(C)CC[C@@H]([C@@H]2[C@H]1[C@@H]1O[C@H]2[C@@](C)(CC[C@@H]([C@@](C1)(C)O)O)OC(=O)C)C(C)C	Mol_00099	468.631	3.7718	7	2	4	0.592204	9	102.29	0.260264	0.815277	0.650162	0.002205	0.063462	0.024879	0.038304	0.082622	0.028086	0.818771	0.353179	0.026083	0.13712	0.161787	0.995794	0.030535	0.144347	0.014522	0.088335	0.026349	0.094619	0.007577	0.924506	0.587294	0.058907	0.008537	0.024716	0.212571	0.075423	0.233829	0.572705	-5.090155	89.5436	59.509725	12.209635	-7.656009	3.189014	2.591678	84.246602	-4.683004	-5.151247	78.092284	73.943389	77.355564	60.856921	63.8038	59.441644	93.951144	69.019	61.729352	57.19271	30.127957	17.720047	41.993021	9.228383	50.252036	44.12563	41.023653	90.577743	74.408686	11.477317	58.123304	29.158589	50.135712	76.58007	89.64715	41.295076	71.267933	61.225281	53.043815	56.804963	72.508724	79.2943	33.462582	53.16014	61.574254	73.633191	71.694455	26.056611	67.468011	43.195037	86.622722	82.435052	57.92943	69.60062	86.118651	72.082202	62.737495	18.728189	8.336565
CCCC(=O)O[C@]1(C)C[C@@H](O)[C@@H]([C@@H]2[C@H]1[C@H]1CC(=C)[C@@H](O)CC[C@@]([C@@H]2O1)(C)OC(=O)C)C(C)C	Mol_00100	466.615	3.5478	7	2	4	0.471812	9	102.29	0.279004	0.761943	0.551772	0.002542	0.065977	0.016358	0.031834	0.069876	0.05213	0.82363	0.511855	0.021616	0.194677	0.125004	0.996489	0.053517	0.254337	0.011856	0.129675	0.026523	0.106256	0.006251	0.904804	0.546197	0.094267	0.009721	0.028723	0.157311	0.081751	0.257933	0.541285	-5.1708	88.163683	56.488787	7.188208	-7.560214	3.567735	2.528226	84.557627	-4.574311	-1.616722	77.782086	70.492439	77.355564	60.856921	63.8038	43.38891	93.951144	69.019	63.861962	52.268321	22.411788	19.038387	42.652191	5.699884	47.65413	40.67468	51.260178	91.314463	80.341218	9.189608	65.723149	23.885227	52.268321	85.265607	93.369523	37.844126	78.014734	61.341605	58.433501	54.245832	67.972082	77.471888	42.690965	54.905002	64.521132	69.67817	72.896472	30.050407	65.994572	38.542071	86.428848	81.504459	49.980613	70.33734	93.640946	70.918961	63.164017	20.822024	24.195425
CC(=O)O[C@H]1CC[C@@](C)(O)[C@@H]2O[C@H](CC1=C)[C@@H]1[C@H]2[C@H](CCC1=C)C(C)C	Mol_00101	362.51	4.0312	4	1	4	0.595103	7	55.76	0.419914	0.825307	0.750842	0.005707	0.152026	0.056294	0.040545	0.154899	0.094633	0.77723	0.222126	0.021275	0.310651	0.102421	0.99889	0.034203	0.250181	0.011787	0.095203	0.117064	0.308091	0.013853	0.954127	0.425135	0.287713	0.012795	0.039955	0.148134	0.080343	0.417856	0.435009	-4.869062	84.23705	28.150277	-2.139849	-5.684742	3.111785	2.859908	89.126143	-4.622762	-3.990785	56.804963	77.97596	46.471501	36.680884	63.8038	59.790617	89.782862	34.780923	77.394339	58.162078	43.156262	27.258627	57.27026	20.473052	51.02753	59.635518	61.186506	84.722761	67.778209	9.112059	77.161691	20.822024	65.025204	78.63513	93.330748	37.805351	72.431175	89.375727	88.98798	66.14967	81.310585	72.237301	70.414889	60.217138	71.112834	68.863901	72.741373	49.592865	60.449787	56.882513	84.80031	60.217138	32.531989	84.916634	83.48197	77.510663	71.888329	19.96898	11.942613
C=C1CC[C@@H]([C@@H]2[C@H]1[C@@H]1O[C@H]2[C@@]2(C)CC[C@@](C(=C)C1)(O2)O)C(C)C	Mol_00102	318.457	3.826	3	1	4	0.746929	7	38.69	0.401395	0.97618	0.931044	0.007632	0.320335	0.089402	0.045483	0.228372	0.062752	0.664011	0.266696	0.015831	0.199326	0.149513	0.999939	0.00598	0.11705	0.039412	0.177706	0.043497	0.167959	0.010157	0.981324	0.373263	0.260054	0.008919	0.036705	0.231318	0.024494	0.388193	0.447393	-4.676176	65.443112	10.045073	14.235915	-5.246782	2.868129	3.124507	85.304415	-4.551759	-2.205783	46.529663	74.602559	31.174874	36.680884	63.8038	81.659558	89.782862	21.423032	76.192323	84.063591	83.48197	30.709577	73.827065	32.531989	52.500969	69.174098	54.207057	68.592478	70.492439	6.552927	66.382319	27.413726	87.979837	36.021714	87.979837	56.960062	83.40442	73.594416	74.214812	61.186506	92.594029	69.910818	67.196588	53.81931	69.057774	74.680109	52.151997	46.064366	61.225281	68.94145	73.78829	40.597131	60.449787	87.553315	72.120977	83.249321	64.404808	21.44242	20.04653
CC(=O)O[C@]1(C)CC[C@@H]([C@@H]2[C@H]1[C@@H]1O[C@H]2[C@@]2(C)CC[C@@](C(=C)C1)(O2)O)C(C)C	Mol_00103	378.509	3.5916	5	1	4	0.587545	8	64.99	0.4505	0.947555	0.833383	0.006274	0.202228	0.039898	0.066786	0.148779	0.077686	0.791472	0.38326	0.018146	0.272771	0.153196	0.999736	0.023835	0.193478	0.022543	0.185384	0.049517	0.140534	0.017469	0.965142	0.471858	0.200926	0.014856	0.036712	0.264403	0.055335	0.384234	0.491197	-4.853953	80.731739	31.816209	8.073865	-5.638948	3.101299	2.594527	83.211285	-4.538772	-0.183183	60.255913	71.229159	59.112059	36.680884	63.8038	59.131446	91.973633	43.078713	79.720822	75.804575	57.19271	28.072896	63.823187	14.618069	58.433501	58.976347	57.735556	86.583947	75.804575	7.871268	74.137263	27.956572	77.937185	70.763862	91.934858	49.166344	84.024816	76.657619	68.514928	69.484296	85.498255	74.369911	61.535479	62.815045	69.057774	76.386196	66.576192	45.715394	63.047693	57.774331	82.8228	63.164017	51.298953	85.110508	83.249321	72.082202	60.798759	21.558744	34.936022
C=C1CC[C@@H]([C@@H]2[C@H]1[C@@H]1O[C@H]2[C@](C)(O)CC[C@@H]([C@@](C1)(C)O)O)C(C)C	Mol_00104	338.488	2.6552	4	3	4	0.643006	8	69.92	0.209823	0.830124	0.834386	0.002515	0.073725	0.078083	0.014158	0.174105	0.013748	0.61916	0.015466	0.012359	0.096008	0.08675	0.996128	0.004078	0.057868	0.020449	0.034456	0.029716	0.153835	0.005131	0.892189	0.157343	0.051968	0.002475	0.022791	0.092553	0.031855	0.271629	0.361582	-4.771398	57.439076	-9.649709	8.224846	-8.723453	2.96731	1.919085	68.272509	-3.24285	-2.917999	51.182629	56.378441	46.471501	77.258627	63.8038	66.033346	91.973633	46.18069	53.392788	58.937573	57.464133	18.922063	44.241954	28.189221	35.362544	62.737495	29.66266	62.69872	36.215587	5.273362	50.445909	18.65064	51.105079	28.111671	76.851493	47.305157	55.13765	64.637456	71.500582	50.833656	65.606824	57.696782	31.05855	34.974796	59.751842	62.466072	57.309035	31.640171	55.951919	63.396665	68.747577	16.828228	51.6867	59.170221	77.355564	58.433501	41.295076	45.637844	16.750679
C=C1CC[C@@H]([C@@H]2[C@H]1[C@H]1CC(=C)[C@@H](O)CC[C@@]([C@@H]2O1)(C)O)C(C)C	Mol_00105	320.473	3.4604	3	2	4	0.727522	7	49.69	0.268151	0.863254	0.846278	0.006277	0.162032	0.078111	0.033806	0.221124	0.044493	0.618989	0.099689	0.016974	0.176208	0.100672	0.999308	0.008639	0.136822	0.030433	0.106031	0.050747	0.214871	0.010608	0.947633	0.311218	0.159484	0.005408	0.045117	0.165305	0.037638	0.368368	0.446621	-4.641224	61.440425	-3.220088	14.617533	-7.316528	2.870141	2.526541	76.57095	-3.839201	-3.30816	47.150058	68.825126	31.174874	60.856921	63.8038	78.596355	89.782862	30.341218	62.659946	62.853819	59.906941	28.111671	58.394727	28.189221	48.390849	68.204731	48.545948	62.69872	55.409073	7.212098	63.43544	20.589376	69.60062	43.931756	89.259403	53.625436	74.020938	77.200465	81.620783	61.768127	78.945328	67.002714	55.447848	46.878635	73.245444	70.104692	60.566111	43.892982	61.186506	71.306708	71.500582	24.466848	60.876309	72.780147	72.159752	70.880186	51.531601	34.897247	15.277239
CC(=O)O[C@]1(C)CC[C@H](O)C(=C)C[C@H]2O[C@@H]1[C@@H]1[C@H](CCC(=C)[C@H]21)C(C)C	Mol_00106	362.51	4.0312	4	1	4	0.595103	7	55.76	0.29274	0.725903	0.651334	0.00675	0.143576	0.052506	0.05436	0.154657	0.059799	0.753418	0.261558	0.015238	0.224146	0.080872	0.999567	0.08925	0.44339	0.012805	0.173051	0.095972	0.333986	0.01848	0.969502	0.561926	0.302248	0.012602	0.042201	0.186789	0.07851	0.370589	0.507974	-4.872341	84.524121	34.609265	4.655727	-6.643293	3.049049	3.145993	89.579327	-4.701198	-2.928967	56.804963	77.97596	46.471501	36.680884	63.8038	59.790617	89.782862	34.780923	65.606824	48.662272	30.205506	28.92594	55.990694	19.038387	54.982551	59.596743	53.315238	81.155487	70.065917	6.359054	68.980225	17.448623	74.331136	89.957348	94.610314	38.968592	82.939124	87.669639	90.228771	70.143466	87.281892	78.169833	71.73323	59.635518	72.120977	72.004653	72.353625	44.048081	64.288484	56.843738	84.839085	65.684374	45.831718	78.402482	81.233036	83.714618	72.741373	18.534316	16.750679
CC(=O)O[C@]1(C)CC[C@H](OC(=O)C)C(=C)C[C@H]2O[C@@H]1[C@H]1[C@@H]2C(=C)CC[C@@H]1C(C)C	Mol_00107	404.547	4.602	5	0	4	0.508021	7	61.83	0.43986	0.832948	0.661829	0.004222	0.115564	0.049113	0.047186	0.099906	0.091247	0.837596	0.446288	0.03513	0.29182	0.177478	0.997571	0.044141	0.234711	0.007491	0.119167	0.119749	0.248115	0.01387	0.968512	0.659488	0.455272	0.017524	0.055389	0.117559	0.082377	0.44193	0.470763	-4.992691	88.556231	51.636325	4.617268	-3.890416	2.921509	3.612796	96.452813	-5.354256	-1.65578	66.22722	85.110508	59.112059	11.768127	63.8038	47.964327	89.782862	39.744087	78.673905	59.32532	31.252423	23.536254	52.34587	17.642497	53.08259	48.817371	60.488561	93.485847	78.286157	14.734393	75.688251	30.825902	56.107018	82.900349	93.0981	31.329973	76.424971	89.608375	84.451338	66.188445	86.816596	82.241179	81.077937	65.800698	76.153548	65.917022	73.05157	51.803024	61.923226	49.243893	86.545173	78.247383	45.792943	93.059325	74.951532	91.159364	85.071733	10.197751	24.040326
CC(=O)O[C@]1(C)CC[C@@H]([C@@H]2[C@H]1[C@H]1CC(C)[C@H]3O[C@]([C@@H]2O1)(C)CC3)C(C)C	Mol_00108	364.526	4.3515	4	0	4	0.683397	9	44.76	0.374947	0.90249	0.879564	0.00803	0.23665	0.101776	0.092594	0.154858	0.03121	0.782275	0.456975	0.023539	0.170165	0.18152	0.999676	0.010302	0.133541	0.015824	0.082475	0.067311	0.160087	0.019203	0.986745	0.40886	0.225467	0.013768	0.041051	0.18141	0.05118	0.395886	0.576247	-4.667953	95.817073	31.94758	21.240122	-3.137711	2.348173	3.442653	89.591552	-5.425262	-3.78442	57.076386	82.357503	46.471501	11.768127	63.8038	72.237301	93.951144	26.560682	73.827065	67.816983	67.700659	31.097325	67.390461	36.099263	64.09461	59.635518	42.768515	85.381931	78.596355	10.275301	62.69872	31.174874	76.386196	48.623497	89.104304	43.039938	69.794494	82.706475	73.05157	70.647538	95.618457	71.578131	64.09461	61.574254	71.578131	71.616906	65.374176	47.150058	67.506786	69.445522	88.871656	63.319116	68.088406	95.579682	38.61962	88.639007	72.780147	9.577356	12.718108
CC(=O)O[C@]1(C)CC[C@H](O)[C@@](C[C@H]2O[C@@H]1[C@@H]1[C@H](CC[C@@]([C@H]21)(C)OC(=O)C)C(C)C)(C)O	Mol_00109	440.577	2.9916	7	2	4	0.650527	9	102.29	0.25874	0.643778	0.587737	0.002248	0.044908	0.021039	0.022932	0.071705	0.0175	0.777917	0.190354	0.017314	0.138275	0.170117	0.983925	0.067864	0.218914	0.014495	0.167967	0.0593	0.179899	0.014056	0.864875	0.372506	0.093085	0.019597	0.032034	0.243779	0.163948	0.257578	0.507168	-5.134846	76.790195	40.732216	5.490256	-8.862435	3.036827	1.84425	76.500996	-3.840891	-6.291592	73.633191	61.806902	77.355564	60.856921	63.8038	67.080264	93.951144	69.019	61.496704	41.372625	24.660721	17.952695	36.138038	7.483521	43.195037	41.023653	32.880962	84.839085	65.025204	7.367197	58.239628	30.050407	37.727801	87.747189	92.555254	41.217526	82.08608	79.95347	76.851493	66.343544	61.225281	69.833269	42.535867	67.506786	67.041489	75.416828	82.202404	29.972858	64.249709	40.635905	81.000388	71.461807	47.227608	57.968205	80.573866	56.921287	51.376503	34.858472	5.467235
CC(=O)O[C@]1(C)CC[C@H](O)C(=C)C[C@H]2O[C@@H]1[C@@H]1[C@@H](C(C)C)[C@H](O)C[C@@]([C@H]21)(C)OC(=O)C	Mol_00110	438.561	2.7676	7	2	4	0.515899	9	102.29	0.255563	0.629261	0.485916	0.002451	0.052193	0.016569	0.018881	0.064565	0.03756	0.770973	0.201943	0.014481	0.173927	0.147514	0.979946	0.076314	0.261951	0.010066	0.140368	0.047466	0.162473	0.009887	0.836808	0.369701	0.094128	0.017517	0.028707	0.161893	0.128501	0.245314	0.484659	-5.303795	76.24975	39.153639	0.121384	-8.870382	3.641965	1.6948	76.240689	-3.490016	-1.92668	73.400543	58.549826	77.355564	60.856921	63.8038	48.97247	93.951144	69.019	61.147732	40.403257	18.689415	18.611865	39.046142	5.738658	39.666537	38.891043	46.18069	83.830942	66.110896	6.16518	63.280341	27.142303	36.293137	88.639007	93.524622	35.323769	79.449399	75.649477	73.516867	61.031408	58.317177	69.67817	42.652191	65.761923	64.521132	69.755719	78.673905	27.995347	62.69872	31.523846	80.69019	70.104692	37.22373	57.92943	94.726638	54.245832	50.949981	41.372625	21.868941
CO[C@H]1CC[C@@](C)(O)[C@@H]2O[C@H](C[C@]1(C)O)[C@@H]1[C@H]2[C@H](CCC1=C)C(C)C	Mol_00111	352.515	3.3093	4	2	4	0.748753	8	58.92	0.320036	0.840344	0.883781	0.001121	0.073233	0.066029	0.01387	0.130949	0.008728	0.759331	0.054915	0.011621	0.160361	0.096292	0.997554	0.004514	0.05139	0.017352	0.064751	0.049814	0.123993	0.006323	0.941656	0.205512	0.098708	0.005714	0.023478	0.083669	0.056275	0.302057	0.490268	-4.496561	67.584844	1.722735	7.693727	-7.03107	3.010007	2.120957	71.288922	-3.739141	-1.2936	54.129508	66.498643	46.471501	60.856921	63.8038	81.930981	91.973633	37.340054	68.127181	60.372237	68.592478	12.097712	44.241954	23.885227	35.052346	55.87437	23.187282	82.202404	47.964327	4.652966	61.613028	19.96898	56.107018	29.856534	73.943389	44.474603	65.761923	76.696394	64.482358	54.362156	77.045366	61.729352	43.699108	47.731679	60.411012	61.225281	66.731291	35.517642	63.047693	80.612641	75.533152	30.670803	50.949981	74.718883	79.177976	62.582396	45.211322	36.719659	26.250485

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