Datasets:

Q-bert
/

test-dataset

Unnamed: 0 int64	MaxAbsEStateIndex float64	MaxEStateIndex float64	MinAbsEStateIndex float64	MinEStateIndex float64	qed float64	MolWt float64	HeavyAtomMolWt float64	ExactMolWt float64	NumValenceElectrons int64	MaxPartialCharge float64	MinPartialCharge float64	MaxAbsPartialCharge float64	MinAbsPartialCharge float64	FpDensityMorgan1 float64	FpDensityMorgan2 float64	FpDensityMorgan3 float64	BCUT2D_MWHI float64	BCUT2D_MWLOW float64	BCUT2D_CHGHI float64	BCUT2D_CHGLO float64	BCUT2D_LOGPHI float64	BCUT2D_LOGPLOW float64	BCUT2D_MRHI float64	BCUT2D_MRLOW float64	AvgIpc float64	BalabanJ float64	BertzCT float64	Chi0 float64	Chi0n float64	Chi0v float64	Chi1 float64	Chi1n float64	Chi1v float64	Chi2n float64	Chi2v float64	Chi3n float64	Chi3v float64	Chi4n float64	Chi4v float64	HallKierAlpha float64	Ipc float64	Kappa1 float64	Kappa2 float64	Kappa3 float64	LabuteASA float64	PEOE_VSA1 float64	PEOE_VSA10 float64	PEOE_VSA11 float64	PEOE_VSA12 float64	PEOE_VSA13 float64	PEOE_VSA14 float64	PEOE_VSA2 float64	PEOE_VSA3 float64	PEOE_VSA4 float64	PEOE_VSA5 float64	PEOE_VSA6 float64	PEOE_VSA7 float64	PEOE_VSA8 float64	PEOE_VSA9 float64	SMR_VSA1 float64	SMR_VSA10 float64	SMR_VSA3 float64	SMR_VSA4 float64	SMR_VSA5 float64	SMR_VSA6 float64	SMR_VSA7 float64	SMR_VSA9 float64	SlogP_VSA1 float64	SlogP_VSA10 float64	SlogP_VSA11 float64	SlogP_VSA12 float64	SlogP_VSA2 float64	SlogP_VSA3 float64	SlogP_VSA4 float64	SlogP_VSA5 float64	SlogP_VSA6 float64	SlogP_VSA7 float64	SlogP_VSA8 float64	TPSA float64	EState_VSA1 float64	EState_VSA10 float64	EState_VSA2 float64	EState_VSA3 float64	EState_VSA4 float64	EState_VSA5 float64	EState_VSA6 float64	EState_VSA7 float64	EState_VSA8 float64	EState_VSA9 float64	VSA_EState1 float64	VSA_EState10 float64	VSA_EState2 float64	VSA_EState3 float64	VSA_EState4 float64	VSA_EState5 float64	VSA_EState6 float64	VSA_EState7 float64	VSA_EState8 float64	VSA_EState9 float64	FractionCSP3 float64	HeavyAtomCount int64	NHOHCount int64	NOCount int64	NumAliphaticCarbocycles int64	NumAliphaticHeterocycles int64	NumAliphaticRings int64	NumAromaticCarbocycles int64	NumAromaticHeterocycles int64	NumAromaticRings int64	NumHAcceptors int64	NumHDonors int64	NumHeteroatoms int64	NumRotatableBonds int64	NumSaturatedCarbocycles int64	NumSaturatedHeterocycles int64	NumSaturatedRings int64	RingCount int64	MolLogP float64	MolMR float64	fr_Al_COO int64	fr_Al_OH int64	fr_Al_OH_noTert int64	fr_ArN int64	fr_Ar_COO int64	fr_Ar_N int64	fr_Ar_NH int64	fr_Ar_OH int64	fr_COO int64	fr_COO2 int64	fr_C_O int64	fr_C_O_noCOO int64	fr_Imine int64	fr_NH0 int64	fr_NH1 int64	fr_NH2 int64	fr_N_O int64	fr_Ndealkylation1 int64	fr_Nhpyrrole int64	fr_aldehyde int64	fr_alkyl_halide int64	fr_allylic_oxid int64	fr_amide int64	fr_aniline int64	fr_aryl_methyl int64	fr_benzene int64	fr_bicyclic int64	fr_dihydropyridine int64	fr_ester int64	fr_ether int64	fr_guanido int64	fr_halogen int64	fr_imidazole int64	fr_ketone int64	fr_ketone_Topliss int64	fr_lactone int64	fr_nitro int64	fr_nitro_arom int64	fr_nitro_arom_nonortho int64	fr_para_hydroxylation int64	fr_phenol int64	fr_phenol_noOrthoHbond int64	fr_phos_acid int64	fr_phos_ester int64	fr_piperzine int64	fr_quatN int64	fr_unbrch_alkane int64	SMILE string
0	10.678993	10.678993	0.254861	-1.203981	0.41406	203.238	186.102	203.115758	82	0.30263	-0.550018	0.550018	0.30263	1.357143	1.857143	2.142857	16.544255	10.204115	2.202568	-2.28441	2.037827	-2.445115	5.680982	-0.872902	1.768213	4.244431	203.342069	11.353371	9.071771	9.071771	6.204196	4.380117	4.380117	4.280472	4.280472	1.478325	1.478325	1.17499	1.17499	-1.1	466.808138	12.9	4.950243	7.544022	83.859416	19.120958	6.544756	6.103966	0	0	5.969305	4.794537	0	0	0	0	0	19.313864	21.143016	23.915496	11.938611	0	0	19.448525	27.687772	0	0	5.106527	0	0	0	50.21338	14.325937	0	13.344559	0	0	0	66.43	18.042577	14.695602	6.420822	11.027787	0	6.923737	0	21.143016	0	4.736863	5.394769	0	21.046693	10.3677	0	-1.671852	0	-0.868287	1.713789	5.683855	0.777778	14	0	5	0	0	0	0	0	0	4	0	5	5	0	0	0	0	-1.2357	48.0774	1	0	0	0	0	0	0	0	1	1	2	2	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
1	10.699401	10.699401	0.14375	-0.953981	0.5093	204.246	186.102	204.123034	82	0.306858	-0.481125	0.481125	0.306858	1.357143	1.857143	2.142857	16.544255	10.204115	2.227935	-2.275408	2.044413	-2.43175	5.692846	-0.872876	1.768213	4.244431	203.342069	11.353371	9.110736	9.110736	6.204196	4.3996	4.3996	4.302202	4.302202	1.486279	1.486279	1.183861	1.183861	-1.1	466.808138	12.9	4.950243	7.544022	83.859416	14.326421	6.544756	6.103966	0	0	11.938611	9.589074	0	0	0	0	0	6.923737	27.563838	23.915496	11.938611	0	0	19.448525	27.687772	0	0	0	0	0	0	55.319908	14.325937	0	13.344559	0	0	0	63.6	18.042577	9.589074	6.420822	11.027787	0	6.923737	0	21.143016	0	9.84339	5.462546	0	21.178212	8.595382	0	-1.394074	0	-0.694676	1.774197	5.745079	0.777778	14	1	5	0	0	0	0	0	0	3	1	5	5	0	0	0	0	0.099	50.7062	1	0	0	0	0	0	0	0	1	1	2	1	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	CC(=O)OC(CC(=O)O)C[N+](C)(C)C
2	10.337037	10.337037	0.180556	-1.30787	0.468289	156.137	148.073	156.042259	60	0.33383	-0.477802	0.477802	0.33383	1.454545	2.090909	2.545455	16.373084	9.99549	2.24638	-2.17035	2.12714	-2.307429	5.882312	-0.133989	1.93918	2.865533	228.595073	8.430721	5.63664	5.63664	5.125898	3.104812	3.104812	2.247491	2.247491	1.47316	1.47316	0.858665	0.858665	-1.13	275.363604	7.971317	2.85575	1.470981	63.08809	15.319582	12.207933	0	0	0	5.969305	0	4.794537	0	0	12.15204	6.07602	0	5.573105	20.114119	5.969305	0	0	12.207933	0	23.801165	0	0	0	0	0	33.49682	4.794537	0	0	23.801165	0	0	77.76	18.177238	4.794537	5.573105	0	0	18.22806	0	0	0	15.319582	0	0	10.337037	26.466667	-0.180556	-1.2075	0	1.584352	0	0	0.285714	11	3	4	1	0	1	0	0	0	3	3	4	1	0	0	0	1	-0.711	36.8724	1	2	2	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1=CC(C(C(=C1)C(=O)O)O)O
3	8.236111	8.236111	0.337963	-0.337963	0.433755	75.111	66.039	75.068414	32	0.063384	-0.392103	0.392103	0.063384	2	2.2	2.2	16.265518	10.431014	1.813369	-1.905576	1.651886	-2.139461	4.395032	0.203211	1.378783	2.539539	20.854753	4.284457	3.309021	3.309021	2.270056	1.652046	1.652046	1.084724	1.084724	0.341112	0.341112	0	0	-0.08	9.651484	4.92	2.175102	3.92	31.60326	10.840195	0	0	0	0	0	0	0	0	0	0	6.923737	6.544756	6.103966	5.106527	0	0	5.733667	13.027704	6.544756	0	0	5.733667	0	0	0	17.75525	0	0	6.923737	0	0	0	46.25	0	0	6.103966	6.544756	0	0	6.923737	0	0	10.840195	0	0	0	8.236111	4.921296	0	0	-0.337963	2.013889	0	1	5	3	2	0	0	0	0	0	0	2	2	2	1	0	0	0	0	-0.6741	20.7352	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC(CN)O
4	10.265139	10.265139	0.277778	-4.509159	0.4473	169.073	161.009	169.014009	60	0.469507	-0.323983	0.469507	0.323983	1.6	2.1	2.4	31.204461	10.43462	2.144504	-2.011168	2.34633	-2.177844	7.458623	-0.11967	1.810779	3.560527	162.275998	8.198671	5.057949	5.952377	4.454507	2.373303	3.903599	1.506813	2.746166	0.621383	1.086832	0.215009	0.527175	-0.26	99.592822	9.74	3.798894	5.869199	57.222171	15.520491	6.606882	5.783245	0	0	7.822697	9.318284	4.565048	0	0	0	0	0	6.544756	23.670156	13.605942	0	5.733667	0	13.151638	0	0	5.733667	0	0	7.822697	28.721707	13.883333	0	0	0	0	0	109.85	20.212824	9.359585	6.544756	0	0	0	0	0	4.523747	15.520491	13.749928	0	26.380938	0	4.818887	-0.552477	0	0	-0.915895	-4.509159	0.666667	10	4	6	0	0	0	0	0	0	4	3	7	4	0	0	0	0	-1.3765	32.0575	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	1	1	0	0	0	C(C(=O)COP(=O)(O)O)N
5	10.295093	10.295093	0.115185	-0.768519	0.543108	202.553	199.529	201.978134	68	0.294248	-0.258306	0.294248	0.258306	1.153846	1.769231	2.230769	35.495691	10.267028	2.168925	-1.93655	2.275035	-1.922407	6.322346	-0.393642	2.035589	3.267052	378.897043	10.008072	6.137436	6.893365	6.019745	3.104526	3.482491	2.149934	2.557134	1.337233	1.656846	0.754533	0.941088	-1.69	675.815708	9.398417	3.35931	1.909397	77.040621	0	5.022633	0	0	11.374773	0	20.228637	0	0	0	11.60094	6.066367	6.066367	15.912989	9.846622	22.975712	0	0	0	0	43.450371	0	0	11.374773	0	11.60094	9.846622	0	20.228637	0	18.199101	5.022633	0	86.28	15.534008	20.228637	10.71002	0	18.199101	0	0	0	0	11.60094	0	5.431623	19.034574	20.406827	-0.812994	0	3.05108	0	0	0	0	13	0	6	0	0	0	1	0	1	4	0	7	2	0	0	0	1	2.1564	44.7608	0	0	0	0	0	0	0	0	0	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	1	0	0	0	0	2	2	1	0	0	0	0	0	0	0	0	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Cl
6	5.597298	5.597298	0.437222	0.437222	0.661359	163.184	154.112	163.085795	62	0.164897	-0.381731	0.381731	0.164897	1.416667	2.25	3	15.119117	10.482929	2.044155	-1.962022	2.126689	-1.960154	5.804672	0.777046	2.485418	2.799398	405.088982	8.552042	6.728012	6.728012	5.825699	3.739232	3.739232	2.461708	2.461708	1.770223	1.770223	1.130177	1.130177	-1.65	956.885949	7.023795	2.438648	0.827346	69.260918	10.300767	11.844021	11.46504	0	0	0	0	14.951936	0	0	0	6.923737	6.544756	6.32732	0	16.981741	19.519035	0	13.468494	5.733667	12.65464	0	5.733667	5.817863	0	0	19.519035	6.544756	0	6.923737	12.65464	0	11.163878	69.62	0	0	0	11.334563	12.191934	6.32732	6.32732	11.490837	14.951936	5.733667	1.923981	0	12.029945	0	7.073548	0.437222	0	3.16787	2.867433	0	0.285714	12	2	5	0	0	0	0	2	2	5	1	5	1	0	0	0	2	0.4284	45.4094	0	0	0	1	0	4	0	0	0	0	0	0	0	4	0	1	0	0	0	0	0	0	0	1	1	0	1	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CCN1C=NC2=C(N=CN=C21)N
7	10.094838	10.094838	0.208796	-1.696759	0.508241	148.158	136.062	148.073559	60	0.335063	-0.479244	0.479244	0.335063	1.7	2.1	2.2	16.415469	9.963818	2.332354	-2.233632	2.131816	-2.434431	5.729576	-0.160992	1.860816	4.172476	129.709506	8.361807	6.034346	6.034346	4.414719	3.047547	3.047547	2.4515	2.4515	1.538777	1.538777	0.459354	0.459354	-0.61	102.344884	9.39	2.984752	1.965638	59.108185	15.319582	0	6.103966	0	0	5.969305	0	4.794537	0	0	6.923737	13.344559	0	5.601051	20.114119	5.969305	0	0	31.973313	0	0	0	0	0	0	0	32.993905	4.794537	0	20.268296	0	0	0	77.76	17.674322	4.794537	6.420822	0	0	6.923737	6.923737	0	0	15.319582	0	0	10.094838	26.174699	-1.521991	-1.396435	0	-1.487963	2.886852	0	0.833333	10	3	4	0	0	0	0	0	0	3	3	4	3	0	0	0	0	-0.4071	34.5574	1	2	1	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CCC(C)(C(C(=O)O)O)O
8	10.50968	10.50968	1.831832	-5.005531	0.246748	260.135	247.031	260.029719	96	0.469538	-0.387498	0.469538	0.387498	0.75	1.0625	1.375	31.204462	9.849471	2.503316	-2.406822	2.407498	-2.635842	7.458602	-0.219061	2.172226	2.867033	273.723798	12.671208	7.858307	8.752734	7.148553	4.291845	5.822142	3.513564	4.705537	2.331877	2.849938	1.480021	2.046547	-0.09	2,020.170249	13.972854	4.649267	2.773853	89.780923	35.31946	36.623798	0	0	0	7.822697	4.523747	4.565048	0	0	0	0	0	0	44.408256	7.822697	0	0	36.623798	0	0	0	0	0	0	7.822697	71.943259	9.088795	0	0	0	0	0	167.91	44.446495	24.991158	0	0	0	0	0	0	4.523747	14.893351	14.537551	0	16.96955	46.148611	0	0	0	-11.344626	0	-5.005531	1	16	7	9	1	0	1	0	0	0	7	7	10	2	1	0	1	1	-3.7176	46.9511	0	5	5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	C1(C(C(C(C(C1O)O)OP(=O)(O)O)O)O)O
9	5.054012	5.054012	0.557099	0.557099	0.436304	98.96	94.928	97.969005	26	0.035889	-0.125423	0.125423	0.035889	1	1.25	1.25	35.498558	10.970235	1.612704	-1.628517	1.745902	-1.633333	6.254552	1.522489	1.370951	1.974745	6	3.414214	2.170143	3.682	1.914214	1.034522	2.103567	0.377964	1.133893	0.071429	0.642857	0	0	0.58	6.854753	4.58	3.58	2.58	35.710726	0	0	0	0	0	0	0	0	0	23.20188	0	0	11.760007	0	0	23.20188	0	0	0	11.760007	0	0	0	0	0	23.20188	11.760007	0	0	0	0	0	0	0	0	0	0	11.760007	0	0	0	0	0	23.20188	0	10.108025	0	0	0	1.114198	0	0	0	0	1	4	0	0	0	0	0	0	0	0	0	0	2	1	0	0	0	0	1.464	21.44	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(CCl)Cl
10	8.71963	8.71963	0.298333	-0.627037	0.313995	142.11	136.062	142.026609	54	0.200043	-0.507674	0.507674	0.200043	0.8	1.2	1.6	16.330641	10.259373	2.054234	-1.991298	2.36923	-1.700752	5.52213	0.360799	1.82359	3.310533	232.919883	7.723615	4.943555	4.943555	4.609061	2.549128	2.549128	1.832628	1.832628	1.054444	1.054444	0.589755	0.589755	-1.58	153.18156	6.538765	1.98258	0.906991	56.608338	20.42611	5.749512	11.499024	5.749512	0	0	0	0	0	0	0	0	12.132734	0	20.42611	0	0	0	0	0	12.132734	22.998047	0	0	22.998047	0	20.42611	0	0	0	12.132734	0	0	80.92	17.248535	0	5.749512	0	12.132734	0	0	0	0	20.42611	0	0	0	34.828704	0	-2.013333	1.851296	0	0	0	0	10	4	4	0	0	0	1	0	1	4	4	4	0	0	0	0	1	0.509	33.1012	0	0	0	0	0	0	0	4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4	4	0	0	0	0	0	C1=C(C=C(C(=C1O)O)O)O
11	5.597562	5.597562	0.489969	0.489969	0.536102	181.449	178.425	179.930033	48	0.060661	-0.084287	0.084287	0.060661	0.888889	1.555556	2	35.499014	10.358892	1.944445	-1.9222	2.238868	-1.65938	6.426359	1.704597	1.796568	3.171678	219.543	6.853371	4.365944	6.633731	4.198377	2.304981	3.438874	1.558431	2.809267	0.881647	1.855774	0.4705	0.996542	0.09	104.200919	7.200011	2.7822	1.751071	68.341202	0	0	0	0	0	0	0	0	0	0	34.80282	18.199101	5.022633	10.045267	0	34.80282	0	0	0	0	33.267001	0	0	0	0	34.80282	0	0	0	0	18.199101	15.0679	0	0	0	0	0	15.0679	0	0	18.199101	0	0	34.80282	0	16.761481	0	1.620031	0	0	4.951821	0	0	0	0	9	0	0	0	0	0	1	0	1	0	0	3	0	0	0	0	1	3.6468	41.472	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1=CC(=C(C=C1Cl)Cl)Cl
12	12.103365	12.103365	0.062426	-0.775094	0.389549	352.471	320.215	352.224974	142	0.30284	-0.48123	0.48123	0.30284	1.08	1.76	2.44	16.365249	9.881862	2.388897	-2.168	2.339003	-2.185186	5.899153	-0.136732	2.817703	2.402833	468.706971	18.65649	15.284098	15.284098	11.951596	9.589125	9.589125	7.050792	7.050792	4.91964	4.91964	3.43724	3.43724	-1.49	271,685.710636	21.552535	11.959634	8.432531	150.050751	10.213055	5.783245	5.783245	0	0	5.969305	14.383612	0	0	0	45.103865	25.338485	31.098277	6.103966	24.596666	17.535795	0	11.835812	83.656741	0	12.15204	0	0	0	0	0	33.852816	14.383612	11.835812	77.552775	12.15204	0	0	91.67	12.073272	19.490139	36.243945	19.262465	38.52493	0	12.15204	0	6.923737	5.106527	0	0	34.424316	18.715539	0	-1.113661	0	10.383446	2.09036	0	0.75	25	2	5	1	0	1	0	0	0	4	2	5	13	1	0	1	1	3.6833	96.2376	1	1	1	0	0	0	0	0	1	1	3	2	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	2	1	0	0	0	0	0	0	0	0	0	0	0	4	CCCCCC(=O)C=CC1C(CC(=O)C1CCCCCCC(=O)O)O
13	11.863737	11.863737	0.067673	-0.067673	0.732973	290.447	260.207	290.22458	118	0.13273	-0.392551	0.392551	0.13273	0.952381	1.714286	2.52381	16.268897	9.449991	2.594288	-2.59524	2.653718	-2.535807	5.792728	-0.141465	2.756936	1.637065	458.482707	14.828063	13.606174	13.606174	9.949161	9.147394	9.147394	9.037374	9.037374	8.431794	8.431794	7.017787	7.017787	-0.37	85,969.521814	14.2368	4.565587	1.837078	128.24064	5.106527	5.783245	0	0	0	0	4.794537	0	0	0	13.847474	79.447356	12.841643	6.103966	9.901065	5.783245	0	34.501605	77.738835	0	0	0	0	0	0	0	16.993739	4.794537	34.501605	71.634869	0	0	0	37.3	0	9.901065	11.518957	17.116141	43.437005	32.104108	0	0	13.847474	0	0	0	11.863737	10.460592	0.597766	3.52155	0	10.043116	4.846572	0	0.947368	21	1	2	4	0	4	0	0	0	2	1	2	0	4	0	4	4	3.9591	82.7408	0	1	1	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4O)C
14	11.324083	11.324083	0.167681	0.167681	0.654842	226.32	204.144	226.168128	92	0.219494	-0.356107	0.356107	0.219494	0.625	1.0625	1.5	16.150796	10.127179	2.035678	-2.080351	2.022893	-2.258042	5.757932	-0.122012	2.269126	2.229819	185.05865	11.639982	9.887564	9.887564	7.787694	6.322462	6.322462	4.321226	4.321226	2.805568	2.805568	1.80706	1.80706	-1.06	4,011.814138	13.006934	8.134006	6.428596	97.170552	10.633577	0	0	11.814359	0	0	9.589074	0	0	0	12.841643	25.683286	25.931156	0	9.589074	11.814359	10.633577	0	51.366573	13.089513	0	0	10.633577	0	0	0	24.903872	9.589074	0	51.366573	0	0	0	58.2	0	9.589074	11.814359	12.841643	51.614443	0	0	0	10.633577	0	0	0	22.648167	5.816427	0	0.335361	0	7.032481	1.500898	0	0.833333	16	2	4	0	1	1	0	0	0	2	2	4	0	0	1	1	1	1.3532	62.9554	0	0	0	0	0	0	0	0	0	0	2	2	0	0	2	0	0	0	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1CCC(=O)NCCCCCC(=O)NCC1
15	10.388603	10.388603	0.200324	-1.197037	0.605032	169.136	162.08	169.037508	64	0.353542	-0.479648	0.479648	0.353542	1.5	2.166667	2.666667	16.371942	10.114671	2.19825	-2.083402	2.063674	-2.240423	6.40327	-0.137864	2.043774	2.823644	279.130963	9.137828	6.097295	6.097295	5.609061	3.314448	3.314448	2.311599	2.311599	1.434164	1.434164	0.854745	0.854745	-1.65	472.111687	8.446618	3.16578	1.68743	68.040304	10.213055	5.711685	6.041841	0	0	11.938611	4.992405	9.589074	0	0	6.07602	12.496842	0	0	19.802129	17.650296	0	4.992405	12.462662	0	12.15204	0	0	0	0	0	33.905191	9.589074	0	6.420822	17.144445	0	0	86.96	17.980451	9.589074	12.132507	0	0	12.15204	0	0	4.992405	10.213055	0	0	24.247714	16.96673	-0.200324	-2.296019	-0.943426	3.058657	0	0	0.285714	12	2	5	0	1	1	0	0	0	3	2	5	2	0	0	0	1	-0.0749	40.2516	2	0	0	0	0	0	0	0	2	2	2	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1C=CC(=NC1C(=O)O)C(=O)O
16	10.633333	10.633333	0.944637	-2.20037	0.267999	192.123	184.059	192.027003	74	0.380058	-0.475146	0.475146	0.380058	1.153846	1.615385	1.923077	16.382653	10.072786	2.323289	-2.111124	1.952514	-2.420625	6.621102	-0.156864	2.122578	4.428907	233.137266	10.593858	6.375407	6.375407	5.91279	3.198862	3.198862	2.193287	2.193287	1.238186	1.238186	0.514287	0.514287	-1.31	507.296251	11.69	4.651378	2.898041	72.225463	20.42611	12.207933	0	5.783245	0	11.75255	9.589074	4.794537	0	0	0	0	0	6.606882	34.809721	17.535795	0	0	12.207933	6.606882	0	0	0	0	0	0	56.77672	14.383612	0	0	0	0	0	132.13	36.35061	14.383612	0	0	0	0	0	0	0	20.42611	0	0	30.966649	33.707025	0	-5.510889	0	-4.051481	-0.944637	0	0.5	13	4	7	0	0	0	0	0	0	6	4	7	5	0	0	0	0	-3.0767	36.7492	1	3	3	0	0	0	0	0	1	1	3	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2	2	0	0	0	0	0	0	0	0	0	0	0	0	C(C(C(C(=O)C(=O)C(=O)O)O)O)O
17	10.30287	10.30287	0.300926	-1.26537	0.522491	154.121	148.073	154.026609	58	0.339119	-0.504241	0.504241	0.339119	1.272727	1.909091	2.363636	16.368989	10.169231	2.106147	-1.988851	2.271197	-1.951758	5.911584	0.069271	1.93918	3.273581	292.49209	8.430721	5.48194	5.48194	5.125898	2.868961	2.868961	1.978458	1.978458	1.245134	1.245134	0.703906	0.703906	-1.71	275.363604	7.397643	2.494363	1.235986	62.340569	15.319582	5.563451	11.499024	0	0	5.969305	0	4.794537	0	0	6.066367	12.132734	0	0	20.114119	5.969305	0	0	0	0	23.762553	11.499024	0	0	11.499024	0	21.288887	0	0	10.357989	18.199101	0	0	77.76	17.468329	4.794537	5.563451	0	0	18.199101	0	0	0	15.319582	0	0	10.30287	26.191759	-0.300926	-2.288611	3.761574	0	0	0	0	11	3	4	0	0	0	1	0	1	3	3	4	1	0	0	0	1	0.796	36.7309	0	0	0	0	1	0	0	2	1	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	1	2	1	0	0	0	0	0	C1=CC(=C(C(=C1)O)O)C(=O)O
18	10.224718	10.224718	0.058519	-0.928016	0.611802	182.175	172.095	182.057909	70	0.30318	-0.504253	0.504253	0.30318	1.307692	2	2.615385	16.365366	10.088221	2.063733	-2.029813	2.282589	-1.969702	5.669699	-0.136472	2.072711	2.769116	319.390782	9.844935	6.896153	6.896153	6.109061	3.826068	3.826068	2.678608	2.678608	1.706491	1.706491	1.021119	1.021119	-1.71	752.394049	9.378574	3.798672	2.365563	75.070453	15.319582	0	11.499024	0	0	5.969305	4.794537	0	0	0	12.132734	18.05064	6.420822	0	20.114119	5.969305	0	0	12.841643	0	23.762553	11.499024	0	0	11.499024	0	21.288887	11.215359	0	11.984273	18.199101	0	0	77.76	5.969305	9.901065	24.340667	5.563451	0	6.066367	12.132734	0	0	10.213055	0	0	10.224718	26.726267	0.446667	-1.380202	4.489912	0.159306	0	0	0.222222	13	3	4	0	0	0	1	0	1	3	3	4	3	0	0	0	1	1.115	45.7284	1	0	0	0	0	0	0	2	1	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	1	2	2	0	0	0	0	0	C1=CC(=C(C(=C1)O)O)CCC(=O)O
19	10.507361	10.507361	0.099537	-2.180556	0.540569	146.142	136.062	146.057909	58	0.343025	-0.478769	0.478769	0.343025	1.5	1.9	1.9	16.411335	9.967589	2.384251	-2.161857	2.100395	-2.440386	6.043844	-0.164107	1.850262	4.551321	147.130751	8.361807	5.918031	5.918031	4.447412	2.916122	2.916122	2.075166	2.075166	1.447893	1.447893	0.550759	0.550759	-0.9	105.464919	9.1	2.788887	1.328862	58.475473	10.213055	0	5.783245	5.601051	0	5.969305	4.794537	4.794537	0	0	6.923737	13.344559	0	0	19.802129	11.75255	0	0	25.869347	0	0	0	0	0	0	0	27.566656	9.589074	0	20.268296	0	0	0	74.6	17.353601	9.589074	6.420822	0	6.923737	6.923737	0	0	0	10.213055	0	0	20.730278	17.357546	-2.180556	-2.217593	0	-0.099537	2.493194	0	0.666667	10	2	4	0	0	0	0	0	0	3	2	4	3	0	0	0	0	-0.1989	33.5576	1	1	0	0	0	0	0	0	1	1	2	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	CCC(C(=O)C)(C(=O)O)O
20	10.276111	10.276111	0.768519	-2.222222	0.492314	132.115	124.051	132.042259	52	0.342735	-0.478777	0.478777	0.342735	1.444444	1.777778	1.777778	16.410799	10.036544	2.345218	-2.114435	2.025422	-2.413312	6.039121	-0.161753	1.650455	4.381729	131.036985	7.654701	5.210924	5.210924	3.886751	2.355462	2.355462	1.933552	1.933552	1.101982	1.101982	0.150588	0.150588	-0.9	54.465006	8.1	2.144233	1.498831	52.110531	10.213055	0	5.783245	5.601051	0	5.969305	4.794537	4.794537	0	0	0	13.847474	0	0	19.802129	11.75255	0	0	19.448525	0	0	0	0	0	0	0	27.566656	9.589074	0	13.847474	0	0	0	74.6	17.353601	9.589074	0	0	13.847474	0	0	0	0	10.213055	0	0	20.267778	16.860741	-2.222222	-2.287037	0	0	1.964074	0	0.6	9	2	4	0	0	0	0	0	0	3	2	4	2	0	0	0	0	-0.589	28.9406	1	1	0	0	0	0	0	0	1	1	2	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	CC(=O)C(C)(C(=O)O)O
21	10.38287	10.38287	0.31753	-1.548195	0.297223	185.135	178.079	185.032422	70	0.35215	-0.47758	0.47758	0.35215	1.153846	1.692308	2	16.373043	10.168347	2.134192	-1.968688	2.010282	-2.163784	6.002158	-0.135254	2.035899	5.11252	302.004763	10.430721	6.428573	6.428573	6.002106	3.085181	3.085181	1.932855	1.932855	1.092446	1.092446	0.526984	0.526984	-2.11	504.90284	10.89	4.704289	3.19114	72.962622	15.946722	11.9832	0	0	0	11.938611	4.794537	9.589074	0	0	0	12.15204	0	5.573105	24.596666	18.224771	0	5.733667	0	0	23.422184	0	5.733667	0	0	0	28.437826	14.383612	0	0	23.422184	0	0	117.69	23.208754	14.383612	0	6.286161	12.15204	0	0	0	0	15.946722	0	0	30.456568	16.783007	3.494887	-3.050047	0	1.982252	0	0	0	13	4	6	0	0	0	0	0	0	4	3	6	4	0	0	0	0	-0.8765	41.689	2	0	0	0	0	0	0	0	2	2	3	1	0	0	0	1	0	0	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(=CC(=C(C(=O)O)N)C(=O)O)C=O
22	11.853704	11.853704	0.00367	-3.100173	0.238174	323.262	306.126	323.107713	126	0.249768	-0.393578	0.393578	0.249768	1.409091	2	2.545455	16.601732	9.926026	2.634897	-2.534241	2.34354	-2.809929	6.006813	-0.432018	2.479573	2.450652	490.627299	16.817473	11.051593	11.051593	10.155826	6.12818	6.12818	4.938114	4.938114	3.592596	3.592596	2.373824	2.373824	-1.42	55,172.974827	16.942124	5.652676	2.244532	122.581104	41.680811	12.207933	24.395072	11.632165	0	0	10.111326	4.992405	0	10.126435	0	0	0	6.606882	40.74168	11.866734	15.443224	10.726072	36.368436	6.606882	0	0	11.050456	0	0	0	100.915631	4.794537	0	0	4.992405	0	0	215.57	54.842052	35.635153	10.126435	0	0	0	0	5.316789	4.992405	10.840195	0	0	15.452222	70.071411	2.195786	-1.386718	-1.758108	-8.297667	-1.026927	0	0.777778	22	10	13	0	2	2	0	0	0	12	9	13	3	0	1	1	2	-5.7573	64.6481	0	5	4	0	0	0	0	0	0	0	1	1	1	3	1	1	4	0	0	0	0	0	1	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	C(C(C(C1(C(N(C2C(N1O)C(=O)NC(=N2)N)O)O)O)O)O)O
23	11.657917	11.657917	0.225057	-1.698009	0.275529	289.248	274.128	289.102233	112	0.299625	-0.39358	0.39358	0.299625	1.45	2.1	2.7	16.539147	10.017973	2.406227	-2.389449	2.284048	-2.589124	5.675015	-0.059549	2.41291	2.407847	550.119936	15.02458	10.132602	10.132602	9.36228	5.659566	5.659566	4.31962	4.31962	2.980244	2.980244	1.914941	1.914941	-1.92	25,350.034972	14.4883	5.222412	2.27632	111.425894	36.460544	23.93716	12.045764	5.948339	5.559267	0	10.00179	5.063218	4.983979	0	0	0	0	6.606882	25.633363	17.453588	9.967957	0	24.477675	22.720556	10.353804	0	21.672941	17.453588	0	0	66.685876	0	0	0	4.794537	0	0	188.19	36.643824	25.321372	22.516806	0	0	0	0	0	15.284746	10.840195	0	0	17.432356	50.306823	4.261861	-0.492473	-1.332246	-4.913124	-0.763197	0	0.555556	20	9	11	0	1	1	0	1	1	10	8	11	3	0	0	0	2	-3.6257	66.0525	0	4	4	1	0	2	1	0	0	0	0	0	0	2	2	1	1	0	1	0	0	0	0	3	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(C(C(C1C(N(C2=C(N1)C(=O)N=C(N2)N)O)O)O)O)O
24	11.634506	11.634506	0.241626	-1.84713	0.383016	269.217	258.129	269.076018	102	0.254705	-0.370418	0.370418	0.254705	1.421053	2.052632	2.631579	16.540726	10.048737	2.458223	-2.366017	2.200829	-2.63039	6.653043	-0.205446	2.33043	2.448627	527.093369	14.317473	9.770214	9.770214	8.824275	5.249939	5.249939	4.015371	4.015371	2.670416	2.670416	1.752763	1.752763	-2.17	14,348.460439	13.2661	4.495074	2.115693	106.114429	16.047448	5.711685	24.395072	11.56649	5.90718	0	24.692805	4.992405	0	5.063218	0	0	6.923737	0	24.697392	29.144909	10.380006	15.718477	25.359255	0	0	0	11.050456	0	0	0	62.957425	14.383612	0	6.923737	9.984809	0	0	157.68	41.620872	24.697392	11.022772	0	6.923737	0	0	0	15.301598	5.733667	0	0	41.554261	21.83634	4.702412	-2.893005	-1.264815	-3.090409	0.98855	0	0.444444	19	5	10	0	2	2	0	0	0	9	4	10	2	0	0	0	2	-3.2521	60.0964	0	1	1	0	0	0	0	0	0	0	3	3	2	3	1	1	2	0	0	0	0	0	1	0	0	0	1	0	0	0	1	0	0	2	2	0	0	0	0	0	0	0	0	0	0	0	0	CC(=O)C(=O)C1=NC2C(N=C(NC2=O)N)N(C1O)O
25	11.85347	11.85347	0.009312	-5.814079	0.143113	527.169	511.041	526.985575	182	0.489543	-0.38757	0.489543	0.38757	1.125	1.71875	2.28125	31.298091	10.064489	2.420545	-2.314782	2.658198	-2.509429	7.661529	0.008743	2.591503	2.149332	1,100.502305	24.6459	15.135236	17.818518	14.42294	7.711829	12.233016	5.778256	10.198227	3.353394	7.156014	2.154024	5.189715	-1.6	2,860,537.611774	26.65072	9.335185	6.702877	175.143524	45.610875	17.919618	17.73315	5.948339	0	29.027358	14.525537	23.750767	13.605241	0	0	0	0	6.606882	66.940636	46.633365	9.967957	4.992405	18.435834	17.403767	10.353804	0	16.356152	17.453588	0	23.468091	80.82284	26.840155	0	0	9.786942	0	0	328.11	77.235348	43.909929	5.063218	0	0	0	0	0	28.105372	20.413902	44.452762	0	56.146119	40.031785	2.69679	-0.954688	0	-6.697079	-1.369816	-17.055874	0.444444	32	11	20	0	1	1	0	1	1	15	10	23	9	0	0	0	2	-2.9827	98.4677	0	3	3	1	0	2	1	0	0	0	0	0	1	3	1	1	1	0	1	0	0	0	0	2	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3	1	0	0	0	C(C(C(C1=NC2=C(NC(=NC2=O)N)N(C1O)O)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
26	10.000394	10.000394	0.400463	-1.277742	0.38034	157.125	150.069	157.037508	60	0.351237	-0.478074	0.478074	0.351237	1.272727	1.818182	2.181818	16.368957	10.358414	1.96222	-1.864503	1.840678	-2.084614	5.860558	-0.132875	1.860992	4.125027	228.736782	8.853371	5.520325	5.520325	5.036581	2.638154	2.638154	1.624515	1.624515	0.761536	0.761536	0.305386	0.305386	-1.78	182.377185	9.22	4.102461	4.706618	62.436158	15.946722	5.697039	0	0	0	11.938611	0	9.589074	0	0	6.07602	6.07602	6.07602	0	19.802129	11.938611	0	5.733667	0	0	23.9251	0	5.733667	0	0	0	22.151665	9.589074	0	0	23.9251	0	0	100.62	17.63565	9.589074	0	0	18.22806	0	0	0	0	15.946722	0	0	19.846736	16.233289	4.519626	-2.431039	0	2.831389	0	0	0	11	4	5	0	0	0	0	0	0	3	3	5	3	0	0	0	0	-0.4456	36.682	2	0	0	0	0	0	0	0	2	2	2	0	0	0	0	1	0	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(=CC(=O)O)C=C(C(=O)O)N
27	9.574074	9.574074	0.168981	-1.361111	0.33235	103.077	98.037	103.026943	40	0.32743	-0.479758	0.479758	0.32743	1.857143	2.285714	2.285714	16.368293	10.368072	2.062282	-1.887626	1.654976	-2.305915	5.897902	-0.139405	1.645711	3.551714	90.180809	5.861807	3.495761	3.495761	3.180739	1.618775	1.618775	1.000104	1.000104	0.431763	0.431763	0.058207	0.058207	-0.9	27.977093	6.1	2.303977	1.884314	39.926304	15.634732	6.286161	6.041841	0	0	5.969305	4.794537	0	0	0	0	0	0	0	14.695602	12.255466	0	5.733667	6.041841	0	0	0	5.733667	0	0	0	23.403834	9.589074	0	0	0	0	0	80.39	12.011146	9.589074	6.286161	0	0	0	0	0	5.733667	5.106527	0	0	19.014537	7.825741	4.648148	-1.296296	-1.361111	0.168981	0	0	0.333333	7	3	4	0	0	0	0	0	0	3	2	4	2	0	0	0	0	-1.4028	21.6752	1	0	0	0	0	0	0	0	1	1	2	1	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(=O)C(C(=O)O)N
28	9.977967	9.977967	0.293426	-1.198566	0.320089	141.126	134.07	141.042593	54	0.351237	-0.476581	0.476581	0.351237	1.4	2	2.4	16.366809	10.366353	1.954277	-1.859179	1.827143	-2.083381	5.854254	-0.13225	1.880413	4.037605	193.16961	7.983128	5.150462	5.150462	4.680739	2.490783	2.490783	1.448144	1.448144	0.712413	0.712413	0.275873	0.275873	-1.58	133.509325	8.42	4.313698	3.425514	57.641924	10.840195	11.9832	0	0	0	5.969305	4.794537	4.794537	0	0	6.07602	12.15204	0	0	14.695602	12.255466	0	5.733667	0	0	23.9251	0	5.733667	0	0	0	17.361993	9.589074	0	0	23.9251	0	0	80.39	5.969305	9.589074	5.697039	6.286161	12.15204	6.07602	0	0	0	10.840195	0	0	19.629863	8.165822	4.65822	-1.198566	0	4.077993	0	0	0	10	3	4	0	0	0	0	0	0	3	2	4	3	0	0	0	0	-0.3313	35.1102	1	0	0	0	0	0	0	0	1	1	2	1	0	0	0	1	0	0	0	1	0	3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(=CC=O)C=C(C(=O)O)N
29	10.167958	10.167958	0.737415	-4.652359	0.342838	216.126	203.022	216.039889	80	0.469171	-0.393287	0.469171	0.393287	1.538462	2	2.307692	31.204461	10.016536	2.311667	-2.25841	2.35701	-2.447142	7.458287	-0.106915	1.983283	4.019549	197.059583	10.698671	6.991342	7.885769	5.688487	3.402334	4.932631	2.817428	4.05678	1.438561	1.923982	0.452598	0.787992	-0.01	355.00762	12.99	4.47458	5.325335	74.833344	25.106405	11.705017	0	0	0	7.822697	4.523747	4.565048	0	0	0	6.923737	0	13.213764	34.195201	7.822697	0	0	18.628754	13.213764	0	0	0	0	0	7.822697	50.025187	9.088795	0	6.923737	0	0	0	127.45	32.741478	4.565048	0	0	6.923737	0	0	0	4.523747	25.106405	14.092796	0	16.477217	26.751812	-1.838125	0	0	-1.564699	-0.377752	-4.652359	1	13	5	7	0	0	0	0	0	0	5	5	8	5	0	0	0	0	-1.8001	41.7125	0	3	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	CC(CO)(C(COP(=O)(O)O)O)O
30	10.186228	10.186228	0.630833	-1.622649	0.240769	186.119	180.071	186.016438	70	0.342625	-0.478074	0.478074	0.342625	0.923077	1.384615	1.692308	16.388154	10.224495	2.13465	-1.901242	1.946645	-2.101512	6.122311	-0.139949	1.953588	4.657596	282.104628	10.430721	6.298436	6.298436	5.947265	3.02721	3.02721	1.888001	1.888001	0.96251	0.96251	0.460708	0.460708	-2.11	445.417981	10.89	4.704289	4.354984	72.416965	15.319582	5.573105	0	0	0	17.907916	0	14.383612	0	0	6.07602	6.07602	6.07602	0	29.703194	17.907916	0	0	0	0	23.801165	0	0	0	0	0	33.227498	14.383612	0	0	23.801165	0	0	111.9	23.48102	14.383612	0	12.15204	6.07602	0	0	0	0	15.319582	0	0	30.282041	24.649575	-0.891204	-4.53106	0	2.157315	0	0	0	13	3	6	0	0	0	0	0	0	3	3	6	4	0	0	0	0	-0.2772	40.1304	3	0	0	0	0	0	0	0	3	3	3	0	0	0	0	0	0	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(=CC(=O)O)C=C(C(=O)O)C(=O)O
31	9.041667	9.041667	0.111111	0.111111	0.328271	78.498	75.474	77.987242	24	0.134231	-0.302058	0.302058	0.134231	2	2.25	2.25	35.495662	10.940929	1.550979	-1.486242	1.572395	-1.625873	6.23643	-0.105375	1.370951	2.296835	20	3.414214	2.07067	2.826599	1.914214	0.911212	1.445734	0.32097	0.629577	0.062994	0.188982	0	0	-0.04	6.854753	3.96	2.96	1.96	29.568981	4.794537	6.286161	0	0	0	0	0	0	0	11.60094	0	0	0	5.880003	4.794537	17.8871	0	0	0	5.880003	0	0	0	0	0	11.60094	12.166164	4.794537	0	0	0	0	0	17.07	0	0	5.880003	6.286161	0	0	0	0	0	16.395477	0	4.817901	9.041667	0	0	0.111111	0	0.640432	0	0	0.5	4	0	1	0	0	0	0	0	0	1	0	2	1	0	0	0	0	0.4241	16.784	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(C=O)Cl
32	7.743056	7.743056	0.084877	0.084877	0.446898	80.514	75.474	80.002892	26	0.05663	-0.395138	0.395138	0.05663	1.75	2	2	35.495662	10.890006	1.595075	-1.667152	1.628245	-1.756988	6.174545	0.321105	1.370951	1.974745	8	3.414214	2.239392	2.995321	1.914214	1.083489	1.618011	0.412589	0.790554	0.084515	0.253546	0	0	0.25	6.854753	4.25	3.25	2.25	30.201693	5.106527	0	0	0	0	0	0	0	0	11.60094	0	0	5.880003	6.606882	5.106527	11.60094	0	0	0	12.486885	0	0	0	0	0	11.60094	17.593413	0	0	0	0	0	0	20.23	0	0	6.606882	5.880003	0	0	0	0	0	16.707467	0	4.935957	0	7.743056	0	0.347222	0	0	0.084877	0	1	4	1	1	0	0	0	0	0	0	1	1	2	1	0	0	0	0	0.2175	17.8058	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(CCl)O
33	10.453765	10.453765	0.419846	-1.469329	0.491947	176.555	171.515	175.987636	60	0.332088	-0.481076	0.481076	0.332088	1.818182	2.454545	2.818182	35.495843	10.231509	2.350726	-2.145069	2.275835	-2.237923	6.26504	-0.146028	2.084808	2.634899	234.736782	8.483128	5.41173	6.167659	5.017456	2.846876	3.22484	2.11115	2.750933	1.130837	1.467607	0.728969	0.982319	-1.03	252.261744	8.070301	2.542526	1.944529	67.402617	9.84339	6.420822	0	5.060233	0	11.938611	4.794537	4.794537	0	0	11.60094	6.07602	6.07602	0	19.432465	23.53955	0	0	11.481054	0	12.15204	0	0	0	0	11.60094	22.105371	14.325937	0	6.420822	12.15204	0	0	63.6	23.419665	9.589074	0	0	6.07602	6.07602	0	0	4.736863	16.707467	4.494182	5.549815	20.611288	6.846397	0	-1.721667	0	1.914429	0	0	0.333333	11	1	4	0	1	1	0	0	0	3	1	5	2	0	0	0	1	0.5092	36.0688	1	0	0	0	0	0	0	0	1	1	2	1	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	1	1	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	C1=CC(OC1=O)(CC(=O)O)Cl
34	10.463519	10.463519	0.408704	-1.831019	0.550463	176.168	164.072	176.068473	70	0.332943	-0.480935	0.480935	0.332943	1.083333	1.5	1.583333	16.405713	9.903357	2.337172	-2.17987	2.153103	-2.37473	5.811922	-0.161073	1.846047	4.512146	186.235757	9.886751	6.890188	6.890188	5.374785	3.512378	3.512378	2.891113	2.891113	1.596564	1.596564	0.938393	0.938393	-1.1	243.678177	10.9	4.058687	2.50191	69.634649	15.319582	0	6.103966	0	0	11.938611	4.794537	4.794537	0	0	13.847474	5.917906	0	5.917906	24.908657	11.938611	0	11.835812	19.951441	0	0	0	0	0	0	0	33.362159	9.589074	11.835812	13.847474	0	0	0	94.83	29.878389	9.589074	0	0	0	0	13.847474	0	0	15.319582	0	0	20.699815	25.823148	0	-4.451759	0	-1.831019	3.093148	0	0.714286	12	3	5	0	0	0	0	0	0	3	3	5	4	0	0	0	0	-0.2113	39.6064	2	1	1	0	0	0	0	0	2	2	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC(C)C(C(C(=O)O)O)C(=O)O
35	10.421334	10.421334	0.697361	-1.667417	0.353194	178.14	168.06	178.047738	70	0.371757	-0.4755	0.4755	0.371757	1.166667	1.666667	2	16.378446	10.092681	2.218521	-2.122945	1.986978	-2.326562	6.322663	-0.150518	2.021137	3.915848	176.877124	9.723615	6.174265	6.174265	5.48527	3.217864	3.217864	2.249723	2.249723	1.26428	1.26428	0.534974	0.534974	-0.98	313.276245	11.02	4.809045	3.42242	68.063941	20.42611	6.103966	0	5.783245	0	5.969305	4.794537	4.794537	0	0	0	0	6.420822	12.710848	30.015184	11.75255	0	0	18.628754	6.606882	0	0	0	0	0	0	50.993475	9.589074	0	6.420822	0	0	0	115.06	36.988187	9.589074	0	0	0	0	0	0	0	20.42611	0	0	20.362251	33.923322	0	-2.866491	0	-3.704861	-0.714221	0	0.666667	12	4	6	0	0	0	0	0	0	5	4	6	5	0	0	0	0	-2.2557	36.3592	1	3	3	0	0	0	0	0	1	1	2	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	C(C(C(CO)O)O)C(=O)C(=O)O
36	10.636065	10.636065	0.446296	-1.50088	0.5339	146.142	136.062	146.057909	58	0.372333	-0.475484	0.475484	0.372333	1.4	1.8	1.9	16.376492	9.892741	2.313516	-2.152479	2.139328	-2.335369	6.342166	-0.153929	1.860816	4.334994	159.130751	8.361807	5.918031	5.918031	4.414719	2.801636	2.801636	2.676274	2.676274	1.204209	1.204209	0.361282	0.361282	-0.9	102.344884	9.1	2.788887	1.80446	58.475473	10.213055	0	0	5.783245	0	5.969305	4.794537	4.794537	0	0	13.847474	0	0	12.021872	19.802129	11.75255	0	5.41499	13.847474	6.606882	0	0	0	0	0	0	28.572487	9.589074	5.41499	13.847474	0	0	0	74.6	23.774423	9.589074	0	0	0	13.847474	0	0	0	10.213055	0	0	20.680255	16.717245	-1.16088	-2.463843	0	0	2.310556	0	0.666667	10	2	4	0	0	0	0	0	0	3	2	4	3	0	0	0	0	-0.3414	33.5096	1	1	1	0	0	0	0	0	1	1	2	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	CC(C)(CO)C(=O)C(=O)O
37	10.752315	10.752315	0.226852	-0.694444	0.343981	128.127	120.063	128.047344	50	0.374849	-0.458882	0.458882	0.374849	1.444444	2	2.111111	16.546523	9.916842	2.411866	-2.066528	2.228236	-2.2267	6.367173	-0.14709	1.96506	2.862225	169.141786	7.068914	5.431852	5.431852	4.038511	2.754601	2.754601	2.78914	2.78914	1.364184	1.364184	0.653356	0.653356	-0.86	98.25302	6.26285	1.558993	0.822949	52.99472	4.736863	6.606882	0	5.783245	0	5.969305	4.794537	4.794537	0	0	0	13.847474	0	5.41499	14.325937	11.75255	0	5.41499	13.847474	6.606882	0	0	0	0	0	0	18.359432	14.325937	5.41499	13.847474	0	0	0	43.37	17.167541	9.589074	6.606882	0	0	0	13.847474	0	4.736863	0	4.491898	0	21.170255	0	-0.586227	-1.108796	0	0	3.616204	0	0.666667	9	0	3	0	1	1	0	0	0	3	0	3	0	0	1	1	1	0.1385	29.747	0	0	0	0	0	0	0	0	0	0	2	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	0	CC1(COC(=O)C1=O)C
38	9.10912	9.10912	0.016204	-1.107963	0.353173	164.157	152.061	164.068473	66	0.157226	-0.393567	0.393567	0.157226	1.272727	1.909091	2.454545	16.625242	10.022506	2.346801	-2.331797	2.175576	-2.492443	4.809579	-0.23897	1.964324	2.512107	128.14105	8.430721	5.920717	5.920717	5.147066	3.45364	3.45364	2.605401	2.605401	1.730089	1.730089	1.082639	1.082639	-0.2	278.933985	8.892593	3.464719	1.881808	63.848611	25.162973	12.207933	6.290027	0	0	0	0	0	0	0	0	0	6.420822	12.710848	25.162973	0	0	0	31.022748	6.606882	0	0	0	0	0	0	51.634917	4.736863	0	6.420822	0	0	0	90.15	31.208808	0	6.420822	0	0	0	0	0	0	25.162973	4.713657	0	0	35.641852	0	0	0	-4.114722	-0.407454	0	1	11	4	5	0	1	1	0	0	0	5	4	5	1	0	1	1	1	-2.1922	34.5962	0	4	4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1C(C(C(OC1O)CO)O)O

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