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Leif7
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119-Mio-SMILES-with-descriptors

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train · 1,000k rows

MaxAbsEStateIndex float64	MaxEStateIndex float64	MinAbsEStateIndex float64	MinEStateIndex float64	qed float64	SPS 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_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	NumAmideBonds int64	NumAromaticCarbocycles int64	NumAromaticHeterocycles int64	NumAromaticRings int64	NumAtomStereoCenters int64	NumHAcceptors int64	NumHDonors int64	NumHeteroatoms int64	NumHeterocycles int64	NumRotatableBonds int64	NumSaturatedCarbocycles int64	NumSaturatedHeterocycles int64	NumSaturatedRings int64	NumSpiroAtoms int64	NumUnspecifiedAtomStereoCenters int64	Phi float64	RingCount int64	MolLogP float64	MolMR float64	fr_Al_COO int64	fr_Al_OH int64	fr_Al_OH_noTert int64	fr_ArN int64	fr_Ar_N int64	fr_Ar_OH int64	fr_COO int64	fr_COO2 int64	fr_C_O int64	fr_C_O_noCOO int64	fr_HOCCN int64	fr_NH0 int64	fr_NH1 int64	fr_NH2 int64	fr_Ndealkylation1 int64	fr_Ndealkylation2 int64	fr_aldehyde int64	fr_alkyl_halide int64	fr_amide int64	fr_aniline int64	fr_aryl_methyl int64	fr_benzene int64	fr_bicyclic int64	fr_epoxide int64	fr_ester int64	fr_ether int64	fr_furan int64	fr_halogen int64	fr_imidazole int64	fr_ketone int64	fr_ketone_Topliss int64	fr_lactone int64	fr_methoxy int64	fr_morpholine int64	fr_para_hydroxylation int64	fr_phenol int64	fr_phenol_noOrthoHbond int64	fr_piperdine int64	fr_priamide int64	fr_pyridine int64	fr_sulfide int64	fr_term_acetylene int64	fr_thiophene int64	SMILES string
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11.447399	11.447399	0.093244	0.093244	0.761513	10.4375	238.356	220.212	238.113984	88	0.229909	-0.35409	0.35409	0.229909	1.3125	2	2.625	32.166535	10.370605	2.01255	-2.09633	2.154275	-2.318506	7.995526	-0.118076	2.271827	2.156229	314.054616	11.803119	9.771782	10.588278	7.681541	5.275369	6.260967	3.754957	4.803711	1.994321	3.006346	1.13556	1.884968	-1	3,862.105875	13.066667	7.302469	5.777778	101.215384	10.216698	0	0	5.90718	0	0	4.794537	0	11.761885	18.199101	26.228078	17.984996	5.752854	4.794537	17.669065	10.216698	0	4.895483	32.93771	30.331835	0	5.316789	0	0	11.761885	43.7448	4.794537	0	0	35.227319	0	0	32.34	0	4.794537	5.90718	12.29761	11.44024	0	11.761885	49.327089	5.316789	0	0	1.561714	14.623518	2.882804	0	0.576817	9.953682	0	1.586237	3.981895	0.416667	16	1	3	0	0	0	1	1	0	1	0	3	1	4	0	6	0	0	0	0	0	5.963683	1	1.4565	68.7297	0	0	0	0	0	0	0	0	1	1	0	1	1	0	1	0	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	CN(C)CCNC(=O)CSC1=CC=CC=C1
11.624058	11.624058	0	0	0.749421	10.052632	302.871	279.687	302.121962	108	0.229909	-0.35409	0.35409	0.229909	1.210526	1.842105	2.421053	35.453001	10.370578	2.031296	-2.173569	2.154587	-2.35016	7.995528	-0.118106	2.423665	0.000003	344.559018	13.217332	11.594244	13.227237	8.75755	6.427611	7.413209	3.978563	5.027318	2.757762	3.769787	1.609901	2.359309	-0.71	11,943.820668	18.29	11.14482	8.135604	126.098361	10.216698	0	0	5.90718	0	0	4.794537	0	24.168918	32.046576	25.222247	17.984996	5.752854	4.794537	30.076098	10.216698	0	18.742958	31.931879	30.331835	0	5.316789	0	0	24.168918	42.738969	4.794537	0	13.847474	35.227319	0	0	32.34	0	4.794537	18.314213	5.752854	31.074509	0	11.761885	30.331835	24.064173	0	0	1.573224	15.055855	2.950582	0	0.595772	9.997155	0	7.994078	0	0.5	19	1	3	0	0	0	1	1	0	1	0	3	1	5	0	8	0	0	0	0	0	10.728356	1	2.6585	85.2117	0	0	0	0	0	0	0	0	1	1	0	1	1	0	1	0	0	0	1	0	0	1	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	CCN(CC)CCNC(=O)CSC1=CC=CC=C1.Cl
11.624058	11.624058	0.107416	0.107416	0.732439	10.611111	266.41	244.234	266.145284	100	0.229909	-0.35409	0.35409	0.229909	1.222222	1.888889	2.5	32.166536	10.370578	2.03129	-2.173569	2.154581	-2.35016	7.995527	-0.118106	2.423665	2.143723	338.907045	13.217332	11.185995	12.002492	8.75755	6.427611	7.413209	3.978563	5.027318	2.757762	3.769787	1.609901	2.359309	-1	11,943.820668	15.058824	9	6.07438	113.945268	10.216698	0	0	5.90718	0	0	4.794537	0	11.761885	32.046576	25.222247	17.984996	5.752854	4.794537	17.669065	10.216698	0	18.742958	31.931879	30.331835	0	5.316789	0	0	11.761885	42.738969	4.794537	0	13.847474	35.227319	0	0	32.34	0	4.794537	5.90718	5.752854	31.074509	0	11.761885	30.331835	24.064173	0	0	1.573224	15.055855	2.950582	0	0.595772	9.997155	0	7.994078	0	0.5	18	1	3	0	0	0	1	1	0	1	0	3	1	4	0	8	0	0	0	0	0	7.529412	1	2.2367	77.9637	0	0	0	0	0	0	0	0	1	1	0	1	1	0	1	0	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	CCN(CC)CCNC(=O)CSC1=CC=CC=C1
11.403225	11.403225	0	-0.155162	0.594699	10	289.828	269.668	289.090328	102	0.315809	-0.463695	0.463695	0.315809	1.277778	1.888889	2.444444	35.453001	10.24027	2.037378	-2.092552	2.17592	-2.202661	7.995376	-0.140167	2.276558	0.000003	354.513806	12.673362	11.010928	12.643921	8.075387	5.575298	6.560897	4.125474	5.174229	2.17922	3.164759	1.160473	1.856857	-0.71	5,491.057566	17.29	9.250644	7.584166	119.297102	9.636773	6.606882	0	0	0	5.969305	4.794537	0	24.168918	17.696186	33.151815	11.44024	5.752854	9.5314	30.138223	4.89991	0	11.819221	32.999836	29.82892	0	0	0	0	24.168918	43.869051	9.5314	6.923737	5.563451	29.160952	0	0	29.54	0	4.794537	18.376338	12.359736	11.44024	17.325336	0	50.184459	0	4.736863	5.096861	1.507918	14.487098	0	1.224916	0.216355	8.124624	0	3.269036	3.906525	0.461538	18	0	3	0	0	0	0	1	0	1	0	4	0	5	0	6	0	0	0	0	0	8.885757	1	2.61372	78.664	0	0	0	0	0	0	0	0	1	1	0	1	0	0	1	0	0	0	0	0	1	1	0	0	1	1	0	1	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	CC1=CC=C(C=C1)SCC(=O)OCCN(C)C.Cl
11.403225	11.403225	0.155162	-0.155162	0.573984	10.588235	253.367	234.215	253.11365	94	0.315809	-0.463695	0.463695	0.315809	1.294118	1.941176	2.529412	32.166536	10.24027	2.037372	-2.092552	2.175913	-2.202661	7.995375	-0.140167	2.276558	2.212951	348.942024	12.673362	10.60268	11.419176	8.075387	5.575298	6.560897	4.125474	5.174229	2.17922	3.164759	1.160473	1.856857	-1	5,491.057566	14.0625	7.35	6.3375	107.144009	9.636773	6.606882	0	0	0	5.969305	4.794537	0	11.761885	17.696186	33.151815	11.44024	5.752854	9.5314	17.73119	4.89991	0	11.819221	32.999836	29.82892	0	0	0	0	11.761885	43.869051	9.5314	6.923737	5.563451	29.160952	0	0	29.54	0	4.794537	5.969305	12.359736	11.44024	17.325336	0	50.184459	0	4.736863	5.096861	1.507918	14.487098	0	1.224916	0.216355	8.124624	0	3.269036	3.906525	0.461538	17	0	3	0	0	0	0	1	0	1	0	4	0	4	0	6	0	0	0	0	0	6.079963	1	2.19192	71.416	0	0	0	0	0	0	0	0	1	1	0	1	0	0	1	0	0	0	0	0	1	1	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	CC1=CC=C(C=C1)SCC(=O)OCCN(C)C
11.579883	11.579883	0	-0.14099	0.542755	10.2	317.882	293.69	317.121628	114	0.315809	-0.463695	0.463695	0.315809	1.2	1.8	2.35	35.453001	10.24027	2.052838	-2.168773	2.17634	-2.27681	7.995378	-0.140326	2.428401	0.000004	379.964833	14.087576	12.425142	14.058135	9.151397	6.72754	7.713139	4.349081	5.397835	2.942661	3.9282	1.646833	2.343217	-0.71	16,979.38134	19.29	11.004835	7.776463	132.026986	9.636773	6.606882	0	0	0	5.969305	4.794537	0	24.168918	31.54366	32.145984	11.44024	5.752854	9.5314	30.138223	4.89991	0	25.666695	31.994005	29.82892	0	0	0	0	24.168918	42.86322	9.5314	6.923737	19.410926	29.160952	0	0	29.54	0	4.794537	18.376338	12.359736	24.529753	17.325336	0	24.265468	25.671121	4.736863	5.220194	1.519428	14.919436	0	1.227916	0.235311	8.161153	0	9.549896	0	0.533333	20	0	3	0	0	0	0	1	0	1	0	4	0	5	0	8	0	0	0	0	0	10.614164	1	3.39392	87.898	0	0	0	0	0	0	0	0	1	1	0	1	0	0	1	0	0	0	0	0	1	1	0	0	1	1	0	1	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	CCN(CC)CCOC(=O)CSC1=CC=C(C=C1)C.Cl
11.579883	11.579883	0.14099	-0.14099	0.541059	10.736842	281.421	258.237	281.14495	106	0.315809	-0.463695	0.463695	0.315809	1.210526	1.842105	2.421053	32.166536	10.24027	2.052831	-2.168773	2.176333	-2.27681	7.995376	-0.140325	2.428401	2.189751	374.236893	14.087576	12.016893	12.83339	9.151397	6.72754	7.713139	4.349081	5.397835	2.942661	3.9282	1.646833	2.343217	-1	16,979.38134	16.055556	8.991736	6.640625	119.873893	9.636773	6.606882	0	0	0	5.969305	4.794537	0	11.761885	31.54366	32.145984	11.44024	5.752854	9.5314	17.73119	4.89991	0	25.666695	31.994005	29.82892	0	0	0	0	11.761885	42.86322	9.5314	6.923737	19.410926	29.160952	0	0	29.54	0	4.794537	5.969305	12.359736	24.529753	17.325336	0	24.265468	25.671121	4.736863	5.220194	1.519428	14.919436	0	1.227916	0.235311	8.161153	0	9.549896	0	0.533333	19	0	3	0	0	0	0	1	0	1	0	4	0	4	0	8	0	0	0	0	0	7.598279	1	2.97212	80.65	0	0	0	0	0	0	0	0	1	1	0	1	0	0	1	0	0	0	0	0	1	1	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	CCN(CC)CCOC(=O)CSC1=CC=C(C=C1)C
11.663409	11.663409	0	-0.117977	0.589534	15.285714	329.893	305.701	329.121628	118	0.315809	-0.463695	0.463695	0.315809	1.190476	1.857143	2.52381	35.453001	10.134481	2.104214	-2.253899	2.178052	-2.328091	7.995379	-0.140406	2.477144	0.000002	418.790082	14.208896	12.546462	14.179455	9.737183	7.313327	8.298925	5.224499	6.273254	3.496917	4.482456	2.290006	2.98639	-0.71	41,219.679321	18.339285	10.089322	7.205371	137.386097	4.736863	6.606882	0	0	0	5.969305	9.694447	0	24.168918	24.117007	44.987627	11.44024	5.752854	9.5314	30.138223	4.89991	0	31.081686	31.994005	29.82892	0	0	0	0	24.168918	42.86322	9.5314	6.923737	24.825916	29.160952	0	0	29.54	0	4.794537	18.376338	12.359736	24.529753	36.587801	0	12.132734	23.956381	4.736863	5.288789	1.535107	15.1567	0	1.234683	0.273948	8.204432	3.886827	5.752847	0	0.5625	21	0	3	0	1	1	0	1	0	1	0	4	0	5	1	6	0	1	1	0	0	8.810998	2	3.53802	90.401	0	0	0	0	0	0	0	0	1	1	0	1	0	0	0	1	0	0	0	0	1	1	0	0	1	1	0	1	0	0	0	0	0	0	0	0	0	1	0	0	1	0	0	CC1=CC=C(C=C1)SCC(=O)OCCN2CCCCC2.Cl
11.663409	11.663409	0.117977	-0.117977	0.595217	16.05	293.432	270.248	293.14495	110	0.315809	-0.463695	0.463695	0.315809	1.2	1.9	2.6	32.166536	10.134481	2.104207	-2.253899	2.178044	-2.328091	7.995377	-0.140405	2.477144	1.587682	412.989978	14.208896	12.138214	12.95471	9.737183	7.313327	8.298925	5.224499	6.273254	3.496917	4.482456	2.290006	2.98639	-1	41,219.679321	15.39	8.3232	5.55102	125.233004	4.736863	6.606882	0	0	0	5.969305	9.694447	0	11.761885	24.117007	44.987627	11.44024	5.752854	9.5314	17.73119	4.89991	0	31.081686	31.994005	29.82892	0	0	0	0	11.761885	42.86322	9.5314	6.923737	24.825916	29.160952	0	0	29.54	0	4.794537	5.969305	12.359736	24.529753	36.587801	0	12.132734	23.956381	4.736863	5.288789	1.535107	15.1567	0	1.234683	0.273948	8.204432	3.886827	5.752847	0	0.5625	20	0	3	0	1	1	0	1	0	1	0	4	0	4	1	6	0	1	1	0	0	6.404702	2	3.11622	83.153	0	0	0	0	0	0	0	0	1	1	0	1	0	0	0	1	0	0	0	0	1	1	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	1	0	0	1	0	0	CC1=CC=C(C=C1)SCC(=O)OCCN2CCCCC2
11.638718	11.638718	0	-0.149227	0.590916	15.285714	331.865	309.689	331.100892	118	0.315809	-0.463695	0.463695	0.315809	1.285714	1.952381	2.619048	35.453001	10.24027	2.106513	-2.255768	2.176784	-2.381512	7.995378	-0.140603	2.477144	0.000002	421.431836	14.208896	12.247604	13.880597	9.737183	6.890677	7.876275	4.776211	5.824966	3.151939	4.137478	1.931769	2.628153	-0.75	41,219.679321	18.299383	10.056195	7.177481	136.134701	9.473726	6.606882	0	0	0	5.969305	9.694447	0	24.168918	17.696186	19.056471	24.529753	18.966618	14.268263	30.138223	4.89991	0	11.819221	45.207769	29.82892	0	0	0	0	24.168918	56.076984	14.268263	6.923737	5.563451	29.160952	0	0	38.77	0	4.794537	18.376338	12.359736	37.743517	17.325336	0	31.189205	4.89991	9.473726	10.518273	1.515107	14.99048	0	1.224479	0.218007	8.152986	0	6.714002	0	0.533333	21	0	4	0	1	1	0	1	0	1	0	5	0	6	1	6	0	1	1	0	0	8.76296	2	2.38432	87.369	0	0	0	0	0	0	0	0	1	1	0	1	0	0	0	0	0	0	0	0	1	1	0	0	1	2	0	1	0	0	0	0	0	1	0	0	0	0	0	0	1	0	0	CC1=CC=C(C=C1)SCC(=O)OCCN2CCOCC2.Cl
11.638718	11.638718	0.149227	-0.149227	0.592424	16.05	295.404	274.236	295.124215	110	0.315809	-0.463695	0.463695	0.315809	1.3	2	2.7	32.166536	10.24027	2.106507	-2.255768	2.176777	-2.381512	7.995377	-0.140603	2.477144	1.587682	415.631732	14.208896	11.839355	12.655852	9.737183	6.890677	7.876275	4.776211	5.824966	3.151939	4.137478	1.931769	2.628153	-1.04	41,219.679321	15.350761	8.292183	5.526082	123.981607	9.473726	6.606882	0	0	0	5.969305	9.694447	0	11.761885	17.696186	19.056471	24.529753	18.966618	14.268263	17.73119	4.89991	0	11.819221	45.207769	29.82892	0	0	0	0	11.761885	56.076984	14.268263	6.923737	5.563451	29.160952	0	0	38.77	0	4.794537	5.969305	12.359736	37.743517	17.325336	0	31.189205	4.89991	9.473726	10.518273	1.515107	14.99048	0	1.224479	0.218007	8.152986	0	6.714002	0	0.533333	20	0	4	0	1	1	0	1	0	1	0	5	0	5	1	6	0	1	1	0	0	6.364566	2	1.96252	80.121	0	0	0	0	0	0	0	0	1	1	0	1	0	0	0	0	0	0	0	0	1	1	0	0	1	2	0	0	0	0	0	0	0	1	0	0	0	0	0	0	1	0	0	CC1=CC=C(C=C1)SCC(=O)OCCN2CCOCC2
11.637346	11.637346	0	-0.150963	0.57521	15.285714	350.311	329.143	349.067005	118	0.315809	-0.463695	0.463695	0.315809	1.190476	1.857143	2.52381	35.495717	10.134481	2.104507	-2.253893	2.198185	-2.32809	7.995386	-0.140405	2.477144	0.000002	422.186723	14.208896	11.924427	14.313349	9.737183	7.002309	8.365872	4.865366	6.350557	3.289572	4.527087	2.186333	3.008705	-0.42	41,219.679321	18.628591	10.330064	7.408427	141.324422	4.736863	6.606882	0	0	0	5.969305	9.694447	0	24.168918	18.021762	50.196624	16.462873	5.752854	9.5314	41.739163	4.89991	0	24.157948	31.994005	29.288102	0	0	0	0	35.769858	42.86322	9.5314	0	19.262465	29.160952	5.022633	0	29.54	0	4.794537	18.376338	17.382369	24.529753	31.02435	0	24.265468	4.89991	16.337803	5.262725	7.287624	15.031532	0.706906	0	0.197878	7.471407	3.855903	3.630469	0	0.533333	21	0	3	0	1	1	0	1	0	1	0	4	0	6	1	6	0	1	1	0	0	9.16355	2	3.883	90.674	0	0	0	0	0	0	0	0	1	1	0	1	0	0	0	1	0	0	0	0	0	1	0	0	1	1	0	2	0	0	0	0	0	0	0	0	0	1	0	0	1	0	0	C1CCN(CC1)CCOC(=O)CSC2=CC=C(C=C2)Cl.Cl
11.637346	11.637346	0.150963	-0.150963	0.594005	16.05	313.85	293.69	313.090328	110	0.315809	-0.463695	0.463695	0.315809	1.2	1.9	2.6	35.495692	10.134481	2.1045	-2.253893	2.198177	-2.32809	7.995385	-0.140405	2.477144	1.587682	418.386619	14.208896	11.516178	13.088604	9.737183	7.002309	8.365872	4.865366	6.350557	3.289572	4.527087	2.186333	3.008705	-0.71	41,219.679321	15.674567	8.548817	5.732859	129.171328	4.736863	6.606882	0	0	0	5.969305	9.694447	0	11.761885	18.021762	50.196624	16.462873	5.752854	9.5314	29.33213	4.89991	0	24.157948	31.994005	29.288102	0	0	0	0	23.362825	42.86322	9.5314	0	19.262465	29.160952	5.022633	0	29.54	0	4.794537	5.969305	17.382369	24.529753	31.02435	0	24.265468	4.89991	16.337803	5.262725	7.287624	15.031532	0.706906	0	0.197878	7.471407	3.855903	3.630469	0	0.533333	20	0	3	0	1	1	0	1	0	1	0	4	0	5	1	6	0	1	1	0	0	6.69995	2	3.4612	83.426	0	0	0	0	0	0	0	0	1	1	0	1	0	0	0	1	0	0	0	0	0	1	0	0	1	1	0	1	0	0	0	0	0	0	0	0	0	1	0	0	1	0	0	C1CCN(CC1)CCOC(=O)CSC2=CC=C(C=C2)Cl
11.612655	11.612655	0	-0.182213	0.581521	15.285714	352.283	333.131	351.04627	118	0.315809	-0.463695	0.463695	0.315809	1.285714	1.952381	2.619048	35.495717	10.364103	2.106793	-2.255763	2.197318	-2.381512	7.995386	-0.140603	2.477144	0.000002	424.732226	14.208896	11.625568	14.01449	9.737183	6.579659	7.943222	4.417079	5.902269	2.944594	4.182109	1.828096	2.650468	-0.46	41,219.679321	18.588685	10.296799	7.38033	140.073025	9.473726	6.606882	0	0	0	5.969305	9.694447	0	24.168918	11.60094	24.265468	29.552386	18.966618	14.268263	41.739163	4.89991	0	4.895483	45.207769	29.288102	0	0	0	0	35.769858	56.076984	14.268263	0	0	29.160952	5.022633	0	38.77	0	4.794537	18.376338	17.382369	37.743517	11.761885	0	24.265468	4.89991	21.074666	10.482827	7.258735	14.865312	0.696702	0	0.141937	7.419961	0	4.578971	0	0.5	21	0	4	0	1	1	0	1	0	1	0	5	0	7	1	6	0	1	1	0	0	9.114474	2	2.7293	87.642	0	0	0	0	0	0	0	0	1	1	0	1	0	0	0	0	0	0	0	0	0	1	0	0	1	2	0	2	0	0	0	0	0	1	0	0	0	0	0	0	1	0	0	C1COCCN1CCOC(=O)CSC2=CC=C(C=C2)Cl.Cl
11.612655	11.612655	0.182213	-0.182213	0.594806	16.05	315.822	297.678	315.069592	110	0.315809	-0.463695	0.463695	0.315809	1.3	2	2.7	35.495692	10.364103	2.106787	-2.255763	2.19731	-2.381512	7.995385	-0.140603	2.477144	1.587682	420.932122	14.208896	11.21732	12.789745	9.737183	6.579659	7.943222	4.417079	5.902269	2.944594	4.182109	1.828096	2.650468	-0.75	41,219.679321	15.635307	8.517621	5.707671	127.919931	9.473726	6.606882	0	0	0	5.969305	9.694447	0	11.761885	11.60094	24.265468	29.552386	18.966618	14.268263	29.33213	4.89991	0	4.895483	45.207769	29.288102	0	0	0	0	23.362825	56.076984	14.268263	0	0	29.160952	5.022633	0	38.77	0	4.794537	5.969305	17.382369	37.743517	11.761885	0	24.265468	4.89991	21.074666	10.482827	7.258735	14.865312	0.696702	0	0.141937	7.419961	0	4.578971	0	0.5	20	0	4	0	1	1	0	1	0	1	0	5	0	6	1	6	0	1	1	0	0	6.658781	2	2.3075	80.394	0	0	0	0	0	0	0	0	1	1	0	1	0	0	0	0	0	0	0	0	0	1	0	0	1	2	0	1	0	0	0	0	0	1	0	0	0	0	0	0	1	0	0	C1COCCN1CCOC(=O)CSC2=CC=C(C=C2)Cl
11.777386	11.777386	0.04963	-1.033704	0.905486	16.391304	311.425	286.225	311.188529	122	0.133401	-0.456544	0.456544	0.133401	0.956522	1.434783	1.913043	16.485552	9.744015	2.443088	-2.412678	2.496311	-2.430888	5.554966	0.000982	2.593013	2.090069	633.346821	16.449383	14.120148	14.120148	11.106739	8.423726	8.423726	6.24766	6.24766	4.954954	4.954954	3.536714	3.536714	-1.84	201,632.681912	16.033178	6.342286	2.642452	138.069816	14.7433	17.100074	0	0	0	0	0	0	0	57.169414	25.222247	23.589565	0	9.84339	0	4.89991	5.917906	26.372262	19.634269	59.65784	11.499024	4.736863	0	11.499024	0	29.640706	5.601051	5.917906	31.898115	48.530937	0	0	32.7	5.601051	5.106527	5.917906	0	42.260196	0	0	48.530937	25.671121	4.736863	6.007071	0	2.350522	11.777386	0.685474	1.549809	15.63462	0	9.245119	0	0.4	23	1	3	0	1	1	0	2	0	2	1	3	1	3	1	5	0	0	0	0	1	4.421174	3	4.0061	92.9088	0	1	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	2	2	0	0	1	0	0	0	0	0	0	0	0	2	0	0	0	0	0	0	0	0	CCN(CC)CC(C)C1(C2=CC=CC=C2OC3=CC=CC=C31)O
4.674752	4.674752	0	-0.502879	0.431215	11.545455	516.503	497.351	512.881762	122	0.176105	-0.384394	0.384394	0.176105	1.181818	1.863636	2.5	79.950169	10.138089	2.235915	-2.166739	2.444122	-2.163296	9.381776	0.405015	2.41593	0.000002	614.494428	15.457819	12.444641	18.019127	9.876029	6.733069	9.112064	5.153571	11.914497	3.104171	4.322887	2.08522	2.694578	0.12	41,394.54305	20.165208	8.82817	5.637782	162.5878	10.216698	0	2.142795	0	0	0	0	4.983979	12.407033	65.988933	39.193656	17.618367	11.210629	0	76.787176	9.883888	0	8.563616	32.501645	36.025763	0	5.316789	5.687386	0	60.196865	37.068745	2.142795	0	12.11475	30.331835	0	10.902925	28.16	2.142795	0	12.407033	0	41.794574	0	0	18.199101	89.218587	0	-0.502879	10.631576	6.86745	4.667873	2.973357	0	10.239319	1.098277	2.007568	4.184126	0.4	22	1	3	0	0	0	0	1	1	2	0	3	1	7	1	5	0	0	0	0	0	8.091904	2	5.3152	109.1107	0	0	0	0	1	0	0	0	0	0	0	2	1	0	0	0	0	3	0	1	0	1	1	0	0	0	0	4	0	0	0	0	0	0	1	0	0	0	0	1	0	0	0	CN(C)CCCNC1=CC(=NC2=CC=CC=C21)C(Br)(Br)Br.Cl
4.674752	4.674752	0.502879	-0.502879	0.488402	12.095238	480.042	461.898	476.905084	114	0.176105	-0.384394	0.384394	0.176105	1.190476	1.904762	2.571429	79.950169	10.138089	2.23591	-2.166739	2.444116	-2.163296	9.381775	0.405015	2.41593	2.271914	608.625599	15.457819	12.036392	16.794382	9.876029	6.733069	9.112064	5.153571	11.914497	3.104171	4.322887	2.08522	2.694578	-0.17	41,394.54305	17.188074	7.397352	4.910569	150.434707	10.216698	0	2.142795	0	0	0	0	4.983979	0	65.988933	39.193656	17.618367	11.210629	0	64.380143	9.883888	0	8.563616	32.501645	36.025763	0	5.316789	5.687386	0	47.789832	37.068745	2.142795	0	12.11475	30.331835	0	10.902925	28.16	2.142795	0	0	0	41.794574	0	0	18.199101	89.218587	0	-0.502879	10.631576	6.86745	4.667873	2.973357	0	10.239319	1.098277	2.007568	4.184126	0.4	21	1	3	0	0	0	0	1	1	2	0	3	1	6	1	5	0	0	0	0	0	6.054583	2	4.8934	101.8627	0	0	0	0	1	0	0	0	0	0	0	2	1	0	0	0	0	3	0	1	0	1	1	0	0	0	0	3	0	0	0	0	0	0	1	0	0	0	0	1	0	0	0	CN(C)CCCNC1=CC(=NC2=CC=CC=C21)C(Br)(Br)Br
10.507735	10.507735	0.434447	-0.647968	0.814617	29.2	247.385	230.249	247.070071	86	0.404026	-0.4485	0.4485	0.404026	1.4	2.133333	2.8	32.219727	9.995954	2.410534	-2.312256	2.552005	-2.230926	8.212491	0.158529	2.598945	1.798704	241.576887	10.725768	8.737441	10.370434	7.201907	5.441828	7.307079	4.152247	7.497992	2.940561	6.77106	2.226456	6.018443	-0.03	3,648.918546	11.455256	4.868736	2.967842	98.873246	10.47053	6.606882	0	0	0	6.09324	0	4.794537	23.52377	19.262465	12.841643	11.002792	4.079054	9.5314	29.61701	0	5.733667	41.433101	12.359736	0	0	5.733667	4.794537	0	23.52377	27.781968	4.736863	0	32.104108	0	0	0	52.32	6.09324	4.794537	0	15.935874	5.752854	32.104108	0	11.761885	11.761885	10.47053	5.298904	4.062377	10.507735	0.445	4.963295	1.095185	0	6.063267	0.480903	0	0.9	15	2	3	1	1	2	1	0	0	0	1	4	1	5	1	2	1	1	2	1	1	3.718174	2	2.5907	65.1884	0	0	0	0	0	0	0	0	1	1	0	0	0	1	0	0	0	0	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	1	0	2	0	0	C1CCC2(CC1)SCC(S2)COC(=O)N
9.141002	9.141002	0	0	0.932905	17.681818	317.86	293.668	317.154642	118	0.055798	-0.395045	0.395045	0.055798	0.818182	1.272727	1.681818	35.453001	9.678577	2.368208	-2.424471	2.409497	-2.437321	5.853035	0.144096	2.576098	0.000002	508.662571	14.545759	12.818819	13.635315	10.349302	7.793385	7.793385	5.879405	5.879405	4.778593	4.778593	3.558174	3.558174	-1.35	104,692.619571	17.010981	7.774471	3.349178	138.744422	10.006437	0	0	0	0	0	0	0	12.407033	60.663671	37.058059	11.959747	6.606882	5.106527	12.407033	4.89991	0	18.256634	26.241151	71.790574	0	0	0	0	12.407033	36.247588	5.41499	0	23.968546	60.663671	0	0	23.47	0	0	24.428906	0	32.475912	11.126903	0	0	65.56358	5.106527	0	0	2.365208	9.141002	2.952572	0	21.763356	2.224259	3.136935	0	0.368421	22	1	2	0	1	1	0	2	0	2	0	2	1	3	1	4	0	1	1	0	0	6.011426	3	3.4826	93.6718	0	1	1	0	0	0	0	0	0	0	1	1	0	0	0	1	0	0	0	0	0	2	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	C1CN(CCC1(C2=CC=CC=C2)C3=CC=CC=C3)CCO.Cl
9.141002	9.141002	0.11952	0.11952	0.930795	18.52381	281.399	258.215	281.177964	110	0.055798	-0.395045	0.395045	0.055798	0.809524	1.285714	1.714286	16.251372	9.678577	2.368203	-2.424471	2.409489	-2.437321	5.395126	0.144096	2.576098	1.942172	502.793741	14.545759	12.410571	12.410571	10.349302	7.793385	7.793385	5.879405	5.879405	4.778593	4.778593	3.558174	3.558174	-1.64	104,692.619571	14.303694	6.418891	2.87262	126.591328	10.006437	0	0	0	0	0	0	0	0	60.663671	37.058059	11.959747	6.606882	5.106527	0	4.89991	0	18.256634	26.241151	71.790574	0	0	0	0	0	36.247588	5.41499	0	23.968546	60.663671	0	0	23.47	0	0	12.021872	0	32.475912	11.126903	0	0	65.56358	5.106527	0	0	2.365208	9.141002	2.952572	0	21.763356	2.224259	3.136935	0	0.368421	21	1	2	0	1	1	0	2	0	2	0	2	1	2	1	4	0	1	1	0	0	4.372088	3	3.0608	86.4238	0	1	1	0	0	0	0	0	0	0	1	1	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	1	0	0	0	0	0	C1CN(CCC1(C2=CC=CC=C2)C3=CC=CC=C3)CCO
2.656875	2.656875	0	0	0.736396	18.869565	329.915	301.691	329.191028	124	0.022674	-0.300585	0.300585	0.022674	0.869565	1.304348	1.695652	35.453001	9.676717	2.377203	-2.443379	2.415277	-2.460233	5.853036	0.134027	2.624	0.000002	531.805269	15.416003	14.241849	15.058345	10.759985	8.611834	8.611834	6.607396	6.607396	5.518506	5.518506	3.863103	3.863103	-1.31	162,058.243224	18.034809	7.987437	3.618748	146.680072	4.89991	0	0	0	0	0	0	0	12.407033	67.587408	50.402618	11.456831	0	0	12.407033	4.89991	0	44.566771	13.089513	71.790574	0	0	0	0	12.407033	24.031263	5.41499	0	44.236842	60.663671	0	0	3.24	0	0	17.822024	6.041841	0	43.478881	0	0	79.411055	0	0	0	2.656875	0	3.140692	0	22.913795	3.667071	7.038234	0	0.428571	23	0	1	0	1	1	0	2	0	2	1	1	0	2	1	4	0	1	1	0	1	6.263126	3	5.2888	101.472	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	1	0	0	0	0	0	2	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	CCC(C)N1CCC(CC1)(C2=CC=CC=C2)C3=CC=CC=C3.Cl
2.656875	2.656875	0.186986	0.186986	0.777304	19.727273	293.454	266.238	293.21435	116	0.022674	-0.300585	0.300585	0.022674	0.863636	1.318182	1.727273	15.154659	9.676717	2.377198	-2.443379	2.415268	-2.460233	5.395595	0.134027	2.624	1.935453	525.87084	15.416003	13.8336	13.8336	10.759985	8.611834	8.611834	6.607396	6.607396	5.518506	5.518506	3.863103	3.863103	-1.6	162,058.243224	15.301626	6.661593	2.825858	134.526979	4.89991	0	0	0	0	0	0	0	0	67.587408	50.402618	11.456831	0	0	0	4.89991	0	44.566771	13.089513	71.790574	0	0	0	0	0	24.031263	5.41499	0	44.236842	60.663671	0	0	3.24	0	0	5.41499	6.041841	0	43.478881	0	0	79.411055	0	0	0	2.656875	0	3.140692	0	22.913795	3.667071	7.038234	0	0.428571	22	0	1	0	1	1	0	2	0	2	1	1	0	1	1	4	0	1	1	0	1	4.633327	3	4.867	94.224	0	0	0	0	0	0	0	0	0	0	0	1	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	1	0	0	0	0	0	CCC(C)N1CCC(CC1)(C2=CC=CC=C2)C3=CC=CC=C3
11.302936	11.302936	0.111912	-1.051776	0.819466	10.411765	234.207	224.127	234.052823	88	0.341222	-0.481891	0.481891	0.341222	1.411765	2.176471	2.823529	16.50244	10.112431	2.106696	-2.0214	2.256394	-2.087359	6.056948	-0.138811	2.68564	2.37089	581.593555	12.413849	9.096715	9.096715	8.075387	4.944743	4.944743	3.545943	3.545943	2.286549	2.286549	1.51572	1.51572	-2.3	8,682.673836	11.193326	4.288212	2.276819	96.597989	14.260541	17.595695	12.390127	0	0	5.969305	4.794537	4.794537	0	0	25.122838	5.386224	5.563451	23.849616	22.721795	0	0	6.923737	6.606882	30.025716	5.749512	4.736863	0	5.749512	0	23.46596	4.794537	0	17.281726	28.879415	0	10.969244	76.74	12.576187	9.589074	5.783245	22.282208	0	13.1869	18.199101	0	0	14.260541	10.225359	0	21.666685	9.118617	1.026528	-0.771281	4.829517	1.382912	1.021662	0	0.166667	17	1	5	0	0	0	0	1	1	2	0	4	1	5	1	4	0	0	0	0	0	2.823492	2	2.0988	59.3493	1	0	0	0	0	0	1	1	2	1	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	1	1	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	CC(=O)C1=COC2=C1C=C(C=C2)OCC(=O)O
12.454083	12.454083	0.004065	-0.896904	0.434297	13.655172	403.439	378.239	403.185569	156	0.331703	-0.507811	0.507811	0.331703	1.103448	1.758621	2.413793	16.273373	10.082053	2.154363	-2.178916	2.242099	-2.373933	5.694023	0.168649	3.102014	1.64592	1,126.072973	21.292164	16.532414	16.532414	13.684448	9.239156	9.239156	7.212451	7.212451	4.989516	4.989516	3.242391	3.242391	-3.11	2,788,750.639269	20.619817	8.095366	4.174921	165.843325	25.20347	11.499024	11.163878	0	5.559267	5.689743	13.928736	9.778516	0	0	31.040744	39.293065	12.431286	15.319582	11.163878	24.002066	14.095344	32.035122	6.544756	50.927957	11.499024	16.565799	0	11.499024	0	46.591457	20.6401	0	25.011977	34.115496	0	11.163878	134.54	11.79371	24.908657	29.644888	29.692907	4.5671	29.813873	17.942092	6.923737	10.300767	0	4.123206	0	28.646615	32.503	0.316853	-0.231362	3.994755	1.295617	2.672376	3.012273	0.421053	29	4	10	0	0	0	0	1	2	3	2	10	4	10	2	7	0	0	0	0	2	5.756033	3	-0.0533	107.0281	0	1	1	0	4	2	0	0	0	0	0	4	1	0	0	0	0	0	0	0	2	1	1	0	0	0	0	0	1	0	0	0	0	0	0	2	2	0	0	0	0	0	0	CC(CCN1C=NC2=C1C(=O)N(C(=O)N2C)C)NCC(C3=CC(=CC(=C3)O)O)O
13.437639	13.437639	0.005586	-1.504566	0.079733	41.933333	858.032	786.464	857.477285	344	0.309426	-0.462449	0.462449	0.309426	0.966667	1.666667	2.266667	16.737358	9.820927	2.528783	-2.50037	2.381435	-2.655833	5.72486	-0.344013	3.888228	1.64749	1,441.07561	44.636735	37.170185	37.170185	28.183218	21.442823	21.442823	17.908836	17.908836	11.831693	11.831693	8.656613	8.656613	-2.58	4,447,608,100,995.394	50.068884	22.164866	13.461334	354.164423	67.645796	48.51101	18.68402	0	0	17.907916	14.383612	0	0	39.846989	65.964833	39.213906	42.982494	77.129498	24.194076	4.89991	17.753718	197.806191	21.205142	12.15204	0	0	0	0	0	163.089252	61.809915	17.753718	100.335649	12.15204	0	0	218.58	121.427159	34.497731	50.229947	6.420822	6.286161	7.109798	65.76598	20.771212	0	42.631767	54.726001	0	52.980406	34.835856	-1.504566	-2.7599	-0.786629	-8.076159	13.963415	4.871577	0.860465	60	3	17	0	4	4	0	0	0	0	18	17	3	17	4	13	0	3	3	0	18	18.496168	4	2.6147	213.9894	0	3	2	0	0	0	0	0	4	4	0	1	0	0	1	0	1	0	0	0	0	0	1	1	3	9	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	CCC(=O)OC1CC(=O)OC(CC2C(O2)C=CC(C(CC(C(C1OC)OC3C(C(C(C(O3)C)OC4CC(C(C(O4)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O)C
13.34931	13.34931	0.048054	-1.503859	0.084362	42.440678	844.005	774.453	843.461635	338	0.309426	-0.462449	0.462449	0.309426	0.983051	1.677966	2.271186	16.737337	9.82099	2.52846	-2.500332	2.380942	-2.65581	5.71671	-0.344004	3.854656	1.633942	1,424.29007	43.929628	36.463078	36.463078	27.645213	20.882163	20.882163	17.674855	17.674855	11.577536	11.577536	8.617616	8.617616	-2.58	2,550,023,498,575.1294	49.079579	21.476425	13.454126	347.79948	67.645796	48.51101	18.68402	0	0	17.907916	14.383612	0	0	32.923252	65.964833	39.716821	42.982494	77.129498	24.194076	4.89991	17.753718	191.385369	21.205142	12.15204	0	0	0	0	0	163.089252	61.809915	17.753718	93.914827	12.15204	0	0	218.58	121.427159	34.497731	43.809125	12.706982	0	14.033535	58.842243	20.771212	0	42.631767	54.401264	0	52.459681	34.750094	-1.503859	-2.854601	-0.786119	-8.096694	13.525805	4.854429	0.857143	59	3	17	0	4	4	0	0	0	0	18	17	3	17	4	12	0	3	3	0	18	17.86532	4	2.2246	209.3724	0	3	2	0	0	0	0	0	4	4	0	1	0	0	1	0	1	0	0	0	0	0	1	1	3	9	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	CC1CC(C(C(C(CC(=O)OC(CC2C(O2)C=CC1O)C)OC(=O)C)OC)OC3C(C(C(C(O3)C)OC4CC(C(C(O4)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O
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