mol_id	log(IGC50-1)	AM1_dipole	AM1_E	AM1_Eele	AM1_HF	AM1_HOMO	AM1_IP	AM1_LUMO	diameter	petitjean	petitjeanSC	radius	VDistEq	VDistMa	weinerPath	weinerPol	BCUT_PEOE_0	BCUT_PEOE_1	BCUT_PEOE_2	BCUT_PEOE_3	BCUT_SLOGP_0	BCUT_SLOGP_1	BCUT_SLOGP_2	BCUT_SLOGP_3	BCUT_SMR_0	BCUT_SMR_1	BCUT_SMR_2	BCUT_SMR_3	GCUT_PEOE_0	GCUT_PEOE_1	GCUT_PEOE_2	GCUT_PEOE_3	GCUT_SLOGP_0	GCUT_SLOGP_1	GCUT_SLOGP_2	GCUT_SLOGP_3	GCUT_SMR_0	GCUT_SMR_1	GCUT_SMR_2	GCUT_SMR_3	a_aro	a_count	a_IC	a_ICM	a_nH	b_1rotN	b_1rotR	b_ar	b_count	b_double	b_rotN	b_rotR	b_single	b_triple	chi0v	chi0v_C	chi1v	chi1v_C	rings	Weight	a_heavy	a_nB	a_nBr	a_nC	a_nCl	a_nF	a_nI	a_nN	a_nO	a_nP	a_nS	b_heavy	chi0	chi0_C	chi1	chi1_C	FCharge	VAdjEq	VAdjMa	zagreb	balabanJ	PEOE_PC+	PEOE_PC-	PEOE_RPC+	PEOE_RPC-	PEOE_VSA_FHYD	PEOE_VSA_FNEG	PEOE_VSA_FPNEG	PEOE_VSA_FPOL	PEOE_VSA_FPOS	PEOE_VSA_FPPOS	PEOE_VSA_HYD	Q_VSA_FHYD	Q_VSA_FNEG	Q_VSA_FPNEG	Q_VSA_FPOL	Q_VSA_FPOS	Q_VSA_FPPOS	Q_VSA_HYD	Q_VSA_NEG	Q_VSA_PNEG	Q_VSA_POL	Q_VSA_POS	Q_VSA_PPOS	RPC+	RPC-	lip_acc	lip_don	lip_druglike	lip_violation	opr_brigid	opr_leadlike	opr_nring	opr_nrot	opr_violation	Kier1	Kier2	Kier3	KierA1	KierA2	KierA3	KierFlex	logS	MNDO_dipole	MNDO_E	MNDO_Eele	MNDO_HF	MNDO_HOMO	MNDO_IP	MNDO_LUMO	apol	bpol	mr	dipole	dipoleX	dipoleY	dipoleZ	pmi	pmiX	pmiY	pmiZ	rgyr	a_acc	a_acid	a_base	a_don	a_hyd	vsa_acc	vsa_acid	vsa_base	vsa_don	vsa_hyd	vsa_other	vsa_pol	PM3_dipole	PM3_E	PM3_Eele	PM3_HF	PM3_HOMO	PM3_IP	PM3_LUMO	SlogP	SlogP_VSA0	SlogP_VSA1	SlogP_VSA2	SlogP_VSA3	SlogP_VSA4	SlogP_VSA5	SlogP_VSA6	SlogP_VSA7	SlogP_VSA8	SlogP_VSA9	SMR	SMR_VSA0	SMR_VSA1	SMR_VSA2	SMR_VSA3	SMR_VSA4	SMR_VSA5	SMR_VSA6	SMR_VSA7	ASA	ASA+	ASA-	ASA_H	ASA_P	CASA+	CASA-	DASA	DCASA	FASA+	FASA-	FASA_H	FASA_P	FCASA+	FCASA-	VSA	TPSA	density	vdw_area	vdw_vol	vsurf_A	vsurf_CP	vsurf_CW1	vsurf_CW2	vsurf_CW3	vsurf_CW4	vsurf_CW5	vsurf_CW6	vsurf_CW7	vsurf_CW8	vsurf_D1	vsurf_D2	vsurf_D3	vsurf_D4	vsurf_D5	vsurf_D6	vsurf_D7	vsurf_D8	vsurf_DD12	vsurf_DD13	vsurf_DD23	vsurf_DW12	vsurf_DW13	vsurf_DW23	vsurf_EDmin1	vsurf_EDmin2	vsurf_EDmin3	vsurf_EWmin1	vsurf_EWmin2	vsurf_EWmin3	vsurf_G	vsurf_HB1	vsurf_HB2	vsurf_HB3	vsurf_HB4	vsurf_HB5	vsurf_HB6	vsurf_HB7	vsurf_HB8	vsurf_HL1	vsurf_HL2	vsurf_ID1	vsurf_ID2	vsurf_ID3	vsurf_ID4	vsurf_ID5	vsurf_ID6	vsurf_ID7	vsurf_ID8	vsurf_IW1	vsurf_IW2	vsurf_IW3	vsurf_IW4	vsurf_IW5	vsurf_IW6	vsurf_IW7	vsurf_IW8	vsurf_R	vsurf_S	vsurf_V	vsurf_W1	vsurf_W2	vsurf_W3	vsurf_W4	vsurf_W5	vsurf_W6	vsurf_W7	vsurf_W8	vsurf_Wp1	vsurf_Wp2	vsurf_Wp3	vsurf_Wp4	vsurf_Wp5	vsurf_Wp6	vsurf_Wp7	vsurf_Wp8	dens	glob	std_dim1	std_dim2	std_dim3	vol	logP(o/w)
known_1	-0.16	1.6077888	-41375.547	-217128.06	-48.094631	-9.3504801	9.3504801	0.50014001	7	0.42857143	0.75	4	2.5838199	6.5752826	168	11	-2.5894566	-0.52429384	0.60829055	2.5623989	-2.5903413	-0.53807992	0.67843127	2.5989563	-2.3498011	-0.40748915	0.72094911	2.8015635	-0.80074519	-0.34722647	0.079278775	2.300329	-0.88522905	-0.26386139	0.13824153	2.3872111	-0.52821869	-0.21605732	0.16020134	2.5532677	6	25	29.574156	1.1829662	14	3	0.27272728	6	25	0	3	0.27272728	19	0	6.8255286	6.378315	4.0460391	3.7878404	1	150.22099	11	0	0	10	0	0	0	0	1	0	0	11	8.1044483	7.1044478	5.3256984	4.7483482	0	0.68403846	4.4594316	48	2.1560433	0.83201033	-0.83201033	0.25214717	0.47051483	0.89840686	0.60310471	0.043618258	0.10159317	0.39689526	0.057974905	159.98831	0.89840686	0.60310471	0.043618258	0.10159317	0.39689526	0.057974905	159.98831	107.4009	7.7675405	18.091713	70.679123	10.324173	0.25179857	0.47058824	1	1	1	0	6	1	1	3	0	9.090909	4.7928996	3.2653062	7.1800485	3.686276	2.4521625	2.4061491	-1.74635	1.3760668	-41499.512	-215122.06	-39.344372	-9.2705803	9.2705803	0.23871	27.737103	15.304898	4.7460518	0.35275966	-0.065989926	-0.099724822	0.33187297	1081.9763	902.23224	124.77267	54.971401	2.6837592	1	0	0	1	10	0	0	0	0	150.73497	0	13.566921	1.5249771	-39082.668	-213416.97	-41.431751	-9.4805698	9.4805698	0.36028999	1.99997	25.385227	0	6.4686494	0	3.185575	18.868406	0	88.215919	18.868406	33.326015	4.6443801	0	25.385227	0	9.6542244	0	125.95274	0	33.326015	373.19357	243.0773	130.11629	339.14404	34.049538	202.72647	108.38686	112.96101	94.3396	0.6513437	0.34865627	0.90876174	0.091238275	0.5432207	0.29043067	201.29863	20.23	0.63894224	178.08002	235.10887	3.7674496	0.50720954	2.6742396	1.6243566	0.52707189	0.25348803	0.090563849	0.013590835	0	0	522	291.625	232.5	216.875	196.375	146.75	58.75	15.5	6.4420495	6.1846585	0.5	0.5	0.70710677	1.118034	-1.9284008	-1.924207	-1.9056307	-4.4681268	-4.4351687	-4.4064026	1.2017614	117.25	117.375	68.375	25	6.875	1.125	0	0	0.037096772	0.0063400576	0.8430112	0.73212856	0.60934579	0.70549691	0.91209477	1.464417	2.0184083	2.3297026	0.2372793	1.4866594	3.3591769	3.3595293	3.1960366	2.9925146	0	0	1.3049968	334.29202	436.25	644.5	262.5	88.5	31.25	8.625	1.375	0	0	527.25	145.125	20.125	6.25	1.75	0.25	0	0	0.87464917	0.082737722	2.7336271	1.2152531	0.78630507	171.75	2.5480001
known_2	0.87	1.448018	-48564.984	-267929.66	-63.950661	-9.3965101	9.3965101	0.49469	10	0.5	1	5	3.0997183	7.016849	314	12	-2.659112	-0.64940667	0.69729149	2.6048622	-2.5488672	-0.53807992	0.67736995	2.7366598	-2.4113481	-0.49986199	0.83899117	2.8541758	-0.8026638	-0.39002743	0.079273045	2.4094687	-0.87371498	-0.26386139	0.13827635	2.5348632	-0.53090024	-0.21605732	0.19305076	2.65376	6	31	35.501884	1.1452221	18	6	0.46153846	6	31	0	6	0.46153846	25	0	8.0766058	7.6293921	5.0804648	4.7642369	1	178.27499	13	0	0	12	0	0	0	0	1	0	0	13	9.355525	8.355525	6.4318519	5.7247448	0	0.6193822	4.7004399	54	1.8723069	0.95437741	-0.95437741	0.21940506	0.4138892	0.91488022	0.53992146	0.03654553	0.085119769	0.46007857	0.048574239	194.45248	0.91488022	0.53992146	0.03654553	0.085119769	0.46007857	0.048574239	194.45248	114.75716	7.7675405	18.091713	97.787025	10.324173	0.21884817	0.41274816	1	1	1	0	6	1	1	6	0	11.076923	7.4081631	5.3333335	9.1026993	5.9791379	4.2390857	4.1866384	-2.9647999	1.4212002	-48719.09	-265200.03	-51.952431	-9.2953701	9.2953701	0.23808999	33.924274	19.677727	5.7020636	0.30872381	0.12584497	0.0011979867	0.2819078	2645.0862	2481.8989	98.751114	64.436058	3.8518972	1	0	0	1	12	0	0	0	0	182.35196	0	13.566921	1.3664817	-45978.188	-263758.25	-50.802582	-9.53864	9.53864	0.34299001	2.78177	25.385227	0	0	20.926258	3.185575	18.868406	0	88.215919	75.473625	0	5.5699801	0	25.385227	0	3.185575	0	182.55795	20.926258	0	443.45364	318.01932	125.43431	390.29678	53.156857	303.70847	120.04063	192.58502	183.66782	0.71714222	0.28285778	0.88012987	0.11987016	0.68487084	0.27069488	243.7627	20.23	0.6278013	212.54419	283.96722	7.8521543	0.40247619	2.7549746	1.974841	0.52867442	0.24285118	0.097769976	0.011367958	0	0	656.875	375.125	289	267.5	247.125	208.375	104.25	31	0.5	0.5	1	0.5	5	5.0249376	-2.1220627	-2.0706735	-2.0696476	-4.4120102	-4.3465066	-4.341712	1.2544885	200.5	172.75	89.5	29.75	10.625	1	0	0	0.039792389	0.0042056073	1.195526	1.0366226	1.0941119	1.2876775	1.506768	1.4770797	1.0738353	1.4307374	0.93914211	3.1404393	6.573576	6.9472203	6.7614875	6.5574808	0	0	1.3285849	394.12231	523.625	852.25	365.875	105.875	34.75	11.5	1.125	0	0	651.75	193.125	16.375	5	0.875	0.125	0	0	0.86123186	0.060341358	3.6490765	1.0522326	0.89637655	207	3.24
known_3	0.12	1.4607605	-41377.707	-209493.58	-50.253422	-9.4236498	9.4236498	0.47264001	8	0.5	1	4	2.7664804	6.5423551	182	10	-2.5870843	-0.64940667	0.69729149	2.5454741	-2.5245559	-0.53807992	0.67738938	2.6339829	-2.3428195	-0.49986199	0.84226757	2.7918117	-0.80238098	-0.39002743	0.079273045	2.281991	-0.87376261	-0.26386139	0.13827549	2.3966844	-0.52792954	-0.21605732	0.19305076	2.5387304	6	25	29.574156	1.1829662	14	4	0.36363637	6	25	0	4	0.36363637	19	0	6.6623921	6.2151785	4.0804648	3.7642369	1	150.22099	11	0	0	10	0	0	0	0	1	0	0	11	7.9413114	6.9413114	5.4318519	4.7247448	0	0.68403846	4.4594316	46	1.9786843	0.84827352	-0.84827352	0.24684873	0.46565923	0.89840686	0.54668987	0.043618258	0.10159317	0.45331016	0.057974905	159.98831	0.89840686	0.54668987	0.043618258	0.10159317	0.45331016	0.057974905	159.98831	97.354538	7.7675405	18.091713	80.725487	10.324173	0.24617197	0.46470588	1	1	1	0	6	1	1	4	0	9.090909	5.625	3.7869823	7.1800485	4.3262544	2.8439281	2.8238833	-1.93436	1.4302955	-41503.602	-207812.19	-43.43327	-9.3097696	9.3097696	0.2245	27.737103	15.304898	4.777123	0.30627498	-0.14586504	-0.0025229948	0.26929796	1432.647	1293.1956	95.456245	43.995159	3.0881917	1	0	0	1	10	0	0	0	0	150.73497	0	13.566921	1.3732636	-39081.203	-205924.69	-39.421268	-9.5535097	9.5535097	0.32986	2.00157	25.385227	0	0	20.926258	3.185575	18.868406	0	88.215919	37.736813	0	4.6465802	0	25.385227	0	3.185575	0	144.82114	20.926258	0	379.53268	263.94272	115.58995	326.51593	53.016743	224.08737	98.251457	148.35278	125.83591	0.69544137	0.30455863	0.86031049	0.13968953	0.59042972	0.25887483	203.06172	20.23	0.63894224	178.08002	235.10887	6.7704935	0.37309122	2.8066261	1.9680742	0.61576831	0.28456432	0.11505221	0.016759254	0	0	540.875	306.25	234.25	217.875	200.875	166.75	80.25	24.125	0.5	0.5	0.70710677	0.5	5	5.0249376	-2.1508191	-2.1485393	-2.1143465	-4.4359035	-4.4322915	-4.4029088	1.2149321	170.875	168.5	89	33	10.5	1.5	0	0	0.050693702	0.0068846815	1.2299747	1.0343921	1.2108846	1.3759055	1.5925635	1.6014439	1.0025337	0.89442492	0.86040163	2.8928511	5.5168881	5.689208	5.5596991	5.4554677	0	0	1.2914659	338.27838	436.875	737.75	332.625	106.125	38.125	11.875	1.5	0	0	566.875	164.125	17.125	5.125	1.375	0	0	0	0.86770248	0.079488479	2.9414959	1.1146506	0.82931656	173.125	2.3559999
known_4	0.06	1.4510648	-41367.715	-226083.06	-40.26368	-9.38235	9.38235	0.52529001	6	0.5	1	3	2.3250134	6.6146426	150	14	-2.6027703	-0.5447886	0.60627168	2.582725	-2.4643295	-0.45242193	0.68765199	2.72721	-2.3600662	-0.40754944	0.74957317	2.8259959	-0.79288405	-0.36283031	0.060639273	2.3574951	-0.77990258	-0.26285517	0.13766636	2.4986672	-0.52645099	-0.18588521	0.16355011	2.6110997	6	25	29.574156	1.1829662	14	2	0.18181819	6	25	0	2	0.18181819	19	0	7.0410719	6.5938582	3.9449506	3.7213438	1	150.22099	11	0	0	10	0	0	0	0	1	0	0	11	8.3199911	7.3199911	5.165832	4.665832	0	0.68403846	4.4594316	52	2.4643824	0.8141107	-0.8141107	0.25869188	0.4719758	0.90125769	0.64101261	0.042394273	0.098742329	0.35898739	0.056348056	165.12975	0.90125769	0.64101261	0.042394273	0.098742329	0.35898739	0.056348056	165.12975	117.44727	7.7675405	18.091713	65.774193	10.324173	0.25921375	0.47232473	1	1	1	0	6	1	1	2	0	9.090909	3.5999999	2.2145329	7.1800485	2.7688029	1.6630583	1.8072853	-2.01209	1.2042371	-41488.664	-223674.66	-28.49807	-9.2603502	9.2603502	0.26829001	27.737103	15.304898	4.7035422	0.35313329	-0.11855812	-0.329052	-0.048701849	791.55414	517.7738	141.27637	132.50394	2.2954879	1	0	0	1	10	0	0	0	0	155.8764	0	13.566921	1.4468383	-39078.898	-221960.58	-37.66449	-9.5058804	9.5058804	0.38428	2.6156001	25.385227	0	0	0	3.185575	0	0	88.215919	18.868406	66.652031	4.6420798	0	25.385227	0	3.185575	0	107.08433	0	66.652031	353.6983	232.97682	120.72148	325.51877	28.179539	189.64313	98.146568	112.25534	91.496567	0.65868801	0.34131202	0.92032886	0.079671115	0.53617203	0.27748668	197.02142	20.23	0.63894224	183.22147	235.10887	4.0296497	0.51934409	2.6892302	1.6063855	0.60729873	0.24481755	0.10219903	0.026067233	0	0	489.375	275.875	220.875	206.125	185.125	137.5	49.625	13.25	6.5383482	6.8190908	0.5	0.5	0.5	0.70710677	-2.0738766	-2.0553448	-2.0367014	-4.7636828	-4.7316484	-4.6435165	1.1674777	109.5	116.625	75.25	23.625	7.5	1.875	0	0	0.043010753	0.010915707	0.92366767	0.84100825	0.78608119	0.91271788	1.1435924	1.4320685	1.9440736	2.0231616	0.25554666	1.6323367	3.2484214	3.4061134	3.2451191	3.4145491	0	0	1.3287925	317.76971	422.25	617	252.625	93.5	29.375	9.5	2.25	0	0	507.5	136	18.25	5.75	2	0.375	0	0	0.86895734	0.32021984	2.0864224	1.3041879	1.1806641	172.875	2.8670001
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