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)
mol_1	-0.12	0	-19609.266	-75024.836	22.022289	-9.6526804	9.6526804	0.55465001	3	0	0	3	1.5219281	4.7821221	27	3	-2.1474104	-0.65007842	0.69669789	2.0693455	-1.9559137	-0.53807992	0.80591482	2.2592115	-1.817862	-0.49986199	0.85431087	2.4032412	-0.75899506	-0.39088586	0.078933202	1.7970871	-0.55409592	-0.26386139	0.16445385	1.9748272	-0.40650788	-0.21605732	0.19305076	2.1060863	6	12	12	1	6	0	0	6	12	0	0	0	6	0	3.4641016	3.4641016	2	2	1	78.113998	6	0	0	6	0	0	0	0	0	0	0	6	4.2426405	4.2426405	3	3	0	0.91829586	3.5849626	24	2.1176472	0.3705489	-0.3705489	0.16666667	0.16666667	1	0.74180925	0	0	0.25819075	0	99.121742	1	0.74180925	0	0	0.25819075	0	99.121742	73.529427	0	0	25.592316	0	0.16666667	0.16666667	0	0	1	0	6	1	1	0	0	4.1666665	2.2222223	1.3333334	2.5822179	1.2154069	0.63938469	0.52307427	-1.3848799	0	-19636.898	-74993.836	21.32432	-9.3911695	9.3911695	0.36807999	14.560758	6.5592418	2.7499685	6.1999999e-005	0	-6.1999999e-005	0	177.96155	89.025703	88.935844	0	1.5093802	0	0	0	0	6	0	0	0	0	94.850967	0	0	0	-18513.518	-73135.844	23.45422	-9.7510595	9.7510595	0.39607	1.6866	0	0	0	0	0	0	0	105.85911	0	0	2.6442001	0	0	0	0	0	105.85911	0	0	252.55222	136.81033	115.74189	252.55222	0	50.893444	43.055981	21.068445	7.8374619	0.54171109	0.45828894	1	0	0.20151652	0.17048348	112.2355	0	0.60614592	99.121742	128.86995	0.043836016	0	2.7950783	1.1428602	0	0	0	0	0	0	408.25	213	175.375	173.875	165.875	131.5	37.375	6	6.5	0.5	6.5192022	6.5	0.5	6.5192022	-1.8082747	-1.7973223	-1.7955426	-0.96027476	-0.94932228	-0.94754261	1.089228	54.25	22.75	0	0	0	0	0	0	0	0	0.014001597	0.036932193	0.043836016	0.07709346	0.10780393	0.13193125	0.58259648	0.72728676	0.022759356	0.10376059	0	0	0	0	0	0	1.2230307	218.61676	267.375	396.375	71.75	0	0	0	0	0	0	342.125	49	0	0	0	0	0	0	0.82333595	0	1.4294927	1.4290168	0	94.875	1.906
mol_2	0.25	0.080106176	-26798.08	-123892.45	6.7884102	-9.0614901	9.0614901	0.48714	5	0.40000001	0.66666669	3	1.9905418	5.649457	62	7	-2.3271644	-0.20653664	0.25110275	2.2621779	-2.1677306	-0.097359963	0.35389495	2.4218564	-2.0301156	-0.096153997	0.41922113	2.5703974	-0.76613528	-0.26733208	-0.061640624	2.0674298	-0.60837054	-0.14616099	0.030151285	2.2265873	-0.48226944	-0.10821911	0.052632757	2.3611972	6	18	17.839369	0.99107605	10	0	0	6	18	0	0	0	12	0	5.309401	5.309401	2.8213673	2.8213673	1	106.168	8	0	0	8	0	0	0	0	0	0	0	8	5.9831276	5.9831276	3.7876937	3.7876937	0	0.8112781	4	36	2.2646422	0.41463256	-0.41463256	0.14959802	0.14130391	1	0.6807009	0	0	0.3192991	0	133.58591	1	0.6807009	0	0	0.3192991	0	133.58591	90.932053	0	0	42.653858	0	0.14903846	0.14182693	0	0	1	0	6	1	1	0	0	6.125	2.52	1.8	4.3645353	1.6948504	1.1498824	0.9246543	-2.33272	0.044011362	-26858.551	-123403.42	5.9001498	-9.1779203	9.1779203	0.13019	20.747931	10.93207	3.6256495	0.0026819406	6.1999999e-005	-8.0999998e-005	-0.0026799999	437.53235	342.17215	92.045403	3.314784	2.0300572	0	0	0	0	8	0	0	0	0	126.46796	0	0	0.077064909	-25418.383	-121460.16	4.7396998	-9.1816196	9.1816196	0.35776001	2.3034401	0	0	0	0	6.37115	0	0	70.572739	0	66.652031	3.5915999	0	0	0	6.37115	0	70.572739	0	66.652031	313.61725	193.77907	119.83818	313.61725	0	80.612091	49.852684	73.940887	30.759409	0.61788398	0.38211605	1	0	0.25703973	0.15896027	151.51317	0	0.59736121	133.58591	177.7283	0.049257543	0	2.6734521	1.1858354	0.014645396	0	0	0	0	0	493.5	283	229.625	224.125	214.5	153.375	71	20.125	0.5	6.5	6.5192022	0.5	6.5	6.5192022	-1.9084885	-1.8987719	-1.8946564	-1.0604885	-1.050772	-1.0466564	1.1419908	67.25	17.375	1.25	0	0	0	0	0	0	0	0.040394422	0.0262297	0.049257543	0.026759904	0.038415086	0.1814983	0.33410385	0.557428	0.03212446	0.14036292	2.1207075	0	0	0	0	0	1.2701219	271.72589	345.125	479.75	111.625	1.25	0	0	0	0	0	412.5	94.25	0	0	0	0	0	0	0.81510937	0.035180695	2.2768812	1.2423978	0.42706361	130.25	2.8438001
mol_3	0.25	0.26512262	-23203.668	-98542.422	14.41001	-9.3302202	9.3302202	0.52037001	4	0.25	0.33333334	3	1.7608353	5.2548308	42	5	-2.2771544	-0.56293941	0.62065506	2.2125566	-2.1165175	-0.45844588	0.72257251	2.374078	-1.9832569	-0.42775959	0.76281023	2.5191238	-0.76475024	-0.35698646	0.065668993	1.9496228	-0.60382301	-0.23618266	0.14718729	2.1151311	-0.47889233	-0.19226439	0.16977976	2.2481236	6	15	14.951875	0.99679166	8	0	0	6	15	0	0	0	9	0	4.3867512	4.3867512	2.4106836	2.4106836	1	92.140999	7	0	0	7	0	0	0	0	0	0	0	7	5.112884	5.112884	3.3938468	3.3938468	0	0.86312056	3.8073549	30	2.2149367	0.39259091	-0.39259091	0.15797618	0.15726784	1	0.70673001	0	0	0.29327002	0	116.35383	1	0.70673001	0	0	0.29327002	0	116.35383	82.230736	0	0	34.123089	0	0.1573604	0.1573604	0	0	1	0	6	1	1	0	0	5.1428571	2.34375	1.5	3.4588785	1.4524976	0.84567261	0.7177161	-1.8588001	0.053600375	-23247.689	-98306.344	13.56908	-9.2783804	9.2783804	0.24485999	17.654345	8.745656	3.1883111	0.025988232	-0.025963999	-6.0000002e-006	-0.001122	288.38715	196.22676	90.505562	1.654819	1.7691371	0	0	0	0	7	0	0	0	0	110.65946	0	0	0.26276606	-21965.957	-96382.164	14.09116	-9.4423199	9.4423199	0.37682	1.99502	0	0	0	0	3.185575	0	0	88.215919	0	33.326015	3.1178999	0	0	0	3.185575	0	88.215919	0	33.326015	283.05975	164.44576	118.61399	283.05975	0	64.791634	46.733913	45.831768	18.057716	0.58095777	0.41904223	1	0	0.22889736	0.16510265	132.16795	0	0.6010536	116.35383	153.29913	0.11778915	0	2.7225356	1.1803449	0.00067162502	0	0	0	0	0	454.375	252.125	204.875	202.625	192.125	144	57.5	12.625	0.5	6.5	6.5192022	0.5	6.5	6.5192022	-1.8587222	-1.8451169	-1.8394952	-1.0107222	-0.99711686	-0.99149519	1.1227957	58.375	18.75	0.125	0	0	0	0	0	0	0	0.10124131	0.047508098	0.11778915	0.1122679	0.14398861	0.31492049	0.33063501	0.22426513	0.10791003	0.16947925	3.4225557	0	0	0	0	0	1.2381697	245.42276	303.875	438.5	91.25	0.125	0	0	0	0	0	380.125	72.5	0	0	0	0	0	0	0.81721509	0.031602927	1.8602027	1.3203769	0.33069217	112.75	2.3749001
mol_4	1.25	0.25891119	-33983.516	-177483.39	-5.0662098	-9.3688097	9.3688097	0.52113003	7	0.42857143	0.75	4	2.5657051	6.2731547	133	9	-2.5883265	-0.56058043	0.61898202	2.5256002	-2.4510534	-0.45678076	0.72022301	2.6689913	-2.335499	-0.42651519	0.75961596	2.7834122	-0.79401219	-0.35526171	0.065553121	2.2598867	-0.69216651	-0.23566765	0.14700268	2.4035656	-0.52904946	-0.19207628	0.16930605	2.5224156	6	24	23.51685	0.97986877	14	3	0.30000001	6	24	0	3	0.30000001	18	0	6.5080719	6.5080719	3.9713438	3.9713438	1	134.222	10	0	0	10	0	0	0	0	0	0	0	10	7.2342043	7.2342043	4.9318519	4.9318519	0	0.72192812	4.321928	42	2.0467131	0.54712611	-0.54712611	0.11337201	0.11929039	1	0.64465708	0	0	0.35534289	0	168.05008	1	0.64465708	0	0	0.35534289	0	168.05008	108.33468	0	0	59.715405	0	0.11334552	0.11839709	0	0	1	0	6	1	1	3	0	8.1000004	4.7603307	3.1111112	6.2298064	3.5412848	2.2516572	2.2061517	-3.40446	0.050960768	-34071.078	-176031.97	-0.70582002	-9.2818804	9.2818804	0.25149	26.935102	15.304898	4.5762553	0.024703687	0.024524111	5.8523342e-006	0.0029732343	983.60309	845.90088	95.448593	42.253635	2.7070613	0	0	0	0	10	0	0	0	0	158.08495	0	0	0.21611571	-32310.721	-174531.03	-1.44754	-9.5192299	9.5192299	0.36179	3.02917	0	0	0	0	3.185575	18.868406	0	88.215919	37.736813	33.326015	4.5054002	0	0	0	3.185575	0	144.82114	0	33.326015	367.07849	246.73567	120.34281	367.07849	0	134.96442	66.068199	126.39287	68.89621	0.67216057	0.32783946	1	0	0.36767182	0.17998385	194.61916	0	0.59236497	168.05008	226.58667	0.30157259	0	2.6214743	1.2840953	0.030733647	0	0	0	0	0	591.625	336.375	273.625	264	247.5	184.875	79.5	23.5	0.5	0.70710677	0.5	0.5	0.70710677	0.5	-2.1456153	-2.129709	-2.0960548	-1.2976153	-1.2817091	-1.2480546	1.186005	73.125	30	2.375	0	0	0	0	0	0	0	0.10652388	0.1332269	0.30157259	0.3262344	0.27878991	0.46817198	0.42707285	0.41918585	0.15191077	0.56932986	2.1311586	0	0	0	0	0	1.3175172	327.50995	431.5	570.75	142.625	3	0	0	0	0	0	497.625	112.625	0.625	0	0	0	0	0	0.81905109	0.089415319	2.7657669	1.1371913	0.82703048	163.875	4.2466002
mol_5	1.79	0.26340082	-37577.156	-205433.53	-11.91589	-9.3697395	9.3697395	0.51972997	8	0.5	1	4	2.7664804	6.5423551	182	10	-2.6314707	-0.56057721	0.6189782	2.5663245	-2.484081	-0.45677811	0.72021872	2.7192802	-2.3787842	-0.42651403	0.75960541	2.8226993	-0.79830235	-0.35526094	0.06555295	2.3318396	-0.69229889	-0.23566537	0.14700268	2.4762506	-0.53094578	-0.1920602	0.1693062	2.5863726	6	27	26.328215	0.97511905	16	4	0.36363637	6	27	0	4	0.36363637	21	0	7.2151785	7.2151785	4.471344	4.471344	1	148.24899	11	0	0	11	0	0	0	0	0	0	0	11	7.9413114	7.9413114	5.4318519	5.4318519	0	0.68403846	4.4594316	46	1.9786843	0.60018295	-0.60018295	0.1033498	0.10876044	1	0.63166356	0	0	0.36833647	0	185.28217	1	0.63166356	0	0	0.36833647	0	185.28217	117.03599	0	0	68.246178	0	0.10350584	0.10797342	0	0	1	0	6	1	1	4	0	9.090909	5.625	3.7869823	7.1800485	4.3262544	2.8439281	2.8238833	-3.9196801	0.054571055	-37678.824	-203523	-5.41502	-9.2820702	9.2820702	0.25105	30.028688	17.491312	5.0363464	0.024282772	0.023621777	-0.00029281815	0.0056195115	1412.3329	1270.811	97.079948	44.441898	3.0865452	0	0	0	0	11	0	0	0	0	173.89345	0	0	0.21634232	-35759.219	-202200.06	-6.8719602	-9.5220604	9.5220604	0.35925999	3.41927	0	0	0	0	3.185575	18.868406	0	88.215919	56.605217	33.326015	4.9671001	0	0	0	3.185575	0	163.68954	0	33.326015	394.30908	274.57114	119.73796	394.30908	0	164.46811	72.082253	154.83318	92.385857	0.69633478	0.30366522	1	0	0.41710454	0.18280646	214.972	0	0.5905962	185.28217	251.01584	0.43436244	0	2.6042447	1.3134919	0.031458978	0	0	0	0	0	645.125	371.25	297.125	286.75	271.125	201.5	95.25	27.375	0.5	0.5	1	0.5	0.5	1	-2.1165807	-2.0879958	-2.0645976	-1.2685807	-1.2399958	-1.2165976	1.2132294	82.625	28.625	3.125	0	0	0	0	0	0	0	0.081743225	0.15249619	0.43436244	0.47439215	0.40265229	0.43555421	0.57721162	0.72428608	0.13600151	0.66566414	2.5739424	0	0	0	0	0	1.3265802	355.4252	471.5	623	155.125	3.875	0	0	0	0	0	540.375	126.5	0.75	0	0	0	0	0	0.811212	0.066774093	3.149158	1.0998573	0.81376398	182.75	4.8594999
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