
  
    <div class="codehilite"><pre><span></span><span class="gd">--- a</span>
<span class="gi">+++ b/BBB_raw_data_tabSep.txt</span>
<span class="gu">@@ -0,0 +1,210 @@</span>
<span class="gi">+tpsa	nbasic	negative	vsa_hyd	a_aro	weight	peoe_vsa.0	peoe_vsa.1	peoe_vsa.2	peoe_vsa.3	peoe_vsa.4	peoe_vsa.5	peoe_vsa.6	peoe_vsa.0.1	peoe_vsa.1.1	peoe_vsa.2.1	peoe_vsa.3.1	peoe_vsa.4.1	peoe_vsa.5.1	peoe_vsa.6.1	a_acc	a_acid	a_base	vsa_acc	vsa_acid	vsa_base	vsa_don	vsa_other	vsa_pol	slogp_vsa0	slogp_vsa1	slogp_vsa2	slogp_vsa3	slogp_vsa4	slogp_vsa5	slogp_vsa6	slogp_vsa7	slogp_vsa8	slogp_vsa9	smr_vsa0	smr_vsa1	smr_vsa2	smr_vsa3	smr_vsa4	smr_vsa5	smr_vsa6	smr_vsa7	tpsa.1	logp.o.w.	frac.anion7.	frac.cation7.	andrewbind	rotatablebonds	mlogp	clogp	mw	nocount	hbdnr	rule.of.5violations	alert	prx	ub	pol	inthb	adistm	adistd	polar_area	nonpolar_area	psa_npsa	tcsa	tcpa	tcnp	ovality	surface_area	volume	most_negative_charge	most_positive_charge	sum_absolute_charge	dipole_moment	homo	lumo	hardness	ppsa1	ppsa2	ppsa3	pnsa1	pnsa2	pnsa3	fpsa1	fpsa2	fpsa3	fnsa1	fnsa2	fnsa3	wpsa1	wpsa2	wpsa3	wnsa1	wnsa2	wnsa3	dpsa1	dpsa2	dpsa3	rpcg	rncg	wpcs	wncs	sadh1	sadh2	sadh3	chdh1	chdh2	chdh3	scdh1	scdh2	scdh3	saaa1	saaa2	saaa3	chaa1	chaa2	chaa3	scaa1	scaa2	scaa3	ctdh	ctaa	mchg	achg	rdta	n_sp2	n_sp3	o_sp2	o_sp3	logBBB</span>
<span class="gi">+12.03	1	0	167.067	0	156.293	76.94749	43.44619	0	0	0	0	17.23803	18.74768	43.50657	0	0	0	0	0	0	0	1	0	0	5.682576	5.682576	0	0	18.01075	0	3.981969	0	4.410796	32.89719	0	0	113.2104	33.32602	0	18.01075	4.410796	3.981969	0	113.2104	0	66.22321	16.61	2.948	0	0.999	3.4	3	2.50245	2.97	155.285568	1	1	0	0	0	0	0	0	0	0	21.124201	379.07019	0.0557	0.0097	0.1842	0.0103	1.096	400.194397	656.065002	-0.6174	0.3068	3.8918	1.1898	-9.6672	3.4038	6.5355	349.139008	679.383179	30.970501	51.055401	-99.347702	-10.4876	0.8724	1.6976	0.0774	0.1276	-0.2482	-0.0262	139.723495	271.885406	12.3942	20.4321	-39.7584	-4.1971	298.083588	778.731018	41.458	0.1577	0.3173	2.3805	1.9117	15.0988	15.0988	0.0377	0.3068	0.3068	&quot;0	0008&quot;	4.6321	4.6321	0.0116	6.0255	6.0255	0.0151	-0.6174	-0.6174	-0.0015	-3.7199	-3.7199	-0.0093	1	1	0.9241	0.9241	1	0	6.0255	0	0	1.08</span>
<span class="gi">+49.330002	0	0	92.64243	6	151.165	38.24339	25.52006	0	8.619013	23.2737	0	0	49.01962	0	0	0	0	13.56692	7.904431	2	0	0	13.56692	0	0	5.682576	28.1076	13.56692	25.38523	23.26954	23.86222	0	0	0	0	70.57274	0	41.32619	23.86222	25.38523	0	5.243428	20.7675	70.57274	5.258784	33.32602	49.33	0.889	0.001	0	-3.3	2	1.05973	0.494	151.166428	3	2	0	0	1	3	2	0	395.375702	10.8921	117.408096	247.537094	0.4743	0.0134	0.0417	0.0198	1.1173	364.945312	555.096924	-0.8397	0.4967	4.8925	4.2109	-8.9618	0.1942	4.578	223.130997	545.832825	42.303001	141.814301	-346.912292	-44.0368	0.6114	1.4957	0.1159	0.3886	-0.9506	-0.1207	81.430603	199.199097	15.4383	51.754398	-126.603996	-16.070999	81.316704	892.745117	86.339798	0.203	0.3433	1.3116	2.2546	45.216301	22.6082	0.1239	0.796	0.398	0.0022	17.619499	8.8098	0.0483	65.623596	32.811798	0.1798	-0.8371	-0.4185	-0.0023	-27.514299	-13.7571	-0.0754	2	2	1.2685	1.042	1	0	6.5681	32.010201	33.613499	-0.4</span>
<span class="gi">+50.529999	1	0	295.167	15	366.485	58.05473	124.7402	21.65084	8.619013	17.44054	0	8.619013	83.82487	49.01962	0	0	5.682576	2.503756	2.640647	2	0	1	8.186332	0	0	5.682576	43.56089	0	14.1242	34.79628	0	76.245	3.185575	9.507346	0	148.1258	75.47363	28.27417	12.63166	27.78542	0	8.429003	29.58226	235.0587	76.245	0	51.73	4.439	0	0.986	12.8	8	4.66091	5.136999	365.479401	5	1	1	0	6	5.3	3	0	1364.551392	25.6784	82.094299	637.724182	0.1287	0.0111	0.0972	0.0125	1.3005	719.818481	1224.455322	-0.8012	0.5414	7.9796	3.5234	-8.6271	0.0589	4.343	517.821777	2066.018555	63.950298	201.996704	-805.931091	-43.758701	0.7194	2.8702	0.0888	0.2806	-1.1196	-0.0608	372.737701	1487.158325	46.0326	145.401001	-580.124084	-31.498301	315.825104	2871.949707	107.7089	0.1357	0.2008	1.1351	1.5725	16.7192	16.7192	0.0232	0.455	0.455	&quot;0	0006&quot;	7.6077	7.6077	0.0106	57.543999	14.386	0.0799	-1.3671	-0.3418	-0.0019	-21.789801	-5.4475	-0.0303	1	4	1.2562	1.2562	0.25	26.973301	10.8567	0	27.545099	0.22</span>
<span class="gi">+37.389999	0	0	319.1122	15	382.552	62.23933	124.7402	13.19232	21.78564	0	0	8.619013	83.82487	68.78024	0	0	5.682576	0	2.640647	2	0	1	8.186332	0	0	5.682576	28.3247	0	14.1242	34.79628	0	76.245	3.185575	0	0	144.0354	75.47363	55.46144	3.124314	27.78542	0	8.429003	21.40142	235.0587	76.245	31.27769	38.59	5.254	0	0.986	12.8	8	3.82458	5.877599	381.543976	4	1	1	0	2	5.3	3	0	702.638672	10.0232	65.088997	667.971313	0.0974	0.0108	0.1218	0.0119	1.3013	733.060303	1257.200195	-0.7608	0.48	7.9308	3.1463	-8.5592	-0.2651	4.1471	507.61441	2012.906006	61.688999	225.445908	-893.987976	-42.032799	0.6925	2.7459	0.0842	0.3075	-1.2195	-0.0573	372.112	1475.581543	45.221802	165.265396	-655.347107	-30.812599	282.168488	2906.894043	103.721802	0.121	0.1919	0.7623	1.5302	17.2491	17.2491	0.0235	0.4354	0.4354	&quot;0	0006&quot;	7.5102	7.5102	0.0102	39.8638	13.2879	0.0544	-1.2332	-0.4111	-0.0017	-17.595699	-5.8652	-0.024	1	3	1.1962	1.1962	0.3333	21.706499	11.0017	0	15.1316	0.14</span>
<span class="gi">+37.389999	1	0	299.658	12	326.464	74.80064	118.0406	33.0019	0	0	0	8.619013	83.82487	36.76471	0	0	5.682576	0.136891	2.503756	2	0	1	8.186332	0	0	5.682576	19.64908	0	14.1242	34.79628	0	76.245	3.185575	0	0	140.7166	75.47363	26.01093	3.124314	27.78542	0	8.429003	20.33867	234.6299	76.245	0	38.59	3.8	0	0.986	10.3	8	3.27214	4.367	325.457703	4	1	0	0	2	4.2	2	0	745.509583	10.5753	66.1754	601.746277	0.11	0.0118	0.1186	0.013	1.2711	667.921814	1132.682617	-0.8567	0.4547	7.8516	3.2676	-8.6732	0.3149	4.494	509.163513	1998.874268	61.564499	158.758194	-623.25293	-39.841301	0.7623	2.9927	0.0922	0.2377	-0.9331	-0.0596	340.08139	1335.091675	41.1203	106.038101	-416.28421	-26.610901	350.405304	2622.127197	101.4058	0.1158	0.2182	0.7884	1.6795	16.0252	16.0252	0.024	0.4366	0.4366	&quot;0	0007&quot;	6.997	6.997	0.0105	42.454399	14.1515	0.0636	-1.148	-0.3827	-0.0017	-17.044701	-5.6816	-0.0255	1	3	1.2934	1.2934	0.3333	24.2061	10.8109	0	15.1333	0.69</span>
<span class="gi">+37.389999	1	0	289.7777	11	332.492	74.80064	109.5099	13.19232	21.78564	0	0	8.619013	73.54603	44.27042	0	0	5.682576	0	2.640647	2	0	1	8.186332	0	0	5.682576	21.62514	0	14.1242	34.79628	0	76.245	3.185575	0	0	103.6031	75.47363	55.46144	3.124314	27.78542	0	8.429003	18.5115	197.5163	76.245	31.27769	38.59	3.608	0	0.986	10	8	2.89481	4.2836	331.483459	4	1	0	0	2	3.6	2	0	779.291382	10.7712	69.0895	588.656921	0.1174	0.0111	0.1061	0.0125	1.2642	657.746521	1115.867188	-0.7672	0.4349	7.3305	3.2845	-8.6843	-0.031	4.3266	473.568115	1735.742554	58.499298	184.178406	-675.058777	-41.209999	0.72	2.6389	0.0889	0.28	-1.0263	-0.0627	311.487793	1141.678467	38.477699	121.1427	-444.017487	-27.1057	289.389709	2410.80127	99.709297	0.1187	0.2093	2.0505	1.676	17.2815	17.2815	0.0263	0.4349	0.4349	&quot;0	0007&quot;	7.5157	7.5157	0.0114	43.801201	14.6004	0.0666	-1.2317	-0.4106	-0.0019	-19.851299	-6.6171	-0.0302	1	3	1.2021	1.2021	0.3333	25.5529	11.1218	0	15.1333	0.44</span>
<span class="gi">+52.57	1	0	218.9835	6	277.388	68.41672	97.55945	0	8.619013	23.2737	0	8.619013	34.07461	49.75026	0	0	0	13.56692	7.904431	2	0	1	13.56692	0	0	5.682576	28.1076	13.56692	28.50954	23.26954	23.86222	55.31873	6.37115	37.73681	0	35.28637	37.73681	74.65221	26.98653	25.38523	0	11.61458	20.7675	110.76	60.57752	66.65203	53.77	2.712	0.001	0.996	10.4	8	2.60491	2.129	276.381866	4	2	0	0	1	3	2	1	1145.173828	25.6134	142.094101	438.778687	0.3238	0.0123	0.0501	0.0162	1.2166	580.872803	981.022095	-0.7834	0.5021	7.1199	3.8032	-9.1355	-0.1047	4.5154	411.311798	1464.259033	56.180698	169.561005	-603.632324	-53.221401	0.7081	2.5208	0.0967	0.2919	-1.0392	-0.0916	238.9198	850.548279	32.633801	98.493401	-350.633606	-30.9149	241.750793	2067.891357	109.4021	0.1411	0.22	1.2064	2.2431	46.881699	23.4408	0.0807	0.8018	0.4009	0.0014	18.538099	9.269	0.0319	85.0186	28.3395	0.1464	-1.2403	-0.4134	-0.0021	-33.6633	-11.2211	-0.058	2	3	1.2173	1.0155	0.6667	0	11.1189	54.364498	29.729099	-0.43</span>
<span class="gi">+40.540001	1	0	321.8241	12	421.33	73.38909	99.29238	9.020845	8.458519	10.32417	0	8.619013	75.73796	68.13466	0	0	11.90864	13.56692	7.76754	2	0	1	13.56692	0	0	0	8.458519	13.56692	28.50954	5.687611	9.121018	55.31873	30.23337	3.055104	0	141.1455	75.47363	60.91421	26.98653	40.34534	12.17612	6.37115	0	216.6191	61.00634	45.95409	41.74	4.804	0	0.946	15.9	7	4.11279	3.9986	420.330353	3	1	0	0	0	4.7	3	0	683.641418	18.801201	65.322197	621.086304	0.1052	0.0099	0.1044	0.011	1.2657	686.408508	1187.55896	-0.5033	0.3586	6.819	2.2008	-9.6532	-0.6577	4.4977	360.221893	1228.17749	46.542099	326.186798	-1112.133911	-42.756199	0.5248	1.7893	0.0678	0.4752	-1.6202	-0.0623	247.259293	843.031494	31.946899	223.8974	-763.378174	-29.3482	34.035099	2340.311523	89.298203	0.1052	0.1476	1.2044	2.778	11.451	11.451	0.0167	0.3586	0.3586	&quot;0	0005&quot;	4.1064	4.1064	0.006	53.871201	17.9571	0.0785	-1.2752	-0.4251	-0.0019	-21.926001	-7.3087	-0.0319	1	3	0.8619	0.8619	0.3333	0	4.4417	30.6103	18.819201	1.38</span>
<span class="gi">+15.27	1	0	304.6516	12	357.566	98.59877	72.39125	0	0	0	0	17.23803	99.40089	44.27042	19.76062	0	0	0	0	0	0	1	0	0	5.682576	5.682576	13.3991	0	21.13507	0	3.981969	36.87916	0	36.34338	0	123.5023	75.47363	69.95258	0	18.01075	7.776516	3.981969	5.513495	198.9759	36.87916	96.13026	19.85	5.451	0	0.999	12.9	4	4.63975	6.167	356.555695	2	1	1	0	0	4.2	4	0	0	0	15.4712	614.863525	0.0252	0.0106	0.4319	0.0109	1.2183	630.334717	1106.561523	-0.6276	0.3063	6.6824	1.6747	-7.5469	-0.0835	3.7317	395.785492	1322.404785	44.164501	234.549194	-783.679077	-24.876301	0.6279	2.0979	0.0701	0.3721	-1.2433	-0.0395	249.477295	833.557617	27.8384	147.844498	-493.980103	-15.6804	161.236298	2106.083984	69.040802	0.0917	0.1878	0.7974	1.2721	8.699	8.699	0.0138	0.3063	0.3063	&quot;0	0005&quot;	2.6643	2.6643	0.0042	6.7721	6.7721	0.0107	-0.6276	-0.6276	-0.001	-4.2504	-4.2504	-0.0067	1	1	0.9339	0.9339	1	0	6.7721	0	0	0.75</span>
<span class="gi">+32.779999	1	0	252.9569	6	251.35	85.5588	97.58976	7.411346	0	0	0	27.81852	62.00516	24.50981	0	0	13.56692	2.503756	0	2	0	1	16.07068	0	0	0	27.65803	0	14.1242	10.44095	0	18.43958	3.185575	98.69156	0	70.57274	3.981969	95.75768	26.98653	14.1242	0	12.41097	0	70.57274	25.75621	165.3436	33.98	2.569	0	0.976	9.5	5	2.93039	2.099	250.343643	4	0	0	0	4	3	1	0	292.907593	17.035	31.4377	507.435211	0.062	0.0115	0.1965	0.0122	1.1899	538.872925	906.223999	-0.7811	0.6368	6.1777	2.1458	-9.4164	0.2131	4.8147	423.563507	1308.332886	41.8162	115.309402	-356.175598	-25.3741	0.786	2.4279	0.0776	0.214	-0.661	-0.0471	228.246902	705.025208	22.5336	62.1371	-191.933395	-13.6734	308.254211	1664.508423	67.1903	0.2062	0.2529	0.6876	0.2897	0	0	0	0	0	0	0	0	0	30.292	10.0973	0.0562	-1.1467	-0.3822	-0.0021	-12.6059	-4.202	-0.0234	0	3	0	0	0	0	4.3804	23.1112	3.9461	0.88</span>
<span class="gi">+64.160004	0	0	280.438	9	412.509	149.2843	95.57485	17.47936	6.699551	0	24.14009	17.23803	41.91243	0	10.88526	0.136891	17.811	13.56692	0	2	0	3	24.45218	0	5.682576	5.682576	51.90007	0	19.90984	30.30762	32.98323	73.75832	2.756747	15.67644	4.410796	60.33873	113.2104	48.28613	53.50618	37.68102	9.121018	13.10987	7.409175	166.14	81.34502	33.32602	64.75	3.273	0	0.89	20.700001	4	3.53582	2.711024	410.495636	6	0	0	0	5	5.3	2	0	2746.165527	78.362198	94.007202	623.217224	0.1508	0.0119	0.0906	0.0137	1.2707	717.224426	1260.964478	-0.5454	0.473	8.5215	6.7321	-9.07	-0.5634	4.2533	482.730103	2056.781006	56.1437	234.494202	-999.115723	-42.820499	0.6731	2.8677	0.0783	0.3269	-1.393	-0.0597	346.2258	1475.173462	40.267601	168.184906	-716.590088	-30.711901	248.235901	3055.896729	98.964203	0.111	0.128	0.6629	1.8461	0	0	0	0	0	0	0	0	0	92.526398	18.505301	0.129	-1.6204	-0.3241	-0.0023	-25.283899	-5.0568	-0.0353	0	5	0	0	0	36.556702	5.568	24.264299	27.6182	0.98</span>
<span class="gi">+26.790001	1	0	373.5283	12	411.614	88.09194	135.1378	52.7693	8.458519	0	0	17.23803	57.72093	75.27301	0	0	0	13.56692	0	1	0	2	13.56692	0	0	0	21.85762	0	9.372942	5.687611	0	110.6375	27.04779	35.99866	0	123.5023	56.60522	71.05905	30.11084	0	6.225782	3.185575	5.513495	180.1075	116.3251	98.44274	29.19	4.327	0	0.868	16.700001	7	3.7841	4.8027	409.598175	4	0	0	0	0	4.7	4	0	350.144409	12.4373	31.2593	699.21698	0.0447	0.0108	0.253	0.0113	1.264	730.476318	1306.354126	-0.5972	0.3224	7.9102	0.5139	-7.7622	-0.608	3.5771	559.337097	2212.221924	53.064999	171.139206	-676.868713	-27.910999	0.7657	3.0285	0.0726	0.2343	-0.9266	-0.0382	408.582489	1615.975708	38.762699	125.0131	-494.436493	-20.3883	388.197906	2889.090576	80.975899	0.0815	0.151	0.5327	0	0	0	0	0	0	0	0	0	0	31.2593	10.4198	0.0428	-1.2188	-0.4063	-0.0017	-12.0997	-4.0332	-0.0166	0	3	0	0	0	0	13.6002	17.6591	0	0.83</span>
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</pre></div>