Name	TestTria	Potency	ISIZ	IAC	AAC	ZM1	ZM1V	ZM2	ZM2V	Qindex	SNar	HNar	GNar	Xt	Dz	Ram	Pol	LPRS	VDA	MSD	SMTI	SMTIV	GMTI	GMTIV	Xu	SPI	W	WA	RDSUM	Har	QW	TI1	TI2	HyDp	RHyDp	VAR82	ww	Rww	D_D	Wap	WhetZ	Whetm	Whetv	Whete	Whetp	J	JhetZ	Jhetm	Jhetv	Jhete	Jhetp	X0	X1	X2	X3	X4	X5	X0A	X1A	X2A	X3A	X4A	X5A	X0v	X1v	X2v	X3v	X4v	X5v	X0Av	X1Av	X2Av	X3Av	X4Av	X5Av	X0sol	X1sol	X2sol	X3sol	X4sol	X5sol	XMOD	RDCHI	RDSQ	S0K	S1K	S2K	S3K	PHI	BLI	PW2	PW3	PW4	PW5	PJI2	CSI	ECC	AECC	DECC	MDDD	UNIP	CENT	VAR	BAC	Lop	ICR	IDE	IDM	IDDE	IDDM	IDET	IDMT	IVDE	IVDM	HVcpx	HDcpx	Uindex	Vindex	Xindex	Yindex	IC0	TIC0	SIC0	CIC0	BIC0	IC1	TIC1	SIC1	CIC1	BIC1	IC2	TIC2	SIC2	CIC2	BIC2	IC3	TIC3	SIC3	CIC3	BIC3	IC4	TIC4	SIC4	CIC4	BIC4	IC5	TIC5	SIC5	CIC5	BIC5	LP1	STN	Eig1Z	Eig1m	Eig1v	Eig1e	Eig1p	SEigZ	SEigm	SEigv	SEige	SEigp	AEigZ	AEigm	AEigv	AEige	AEigp	VEA1	VEA2	VRA1	VRA2	VED1	VED2	VRD1	VRD2	VEZ1	VEZ2	VRZ1	VRZ2	VEm1	VEm2	VRm1	VRm2	VEv1	VEv2	VRv1	VRv2	VEe1	VEe2	VRe1	VRe2	VEp1	VEp2	VRp1	VRp2	NGS	MPC03	MPC04	MPC05	MPC06	MPC07	MPC08	MPC09	MPC10	piPC03	piPC04	piPC05	piPC06	piPC07	piPC08	piPC09	piPC10	TPC	piID	PCR	PCD	CID	BID	D_Dr03	D_Dr04	D_Dr05	D_Dr06	D_Dr07	D_Dr08	D_Dr09	D_Dr10	D_Dr11	D_Dr12	T_N__N_	T_N__O_	T_N__S_	T_N__P_	T_N__F_	T_N__Cl_	T_N__Br_	T_N__I_	T_O__O_	T_O__S_	T_O__P_	T_O__F_	T_O__Cl_	T_O__Br_	T_O__I_	T_S__S_	T_S__P_	T_S__F_	T_S__Cl_	T_S__Br_	T_S__I_	T_P__P_	T_P__F_	T_P__Cl_	T_P__Br_	T_P__I_	T_F__F_	T_F__Cl_	T_F__Br_	T_F__I_	T_Cl__Cl_	T_Cl__Br_	T_Cl__I_	T_Br__Br_	T_Br__I_	T_I__I_	_OBSTAT_
1-2-dinitrobenzene	0	1.25	64	30.49	1.906	56	262	63	227	7	7.167	1.636	1.817	0.028	29	4	16	41.114	31.333	0.272	756	2002	642	3949	11.806	37.31	188	2.848	30.433	18.973	158	0	1.711	208	10.967	332	1160	11.326	42.346	502	125.143	125.166	220.162	125.378	249.396	2.541	3.746	3.746	2.306	3.74	2.069	9.138	5.626	5.1	3.587	2.844	2.103	0.761	0.469	0.319	0.189	0.129	0.096	5.837	3.005	2.003	1.275	0.773	0.424	0.486	0.25	0.125	0.067	0.035	0.019	9.138	5.626	5.1	3.587	2.844	2.103	37.553	2.255	64.679	30	8.46	3.175	1.708	2.238	0.751	0.576	0.331	0.175	0.088	0.667	98	52	4.333	0.667	5.333	22	112	16	21	1.258	1.459	2.282	5.89	1.918	3.559	150.607	1107.307	1.585	4.418	2.281	1.466	21.634	0.544	0.763	1.776	1.906	30.49	0.476	2.094	0.434	2.25	36	0.563	1.75	0.512	2.5	40	0.625	1.5	0.569	2.75	44	0.688	1.25	0.626	2.75	44	0.688	1.25	0.626	2.75	44	0.688	1.25	0.626	2.323	1.792	21.49	21.494	38.747	21.53	44.284	1.286	1.283	-4.691	1.275	-5.978	0	0	0	0	0	3.178	0.265	43.809	3.651	3.414	0.285	46.137	3.845	3.425	0.285	45.347	3.779	3.425	0.285	45.348	3.779	3.372	0.281	48.251	4.021	3.425	0.285	45.354	3.78	3.36	0.28	48.838	4.07	16	19	22	22	12	9	4	4	0	48.75	79.875	119.813	91.125	98.719	45.563	68.344	0	132	611.188	4.63	5.403	23.243	12.446	0	0	0	38.895	0	0	0	0	0	0	3	16	0	0	0	0	0	0	20	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	01101    0    0    0
1-3-dinitrobenzene	0	0.762	75.059	34.039	1.891	56	240	62	216	7	7.167	1.636	1.817	0.028	29	4	15	41.681	32.833	0.29	792	2006	678	3909	11.962	35.398	197	2.985	30.017	18.785	162.5	0	2.011	232	10.829	323	1085	11.392	44.219	502	135.857	135.885	246.775	136.116	281.145	2.402	3.455	3.454	2.092	3.449	1.869	9.138	5.609	5.175	3.641	2.478	1.943	0.761	0.467	0.323	0.202	0.13	0.088	5.915	3.034	2.066	1.271	0.731	0.44	0.493	0.253	0.129	0.071	0.038	0.02	9.138	5.609	5.175	3.641	2.478	1.943	37.452	2.287	63.598	37.033	8.769	3.381	2.077	2.471	0.758	0.581	0.32	0.142	0.08	1	112	59	4.917	0.778	5.444	25	94	16	21	1.258	1.855	2.474	5.864	1.555	3.559	163.253	1155.305	1.888	4.147	2.443	1.46	21.824	0.504	0.728	1.539	1.891	34.039	0.454	2.279	0.424	2.837	51.059	0.68	1.333	0.636	3.281	59.059	0.787	0.889	0.736	3.725	67.059	0.893	0.444	0.835	3.837	69.059	0.92	0.333	0.86	3.837	69.059	0.92	0.333	0.86	2.288	1.792	23.435	23.44	44.286	23.481	50.977	1.286	1.283	-4.691	1.275	-5.978	0	0	0	0	0	3.214	0.268	43.446	3.62	3.415	0.285	45.667	3.806	3.419	0.285	45.35	3.779	3.419	0.285	45.351	3.779	3.35	0.279	48.903	4.075	3.419	0.285	45.36	3.78	3.337	0.278	49.554	4.129	16	18	19	22	17	12	4	0	0	44.25	68.625	110.813	99.563	101.25	30.375	0	0	132	510.625	3.868	4.269	23.242	12.42	0	0	0	38.895	0	0	0	0	0	0	4	20	0	0	0	0	0	0	24	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	01101    0    0    0
1-4-dinitrobenzene	0	0.203	64	30.49	1.906	56	262	62	226	7	7.167	1.636	1.817	0.028	29	4	15	42.183	34.333	0.31	828	2218	714	4597	12.137	35.214	206	3.121	29.738	18.684	164	0	2.113	260.5	10.75	314	1019	11.49	46.695	502	137.143	137.166	232.162	137.378	261.396	2.295	3.394	3.394	2.184	3.389	1.972	9.138	5.609	5.163	3.702	2.478	1.653	0.761	0.467	0.323	0.206	0.138	0.083	5.837	2.999	2.031	1.271	0.696	0.408	0.486	0.25	0.127	0.071	0.039	0.02	9.138	5.609	5.163	3.702	2.478	1.653	37.452	2.31	62.932	27	8.46	3.175	1.924	2.238	0.75	0.584	0.32	0.132	0.066	0.75	126	66	5.5	1.167	6.444	28	76	16	21	1.258	1.918	2.613	5.832	1.459	3.554	172.478	1201.403	1.585	4.418	2.543	1.453	22.023	0.474	0.701	1.39	1.906	30.49	0.476	2.094	0.434	2.25	36	0.563	1.75	0.512	2.25	36	0.563	1.75	0.512	2.25	36	0.563	1.75	0.512	2.25	36	0.563	1.75	0.512	2.25	36	0.563	1.75	0.512	2.278	1.792	23.688	23.692	41.267	23.73	46.853	1.286	1.283	-4.691	1.275	-5.978	0	0	0	0	0	3.226	0.269	43.338	3.611	3.408	0.284	45.617	3.801	3.417	0.285	44.963	3.747	3.417	0.285	44.965	3.747	3.36	0.28	48.125	4.01	3.417	0.285	44.972	3.748	3.349	0.279	48.747	4.062	16	18	18	20	20	16	0	0	0	47.25	70.875	113.063	131.625	151.875	0	0	0	132	573.688	4.346	4.98	23.242	12.4	0	0	0	38.895	0	0	0	0	0	0	5	24	0	0	0	0	0	0	28	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	01101    0    0    0
1-4-dinitrobenzene	0	1.3	64	30.49	1.906	56	262	62	226	7	7.167	1.636	1.817	0.028	29	4	15	42.183	34.333	0.31	828	2218	714	4597	12.137	35.214	206	3.121	29.738	18.684	164	0	2.113	260.5	10.75	314	1019	11.49	46.695	502	137.143	137.166	232.162	137.378	261.396	2.295	3.394	3.394	2.184	3.389	1.972	9.138	5.609	5.163	3.702	2.478	1.653	0.761	0.467	0.323	0.206	0.138	0.083	5.837	2.999	2.031	1.271	0.696	0.408	0.486	0.25	0.127	0.071	0.039	0.02	9.138	5.609	5.163	3.702	2.478	1.653	37.452	2.31	62.932	27	8.46	3.175	1.924	2.238	0.75	0.584	0.32	0.132	0.066	0.75	126	66	5.5	1.167	6.444	28	76	16	21	1.258	1.918	2.613	5.832	1.459	3.554	172.478	1201.403	1.585	4.418	2.543	1.453	22.023	0.474	0.701	1.39	1.906	30.49	0.476	2.094	0.434	2.25	36	0.563	1.75	0.512	2.25	36	0.563	1.75	0.512	2.25	36	0.563	1.75	0.512	2.25	36	0.563	1.75	0.512	2.25	36	0.563	1.75	0.512	2.278	1.792	23.688	23.692	41.267	23.73	46.853	1.286	1.283	-4.691	1.275	-5.978	0	0	0	0	0	3.226	0.269	43.338	3.611	3.408	0.284	45.617	3.801	3.417	0.285	44.963	3.747	3.417	0.285	44.965	3.747	3.36	0.28	48.125	4.01	3.417	0.285	44.972	3.748	3.349	0.279	48.747	4.062	16	18	18	20	20	16	0	0	0	47.25	70.875	113.063	131.625	151.875	0	0	0	132	573.688	4.346	4.98	23.242	12.4	0	0	0	38.895	0	0	0	0	0	0	5	24	0	0	0	0	0	0	28	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	01101    0    0    0
2-3-5-6-tetrachloro-1-4-dinitrobenzene	0	2.74	64	30.49	1.906	80	292.42	96	268.444	11	8.789	1.5	1.732	0.012	38.333	8	29	61.881	48.75	0.231	1508	3334.198	1286	5811.076	15.334	533.097	390	3.25	48.905	27.765	320.667	0	1.612	481.5	16.483	630	2187	17.946	80.448	998	241.748	240.931	410.671	268.316	441.689	2.944	4.642	4.656	2.982	4.258	2.811	12.619	7.285	7.079	5.627	4.788	2.804	0.789	0.455	0.295	0.176	0.12	0.07	10.063	4.945	3.979	3.248	2.038	1.078	0.629	0.309	0.166	0.101	0.051	0.027	14.619	8.44	8.413	7.615	6.706	4.061	60.212	2.443	106.345	36	13.571	4.789	2.298	4.062	0.927	0.61	0.381	0.206	0.091	0.75	162	86	5.375	0.969	8.25	38	172	24	69	1.125	1.906	2.539	6.749	1.906	3.973	304.697	2632.177	1.5	4.625	2.461	1.564	34.008	0.552	0.782	1.799	1.906	30.49	0.476	2.094	0.434	2.25	36	0.563	1.75	0.512	2.25	36	0.563	1.75	0.512	2.25	36	0.563	1.75	0.512	2.25	36	0.563	1.75	0.512	2.25	36	0.563	1.75	0.512	2.473	1.792	31.451	31.357	54.919	34.728	60.023	3.874	3.928	-4.557	2.114	-5.207	0	0	0	0	0	3.556	0.222	69.067	4.317	3.938	0.246	72.127	4.508	3.943	0.246	70.66	4.416	3.943	0.246	70.626	4.414	3.879	0.242	76.046	4.753	3.943	0.246	71.89	4.493	3.857	0.241	76.754	4.797	24	32	40	40	34	30	8	0	0	74.25	129.375	194.063	222.75	258.188	91.125	0	0	240	1048.75	4.37	9.119	30.599	16.382	0	0	0	54.362	0	0	0	0	0	0	5	24	0	0	0	28	0	0	28	0	0	0	72	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	24	0	0	0	0	0	01101    0    0    0
2-3-5-6-tetrachlorophenol	0	2.222	48.106	22.596	1.738	54	116.42	63	120.444	8	6.186	1.535	1.755	0.045	24.333	5	17	35.44	25.455	0.264	569	849.309	465	923.852	10.543	37.47	140	2.545	27.317	17.531	108.333	0	0.952	140.5	10.1	260	809	8.61	32.914	395	81.618	81.058	118.19	99.124	114.239	2.625	4.376	4.4	3.266	3.755	3.364	8.594	5.037	4.768	4.197	2.531	1.523	0.781	0.458	0.298	0.21	0.127	0.076	8.06	4.069	3.387	2.643	1.36	0.803	0.733	0.37	0.212	0.132	0.068	0.04	10.594	6.191	6.176	6.22	3.753	2.441	43.499	2.074	58.822	32.243	9.413	3.369	1.732	2.883	1.11	0.61	0.378	0.157	0.068	0.667	89	47	4.273	0.529	4.314	20	60	11	26	0.832	1.322	2.107	5.643	2.732	3.438	115.905	790.047	1.349	3.641	2.203	1.436	18.944	0.6	0.822	2.005	1.738	22.596	0.47	1.962	0.435	2.47	32.106	0.667	1.231	0.617	2.777	36.106	0.751	0.923	0.694	3.085	40.106	0.834	0.615	0.771	3.085	40.106	0.834	0.615	0.771	3.085	40.106	0.834	0.615	0.771	2.365	1.792	15.42	15.316	22.582	18.774	21.925	2.838	2.894	-0.819	1.088	-0.424	0	0	0	0	0	3.092	0.281	35.728	3.248	3.274	0.298	40.509	3.683	3.283	0.298	39.822	3.62	3.284	0.299	39.771	3.616	3.241	0.295	42.313	3.847	3.263	0.297	41.221	3.747	3.24	0.295	42.098	3.827	16	20	20	20	14	4	0	0	0	48.75	73.125	109.688	96.188	30.375	0	0	0	116	411.625	3.548	3.333	21.063	11.511	0	0	0	33.733	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	14	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	24	0	0	0	0	0	01101    0    0    0
2-3-5-6-tetrafluorophenol	0	1.167	48.106	22.596	1.738	54	310	63	220	8	6.186	1.535	1.755	0.045	29	5	17	35.44	25.455	0.264	569	1802	465	3952	10.543	37.47	140	2.545	27.317	17.531	108.333	0	0.952	140.5	10.1	260	809	8.61	32.914	395	94.167	92.79	177.104	94.975	208.337	2.625	3.91	3.956	2.333	3.884	2.031	8.594	5.037	4.768	4.197	2.531	1.523	0.781	0.458	0.298	0.21	0.127	0.076	5.036	2.557	1.817	1.089	0.561	0.284	0.458	0.232	0.114	0.054	0.028	0.014	4.594	2.727	1.951	1.151	0.729	0.429	34.261	2.074	58.822	32.243	8.023	2.515	1.194	1.834	0.697	0.61	0.378	0.157	0.068	0.667	89	47	4.273	0.529	4.314	20	60	11	26	0.832	1.322	2.107	5.643	2.732	3.438	115.905	790.047	1.349	3.641	2.203	1.436	18.944	0.6	0.822	2.005	1.738	22.596	0.47	1.962	0.435	2.47	32.106	0.667	1.231	0.617	2.777	36.106	0.751	0.923	0.694	3.085	40.106	0.834	0.615	0.771	3.085	40.106	0.834	0.615	0.771	3.085	40.106	0.834	0.615	0.771	2.365	1.792	17.81	17.544	34.161	17.966	40.423	1.583	1.721	-6.71	1.502	-9.834	0	0	0	0	0	3.092	0.281	35.728	3.248	3.274	0.298	40.509	3.683	3.269	0.297	40.863	3.715	3.27	0.297	40.759	3.705	3.209	0.292	44.361	4.033	3.268	0.297	40.924	3.72	3.197	0.291	44.982	4.089	16	20	20	20	14	4	0	0	0	48.75	73.125	109.688	96.188	30.375	0	0	0	116	411.625	3.548	3.333	21.063	11.511	0	0	0	33.733	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	14	0	0	0	0	0	0	0	0	0	0	0	0	0	0	24	0	0	0	0	0	0	0	0	0	01101    0    0    0
2-3-5-trichlorphenol	0	2.373	48.106	23.086	1.776	48	108.815	54	109.333	7	5.781	1.579	1.783	0.056	22	4	13	30.765	22	0.281	456	717.037	372	809.592	9.613	20.125	110	2.444	23.283	15.422	84	0	0.962	107.5	8.8	208	634	7.095	26.524	314	65.613	65.236	93.006	77.433	90.882	2.487	4.073	4.091	3.097	3.575	3.161	7.724	4.609	4.39	3.343	2.356	1.305	0.772	0.461	0.314	0.209	0.139	0.082	7.004	3.579	2.942	1.984	1.134	0.61	0.7	0.358	0.21	0.124	0.067	0.038	9.224	5.475	5.503	4.612	3.288	1.907	37.758	2.027	49.681	33.347	8.139	2.964	1.768	2.412	1.074	0.597	0.342	0.153	0.065	0.667	76	40	4	0.4	3.6	18	40	10	17	0.861	1.371	2.063	5.35	1.895	3.301	92.854	588.526	1.522	3.543	2.136	1.399	16.45	0.597	0.818	1.963	1.776	23.086	0.48	1.925	0.444	2.661	34.596	0.719	1.039	0.665	3.181	41.351	0.86	0.52	0.795	3.7	48.106	1	0	0.925	3.7	48.106	1	0	0.925	3.7	48.106	1	0	0.925	2.307	1.792	13.644	13.567	19.58	16.131	19.222	2.191	2.233	-0.852	0.878	-0.617	0	0	0	0	0	2.98	0.298	31.09	3.109	3.123	0.312	34.766	3.477	3.129	0.313	34.341	3.434	3.13	0.313	34.305	3.43	3.089	0.309	36.316	3.632	3.112	0.311	35.356	3.536	3.087	0.309	36.178	3.618	14	16	17	16	11	2	0	0	0	41.25	64.125	92.813	75.938	15.188	0	0	0	96	337.813	3.519	2.727	19.225	10.536	0	0	0	29.867	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	11	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	12	0	0	0	0	0	01101    0    0    0
2-3-5-trimethylphenol	0	0.36	98.107	26.559	1.207	48	110	54	112	7	5.781	1.579	1.783	0.056	21	4	13	30.765	22	0.281	456	736	372	863	9.613	20.125	110	2.444	23.283	15.422	84	0	0.962	107.5	8.8	208	634	7.095	26.524	314	83.083	83.089	93.911	83.097	96.084	2.487	3.383	3.383	3.072	3.382	3.019	7.724	4.609	4.39	3.343	2.356	1.305	0.772	0.461	0.314	0.209	0.139	0.082	6.602	3.378	2.726	1.784	1.017	0.537	0.66	0.338	0.195	0.112	0.06	0.034	7.724	4.609	4.39	3.343	2.356	1.305	28.232	2.027	49.681	25.04	7.291	2.429	1.383	1.771	1.013	0.597	0.342	0.153	0.065	0.667	76	40	4	0.4	3.6	18	40	10	17	0.861	1.371	2.063	5.35	1.895	3.301	92.854	588.526	1.522	3.543	2.136	1.399	16.45	0.597	0.818	1.963	1.207	26.559	0.271	3.252	0.26	2.207	48.544	0.495	2.253	0.475	2.856	62.823	0.64	1.604	0.615	3.163	69.578	0.709	1.297	0.681	3.811	83.843	0.855	0.648	0.821	3.811	83.843	0.855	0.648	0.821	2.307	1.792	17.357	17.359	19.769	17.36	20.289	0.25	0.249	-0.953	0.248	-1.195	0	0	0	0	0	2.98	0.298	31.09	3.109	3.123	0.312	34.766	3.477	3.103	0.31	35.757	3.576	3.103	0.31	35.757	3.576	3.088	0.309	36.365	3.637	3.103	0.31	35.758	3.576	3.084	0.308	36.463	3.646	14	16	17	16	11	2	0	0	0	41.25	64.125	92.813	75.938	15.188	0	0	0	96	337.813	3.519	2.727	19.225	10.536	0	0	0	29.867	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	0	0	0	01101    0    0    0
2-3-dichlorophenol	0	1.276	48.106	22.596	1.738	42	101.21	47	100.222	6	5.375	1.636	1.817	0.068	19.667	3	11	26.007	18.222	0.291	349	585.654	283	690.592	8.582	11.533	82	2.278	19.667	13.472	62	0	0.95	75.5	7.617	164	494	5.605	20.324	243	50.314	50.092	69.755	57.322	69.14	2.413	3.873	3.888	2.99	3.486	3.019	6.853	4.215	3.745	3.114	1.848	1.072	0.761	0.468	0.312	0.222	0.142	0.089	5.947	3.102	2.358	1.74	0.788	0.395	0.661	0.345	0.197	0.124	0.061	0.033	7.853	4.793	4.449	4.174	2.281	1.297	32.219	1.96	41.594	27.765	6.867	2.56	1.357	1.953	1.034	0.586	0.345	0.137	0.054	0.333	63	33	3.667	0.444	2.469	14	38	8	10	0.881	0.918	1.903	5.037	2.503	3.152	68.515	413.016	1.585	3.434	2.064	1.357	14.065	0.622	0.838	2.09	1.738	22.596	0.47	1.962	0.435	2.661	34.596	0.719	1.039	0.665	3.181	41.351	0.86	0.52	0.795	3.7	48.106	1	0	0.925	3.7	48.106	1	0	0.925	3.7	48.106	1	0	0.925	2.264	1.792	11.613	11.565	16.266	13.205	16.209	1.544	1.572	-0.886	0.668	-0.809	0	0	0	0	0	2.85	0.317	26.623	2.958	2.968	0.33	29.422	3.269	2.969	0.33	29.244	3.249	2.969	0.33	29.222	3.247	2.934	0.326	30.67	3.408	2.959	0.329	29.867	3.319	2.932	0.326	30.609	3.401	12	14	13	12	7	2	0	0	0	36.75	52.875	75.938	50.625	15.188	0	0	0	78	274.875	3.524	2.22	17.383	9.585	0	0	0	26	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3	0	0	0	0	0	01101    0    0    0
2-3-dimethylnitrobenzene	0	0.56	86.439	31.909	1.595	52	174	59	162	7	6.474	1.61	1.801	0.039	24.5	4	15	35.886	26.545	0.278	595	1236	497	1826	10.735	27.185	146	2.655	26.8	17.202	118	0	1.572	153	9.883	264	859	9.198	34.133	399	103.81	103.82	146.683	103.915	159.883	2.509	3.539	3.538	2.639	3.535	2.455	8.431	5.126	4.675	3.626	2.564	1.597	0.766	0.466	0.312	0.201	0.135	0.089	6.496	3.333	2.476	1.773	0.933	0.478	0.591	0.303	0.165	0.098	0.049	0.027	8.431	5.126	4.675	3.626	2.564	1.597	32.654	2.141	57.072	29.65	7.894	2.806	1.438	2.014	0.909	0.588	0.347	0.161	0.07	0.667	87	46	4.182	0.595	4.132	19	83	14	18	1.16	1.495	2.209	5.63	3.096	3.436	121.495	821.953	1.936	3.999	2.229	1.434	18.976	0.566	0.786	1.856	1.595	31.909	0.369	2.726	0.348	2.358	47.154	0.546	1.964	0.514	3.109	62.174	0.719	1.213	0.678	3.446	68.929	0.797	0.875	0.752	3.746	74.929	0.867	0.575	0.817	3.746	74.929	0.867	0.575	0.817	2.318	1.792	19.542	19.544	28.166	19.561	31.031	0.643	0.642	-2.345	0.637	-2.989	0	0	0	0	0	3.08	0.28	37.279	3.389	3.274	0.298	40.282	3.662	3.269	0.297	40.479	3.68	3.269	0.297	40.48	3.68	3.236	0.294	41.85	3.805	3.269	0.297	40.482	3.68	3.225	0.293	42.186	3.835	15	18	19	18	11	8	2	0	0	45.75	70.875	102.938	81	75.938	22.781	0	0	113	453.031	4.009	3.834	21.234	11.485	0	0	0	34.381	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	0	0	0	01101    0    0    0
2-3-dimethylphenol	0	0.122	80.711	23.491	1.236	42	102	47	102	6	5.375	1.636	1.817	0.068	19	3	11	26.007	18.222	0.291	349	596	283	722	8.582	11.533	82	2.278	19.667	13.472	62	0	0.95	75.5	7.617	164	494	5.605	20.324	243	60.667	60.672	70.292	60.679	72.223	2.413	3.333	3.333	2.971	3.333	2.91	6.853	4.215	3.745	3.114	1.848	1.072	0.761	0.468	0.312	0.222	0.142	0.089	5.679	2.968	2.219	1.576	0.736	0.37	0.631	0.33	0.185	0.113	0.057	0.031	6.853	4.215	3.745	3.114	1.848	1.072	25.869	1.96	41.594	21.549	6.304	2.195	1.11	1.538	0.989	0.586	0.345	0.137	0.054	0.333	63	33	3.667	0.444	2.469	14	38	8	10	0.881	0.918	1.903	5.037	2.503	3.152	68.515	413.016	1.585	3.434	2.064	1.357	14.065	0.622	0.838	2.09	1.236	23.491	0.291	3.012	0.277	2.286	43.426	0.538	1.962	0.513	3.076	58.446	0.724	1.172	0.69	3.432	65.201	0.808	0.816	0.77	3.747	71.201	0.882	0.501	0.84	3.747	71.201	0.882	0.501	0.84	2.264	1.792	13.998	13.999	16.388	14.001	16.896	0.25	0.249	-0.953	0.248	-1.195	0	0	0	0	0	2.85	0.317	26.623	2.958	2.968	0.33	29.422	3.269	2.952	0.328	30.121	3.347	2.952	0.328	30.121	3.347	2.934	0.326	30.701	3.411	2.952	0.328	30.122	3.347	2.93	0.326	30.787	3.421	12	14	13	12	7	2	0	0	0	36.75	52.875	75.938	50.625	15.188	0	0	0	78	274.875	3.524	2.22	17.383	9.585	0	0	0	26	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	0	0	0	01101    0    0    0
2-3-dinitrophenol	0	0.463	69.487	32.367	1.904	62	294	71	254	8	7.573	1.592	1.791	0.023	32	5	19	46.011	35.077	0.255	905	2456	767	5058	12.667	65.666	228	2.923	34.833	21.136	192.333	0	1.593	255.5	12.317	402	1420	12.865	49.737	611	153	153.033	271.73	153.277	306.693	2.679	3.933	3.932	2.404	3.926	2.162	10.008	6.037	5.637	3.974	3.412	2.326	0.77	0.464	0.313	0.181	0.126	0.089	6.207	3.145	2.159	1.373	0.854	0.444	0.477	0.242	0.12	0.062	0.032	0.017	10.008	6.037	5.637	3.974	3.412	2.326	40.594	2.296	74.606	43.961	9.413	3.369	1.732	2.439	0.726	0.587	0.343	0.19	0.09	0.667	107	57	4.385	0.663	5.763	24	144	19	30	1.23	1.42	2.283	6.138	3.239	3.675	178.108	1399.46	1.826	4.475	2.267	1.496	24.435	0.554	0.775	1.835	1.904	32.367	0.466	2.183	0.427	2.822	47.977	0.69	1.265	0.633	3.22	54.732	0.788	0.868	0.722	3.617	61.487	0.885	0.471	0.811	3.852	65.487	0.942	0.235	0.864	3.852	65.487	0.942	0.235	0.864	2.37	1.792	24.279	24.285	44.149	24.324	50.223	1.536	1.532	-5.644	1.523	-7.173	0	0	0	0	0	3.276	0.252	49.442	3.803	3.554	0.273	52.359	4.028	3.562	0.274	51.668	3.974	3.562	0.274	51.669	3.975	3.508	0.27	55.166	4.244	3.562	0.274	51.676	3.975	3.496	0.269	55.807	4.293	18	22	27	26	15	12	6	4	0	54.75	93.375	136.688	111.375	121.5	68.344	68.344	0	156	718.375	4.605	6.341	25.092	13.433	0	0	0	42.762	0	0	0	0	0	0	3	23	0	0	0	0	0	0	38	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	01101    0    0    0
2-4-6-trichloro-1-3-dinitrobenzene	0	2.19	64	33.735	2.108	74	284.815	87	257.333	10	8.383	1.525	1.749	0.015	36	7	25	56.572	44.267	0.24	1293	2952.148	1101	5201.926	14.478	251.692	332	3.162	43.917	25.462	275	0	1.639	399.5	15.024	548	1911	16.21	69.533	859	208.538	207.974	357.144	227.211	388.194	2.84	4.418	4.429	2.813	4.12	2.624	11.749	6.858	6.692	4.812	4.722	2.009	0.783	0.457	0.304	0.172	0.131	0.063	9.006	4.456	3.558	2.421	1.944	0.683	0.6	0.297	0.162	0.086	0.054	0.021	13.249	7.724	7.767	5.817	6.651	2.373	54.471	2.4	95.047	45	12.291	4.385	2.246	3.593	0.891	0.603	0.361	0.203	0.075	1	141	75	5	0.8	7.618	32	184	23	54	1.161	1.806	2.465	6.559	2.84	3.88	258.873	2177.466	1.746	4.578	2.363	1.543	30.675	0.547	0.774	1.781	2.108	33.735	0.527	1.892	0.48	2.656	42.49	0.664	1.344	0.605	2.828	45.245	0.707	1.172	0.644	3	48	0.75	1	0.683	3	48	0.75	1	0.683	3	48	0.75	1	0.683	2.436	1.792	28.823	28.751	50.742	31.355	55.931	3.227	3.267	-4.59	1.904	-5.4	0	0	0	0	0	3.471	0.231	62.032	4.135	3.814	0.254	65.252	4.35	3.824	0.255	63.896	4.26	3.824	0.255	63.867	4.258	3.761	0.251	68.653	4.577	3.819	0.255	64.907	4.327	3.742	0.249	69.3	4.62	22	28	36	32	34	16	12	0	0	66.75	118.125	163.688	217.688	151.875	136.688	0	0	210	928.813	4.423	8.105	28.767	15.394	0	0	0	50.495	0	0	0	0	0	0	4	20	0	0	0	22	0	0	24	0	0	0	56	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	12	0	0	0	0	0	01101    0    0    0
2-4-6-trimethylnitrobenzene	0	0.86	104.042	35.459	1.542	58	182	66	172	8	6.879	1.565	1.774	0.032	26.5	5	17	40.862	30.667	0.267	738	1454	618	2075	11.695	49.8	184	2.788	30.85	19.252	148	0	1.482	201	11.148	322	1057	10.768	41.905	494	133.571	133.583	181.081	133.689	195.698	2.602	3.617	3.617	2.794	3.614	2.619	9.301	5.52	5.353	3.632	3.555	1.423	0.775	0.46	0.315	0.182	0.142	0.071	7.418	3.743	3.004	1.818	1.46	0.507	0.618	0.312	0.177	0.091	0.058	0.025	9.301	5.52	5.353	3.632	3.555	1.423	35.017	2.2	66.159	30.255	8.885	3.035	1.706	2.247	0.936	0.594	0.339	0.187	0.063	1	102	54	4.5	0.917	5.111	22	104	18	27	1.124	1.888	2.297	5.889	2.689	3.559	151.578	1083.654	1.888	4.075	2.226	1.466	21.674	0.56	0.783	1.832	1.542	35.459	0.341	2.982	0.324	2.282	52.478	0.504	2.242	0.48	2.729	62.758	0.603	1.795	0.574	2.848	65.513	0.63	1.675	0.599	3.208	73.777	0.709	1.316	0.675	3.208	73.777	0.709	1.316	0.675	2.358	1.792	23.183	23.185	31.993	23.203	34.941	0.643	0.642	-2.345	0.637	-2.989	0	0	0	0	0	3.189	0.266	42.533	3.544	3.414	0.284	46.267	3.856	3.404	0.284	46.765	3.897	3.404	0.284	46.765	3.897	3.375	0.281	48.178	4.015	3.404	0.284	46.767	3.897	3.363	0.28	48.537	4.045	17	20	25	20	19	6	4	0	0	50.25	86.625	113.063	126.563	60.75	45.563	0	0	135	541.563	4.012	4.584	23.076	12.459	0	0	0	38.248	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	0	0	0	01101    0    0    0
2-4-diaminophenol	0	0.127	69.487	27.977	1.646	42	118	46	117	6	5.375	1.636	1.817	0.068	20	3	10	26.215	18.667	0.302	357	716	291	1058	8.654	11.269	84	2.333	19.533	13.401	62.667	0	1.06	80	7.567	162	481	5.636	20.895	243	59.714	59.721	78.651	59.768	83.156	2.346	3.348	3.348	2.696	3.346	2.578	6.853	4.198	3.873	2.86	1.817	1.332	0.761	0.466	0.323	0.22	0.14	0.095	4.834	2.539	1.818	1.052	0.573	0.325	0.537	0.282	0.152	0.081	0.044	0.023	6.853	4.198	3.873	2.86	1.817	1.332	26.345	1.975	41.235	24.081	6.227	2.147	1.263	1.485	0.846	0.585	0.322	0.135	0.071	0.667	67	35	3.889	0.593	2.889	15	33	9	10	0.881	1.53	2.037	5.021	2.725	3.149	73.349	421.796	1.585	3.434	2.138	1.354	14.143	0.597	0.819	1.921	1.646	27.977	0.403	2.442	0.381	2.822	47.977	0.69	1.265	0.653	3.22	54.732	0.788	0.868	0.745	3.617	61.487	0.885	0.471	0.837	3.852	65.487	0.942	0.235	0.891	3.852	65.487	0.942	0.235	0.891	2.246	1.792	13.826	13.827	18.442	13.839	19.552	0.536	0.535	-1.831	0.529	-2.395	0	0	0	0	0	2.863	0.318	26.535	2.948	2.964	0.329	29.318	3.258	2.951	0.328	29.868	3.319	2.951	0.328	29.869	3.319	2.921	0.325	31.024	3.447	2.951	0.328	29.873	3.319	2.915	0.324	31.218	3.469	12	13	13	14	7	1	0	0	0	35.25	52.875	82.688	50.625	7.594	0	0	0	78	272.531	3.494	2.193	17.382	9.566	0	0	0	26	0	0	0	0	0	0	4	8	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	01101    0    0    0
2-4-dichloronitrobenzene	0	0.99	53.303	29.038	2.074	52	173.21	58	159.222	7	6.474	1.61	1.801	0.039	25.167	4	14	36.164	27.273	0.289	611	1248.543	513	1805.753	10.833	26.944	150	2.727	26.6	17.106	119	0	1.602	163.5	9.814	260	832	9.253	35.276	399	93.535	93.263	148.679	102.386	158.696	2.437	3.814	3.823	2.599	3.553	2.463	8.431	5.109	4.803	3.354	2.679	1.463	0.766	0.464	0.32	0.197	0.141	0.081	6.764	3.461	2.696	1.644	1.107	0.516	0.615	0.315	0.18	0.097	0.058	0.029	9.431	5.686	5.582	3.948	3.484	1.753	38.904	2.16	56.553	36.573	8.46	3.175	1.896	2.442	0.944	0.587	0.326	0.159	0.067	1	95	50	4.545	0.959	4.529	20	80	16	18	1.16	1.936	2.328	5.613	3.278	3.433	128.041	841.906	1.936	3.999	2.284	1.43	19.07	0.544	0.768	1.727	2.074	29.038	0.545	1.733	0.497	2.7	37.793	0.709	1.108	0.647	3.182	44.548	0.836	0.625	0.763	3.664	51.303	0.962	0.143	0.879	3.664	51.303	0.962	0.143	0.879	3.664	51.303	0.962	0.143	0.879	2.303	1.792	17.615	17.565	28.647	19.331	30.947	1.937	1.964	-2.278	1.057	-2.604	0	0	0	0	0	3.091	0.281	37.213	3.383	3.268	0.297	40.222	3.657	3.279	0.298	39.445	3.586	3.28	0.298	39.423	3.584	3.232	0.294	41.814	3.801	3.268	0.297	40.15	3.65	3.221	0.293	42.029	3.821	15	17	19	18	15	5	2	0	0	44.25	70.875	102.938	101.25	53.156	22.781	0	0	113	449	3.973	3.789	21.234	11.47	0	0	0	34.381	0	0	0	0	0	0	0	0	0	0	0	8	0	0	0	0	0	0	20	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4	0	0	0	0	0	01101    0    0    0
2-4-dichlorophenol	0	1.036	48.106	22.596	1.738	42	101.21	46	99.222	6	5.375	1.636	1.817	0.068	19.667	3	10	26.215	18.667	0.302	357	596.988	291	704.42	8.654	11.269	84	2.333	19.533	13.401	62.667	0	1.06	80	7.567	162	481	5.636	20.895	243	51.647	51.426	71.088	58.655	70.474	2.346	3.751	3.764	2.927	3.395	2.954	6.853	4.198	3.873	2.86	1.817	1.332	0.761	0.466	0.323	0.22	0.14	0.095	5.947	3.096	2.439	1.448	0.89	0.46	0.661	0.344	0.203	0.111	0.068	0.033	7.853	4.776	4.652	3.525	2.429	1.686	32.118	1.975	41.235	27.765	6.867	2.56	1.578	1.953	1.032	0.585	0.322	0.135	0.071	0.667	67	35	3.889	0.593	2.889	15	33	9	10	0.881	1.53	2.037	5.021	2.725	3.149	73.349	421.796	1.585	3.434	2.138	1.354	14.143	0.597	0.819	1.921	1.738	22.596	0.47	1.962	0.435	2.661	34.596	0.719	1.039	0.665	3.181	41.351	0.86	0.52	0.795	3.7	48.106	1	0	0.925	3.7	48.106	1	0	0.925	3.7	48.106	1	0	0.925	2.246	1.792	11.938	11.888	16.66	13.572	16.591	1.544	1.572	-0.886	0.668	-0.809	0	0	0	0	0	2.863	0.318	26.535	2.948	2.964	0.329	29.318	3.258	2.966	0.33	29.14	3.238	2.966	0.33	29.118	3.235	2.928	0.325	30.616	3.402	2.953	0.328	29.783	3.309	2.926	0.325	30.553	3.395	12	13	13	14	7	1	0	0	0	35.25	52.875	82.688	50.625	7.594	0	0	0	78	272.531	3.494	2.193	17.382	9.566	0	0	0	26	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4	0	0	0	0	0	01101    0    0    0
2-4-dimethylphenol	0	0.07	80.711	23.491	1.236	42	102	46	101	6	5.375	1.636	1.817	0.068	19	3	10	26.215	18.667	0.302	357	608	291	738	8.654	11.269	84	2.333	19.533	13.401	62.667	0	1.06	80	7.567	162	481	5.636	20.895	243	62	62.005	71.625	62.012	73.556	2.346	3.252	3.252	2.909	3.252	2.851	6.853	4.198	3.873	2.86	1.817	1.332	0.761	0.466	0.323	0.22	0.14	0.095	5.679	2.962	2.29	1.352	0.805	0.427	0.631	0.329	0.191	0.104	0.062	0.031	6.853	4.198	3.873	2.86	1.817	1.332	25.768	1.975	41.235	21.549	6.304	2.195	1.299	1.538	0.987	0.585	0.322	0.135	0.071	0.667	67	35	3.889	0.593	2.889	15	33	9	10	0.881	1.53	2.037	5.021	2.725	3.149	73.349	421.796	1.585	3.434	2.138	1.354	14.143	0.597	0.819	1.921	1.236	23.491	0.291	3.012	0.277	2.286	43.426	0.538	1.962	0.513	2.971	56.446	0.699	1.277	0.666	3.326	63.201	0.783	0.922	0.746	3.747	71.201	0.882	0.501	0.84	3.747	71.201	0.882	0.501	0.84	2.246	1.792	14.38	14.381	16.784	14.383	17.293	0.25	0.249	-0.953	0.248	-1.195	0	0	0	0	0	2.863	0.318	26.535	2.948	2.964	0.329	29.318	3.258	2.946	0.327	30.043	3.338	2.946	0.327	30.043	3.338	2.928	0.325	30.648	3.405	2.946	0.327	30.044	3.338	2.924	0.325	30.738	3.415	12	13	13	14	7	1	0	0	0	35.25	52.875	82.688	50.625	7.594	0	0	0	78	272.531	3.494	2.193	17.382	9.566	0	0	0	26	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	0	0	0	01101    0    0    0
2-4-dinitrophenol	0	1.077	69.487	32.367	1.904	62	294	70	253	8	7.573	1.592	1.791	0.023	32	5	18	46.669	36.923	0.274	953	2600	815	5490	12.857	65.23	240	3.077	34.3	20.902	197.333	0	1.873	288	12.143	390	1325	12.974	52.514	611	161	161.033	279.73	161.277	314.693	2.526	3.715	3.715	2.33	3.71	2.104	10.008	6.02	5.702	4.098	2.926	2.081	0.77	0.463	0.317	0.195	0.127	0.08	6.207	3.139	2.187	1.367	0.772	0.458	0.477	0.241	0.122	0.065	0.034	0.018	10.008	6.02	5.702	4.098	2.926	2.081	40.493	2.334	73.241	43.961	9.413	3.369	1.916	2.439	0.724	0.592	0.333	0.153	0.081	1	123	65	5	0.769	6.521	27	129	20	30	1.23	1.826	2.496	6.111	3.239	3.673	194.696	1466.52	1.826	4.475	2.437	1.49	24.646	0.512	0.736	1.589	1.904	32.367	0.466	2.183	0.427	2.822	47.977	0.69	1.265	0.633	3.22	54.732	0.788	0.868	0.722	3.617	61.487	0.885	0.471	0.811	3.852	65.487	0.942	0.235	0.864	3.852	65.487	0.942	0.235	0.864	2.338	1.792	25.614	25.62	45.673	25.66	51.773	1.536	1.532	-5.644	1.523	-7.173	0	0	0	0	0	3.303	0.254	49.601	3.815	3.551	0.273	51.941	3.995	3.559	0.274	51.343	3.949	3.559	0.274	51.345	3.95	3.501	0.269	55.041	4.234	3.558	0.274	51.353	3.95	3.49	0.268	55.708	4.285	18	21	23	26	23	13	6	0	0	53.25	84.375	136.688	151.875	129.094	68.344	0	0	156	687.625	4.408	5.994	25.091	13.406	0	0	0	42.762	0	0	0	0	0	0	4	28	0	0	0	0	0	0	44	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	01101    0    0    0
2-5-dibromonitrobenzene	0	1.37	53.303	29.038	2.074	52	172.134	58	155.074	7	6.474	1.61	1.801	0.039	24	4	14	36.028	26.909	0.282	603	1193.986	505	1645.633	10.781	26.851	148	2.691	26.667	17.131	118.667	0	1.553	157.5	9.833	262	846	9.229	34.705	399	88.571	88.16	142.472	102.31	152.757	2.471	3.994	4.009	2.697	3.565	2.549	8.431	5.109	4.803	3.377	2.505	1.898	0.766	0.464	0.32	0.199	0.132	0.095	8.424	4.291	3.623	2.269	1.366	1.289	0.766	0.39	0.242	0.133	0.072	0.064	10.431	6.264	6.361	4.618	3.632	3.485	49.296	2.154	56.712	36.573	8.846	3.433	2.089	2.761	1.17	0.587	0.328	0.16	0.084	0.667	89	47	4.273	0.661	4.446	19	87	15	18	1.16	1.495	2.24	5.624	2.914	3.435	123.186	832.382	1.936	3.999	2.255	1.433	19.006	0.554	0.776	1.79	2.074	29.038	0.545	1.733	0.497	2.7	37.793	0.709	1.108	0.647	3.039	42.548	0.798	0.768	0.729	3.522	49.303	0.925	0.286	0.845	3.664	51.303	0.962	0.143	0.879	3.664	51.303	0.962	0.143	0.879	2.305	1.792	16.657	16.584	27.434	19.293	29.819	2.3	2.341	-1.791	0.931	-2.143	0	0	0	0	0	3.089	0.281	37.183	3.38	3.271	0.297	40.239	3.658	3.286	0.299	39.124	3.557	3.286	0.299	39.09	3.554	3.236	0.294	41.575	3.78	3.268	0.297	40.26	3.66	3.223	0.293	41.828	3.803	15	17	19	20	11	7	2	0	0	44.25	70.875	109.688	81	68.344	22.781	0	0	113	450.688	3.988	3.808	21.234	11.477	0	0	0	34.381	0	0	0	0	0	0	0	0	0	0	0	0	7	0	0	0	0	0	0	18	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5	0	0	01101    0    0    0
2-5-dichloronitrobenzene	0	1.13	53.303	29.038	2.074	52	173.21	58	159.222	7	6.474	1.61	1.801	0.039	25.167	4	14	36.028	26.909	0.282	603	1228.765	505	1776.914	10.781	26.851	148	2.691	26.667	17.131	118.667	0	1.553	157.5	9.833	262	846	9.229	34.705	399	92.202	91.929	147.345	101.053	157.363	2.471	3.867	3.876	2.62	3.599	2.482	8.431	5.109	4.803	3.377	2.505	1.898	0.766	0.464	0.32	0.199	0.132	0.095	6.764	3.461	2.696	1.66	0.979	0.701	0.615	0.315	0.18	0.098	0.052	0.035	9.431	5.686	5.582	3.997	3.069	2.616	38.904	2.154	56.711	36.573	8.46	3.175	1.896	2.442	0.944	0.587	0.328	0.16	0.084	0.667	89	47	4.273	0.661	4.446	19	87	15	18	1.16	1.495	2.24	5.624	2.914	3.435	123.186	832.382	1.936	3.999	2.255	1.433	19.006	0.554	0.776	1.79	2.074	29.038	0.545	1.733	0.497	2.7	37.793	0.709	1.108	0.647	3.039	42.548	0.798	0.768	0.729	3.522	49.303	0.925	0.286	0.845	3.664	51.303	0.962	0.143	0.879	3.664	51.303	0.962	0.143	0.879	2.305	1.792	17.32	17.269	28.311	19.039	30.607	1.937	1.964	-2.278	1.057	-2.604	0	0	0	0	0	3.089	0.281	37.183	3.38	3.271	0.297	40.239	3.658	3.283	0.298	39.431	3.585	3.283	0.298	39.408	3.583	3.235	0.294	41.796	3.8	3.271	0.297	40.161	3.651	3.224	0.293	42.009	3.819	15	17	19	20	11	7	2	0	0	44.25	70.875	109.688	81	68.344	22.781	0	0	113	450.688	3.988	3.808	21.234	11.477	0	0	0	34.381	0	0	0	0	0	0	0	0	0	0	0	7	0	0	0	0	0	0	18	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5	0	0	0	0	0	01101    0    0    0
2-6-di-tert-butyl-4-methylpenol	0	1.796	212.877	44.235	1.106	84	146	96	160	13	8.553	1.477	1.707	0.014	33	8	25	62.007	49	0.232	1524	2026	1302	2177	15.345	520.797	392	3.267	48.883	27.85	332	0	1.942	484	16.514	628	2230	19.34	81.988	986	329.583	329.593	347.63	329.606	351.251	2.909	3.543	3.542	3.389	3.542	3.362	12.724	7.032	8.381	4.807	3.957	3.034	0.795	0.439	0.322	0.172	0.113	0.076	11.602	5.878	6.709	2.87	1.922	1.464	0.725	0.367	0.258	0.103	0.055	0.037	12.724	7.032	8.381	4.807	3.957	3.034	42.768	2.43	106.37	32.531	13.248	3.886	2.865	3.218	1.102	0.634	0.324	0.158	0.091	0.5	154	82	5.125	0.656	8	36	208	22	69	1.125	1.561	2.51	6.75	1.749	3.977	301.183	2645.923	1.406	4.14	2.404	1.563	34.033	0.544	0.773	1.757	1.106	44.235	0.208	4.216	0.204	2.011	80.429	0.378	3.311	0.371	2.428	97.129	0.456	2.894	0.447	2.739	109.554	0.515	2.583	0.505	2.739	109.554	0.515	2.583	0.505	2.739	109.554	0.515	2.583	0.505	2.458	1.792	42.91	42.911	45.266	42.912	45.797	0.25	0.249	-0.953	0.248	-1.195	0	0	0	0	0	3.629	0.227	64.437	4.027	3.948	0.247	71.579	4.474	3.928	0.246	73.196	4.575	3.928	0.246	73.196	4.575	3.924	0.245	73.844	4.615	3.928	0.246	73.196	4.575	3.922	0.245	73.991	4.624	26	28	35	40	32	26	15	0	0	59.25	100.125	160.313	156.938	167.063	91.125	0	0	234	807.313	3.45	6.464	30.473	16.378	0	0	0	55.01	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	0	0	0	01101    0    0    0
2-6-dichloro-4-nitrophenol	0	0.632	58.603	31.584	2.106	58	205.21	66	186.222	8	6.879	1.565	1.774	0.032	28.167	5	17	41.126	31.333	0.274	754	1653.21	634	2699.198	11.765	49.719	188	2.848	30.65	19.162	150	0	1.623	211	11.081	318	1025	10.8	42.762	494	119.253	118.96	193.494	129.007	207.266	2.533	3.921	3.929	2.635	3.682	2.49	9.301	5.52	5.289	4.087	2.586	1.982	0.775	0.46	0.311	0.204	0.123	0.083	7.133	3.601	2.83	1.789	1.133	0.572	0.594	0.3	0.166	0.089	0.054	0.024	10.301	6.097	6.031	4.849	3.265	2.429	41.945	2.214	65.642	36.679	9.413	3.369	1.938	2.642	0.9	0.601	0.347	0.148	0.082	0.5	110	58	4.833	0.694	5.556	24	88	16	27	1.124	1.555	2.382	5.878	2.585	3.56	157.231	1105.143	1.888	4.075	2.371	1.463	21.765	0.54	0.765	1.705	2.106	31.584	0.539	1.801	0.496	3.24	48.603	0.829	0.667	0.763	3.24	48.603	0.829	0.667	0.763	3.24	48.603	0.829	0.667	0.763	3.24	48.603	0.829	0.667	0.763	3.24	48.603	0.829	0.667	0.763	2.343	1.792	20.635	20.588	34.315	22.305	37.19	2.187	2.213	-3.231	1.305	-3.798	0	0	0	0	0	3.202	0.267	42.816	3.568	3.415	0.285	46.006	3.834	3.42	0.285	45.385	3.782	3.42	0.285	45.366	3.78	3.366	0.281	48.463	4.039	3.414	0.285	46.046	3.837	3.353	0.279	48.792	4.066	17	20	21	24	19	10	0	0	0	50.25	77.625	126.563	126.563	91.125	0	0	0	135	530.875	3.932	4.464	23.078	12.445	0	0	0	38.248	0	0	0	0	0	0	0	5	0	0	0	8	0	0	12	0	0	0	26	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4	0	0	0	0	0	01101    0    0    0
2-6-dichlorophenol	0	0.735	48.106	22.596	1.738	42	101.21	47	100.222	6	5.375	1.636	1.817	0.068	19.667	3	11	26.007	18.222	0.291	349	581.432	283	683.086	8.582	11.533	82	2.278	19.667	13.472	62	0	0.95	75.5	7.617	164	494	5.605	20.324	243	50.314	50.092	69.755	57.322	69.14	2.413	3.868	3.882	2.987	3.486	3.015	6.853	4.215	3.745	3.114	1.848	1.072	0.761	0.468	0.312	0.222	0.142	0.089	5.947	3.102	2.385	1.548	0.886	0.391	0.661	0.345	0.199	0.111	0.068	0.033	7.853	4.793	4.486	3.929	2.429	1.286	32.219	1.96	41.594	23.612	6.867	2.56	1.357	1.953	1.034	0.586	0.345	0.137	0.054	0.333	63	33	3.667	0.444	2.469	14	38	8	10	0.881	0.918	1.903	5.037	2.503	3.152	68.515	413.016	1.585	3.434	2.064	1.357	14.065	0.622	0.838	2.09	1.738	22.596	0.47	1.962	0.435	2.661	34.596	0.719	1.039	0.665	2.873	37.351	0.776	0.827	0.718	3.085	40.106	0.834	0.615	0.771	3.085	40.106	0.834	0.615	0.771	3.085	40.106	0.834	0.615	0.771	2.264	1.792	11.592	11.543	16.232	13.207	16.162	1.544	1.572	-0.886	0.668	-0.809	0	0	0	0	0	2.85	0.317	26.623	2.958	2.968	0.33	29.422	3.269	2.971	0.33	29.235	3.248	2.971	0.33	29.213	3.246	2.936	0.326	30.668	3.408	2.958	0.329	29.867	3.319	2.934	0.326	30.607	3.401	12	14	13	12	7	2	0	0	0	36.75	52.875	75.938	50.625	15.188	0	0	0	78	274.875	3.524	2.22	17.383	9.585	0	0	0	26	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4	0	0	0	0	0	01101    0    0    0
2-6-difluorophenol	0	0.471	48.106	22.596	1.738	42	198	47	150	6	5.375	1.636	1.817	0.068	22	3	11	26.007	18.222	0.291	349	952	283	1698	8.582	11.533	82	2.278	19.667	13.472	62	0	0.95	75.5	7.617	164	494	5.605	20.324	243	55.333	54.785	93.321	55.663	106.779	2.413	3.585	3.613	2.355	3.568	2.107	6.853	4.215	3.745	3.114	1.848	1.072	0.761	0.468	0.312	0.222	0.142	0.089	4.435	2.346	1.57	0.938	0.489	0.255	0.493	0.261	0.131	0.067	0.038	0.021	4.853	3.061	2.261	1.485	0.976	0.644	27.601	1.96	41.594	23.612	6.176	2.115	1.057	1.451	0.782	0.586	0.345	0.137	0.054	0.333	63	33	3.667	0.444	2.469	14	38	8	10	0.881	0.918	1.903	5.037	2.503	3.152	68.515	413.016	1.585	3.434	2.064	1.357	14.065	0.622	0.838	2.09	1.738	22.596	0.47	1.962	0.435	2.661	34.596	0.719	1.039	0.665	2.873	37.351	0.776	0.827	0.718	3.085	40.106	0.834	0.615	0.771	3.085	40.106	0.834	0.615	0.771	3.085	40.106	0.834	0.615	0.771	2.264	1.792	12.738	12.61	21.925	12.815	25.275	0.917	0.985	-3.832	0.875	-5.514	0	0	0	0	0	2.85	0.317	26.623	2.958	2.968	0.33	29.422	3.269	2.962	0.329	29.7	3.3	2.963	0.329	29.652	3.295	2.911	0.323	31.66	3.518	2.962	0.329	29.729	3.303	2.9	0.322	32.004	3.556	12	14	13	12	7	2	0	0	0	36.75	52.875	75.938	50.625	15.188	0	0	0	78	274.875	3.524	2.22	17.383	9.585	0	0	0	26	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4	0	0	0	0	0	0	0	0	0	01101    0    0    0
2-6-diiodo-4-nitrophenol	0	1.712	58.603	31.584	2.106	58	204.048	66	181.244	8	6.879	1.565	1.774	0.032	26.3	5	17	41.126	31.333	0.274	754	1607.248	634	2511.452	11.765	49.719	188	2.848	30.65	19.162	150	0	1.623	211	11.081	318	1025	10.8	42.762	494	113.979	113.589	184.963	133.369	196.742	2.533	4.072	4.084	2.743	3.588	2.615	9.301	5.52	5.289	4.087	2.586	1.982	0.775	0.46	0.311	0.204	0.123	0.083	9.937	5.003	4.34	2.857	2.393	0.938	0.828	0.417	0.255	0.143	0.114	0.039	12.301	7.252	7.514	6.371	4.913	3.323	62.73	2.214	65.642	36.679	10.29	3.944	2.35	3.382	1.251	0.601	0.347	0.148	0.082	0.5	110	58	4.833	0.694	5.556	24	88	16	27	1.124	1.555	2.382	5.878	2.585	3.56	157.231	1105.143	1.888	4.075	2.371	1.463	21.765	0.54	0.765	1.705	2.106	31.584	0.539	1.801	0.496	3.24	48.603	0.829	0.667	0.763	3.24	48.603	0.829	0.667	0.763	3.24	48.603	0.829	0.667	0.763	3.24	48.603	0.829	0.667	0.763	3.24	48.603	0.829	0.667	0.763	2.343	1.792	19.805	19.746	32.993	23.096	35.659	2.666	2.702	-2.456	0.909	-2.841	0	0	0	0	0	3.202	0.267	42.816	3.568	3.415	0.285	46.006	3.834	3.418	0.285	45.056	3.755	3.418	0.285	45.034	3.753	3.363	0.28	48.183	4.015	3.409	0.284	46.34	3.862	3.346	0.279	48.517	4.043	17	20	21	24	19	10	0	0	0	50.25	77.625	126.563	126.563	91.125	0	0	0	135	530.875	3.932	4.464	23.078	12.445	0	0	0	38.248	0	0	0	0	0	0	0	5	0	0	0	0	0	8	12	0	0	0	0	0	26	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4	01101    0    0    0
2-6-dimethylnitrobenzene	0	0.3	86.439	31.909	1.595	52	174	59	162	7	6.474	1.61	1.801	0.039	24.5	4	15	35.732	26.182	0.272	587	1216	489	1794	10.692	27.423	144	2.618	26.9	17.247	117	0	1.458	148	9.917	266	875	9.183	33.705	399	102.476	102.487	145.349	102.582	158.55	2.551	3.594	3.594	2.666	3.591	2.478	8.431	5.126	4.707	3.403	3.022	1.357	0.766	0.466	0.314	0.189	0.144	0.085	6.496	3.333	2.498	1.622	1.094	0.428	0.591	0.303	0.167	0.09	0.052	0.027	8.431	5.126	4.707	3.403	3.022	1.357	32.654	2.133	57.33	25.25	7.894	2.806	1.438	2.014	0.909	0.585	0.343	0.182	0.058	0.667	83	44	4	0.545	4.017	18	90	14	18	1.16	1.539	2.14	5.638	2.732	3.436	117.695	811.927	1.936	3.999	2.126	1.436	18.916	0.58	0.797	1.949	1.595	31.909	0.369	2.726	0.348	2.358	47.154	0.546	1.964	0.514	2.909	58.174	0.673	1.413	0.634	3.046	60.929	0.705	1.275	0.664	3.046	60.929	0.705	1.275	0.664	3.046	60.929	0.705	1.275	0.664	2.327	1.792	19.292	19.294	27.865	19.311	30.723	0.643	0.642	-2.345	0.637	-2.989	0	0	0	0	0	3.073	0.279	37.247	3.386	3.273	0.298	40.422	3.675	3.269	0.297	40.606	3.691	3.269	0.297	40.606	3.691	3.238	0.294	41.915	3.81	3.269	0.297	40.608	3.692	3.226	0.293	42.242	3.84	15	18	21	16	11	6	4	0	0	45.75	75.375	96.188	81	60.75	45.563	0	0	113	458.375	4.056	3.894	21.233	11.495	0	0	0	34.381	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	0	0	0	01101    0    0    0
2-6-dinitro-4-methylphenol	0	1.229	86.439	37.668	1.883	68	302	78	264	9	7.978	1.556	1.768	0.019	34	6	21	51.486	40.286	0.253	1108	2860	944	5695	13.647	124.824	282	3.099	39.017	23.152	234.667	0	1.724	334.5	13.562	468	1620	14.537	60	730	193.607	193.643	322.813	193.91	360.851	2.704	3.911	3.91	2.532	3.905	2.3	10.878	6.43	6.251	4.412	3.531	2.657	0.777	0.459	0.313	0.184	0.122	0.083	7.129	3.556	2.666	1.607	1.019	0.628	0.509	0.254	0.133	0.067	0.035	0.02	10.878	6.43	6.251	4.412	3.531	2.657	42.957	2.366	83.908	39.85	10.406	3.595	1.994	2.672	0.762	0.597	0.343	0.178	0.097	0.5	132	70	5	0.571	6.898	30	144	20	41	1.197	1.557	2.455	6.349	2.414	3.781	223.413	1790.536	1.842	4.528	2.408	1.519	27.535	0.535	0.76	1.715	1.883	37.668	0.436	2.439	0.406	3.041	60.829	0.704	1.28	0.655	3.284	65.684	0.76	1.038	0.707	3.284	65.684	0.76	1.038	0.707	3.284	65.684	0.76	1.038	0.707	3.284	65.684	0.76	1.038	0.707	2.388	1.792	28.639	28.644	48.889	28.684	55.12	1.536	1.532	-5.644	1.523	-7.173	0	0	0	0	0	3.384	0.242	55.889	3.992	3.687	0.263	58.475	4.177	3.689	0.263	58.164	4.155	3.689	0.263	58.165	4.155	3.637	0.26	61.865	4.419	3.689	0.263	58.172	4.155	3.624	0.259	62.58	4.47	20	24	29	32	23	18	8	0	0	59.25	100.125	160.313	156.938	167.063	91.125	0	0	182	803.813	4.417	7.011	26.931	14.403	0	0	0	46.629	0	0	0	0	0	0	4	26	0	0	0	0	0	0	40	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	01101    0    0    0
2-6-dinitrophenol	0	0.539	69.487	32.367	1.904	62	294	71	254	8	7.573	1.592	1.791	0.023	32	5	19	46.348	36	0.265	929	2528	791	5274	12.763	65.338	234	3	34.6	21.042	195.333	0	1.856	272.5	12.245	396	1368	12.903	50.943	611	157	157.033	275.73	157.277	310.693	2.6	3.82	3.82	2.367	3.814	2.133	10.008	6.037	5.606	4.138	3.313	1.933	0.77	0.464	0.311	0.188	0.133	0.081	6.207	3.145	2.159	1.387	0.814	0.431	0.477	0.242	0.12	0.063	0.033	0.018	10.008	6.037	5.606	4.138	3.313	1.933	40.594	2.312	74.02	36.313	9.413	3.369	1.732	2.439	0.726	0.589	0.346	0.173	0.074	1	119	63	4.846	0.805	5.692	26	130	19	30	1.23	1.854	2.441	6.121	2.316	3.674	190.386	1432.406	1.826	4.475	2.383	1.492	24.567	0.532	0.756	1.696	1.904	32.367	0.466	2.183	0.427	2.822	47.977	0.69	1.265	0.633	2.984	50.732	0.73	1.103	0.669	3.146	53.487	0.77	0.941	0.706	3.146	53.487	0.77	0.941	0.706	3.146	53.487	0.77	0.941	0.706	2.358	1.792	24.911	24.916	44.894	24.956	50.995	1.536	1.532	-5.644	1.523	-7.173	0	0	0	0	0	3.285	0.253	49.718	3.824	3.554	0.273	52.083	4.006	3.563	0.274	51.43	3.956	3.563	0.274	51.432	3.956	3.506	0.27	55.063	4.236	3.563	0.274	51.44	3.957	3.494	0.269	55.728	4.287	18	22	25	24	19	14	8	0	0	54.75	88.875	129.938	131.625	136.688	91.125	0	0	156	697	4.468	6.1	25.089	13.419	0	0	0	42.762	0	0	0	0	0	0	4	26	0	0	0	0	0	0	40	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	01101    0    0    0
2-allylphenol	0	0.334	86.439	24.69	1.234	44	110	48	107	5	6.356	1.765	1.888	0.042	21	2	11	31.664	24.2	0.316	502	870	428	1174	10.021	9.487	121	2.689	22.383	14.847	98.333	0	1.917	131.5	8.424	217	719	7.484	28.037	327	92.25	92.256	103.078	92.264	105.251	2.251	2.967	2.966	2.717	2.966	2.674	7.397	4.843	3.81	2.949	2.193	1.562	0.74	0.484	0.318	0.211	0.146	0.104	5.748	3.221	2.122	1.356	0.839	0.482	0.575	0.322	0.177	0.097	0.056	0.032	7.397	4.843	3.81	2.949	2.193	1.562	29.633	2.171	46.714	26.61	7.034	3.182	1.699	2.238	0.966	0.537	0.314	0.166	0.082	1	90	47	4.7	0.76	4	17	72	18	7	1.461	1.846	2.338	5.313	2.646	3.293	105.189	642.93	1.761	3.862	2.359	1.391	16.556	0.524	0.745	1.624	1.234	24.69	0.286	3.087	0.269	2.315	46.3	0.536	2.007	0.505	3.441	68.829	0.796	0.88	0.751	4.022	80.439	0.931	0.3	0.877	4.122	82.439	0.954	0.2	0.899	4.122	82.439	0.954	0.2	0.899	2.231	1.792	19.166	19.167	21.542	19.168	22.054	0.25	0.249	-0.953	0.248	-1.195	0	0	0	0	0	2.923	0.292	36.642	3.664	3.115	0.312	34.466	3.447	3.115	0.311	34.497	3.45	3.115	0.311	34.497	3.45	3.099	0.31	35.18	3.518	3.115	0.311	34.498	3.45	3.095	0.31	35.297	3.53	12	14	15	15	8	5	3	1	0	35.75	55.875	84.563	54	43.031	37.969	15.188	0	93	372.875	4.009	3.156	19.557	10.479	0	0	0	30.752	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	0	0	0	01101    0    0    0
2-amino-4-tert-butyphenol	0	0.366	128.382	36.559	1.354	60	128	67	133	9	6.762	1.548	1.757	0.034	25.5	5	16	41.2	31.5	0.278	762	1230	642	1523	11.792	52.412	189	2.864	30.733	19.266	151.667	0	1.816	215	11.138	309	988	11.586	44.61	480	150.679	150.687	170.315	150.724	174.74	2.512	3.209	3.209	2.918	3.208	2.861	9.353	5.41	5.831	3.823	2.334	1.892	0.779	0.451	0.324	0.201	0.123	0.082	7.757	4	4.024	1.894	1.021	0.671	0.646	0.333	0.224	0.1	0.054	0.029	9.353	5.41	5.831	3.823	2.334	1.892	33.324	2.2	65.939	28.899	9.233	2.885	2.068	2.22	1	0.617	0.323	0.123	0.074	1	110	58	4.833	0.861	5.25	23	102	18	27	1.124	1.855	2.413	5.87	2.522	3.561	159.226	1109.389	1.555	3.804	2.36	1.461	21.834	0.534	0.761	1.676	1.354	36.559	0.285	3.401	0.276	2.735	73.853	0.575	2.02	0.557	3.272	88.343	0.688	1.483	0.667	3.448	93.098	0.725	1.307	0.703	3.448	93.098	0.725	1.307	0.703	3.448	93.098	0.725	1.307	0.703	2.349	1.792	26.14	26.141	29.877	26.148	30.752	0.393	0.392	-1.392	0.389	-1.795	0	0	0	0	0	3.236	0.27	41.064	3.422	3.418	0.285	45.866	3.822	3.405	0.284	46.678	3.89	3.405	0.284	46.678	3.89	3.383	0.282	47.745	3.979	3.405	0.284	46.68	3.89	3.377	0.281	47.95	3.996	18	19	19	23	19	10	0	0	0	44.25	66.375	109.688	101.25	68.344	0	0	0	132	445.406	3.374	3.534	23.006	12.442	0	0	0	38.571	0	0	0	0	0	0	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	0	0	0	0	0	0	0	0	0	01101    0    0    0
2-amino-5-chlorobenzonitrile	0	0.44	58.603	25.342	1.689	46	125.605	51	124.111	6	6.068	1.667	1.835	0.048	21.333	3	12	31.179	23	0.297	476	893.16	396	1250.778	9.796	13.748	115	2.556	22.85	15.141	89.667	0	1.34	118	8.617	211	662	7.266	27.3	320	77.462	77.336	89.968	81.429	90.466	2.376	3.499	3.503	3.114	3.364	3.102	7.56	4.736	4.064	3.149	2.219	1.671	0.756	0.474	0.313	0.21	0.139	0.098	5.891	3.067	2.28	1.371	0.797	0.511	0.589	0.307	0.175	0.091	0.05	0.03	8.06	5.025	4.472	3.411	2.454	2.002	32.236	2.094	48.268	31.329	7.073	2.696	1.482	1.907	0.92	0.567	0.333	0.161	0.082	0.667	80	42	4.2	0.64	3.6	17	60	14	11	1.185	1.522	2.186	5.333	2.722	3.296	98.382	613.344	1.522	3.932	2.239	1.396	16.496	0.562	0.783	1.797	1.689	25.342	0.432	2.217	0.391	2.923	43.848	0.748	0.984	0.676	3.457	51.848	0.885	0.45	0.8	3.774	56.603	0.966	0.133	0.873	3.774	56.603	0.966	0.133	0.873	3.774	56.603	0.966	0.133	0.873	2.268	1.792	16.049	16.023	18.727	16.896	18.838	0.933	0.947	-0.845	0.49	-1.007	0	0	0	0	0	2.964	0.296	32.797	3.28	3.117	0.312	34.682	3.468	3.121	0.312	34.529	3.453	3.121	0.312	34.519	3.452	3.101	0.31	35.395	3.539	3.114	0.311	34.855	3.486	3.1	0.31	35.402	3.54	13	15	16	17	9	4	1	0	0	44.25	70.875	109.688	81	68.344	22.781	0	0	95	447.438	4.71	3.974	19.398	10.508	0	0	0	30.19	0	0	0	0	0	0	4	0	0	0	0	10	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	01101    0    0    0
2-aminonitrobenzene	0	0.077	64	28.98	1.811	46	174	51	159	6	6.068	1.667	1.835	0.048	23	3	12	31.104	22.8	0.293	474	1100	396	1819	9.788	15.811	114	2.533	22.9	15.163	91.333	0	1.563	115.5	8.633	210	671	7.715	27.743	314	77.429	77.439	120.903	77.545	134.135	2.396	3.498	3.497	2.396	3.493	2.193	7.56	4.715	4.17	3.034	2.335	1.342	0.756	0.472	0.321	0.202	0.146	0.096	5.15	2.705	1.816	1.133	0.654	0.338	0.515	0.27	0.14	0.076	0.041	0.024	7.56	4.715	4.17	3.034	2.335	1.342	30.479	2.09	48.306	29.056	6.867	2.56	1.387	1.758	0.811	0.572	0.327	0.16	0.062	0.667	76	40	4	0.6	3.6	16	68	12	11	1.185	1.571	2.151	5.339	2.722	3.299	96.789	608.672	1.846	3.916	2.168	1.396	16.456	0.57	0.788	1.869	1.811	28.98	0.453	2.189	0.419	2.625	42	0.656	1.375	0.607	3	48	0.75	1	0.694	3.375	54	0.844	0.625	0.781	3.625	58	0.906	0.375	0.839	3.75	60	0.938	0.25	0.868	2.267	1.792	15.967	15.969	25.394	15.991	28.423	0.786	0.784	-2.784	0.778	-3.589	0	0	0	0	0	2.965	0.296	32.367	3.237	3.122	0.312	34.638	3.464	3.125	0.313	34.434	3.443	3.125	0.313	34.435	3.443	3.088	0.309	36.035	3.604	3.125	0.313	34.439	3.444	3.078	0.308	36.378	3.638	13	15	16	14	8	5	2	0	0	39.75	61.875	86.063	60.75	53.156	22.781	0	0	93	373.125	4.012	3.159	19.385	10.514	0	0	0	30.514	0	0	0	0	0	0	3	8	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	01101    0    0    0
2-bromo-4-methylphenol	0	0.599	64	24.697	1.544	42	101.067	46	98.037	6	5.375	1.636	1.817	0.068	18.75	3	10	26.215	18.667	0.302	357	594.771	291	691.185	8.654	11.269	84	2.333	19.533	13.401	62.667	0	1.06	80	7.567	162	481	5.636	20.895	243	55.371	55.208	69.407	60.837	70.173	2.346	3.568	3.577	2.989	3.3	2.971	6.853	4.198	3.873	2.86	1.817	1.332	0.761	0.466	0.323	0.22	0.14	0.095	6.643	3.444	2.788	2.01	0.948	0.517	0.738	0.383	0.232	0.155	0.073	0.037	7.853	4.776	4.614	3.665	2.386	1.546	34.139	1.975	41.235	24.946	6.778	2.501	1.532	1.883	1.148	0.585	0.322	0.135	0.071	0.667	67	35	3.889	0.593	2.889	15	33	9	10	0.881	1.53	2.037	5.021	2.725	3.149	73.349	421.796	1.585	3.434	2.138	1.354	14.143	0.597	0.819	1.921	1.544	24.697	0.386	2.456	0.363	2.733	43.735	0.683	1.267	0.643	3.406	54.49	0.851	0.594	0.802	3.703	59.245	0.926	0.297	0.872	3.703	59.245	0.926	0.297	0.872	3.703	59.245	0.926	0.297	0.872	2.246	1.792	12.905	12.873	16.322	14.095	16.593	1.079	1.099	-0.676	0.395	-0.772	0	0	0	0	0	2.863	0.318	26.535	2.948	2.964	0.329	29.318	3.258	2.951	0.328	29.543	3.283	2.95	0.328	29.532	3.281	2.927	0.325	30.512	3.39	2.949	0.328	29.958	3.329	2.923	0.325	30.536	3.393	12	13	13	14	7	1	0	0	0	35.25	52.875	82.688	50.625	7.594	0	0	0	78	272.531	3.494	2.193	17.382	9.566	0	0	0	26	0	0	0	0	0	0	0	0	0	0	0	0	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	0	0	0	0	0	01101    0    0    0
2-bromophenol	0	0.33	48.106	20.986	1.614	36	93.067	39	88.037	5	4.97	1.714	1.861	0.083	16.75	2	8	21.574	15	0.311	264	463.734	214	554.333	7.576	6.782	60	2.143	16.167	11.514	44	0	0.854	53	6.433	124	362	4.193	15.362	182	37.117	36.973	49.398	41.899	50.068	2.279	3.638	3.65	2.908	3.297	2.885	5.983	3.805	3.239	2.54	1.502	1.024	0.748	0.476	0.324	0.231	0.15	0.102	5.721	3.033	2.306	1.523	0.737	0.417	0.715	0.379	0.231	0.138	0.074	0.042	6.983	4.382	3.981	3.398	1.872	1.287	31.776	1.908	33.731	22.459	5.793	2.288	1.315	1.657	1.137	0.567	0.319	0.127	0.057	0.333	54	28	3.5	0.5	2	12	24	6	5	0.875	1	1.835	4.673	2	2.984	51.387	280.374	1.5	3.311	2.031	1.305	11.915	0.633	0.848	2.091	1.614	20.986	0.436	2.086	0.404	2.47	32.106	0.667	1.231	0.617	2.931	38.106	0.792	0.769	0.733	3.547	46.106	0.958	0.154	0.887	3.7	48.106	1	0	0.925	3.7	48.106	1	0	0.925	2.194	1.792	9.617	9.584	12.926	10.821	13.171	1.079	1.099	-0.676	0.395	-0.772	0	0	0	0	0	2.722	0.34	22.458	2.807	2.802	0.35	24.242	3.03	2.801	0.35	24.114	3.014	2.801	0.35	24.1	3.012	2.772	0.347	25.109	3.139	2.793	0.349	24.594	3.074	2.768	0.346	25.119	3.14	10	11	10	10	4	1	0	0	0	30.75	43.875	65.813	30.375	7.594	0	0	0	62	216.906	3.498	1.747	15.533	8.628	0	0	0	22.133	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
2-chloro-5-methylphenol	0	0.393	64	24.697	1.544	42	101.605	46	100.111	6	5.375	1.636	1.817	0.068	19.333	3	10	26.215	18.667	0.302	357	598.494	291	714	8.654	11.269	84	2.333	19.533	13.401	62.667	0	1.06	80	7.567	162	481	5.636	20.895	243	56.824	56.715	71.357	60.334	72.015	2.346	3.487	3.492	2.915	3.323	2.898	6.853	4.198	3.873	2.86	1.817	1.332	0.761	0.466	0.323	0.22	0.14	0.095	5.813	3.029	2.362	1.421	0.74	0.546	0.646	0.337	0.197	0.109	0.057	0.039	7.353	4.487	4.244	3.289	1.968	1.59	28.943	1.975	41.235	24.946	6.586	2.375	1.436	1.738	1.01	0.585	0.322	0.135	0.071	0.667	67	35	3.889	0.593	2.889	15	33	9	10	0.881	1.53	2.037	5.021	2.725	3.149	73.349	421.796	1.585	3.434	2.138	1.354	14.143	0.597	0.819	1.921	1.544	24.697	0.386	2.456	0.363	2.733	43.735	0.683	1.267	0.643	3.406	54.49	0.851	0.594	0.802	3.703	59.245	0.926	0.297	0.872	3.703	59.245	0.926	0.297	0.872	3.703	59.245	0.926	0.297	0.872	2.246	1.792	13.186	13.162	16.685	13.991	16.899	0.897	0.911	-0.92	0.458	-1.002	0	0	0	0	0	2.863	0.318	26.535	2.948	2.964	0.329	29.318	3.258	2.954	0.328	29.62	3.291	2.954	0.328	29.611	3.29	2.93	0.326	30.617	3.402	2.949	0.328	29.921	3.325	2.928	0.325	30.629	3.403	12	13	13	14	7	1	0	0	0	35.25	52.875	82.688	50.625	7.594	0	0	0	78	272.531	3.494	2.193	17.382	9.566	0	0	0	26	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	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	01101    0    0    0
2-cyanoaniline	0	-0.5	58.603	21.442	1.429	40	118	44	115	5	5.663	1.742	1.876	0.059	19	2	10	26.405	19.111	0.309	365	734	303	1090	8.773	8.124	86	2.389	19.283	13.214	66.667	0	1.358	83.5	7.45	166	515	5.787	21.052	247	60.476	60.477	66.684	60.504	68.4	2.297	3.262	3.262	3.024	3.261	2.965	6.69	4.343	3.43	2.813	2	1.21	0.743	0.483	0.312	0.216	0.154	0.101	4.834	2.59	1.699	1.081	0.599	0.319	0.537	0.288	0.154	0.083	0.046	0.027	6.69	4.343	3.43	2.813	2	1.21	26.697	2.031	40.314	25.856	5.806	2.297	1.07	1.482	0.863	0.549	0.333	0.159	0.063	0.667	67	35	3.889	0.593	2.79	14	46	12	6	1.187	1.53	2.075	5.017	3.17	3.146	74.705	431.5	1.352	3.832	2.148	1.354	14.11	0.582	0.8	1.894	1.429	21.442	0.366	2.477	0.331	2.466	36.994	0.631	1.441	0.571	3.107	46.603	0.795	0.8	0.719	3.64	54.603	0.932	0.267	0.842	3.774	56.603	0.966	0.133	0.873	3.774	56.603	0.966	0.133	0.873	2.222	1.792	13.847	13.847	15.291	13.853	15.701	0.286	0.286	-0.878	0.281	-1.2	0	0	0	0	0	2.833	0.315	28.156	3.128	2.961	0.329	29.329	3.259	2.963	0.329	29.324	3.258	2.963	0.329	29.324	3.258	2.952	0.328	29.722	3.302	2.963	0.329	29.326	3.258	2.949	0.328	29.817	3.313	11	13	13	12	6	3	1	0	0	39.75	61.875	86.063	60.75	53.156	22.781	0	0	77	369.875	4.804	3.302	17.549	9.552	0	0	0	26.324	0	0	0	0	0	0	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	0	0	0	0	0	0	0	0	0	01101    0    0    0
2-cyanophenol	0	0.034	53.303	22.042	1.574	40	134	44	123	5	5.663	1.742	1.876	0.059	19.5	2	10	26.405	19.111	0.309	365	794	303	1250	8.773	8.124	86	2.389	19.283	13.214	66.667	0	1.358	83.5	7.45	166	515	5.787	21.052	247	59.619	59.624	70.796	59.638	73.156	2.297	3.299	3.299	2.889	3.299	2.817	6.69	4.343	3.43	2.813	2	1.21	0.743	0.483	0.312	0.216	0.154	0.101	4.704	2.525	1.629	1.025	0.568	0.305	0.523	0.281	0.148	0.079	0.044	0.025	6.69	4.343	3.43	2.813	2	1.21	26.986	2.031	40.314	26.803	5.806	2.297	1.07	1.482	0.842	0.549	0.333	0.159	0.063	0.667	67	35	3.889	0.593	2.79	14	46	12	6	1.187	1.53	2.075	5.017	3.17	3.146	74.705	431.5	1.352	3.832	2.148	1.354	14.11	0.582	0.8	1.894	1.574	22.042	0.414	2.233	0.371	2.407	33.693	0.632	1.401	0.567	3.093	43.303	0.812	0.714	0.728	3.664	51.303	0.962	0.143	0.863	3.807	53.303	1	0	0.896	3.807	53.303	1	0	0.896	2.222	1.792	13.646	13.647	16.348	13.65	16.939	0.393	0.392	-1.392	0.389	-1.795	0	0	0	0	0	2.833	0.315	28.156	3.128	2.961	0.329	29.329	3.259	2.965	0.329	29.251	3.25	2.965	0.329	29.251	3.25	2.942	0.327	29.982	3.331	2.965	0.329	29.252	3.25	2.938	0.326	30.096	3.344	11	13	13	12	6	3	1	0	0	39.75	61.875	86.063	60.75	53.156	22.781	0	0	77	369.875	4.804	3.302	17.549	9.552	0	0	0	26.324	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	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
2-ethoxyphenol	0	-0.358	86.439	27.219	1.361	44	134	48	125	5	6.356	1.765	1.888	0.042	22	2	11	31.664	24.2	0.316	502	916	428	1231	10.021	9.487	121	2.689	22.383	14.847	98.333	0	1.917	131.5	8.424	217	719	7.484	28.037	327	87.5	87.529	142.843	87.569	153.948	2.251	3.153	3.152	2.003	3.151	1.869	7.397	4.843	3.81	2.949	2.193	1.562	0.74	0.484	0.318	0.211	0.146	0.104	5.872	3.251	1.901	1.165	0.735	0.429	0.587	0.325	0.158	0.083	0.049	0.029	7.397	4.843	3.81	2.949	2.193	1.562	30.541	2.171	46.714	26.61	7.252	3.346	1.814	2.427	0.975	0.537	0.314	0.166	0.082	1	90	47	4.7	0.76	4	17	72	18	7	1.461	1.846	2.338	5.313	2.646	3.293	105.189	642.93	1.922	3.668	2.359	1.391	16.556	0.524	0.745	1.624	1.361	27.219	0.315	2.961	0.301	2.395	47.909	0.554	1.926	0.53	3.384	67.684	0.783	0.938	0.748	3.684	73.684	0.852	0.638	0.814	3.884	77.684	0.899	0.438	0.859	3.984	79.684	0.922	0.338	0.881	2.231	1.792	18.354	18.36	30.23	18.369	32.642	0.5	0.499	-1.906	0.497	-2.389	0	0	0	0	0	2.923	0.292	36.642	3.664	3.115	0.312	34.466	3.447	3.104	0.31	34.867	3.487	3.104	0.31	34.867	3.487	3.089	0.309	35.429	3.543	3.104	0.31	34.868	3.487	3.086	0.309	35.502	3.55	12	14	15	15	8	5	3	1	0	34.75	52.875	78.563	47.25	32.906	22.781	7.594	0	93	321.219	3.454	2.573	19.557	10.479	0	0	0	30.752	0	0	0	0	0	0	0	0	0	0	0	0	0	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	0	0	01101    0    0    0
2-ethylphenol	0	0.16	80.711	23.491	1.236	40	98	44	97	5	5.663	1.742	1.876	0.059	19	2	10	26.405	19.111	0.309	365	616	303	754	8.773	8.124	86	2.389	19.283	13.214	66.667	0	1.358	83.5	7.45	166	515	5.787	21.052	247	65.333	65.338	74.958	65.345	76.889	2.297	3.082	3.081	2.763	3.081	2.709	6.69	4.343	3.43	2.813	2	1.21	0.743	0.483	0.312	0.216	0.154	0.101	5.464	3.112	1.982	1.373	0.81	0.413	0.607	0.346	0.18	0.106	0.062	0.034	6.69	4.343	3.43	2.813	2	1.21	26.633	2.031	40.314	22.496	6.304	2.647	1.299	1.854	1.037	0.549	0.333	0.159	0.063	0.667	67	35	3.889	0.593	2.79	14	46	12	6	1.187	1.53	2.075	5.017	3.17	3.146	74.705	431.5	1.837	3.503	2.148	1.354	14.11	0.582	0.8	1.894	1.236	23.491	0.291	3.012	0.277	2.325	44.181	0.547	1.923	0.521	3.366	63.956	0.792	0.882	0.755	3.787	71.956	0.892	0.461	0.849	3.892	73.956	0.916	0.356	0.873	3.892	73.956	0.916	0.356	0.873	2.222	1.792	15.189	15.19	17.513	15.192	18.009	0.25	0.249	-0.953	0.248	-1.195	0	0	0	0	0	2.833	0.315	28.156	3.128	2.961	0.329	29.329	3.259	2.946	0.327	29.831	3.315	2.946	0.327	29.831	3.315	2.932	0.326	30.414	3.379	2.946	0.327	29.832	3.315	2.929	0.325	30.504	3.389	11	13	13	12	6	3	1	0	0	33.75	49.875	72.563	40.5	22.781	7.594	0	0	77	268.563	3.488	2.16	17.549	9.552	0	0	0	26.324	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	0	0	0	01101    0    0    0
2-hydroxybenzaldehyde	0	0.424	58.603	21.442	1.429	40	138	44	117	5	5.663	1.742	1.876	0.059	20	2	10	26.405	19.111	0.309	365	805	303	1273	8.773	8.124	86	2.389	19.283	13.214	66.667	0	1.358	83.5	7.45	166	515	5.787	21.052	247	55.667	55.674	70.104	55.685	73.001	2.297	3.522	3.522	2.947	3.521	2.856	6.69	4.343	3.43	2.813	2	1.21	0.743	0.483	0.312	0.216	0.154	0.101	4.742	2.575	1.677	1.064	0.587	0.315	0.527	0.286	0.152	0.082	0.045	0.026	6.69	4.343	3.43	2.813	2	1.21	27.34	2.031	40.314	25.856	5.984	2.421	1.151	1.61	0.858	0.549	0.333	0.159	0.063	0.667	67	35	3.889	0.593	2.79	14	46	12	6	1.187	1.53	2.075	5.017	3.17	3.146	74.705	431.5	1.753	3.754	2.148	1.354	14.11	0.582	0.8	1.894	1.429	21.442	0.366	2.477	0.334	2.466	36.994	0.631	1.441	0.575	3.24	48.603	0.829	0.667	0.756	3.774	56.603	0.966	0.133	0.881	3.907	58.603	1	0	0.912	3.907	58.603	1	0	0.912	2.222	1.792	12.746	12.748	16.208	12.75	16.925	0.5	0.499	-1.906	0.497	-2.389	0	0	0	0	0	2.833	0.315	28.156	3.128	2.961	0.329	29.329	3.259	2.965	0.329	29.233	3.248	2.965	0.329	29.233	3.248	2.937	0.326	30.172	3.352	2.965	0.329	29.234	3.248	2.932	0.326	30.307	3.367	11	13	13	12	6	3	1	0	0	42.75	65.25	91.125	68.344	56.953	22.781	0	0	77	393.703	5.113	3.571	17.549	9.552	0	0	0	26.324	0	0	0	0	0	0	0	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	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
2-isopropylphenol	0	0.798	98.107	26.559	1.207	46	104	51	105	6	6.068	1.667	1.835	0.048	21	3	12	31.104	22.8	0.293	474	762	396	911	9.788	15.811	114	2.533	22.9	15.163	91.333	0	1.563	115.5	8.633	210	671	7.715	27.743	314	89.75	89.756	100.578	89.764	102.751	2.396	3.094	3.093	2.825	3.093	2.779	7.56	4.715	4.17	3.034	2.335	1.342	0.756	0.472	0.321	0.202	0.146	0.096	6.334	3.494	2.714	1.559	0.976	0.48	0.633	0.349	0.209	0.104	0.061	0.034	7.56	4.715	4.17	3.034	2.335	1.342	28.869	2.09	48.306	24.131	7.291	2.844	1.585	2.073	1.048	0.572	0.327	0.16	0.062	0.667	76	40	4	0.6	3.6	16	68	12	11	1.185	1.571	2.151	5.339	2.722	3.299	96.789	608.672	1.485	3.63	2.168	1.396	16.456	0.57	0.788	1.869	1.207	26.559	0.271	3.252	0.26	2.275	50.054	0.51	2.184	0.49	3.209	70.598	0.72	1.25	0.691	3.573	78.598	0.801	0.887	0.769	3.664	80.598	0.822	0.796	0.789	3.664	80.598	0.822	0.796	0.789	2.267	1.792	18.682	18.683	21.055	18.684	21.566	0.25	0.249	-0.953	0.248	-1.195	0	0	0	0	0	2.965	0.296	32.367	3.237	3.122	0.312	34.638	3.464	3.11	0.311	35.146	3.515	3.11	0.311	35.146	3.515	3.096	0.31	35.777	3.578	3.11	0.311	35.147	3.515	3.092	0.309	35.883	3.588	13	15	16	14	8	5	2	0	0	36.75	55.875	79.313	50.625	37.969	15.188	0	0	93	321.219	3.454	2.573	19.385	10.514	0	0	0	30.514	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	0	0	0	01101    0    0    0
2-methoxyphenol	0	-0.51	69.487	23.835	1.402	40	130	44	117	5	5.663	1.742	1.876	0.059	20	2	10	26.405	19.111	0.309	365	724	303	1010	8.773	8.124	86	2.389	19.283	13.214	66.667	0	1.358	83.5	7.45	166	515	5.787	21.052	247	59.833	59.852	95.926	59.878	103.169	2.297	3.323	3.322	2.224	3.321	2.089	6.69	4.343	3.43	2.813	2	1.21	0.743	0.483	0.312	0.216	0.154	0.101	5.165	2.663	1.672	1.085	0.63	0.329	0.574	0.296	0.152	0.083	0.048	0.027	6.69	4.343	3.43	2.813	2	1.21	27.748	2.031	40.314	24.081	6.266	2.62	1.281	1.824	0.888	0.549	0.333	0.159	0.063	0.667	67	35	3.889	0.593	2.79	14	46	12	6	1.187	1.53	2.075	5.017	3.17	3.146	74.705	431.5	1.837	3.503	2.148	1.354	14.11	0.582	0.8	1.894	1.402	23.835	0.343	2.685	0.324	2.343	39.835	0.573	1.744	0.542	3.102	52.732	0.759	0.986	0.718	3.455	58.732	0.845	0.633	0.799	3.69	62.732	0.903	0.397	0.854	3.808	64.732	0.932	0.28	0.881	2.222	1.792	13.804	13.808	22.875	13.815	24.734	0.5	0.499	-1.906	0.497	-2.389	0	0	0	0	0	2.833	0.315	28.156	3.128	2.961	0.329	29.329	3.259	2.956	0.328	29.556	3.284	2.956	0.328	29.557	3.284	2.911	0.323	30.96	3.44	2.956	0.328	29.558	3.284	2.905	0.323	31.123	3.458	11	13	13	12	6	3	1	0	0	33.75	49.875	72.563	40.5	22.781	7.594	0	0	77	268.563	3.488	2.16	17.549	9.552	0	0	0	26.324	0	0	0	0	0	0	0	0	0	0	0	0	0	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	0	0	01101    0    0    0
2-methyl-3-chloronitrobenzene	0	0.68	69.487	32.326	1.902	52	173.605	59	161.111	7	6.474	1.61	1.801	0.039	24.833	4	15	35.886	26.545	0.278	595	1228.494	497	1796.222	10.735	27.185	146	2.655	26.8	17.202	118	0	1.572	153	9.883	264	859	9.198	34.133	399	97.339	97.208	146.347	101.817	157.956	2.509	3.723	3.727	2.644	3.591	2.482	8.431	5.126	4.675	3.626	2.564	1.597	0.766	0.466	0.312	0.201	0.135	0.089	6.63	3.4	2.548	1.845	0.963	0.496	0.603	0.309	0.17	0.103	0.051	0.028	8.931	5.415	5.046	4.033	2.789	1.815	35.83	2.141	57.072	33.632	8.177	2.989	1.559	2.222	0.927	0.588	0.347	0.161	0.07	0.667	87	46	4.182	0.595	4.132	19	83	14	18	1.16	1.495	2.209	5.63	3.096	3.436	121.495	821.953	1.936	3.999	2.229	1.434	18.976	0.566	0.786	1.856	1.902	32.326	0.465	2.186	0.433	2.778	47.222	0.68	1.31	0.632	3.41	57.977	0.834	0.677	0.776	3.69	62.732	0.903	0.397	0.84	3.69	62.732	0.903	0.397	0.84	3.69	62.732	0.903	0.397	0.84	2.318	1.792	18.285	18.262	28.105	19.137	30.692	1.29	1.303	-2.312	0.847	-2.796	0	0	0	0	0	3.08	0.28	37.279	3.389	3.274	0.298	40.282	3.662	3.277	0.298	40.001	3.636	3.277	0.298	39.991	3.636	3.236	0.294	41.835	3.803	3.273	0.298	40.327	3.666	3.225	0.293	42.111	3.828	15	18	19	18	11	8	2	0	0	45.75	70.875	102.938	81	75.938	22.781	0	0	113	453.031	4.009	3.834	21.234	11.485	0	0	0	34.381	0	0	0	0	0	0	0	0	0	0	0	4	0	0	0	0	0	0	10	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
2-methylphenol	0	-0.295	64	20.349	1.272	36	94	39	91	5	4.97	1.714	1.861	0.083	17	2	8	21.574	15	0.311	264	478	214	601	7.576	6.782	60	2.143	16.167	11.514	44	0	0.854	53	6.433	124	362	4.193	15.362	182	42.917	42.921	51.338	42.927	53.028	2.279	3.236	3.235	2.816	3.235	2.747	5.983	3.805	3.239	2.54	1.502	1.024	0.748	0.476	0.324	0.231	0.15	0.102	4.757	2.551	1.786	1.115	0.563	0.317	0.595	0.319	0.179	0.101	0.056	0.032	5.983	3.805	3.239	2.54	1.502	1.024	23.405	1.908	33.731	19	5.321	1.969	1.083	1.31	0.957	0.567	0.319	0.127	0.057	0.333	54	28	3.5	0.5	2	12	24	6	5	0.875	1	1.835	4.673	2	2.984	51.387	280.374	1.5	3.311	2.031	1.305	11.915	0.633	0.848	2.091	1.272	20.349	0.318	2.728	0.299	2.272	36.349	0.568	1.728	0.535	3.078	49.245	0.769	0.922	0.725	3.578	57.245	0.894	0.422	0.842	3.703	59.245	0.926	0.297	0.872	3.703	59.245	0.926	0.297	0.872	2.194	1.792	11.095	11.096	13.413	11.097	13.9	0.25	0.249	-0.953	0.248	-1.195	0	0	0	0	0	2.722	0.34	22.458	2.807	2.802	0.35	24.242	3.03	2.79	0.349	24.682	3.085	2.79	0.349	24.682	3.085	2.77	0.346	25.242	3.155	2.79	0.349	24.682	3.085	2.766	0.346	25.319	3.165	10	11	10	10	4	1	0	0	0	30.75	43.875	65.813	30.375	7.594	0	0	0	62	216.906	3.498	1.747	15.533	8.628	0	0	0	22.133	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	0	0	0	01101    0    0    0
2-nitro-benzamide	0	-0.721	75.059	33.143	1.841	56	226	63	199	7	7.167	1.636	1.817	0.028	28	4	16	41.114	31.333	0.272	756	1824	642	3334	11.806	37.31	188	2.848	30.433	18.973	158	0	1.711	208	10.967	332	1160	11.326	42.346	502	124.125	124.141	184.654	124.279	202.368	2.541	3.807	3.807	2.731	3.803	2.529	9.138	5.626	5.1	3.587	2.844	2.103	0.761	0.469	0.319	0.189	0.129	0.096	6.059	3.159	2.139	1.366	0.841	0.464	0.505	0.263	0.134	0.072	0.038	0.021	9.138	5.626	5.1	3.587	2.844	2.103	36.52	2.255	64.679	38.366	8.524	3.217	1.737	2.286	0.79	0.576	0.331	0.175	0.088	0.667	98	52	4.333	0.667	5.333	22	112	16	21	1.258	1.459	2.282	5.89	1.918	3.559	150.607	1107.307	1.855	4.311	2.281	1.466	21.634	0.544	0.763	1.776	1.841	33.143	0.442	2.329	0.404	3.059	55.059	0.734	1.111	0.672	3.392	61.059	0.813	0.778	0.745	3.837	69.059	0.92	0.333	0.842	3.948	71.059	0.947	0.222	0.867	3.948	71.059	0.947	0.222	0.867	2.323	1.792	21.394	21.397	32.479	21.421	35.927	1.036	1.034	-3.738	1.026	-4.784	0	0	0	0	0	3.178	0.265	43.809	3.651	3.414	0.285	46.137	3.845	3.418	0.285	45.737	3.811	3.418	0.285	45.738	3.811	3.376	0.281	47.917	3.993	3.417	0.285	45.743	3.812	3.364	0.28	48.383	4.032	16	19	22	22	12	9	4	4	0	56.25	94.5	141.75	113.906	125.297	68.344	102.516	0	132	764.813	5.794	7.135	23.243	12.446	0	0	0	38.895	0	0	0	0	0	0	4	14	0	0	0	0	0	0	10	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	01101    0    0    0
2-nitro-benzioc_acid	0	-1.637	69.487	30.226	1.778	56	242	63	207	7	7.167	1.636	1.817	0.028	28.5	4	16	41.114	31.333	0.272	756	1916	642	3662	11.806	37.31	188	2.848	30.433	18.973	158	0	1.711	208	10.967	332	1160	11.326	42.346	502	122.946	122.968	190.307	123.089	208.907	2.541	3.835	3.834	2.665	3.831	2.464	9.138	5.626	5.1	3.587	2.844	2.103	0.761	0.469	0.319	0.189	0.129	0.096	5.929	3.094	2.079	1.331	0.814	0.446	0.494	0.258	0.13	0.07	0.037	0.02	9.138	5.626	5.1	3.587	2.844	2.103	36.809	2.255	64.679	39.443	8.524	3.217	1.737	2.286	0.773	0.576	0.331	0.175	0.088	0.667	98	52	4.333	0.667	5.333	22	112	16	21	1.258	1.459	2.282	5.89	1.918	3.559	150.607	1107.307	1.855	4.311	2.281	1.466	21.634	0.544	0.763	1.776	1.778	30.226	0.435	2.309	0.396	3.029	51.487	0.741	1.059	0.674	3.382	57.487	0.827	0.706	0.753	3.852	65.487	0.942	0.235	0.858	3.97	67.487	0.971	0.118	0.884	3.97	67.487	0.971	0.118	0.884	2.323	1.792	21.171	21.175	33.534	21.196	37.133	1.143	1.14	-4.252	1.134	-5.378	0	0	0	0	0	3.178	0.265	43.809	3.651	3.414	0.285	46.137	3.845	3.42	0.285	45.646	3.804	3.42	0.285	45.647	3.804	3.371	0.281	48.152	4.013	3.42	0.285	45.651	3.804	3.36	0.28	48.619	4.052	16	19	22	22	12	9	4	4	0	56.25	94.5	141.75	113.906	125.297	68.344	102.516	0	132	764.813	5.794	7.135	23.243	12.446	0	0	0	38.895	0	0	0	0	0	0	0	8	0	0	0	0	0	0	20	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	01101    0    0    0
2-phenyl-nitrobenzene	0	1.301	110.039	36.49	1.52	74	226	85	223	10	10.633	1.915	2.032	0.005	32.5	4	21	57.463	46.933	0.258	1514	2870	1464	4864	14.887	16.462	352	3.352	43.379	25.722	273	15.304	2.224	454	15.001	712	3308	10.274	57.532	1664	234.857	234.872	296.276	235.011	315.143	1.961	2.923	2.923	2.43	2.922	2.316	10.673	7.288	6.254	4.986	4.164	3.344	0.712	0.455	0.298	0.185	0.122	0.084	7.96	4.577	3.14	2.186	1.495	0.979	0.531	0.286	0.15	0.081	0.044	0.024	10.673	7.288	6.254	4.986	4.164	3.344	45.625	2.707	95.934	47.194	9.564	4.031	1.925	2.57	0.858	0.564	0.331	0.188	0.103	0.75	177	86	5.733	0.853	7.529	32	224	30	6	0.909	1.933	2.653	6.533	2.79	3.882	278.524	2299.571	1.338	4.881	2.603	1.537	23.365	0.369	0.537	1.139	1.52	36.49	0.332	3.065	0.303	2.041	48.98	0.445	2.544	0.406	2.631	63.145	0.574	1.954	0.524	3.538	84.92	0.772	1.047	0.705	4.054	97.284	0.884	0.531	0.807	4.168	100.039	0.909	0.417	0.83	2.365	3.584	32.257	32.259	41.868	32.279	45.103	0.643	0.642	-2.345	0.637	-2.989	0	0	0	0	0	3.539	0.236	71.497	4.766	3.82	0.255	67.097	4.473	3.824	0.255	66.741	4.449	3.824	0.255	66.742	4.449	3.777	0.252	69.443	4.63	3.824	0.255	66.746	4.45	3.761	0.251	70.167	4.678	21	27	34	40	32	31	26	22	14	83.25	155.25	273.375	318.938	467.016	580.922	717.609	691.98	298	5101.041	17.118	54.157	30.316	15.381	0	0	0	88.4	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	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
2-tolunitrile	0	-0.24	64	20.349	1.272	40	110	44	107	5	5.663	1.742	1.876	0.059	18.5	2	10	26.405	19.111	0.309	365	682	303	930	8.773	8.124	86	2.389	19.283	13.214	66.667	0	1.358	83.5	7.45	166	515	5.787	21.052	247	61.619	61.619	63.171	61.626	63.6	2.297	3.214	3.214	3.154	3.214	3.138	6.69	4.343	3.43	2.813	2	1.21	0.743	0.483	0.312	0.216	0.154	0.101	5.257	2.801	1.927	1.266	0.698	0.362	0.584	0.311	0.175	0.097	0.054	0.03	6.69	4.343	3.43	2.813	2	1.21	26.409	2.031	40.314	23.821	5.844	2.323	1.087	1.509	0.934	0.549	0.333	0.159	0.063	0.667	67	35	3.889	0.593	2.79	14	46	12	6	1.187	1.53	2.075	5.017	3.17	3.146	74.705	431.5	1.352	3.832	2.148	1.354	14.11	0.582	0.8	1.894	1.272	20.349	0.318	2.728	0.29	1.921	30.739	0.48	2.079	0.437	2.953	47.245	0.738	1.047	0.672	3.328	53.245	0.832	0.672	0.758	3.578	57.245	0.894	0.422	0.815	3.703	59.245	0.926	0.297	0.843	2.222	1.792	14.12	14.12	14.425	14.121	14.51	0.143	0.143	-0.439	0.14	-0.6	0	0	0	0	0	2.833	0.315	28.156	3.128	2.961	0.329	29.329	3.259	2.961	0.329	29.419	3.269	2.961	0.329	29.419	3.269	2.96	0.329	29.458	3.273	2.961	0.329	29.419	3.269	2.96	0.329	29.467	3.274	11	13	13	12	6	3	1	0	0	39.75	61.875	86.063	60.75	53.156	22.781	0	0	77	369.875	4.804	3.302	17.549	9.552	0	0	0	26.324	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	0	0	0	01101    0    0    0
3-4-5-6-tetrabromo-2-methylphenol	0	2.574	64	28.349	1.772	60	122.269	72	124.148	9	6.592	1.5	1.732	0.037	24	6	21	40.226	29	0.249	696	937.528	570	895.59	11.444	72	174	2.636	31.6	19.703	136	0	0.873	178.5	11.45	318	1005	10.171	39.971	486	98.793	97.871	136.287	128.801	132.53	2.76	4.722	4.759	3.654	3.81	3.748	9.464	5.464	5.155	4.976	2.873	1.659	0.789	0.455	0.286	0.207	0.12	0.069	12.303	6.152	5.402	6.416	3.025	1.513	1.025	0.513	0.3	0.267	0.126	0.063	13.464	7.774	7.821	10.182	5.686	3.283	66.848	2.12	68.544	42	11.18	4.089	1.977	3.81	1.538	0.619	0.403	0.166	0.069	0.25	102	54	4.5	0.5	5	24	60	10	37	0.799	1	2.134	5.91	1	3.563	140.839	1028.391	1	3.731	2.241	1.469	21.598	0.605	0.828	2.044	1.772	28.349	0.443	2.228	0.417	2.703	43.245	0.676	1.297	0.636	3.078	49.245	0.769	0.922	0.725	3.578	57.245	0.894	0.422	0.842	3.703	59.245	0.926	0.297	0.872	3.703	59.245	0.926	0.297	0.872	2.414	1.792	17.287	17.142	23.929	22.37	23.436	3.564	3.648	0.156	0.836	0.497	0	0	0	0	0	3.2	0.267	40.625	3.385	3.419	0.285	46.475	3.873	3.417	0.285	45.577	3.798	3.417	0.285	45.509	3.792	3.388	0.282	48.067	4.006	3.404	0.284	47.619	3.968	3.383	0.282	47.883	3.99	18	24	24	24	18	6	0	0	0	56.25	84.375	126.563	121.5	45.563	0	0	0	138	492.75	3.571	4	22.897	12.489	0	0	0	37.6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	16	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	22	0	0	01101    0    0    0
3-4-dichloronitrobenzene	0	1.16	53.303	29.038	2.074	52	173.21	58	159.222	7	6.474	1.61	1.801	0.039	25.167	4	14	36.316	27.636	0.294	619	1268.321	521	1834.592	10.871	26.665	152	2.764	26.5	17.061	120	0	1.696	168.5	9.781	258	816	9.269	35.705	399	94.868	94.596	150.012	103.719	160.03	2.396	3.746	3.754	2.572	3.495	2.44	8.431	5.109	4.772	3.582	2.195	1.744	0.766	0.464	0.318	0.211	0.129	0.087	6.764	3.461	2.67	1.853	0.891	0.581	0.615	0.315	0.178	0.109	0.052	0.029	9.431	5.686	5.513	4.496	2.581	2.182	38.904	2.168	56.294	36.573	8.46	3.175	1.896	2.442	0.944	0.591	0.332	0.135	0.078	1	99	52	4.727	0.843	4.81	21	73	14	18	1.16	1.868	2.371	5.606	2.845	3.434	130.405	852.049	1.936	3.999	2.366	1.428	19.126	0.531	0.757	1.648	2.074	29.038	0.545	1.733	0.497	2.7	37.793	0.709	1.108	0.647	3.039	42.548	0.798	0.768	0.729	3.522	49.303	0.925	0.286	0.845	3.664	51.303	0.962	0.143	0.879	3.664	51.303	0.962	0.143	0.879	2.292	1.792	17.845	17.794	28.932	19.567	31.235	1.937	1.964	-2.278	1.057	-2.604	0	0	0	0	0	3.104	0.282	37.111	3.374	3.269	0.297	40.066	3.642	3.281	0.298	39.286	3.571	3.282	0.298	39.262	3.569	3.231	0.294	41.727	3.793	3.269	0.297	40.011	3.637	3.22	0.293	41.947	3.813	15	17	17	20	15	7	0	0	0	44.25	66.375	109.688	101.25	68.344	0	0	0	113	443.656	3.926	3.728	21.235	11.461	0	0	0	34.381	0	0	0	0	0	0	0	0	0	0	0	9	0	0	0	0	0	0	22	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3	0	0	0	0	0	01101    0    0    0
3-4-dimethylphenol	0	0.122	80.711	23.491	1.236	42	102	46	101	6	5.375	1.636	1.817	0.068	19	3	10	26.215	18.667	0.302	357	612	291	746	8.654	11.269	84	2.333	19.533	13.401	62.667	0	1.06	80	7.567	162	481	5.636	20.895	243	62	62.005	71.625	62.012	73.556	2.346	3.251	3.251	2.912	3.25	2.854	6.853	4.198	3.873	2.86	1.817	1.332	0.761	0.466	0.323	0.22	0.14	0.095	5.679	2.962	2.269	1.49	0.726	0.431	0.631	0.329	0.189	0.115	0.056	0.031	6.853	4.198	3.873	2.86	1.817	1.332	25.768	1.975	41.235	22.496	6.304	2.195	1.299	1.538	0.987	0.585	0.322	0.135	0.071	0.667	67	35	3.889	0.593	2.889	15	33	9	10	0.881	1.53	2.037	5.021	2.725	3.149	73.349	421.796	1.585	3.434	2.138	1.354	14.143	0.597	0.819	1.921	1.236	23.491	0.291	3.012	0.277	2.286	43.426	0.538	1.962	0.513	2.971	56.446	0.699	1.277	0.666	3.326	63.201	0.783	0.922	0.746	3.432	65.201	0.808	0.816	0.77	3.747	71.201	0.882	0.501	0.84	2.246	1.792	14.369	14.371	16.814	14.372	17.328	0.25	0.249	-0.953	0.248	-1.195	0	0	0	0	0	2.863	0.318	26.535	2.948	2.964	0.329	29.318	3.258	2.947	0.327	30.043	3.338	2.947	0.327	30.044	3.338	2.927	0.325	30.643	3.405	2.947	0.327	30.044	3.338	2.923	0.325	30.731	3.415	12	13	13	14	7	1	0	0	0	35.25	52.875	82.688	50.625	7.594	0	0	0	78	272.531	3.494	2.193	17.382	9.566	0	0	0	26	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	0	0	0	01101    0    0    0
3-5-dibromosalicylaldehyde	0	1.638	58.603	26.952	1.797	52	152.134	59	132.074	7	6.474	1.61	1.801	0.039	23.5	4	15	35.875	26.545	0.278	593	1107.727	493	1493.936	10.722	25.14	146	2.655	26.8	17.202	115.333	0	1.282	153	9.883	264	843	8.761	33.643	403	85.345	84.932	114.419	99	115.125	2.512	4.177	4.194	3.325	3.716	3.316	8.431	5.147	4.581	3.645	2.68	1.77	0.766	0.468	0.305	0.202	0.134	0.089	8.515	4.367	3.713	2.247	1.934	0.79	0.774	0.397	0.248	0.125	0.097	0.039	10.431	6.302	6.139	4.878	4.265	2.677	48.91	2.141	57.164	37.109	8.911	3.477	1.89	2.817	1.191	0.58	0.35	0.173	0.081	0.667	91	48	4.364	0.579	4.413	20	72	16	18	1.16	1.349	2.209	5.63	3.459	3.434	121.495	821.953	1.79	3.942	2.252	1.434	18.982	0.566	0.788	1.837	1.797	26.952	0.46	2.11	0.419	3.057	45.848	0.782	0.85	0.713	3.64	54.603	0.932	0.267	0.849	3.907	58.603	1	0	0.912	3.907	58.603	1	0	0.912	3.907	58.603	1	0	0.912	2.325	1.792	16.095	16.022	21.813	18.707	22.049	2.157	2.198	-1.352	0.791	-1.543	0	0	0	0	0	3.073	0.279	38.054	3.459	3.269	0.297	40.381	3.671	3.28	0.298	39.563	3.597	3.28	0.298	39.529	3.594	3.242	0.295	41.567	3.779	3.265	0.297	40.663	3.697	3.238	0.294	41.583	3.78	15	18	20	20	13	6	1	0	0	53.25	87.75	131.625	118.969	94.922	22.781	0	0	115	565.797	4.92	5.083	21.241	11.486	0	0	0	34.057	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4	0	0	0	0	18	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4	0	0	01101    0    0    0
3-5-dichloronitrobenzene	0	1.13	53.303	29.038	2.074	52	173.21	57	158.222	7	6.474	1.61	1.801	0.039	25.167	4	13	36.183	27.273	0.287	611	1248.543	513	1805.753	10.82	26.306	150	2.727	26.533	17.059	120	0	1.634	162	9.783	260	829	9.238	35.038	399	93.535	93.263	148.679	102.386	158.696	2.427	3.796	3.805	2.593	3.539	2.458	8.431	5.092	4.922	3.158	2.554	1.833	0.766	0.463	0.328	0.197	0.134	0.092	6.764	3.455	2.758	1.495	1.159	0.551	0.615	0.314	0.184	0.093	0.061	0.028	9.431	5.67	5.738	3.629	3.318	2.298	38.803	2.165	56.341	31.859	8.46	3.175	2.151	2.442	0.942	0.585	0.308	0.157	0.086	0.667	91	48	4.364	0.579	4.529	20	80	14	18	1.16	1.349	2.263	5.619	2.732	3.436	124.483	842.851	1.936	3.999	2.281	1.431	19.048	0.541	0.764	1.704	2.074	29.038	0.545	1.733	0.497	2.7	37.793	0.709	1.108	0.647	2.896	40.548	0.761	0.911	0.695	3.093	43.303	0.812	0.714	0.742	3.093	43.303	0.812	0.714	0.742	3.093	43.303	0.812	0.714	0.742	2.288	1.792	17.55	17.5	28.599	19.273	30.9	1.937	1.964	-2.278	1.057	-2.604	0	0	0	0	0	3.103	0.282	37.123	3.375	3.273	0.298	40.053	3.641	3.285	0.299	39.256	3.569	3.285	0.299	39.232	3.567	3.234	0.294	41.704	3.791	3.272	0.297	39.986	3.635	3.223	0.293	41.928	3.812	15	16	19	20	13	8	0	0	0	42.75	70.875	109.688	91.125	75.938	0	0	0	113	444.125	3.93	3.734	21.234	11.468	0	0	0	34.381	0	0	0	0	0	0	0	0	0	0	0	8	0	0	0	0	0	0	20	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4	0	0	0	0	0	01101    0    0    0
3-5-dichlorophenol	0	1.569	48.106	22.596	1.738	42	101.21	45	98.222	6	5.375	1.636	1.817	0.068	19.667	3	9	26.224	18.667	0.3	357	596.988	291	704.42	8.647	11.091	84	2.333	19.5	13.375	63	0	0.95	79.5	7.55	162	480	5.629	20.8	243	51.647	51.426	71.088	58.655	70.474	2.341	3.741	3.754	2.922	3.388	2.949	6.853	4.182	4.023	2.414	2.349	0.986	0.761	0.465	0.335	0.201	0.157	0.082	5.947	3.09	2.501	1.284	1.054	0.371	0.661	0.343	0.208	0.107	0.07	0.031	7.853	4.759	4.839	2.886	3.213	1.178	32.017	1.979	41.122	23.612	6.867	2.56	1.858	1.953	1.03	0.578	0.289	0.16	0.058	0.333	63	33	3.667	0.444	2.889	16	24	7	10	0.881	0.918	1.959	5.026	1.585	3.151	70.529	422.161	1.585	3.434	2.049	1.355	14.127	0.595	0.817	1.903	1.738	22.596	0.47	1.962	0.435	2.661	34.596	0.719	1.039	0.665	2.873	37.351	0.776	0.827	0.718	3.085	40.106	0.834	0.615	0.771	3.085	40.106	0.834	0.615	0.771	3.085	40.106	0.834	0.615	0.771	2.236	1.792	11.911	11.861	16.636	13.548	16.566	1.544	1.572	-0.886	0.668	-0.809	0	0	0	0	0	2.868	0.319	26.529	2.948	2.967	0.33	29.237	3.249	2.969	0.33	29.045	3.227	2.97	0.33	29.022	3.225	2.931	0.326	30.542	3.394	2.956	0.328	29.702	3.3	2.929	0.325	30.477	3.386	12	12	15	12	9	0	0	0	0	33.75	57.375	75.938	60.75	0	0	0	0	78	271.313	3.478	2.18	17.382	9.564	0	0	0	26	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4	0	0	0	0	0	01101    0    0    0
3-5-dimethylphenol	0	0.113	80.711	23.491	1.236	42	102	45	100	6	5.375	1.636	1.817	0.068	19	3	9	26.224	18.667	0.3	357	608	291	738	8.647	11.091	84	2.333	19.5	13.375	63	0	0.95	79.5	7.55	162	480	5.629	20.8	243	62	62.005	71.625	62.012	73.556	2.341	3.246	3.245	2.904	3.245	2.846	6.853	4.182	4.023	2.414	2.349	0.986	0.761	0.465	0.335	0.201	0.157	0.082	5.679	2.956	2.346	1.206	0.951	0.348	0.631	0.328	0.195	0.101	0.063	0.029	6.853	4.182	4.023	2.414	2.349	0.986	25.667	1.979	41.122	19.654	6.304	2.195	1.542	1.538	0.985	0.578	0.289	0.16	0.058	0.333	63	33	3.667	0.444	2.889	16	24	7	10	0.881	0.918	1.959	5.026	1.585	3.151	70.529	422.161	1.585	3.434	2.049	1.355	14.127	0.595	0.817	1.903	1.236	23.491	0.291	3.012	0.277	2.286	43.426	0.538	1.962	0.513	2.866	54.446	0.675	1.382	0.643	3.011	57.201	0.709	1.237	0.675	3.011	57.201	0.709	1.237	0.675	3.011	57.201	0.709	1.237	0.675	2.236	1.792	14.357	14.359	16.76	14.36	17.269	0.25	0.249	-0.953	0.248	-1.195	0	0	0	0	0	2.868	0.319	26.529	2.948	2.967	0.33	29.237	3.249	2.949	0.328	29.968	3.33	2.949	0.328	29.969	3.33	2.93	0.326	30.575	3.397	2.949	0.328	29.969	3.33	2.926	0.325	30.666	3.407	12	12	15	12	9	0	0	0	0	33.75	57.375	75.938	60.75	0	0	0	0	78	271.313	3.478	2.18	17.382	9.564	0	0	0	26	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	0	0	0	01101    0    0    0
3-amino-4-hydroxybenzenesulfonic_acid	0	-1.053	80.711	37.549	1.976	60	206.444	67	119	9	6.762	1.548	1.757	0.034	28.5	5	16	41.2	31.5	0.278	762	1736.444	642	3074.334	11.792	52.412	189	2.864	30.733	19.266	151.667	0	1.816	215	11.138	309	988	11.586	44.61	480	103.866	103.855	174.207	130.794	158.461	2.512	4.511	4.511	2.881	3.601	3.175	9.353	5.41	5.831	3.823	2.334	1.892	0.779	0.451	0.324	0.201	0.123	0.082	6.745	4.41	3.617	2.147	1.209	0.793	0.562	0.368	0.201	0.113	0.064	0.034	9.603	6.304	7.218	4.566	2.862	2.419	43.768	2.2	65.939	37.301	7.817	2.1	1.43	1.368	1.103	0.617	0.323	0.123	0.074	1	110	58	4.833	0.861	5.25	23	102	18	27	1.124	1.855	2.413	5.87	2.522	3.561	159.226	1109.389	2.23	4.088	2.36	1.461	21.834	0.534	0.761	1.676	1.976	37.549	0.465	2.272	0.431	3.432	65.201	0.808	0.816	0.748	3.787	71.956	0.892	0.461	0.826	4.037	76.711	0.95	0.211	0.881	4.037	76.711	0.95	0.211	0.881	4.037	76.711	0.95	0.211	0.881	2.349	1.792	18.106	18.105	30.446	22.579	27.772	1.768	1.766	-4.171	1.206	-4.985	0	0	0	0	0	3.236	0.27	41.064	3.422	3.418	0.285	45.866	3.822	3.412	0.284	45.136	3.761	3.412	0.284	45.136	3.761	3.378	0.281	47.878	3.99	3.416	0.285	45.635	3.803	3.371	0.281	47.754	3.979	18	19	19	23	19	10	0	0	0	50.25	75.375	127.688	135	108.844	0	0	0	132	561.656	4.255	4.845	23.006	12.442	0	0	0	38.571	0	0	0	0	0	0	0	18	4	0	0	0	0	0	18	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	01101    0    0    0
3-amino-nitrobenzene	0	0.026	64	28.98	1.811	46	174	50	158	6	6.068	1.667	1.835	0.048	23	3	11	31.367	23.4	0.303	486	1130	408	1891	9.861	15.133	117	2.6	22.717	15.07	92.833	0	1.686	122.5	8.567	207	648	7.743	28.41	314	79.429	79.439	122.903	79.545	136.135	2.32	3.392	3.392	2.351	3.388	2.156	7.56	4.698	4.276	2.92	2.087	1.572	0.756	0.47	0.329	0.209	0.139	0.098	5.15	2.699	1.852	1.081	0.638	0.361	0.515	0.27	0.142	0.077	0.043	0.023	7.56	4.698	4.276	2.92	2.087	1.572	30.378	2.108	47.811	29.056	6.867	2.56	1.613	1.758	0.81	0.574	0.307	0.143	0.078	0.667	80	42	4.2	0.64	3.68	17	64	12	11	1.185	1.522	2.225	5.326	2.371	3.299	100.103	623.09	1.846	3.916	2.262	1.393	16.543	0.544	0.767	1.708	1.811	28.98	0.453	2.189	0.419	2.625	42	0.656	1.375	0.607	3.125	50	0.781	0.875	0.723	3.625	58	0.906	0.375	0.839	3.75	60	0.938	0.25	0.868	3.75	60	0.938	0.25	0.868	2.243	1.792	16.405	16.407	25.888	16.429	28.925	0.786	0.784	-2.784	0.778	-3.589	0	0	0	0	0	2.988	0.299	32.054	3.205	3.123	0.312	34.415	3.442	3.124	0.312	34.246	3.425	3.124	0.312	34.247	3.425	3.085	0.308	35.942	3.594	3.124	0.312	34.251	3.425	3.075	0.307	36.302	3.63	13	14	15	16	9	6	0	0	0	38.25	59.625	92.813	65.813	60.75	0	0	0	93	366	3.935	3.078	19.386	10.495	0	0	0	30.514	0	0	0	0	0	0	4	10	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	01101    0    0    0
3-bromonitrobenzene	0	0.75	53.303	27.793	1.985	46	165.067	50	147.037	6	6.068	1.667	1.835	0.048	22.25	3	11	31.367	23.4	0.303	486	1041.586	408	1537.445	9.861	15.133	117	2.6	22.717	15.07	92.833	0	1.686	122.5	8.567	207	648	7.743	28.41	314	73.257	73.077	116.456	79.485	126.928	2.32	3.612	3.619	2.459	3.39	2.29	7.56	4.698	4.276	2.92	2.087	1.572	0.756	0.47	0.329	0.209	0.139	0.098	6.537	3.392	2.653	1.512	0.977	0.568	0.654	0.339	0.204	0.108	0.065	0.035	8.56	5.276	5.092	3.444	2.593	2.08	38.461	2.108	47.811	30.931	7.381	2.905	1.883	2.144	1.018	0.574	0.307	0.143	0.078	0.667	80	42	4.2	0.64	3.68	17	64	12	11	1.185	1.522	2.225	5.326	2.371	3.299	100.103	623.09	1.846	3.916	2.262	1.393	16.543	0.544	0.767	1.708	1.985	27.793	0.521	1.822	0.476	2.522	35.303	0.662	1.286	0.605	3.093	43.303	0.812	0.714	0.742	3.664	51.303	0.962	0.143	0.879	3.664	51.303	0.962	0.143	0.879	3.664	51.303	0.962	0.143	0.879	2.243	1.792	15.09	15.055	24.56	16.415	27.084	1.471	1.491	-2.068	0.784	-2.566	0	0	0	0	0	2.988	0.299	32.054	3.205	3.123	0.312	34.415	3.442	3.135	0.313	33.688	3.369	3.135	0.313	33.672	3.367	3.089	0.309	35.625	3.562	3.124	0.312	34.246	3.425	3.078	0.308	35.908	3.591	13	14	15	16	9	6	0	0	0	38.25	59.625	92.813	65.813	60.75	0	0	0	93	366	3.935	3.078	19.386	10.495	0	0	0	30.514	0	0	0	0	0	0	0	0	0	0	0	0	4	0	0	0	0	0	0	10	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
3-bromonitrobenzene	0	1.03	53.303	27.793	1.985	46	165.067	50	147.037	6	6.068	1.667	1.835	0.048	22.25	3	11	31.367	23.4	0.303	486	1041.586	408	1537.445	9.861	15.133	117	2.6	22.717	15.07	92.833	0	1.686	122.5	8.567	207	648	7.743	28.41	314	73.257	73.077	116.456	79.485	126.928	2.32	3.612	3.619	2.459	3.39	2.29	7.56	4.698	4.276	2.92	2.087	1.572	0.756	0.47	0.329	0.209	0.139	0.098	6.537	3.392	2.653	1.512	0.977	0.568	0.654	0.339	0.204	0.108	0.065	0.035	8.56	5.276	5.092	3.444	2.593	2.08	38.461	2.108	47.811	30.931	7.381	2.905	1.883	2.144	1.018	0.574	0.307	0.143	0.078	0.667	80	42	4.2	0.64	3.68	17	64	12	11	1.185	1.522	2.225	5.326	2.371	3.299	100.103	623.09	1.846	3.916	2.262	1.393	16.543	0.544	0.767	1.708	1.985	27.793	0.521	1.822	0.476	2.522	35.303	0.662	1.286	0.605	3.093	43.303	0.812	0.714	0.742	3.664	51.303	0.962	0.143	0.879	3.664	51.303	0.962	0.143	0.879	3.664	51.303	0.962	0.143	0.879	2.243	1.792	15.09	15.055	24.56	16.415	27.084	1.471	1.491	-2.068	0.784	-2.566	0	0	0	0	0	2.988	0.299	32.054	3.205	3.123	0.312	34.415	3.442	3.135	0.313	33.688	3.369	3.135	0.313	33.672	3.367	3.089	0.309	35.625	3.562	3.124	0.312	34.246	3.425	3.078	0.308	35.908	3.591	13	14	15	16	9	6	0	0	0	38.25	59.625	92.813	65.813	60.75	0	0	0	93	366	3.935	3.078	19.386	10.495	0	0	0	30.514	0	0	0	0	0	0	0	0	0	0	0	0	4	0	0	0	0	0	0	10	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
3-chloro-5-methoxyphenol	0	0.757	69.487	28.184	1.658	46	137.605	50	125.111	6	6.068	1.667	1.835	0.048	22.333	3	11	31.273	23.2	0.3	480	893.383	400	1204.556	9.819	13.82	116	2.578	22.767	15.092	90.5	0	1.408	120	8.583	210	653	7.267	27.419	320	77.343	77.237	123.77	81.33	130.546	2.347	3.518	3.522	2.38	3.379	2.277	7.56	4.72	4.192	2.853	2.447	1.498	0.756	0.472	0.322	0.204	0.144	0.094	6.221	3.135	2.286	1.31	0.885	0.471	0.622	0.313	0.176	0.094	0.052	0.029	8.06	5.008	4.6	3.089	2.815	1.678	33.185	2.103	48.026	29.315	7.535	3.011	1.967	2.269	0.94	0.563	0.308	0.167	0.079	0.667	82	43	4.3	0.56	3.84	18	52	14	11	1.185	1.361	2.2	5.331	2.322	3.297	99	618.393	1.895	3.605	2.239	1.395	16.516	0.552	0.775	1.732	1.658	28.184	0.406	2.43	0.384	2.778	47.222	0.68	1.31	0.643	3.41	57.977	0.834	0.677	0.789	3.69	62.732	0.903	0.397	0.854	3.808	64.732	0.932	0.28	0.881	3.808	64.732	0.932	0.28	0.881	2.255	1.792	16.139	16.118	26.731	16.963	28.41	1.147	1.16	-1.873	0.707	-2.196	0	0	0	0	0	2.971	0.297	33.009	3.301	3.119	0.312	34.548	3.455	3.115	0.311	34.639	3.464	3.115	0.311	34.63	3.463	3.062	0.306	36.643	3.664	3.11	0.311	34.947	3.495	3.054	0.305	36.787	3.679	13	14	17	16	11	4	0	0	0	36.75	61.875	87.188	70.875	25.313	0	0	0	95	328.5	3.458	2.633	19.398	10.501	0	0	0	30.19	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4	0	0	0	8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
3-chloronitrobenzene	0	0.73	53.303	27.793	1.985	46	165.605	50	149.111	6	6.068	1.667	1.835	0.048	22.833	3	11	31.367	23.4	0.303	486	1057.161	408	1604.333	9.861	15.133	117	2.6	22.717	15.07	92.833	0	1.686	122.5	8.567	207	648	7.743	28.41	314	74.891	74.773	118.649	78.92	129.001	2.32	3.549	3.553	2.421	3.408	2.257	7.56	4.698	4.276	2.92	2.087	1.572	0.756	0.47	0.329	0.209	0.139	0.098	5.707	2.977	2.173	1.254	0.774	0.444	0.571	0.298	0.167	0.09	0.052	0.028	8.06	4.987	4.684	3.182	2.34	1.826	33.264	2.108	47.811	30.931	7.188	2.774	1.78	1.994	0.893	0.574	0.307	0.143	0.078	0.667	80	42	4.2	0.64	3.68	17	64	12	11	1.185	1.522	2.225	5.326	2.371	3.299	100.103	623.09	1.846	3.916	2.262	1.393	16.543	0.544	0.767	1.708	1.985	27.793	0.521	1.822	0.476	2.522	35.303	0.662	1.286	0.605	3.093	43.303	0.812	0.714	0.742	3.664	51.303	0.962	0.143	0.879	3.664	51.303	0.962	0.143	0.879	3.664	51.303	0.962	0.143	0.879	2.243	1.792	15.42	15.396	24.999	16.288	27.478	1.29	1.303	-2.312	0.847	-2.796	0	0	0	0	0	2.988	0.299	32.054	3.205	3.123	0.312	34.415	3.442	3.133	0.313	33.836	3.384	3.133	0.313	33.824	3.382	3.088	0.309	35.735	3.573	3.125	0.313	34.196	3.42	3.078	0.308	35.997	3.6	13	14	15	16	9	6	0	0	0	38.25	59.625	92.813	65.813	60.75	0	0	0	93	366	3.935	3.078	19.386	10.495	0	0	0	30.514	0	0	0	0	0	0	0	0	0	0	0	4	0	0	0	0	0	0	10	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
3-chlorophenol	0	0.871	48.106	20.986	1.614	36	93.605	38	89.111	5	4.97	1.714	1.861	0.083	17.333	2	7	21.708	15.25	0.318	268	481.383	218	597.667	7.614	6.557	61	2.179	16.083	11.465	44.5	0	1.069	55	6.4	123	355	4.205	15.6	182	39.054	38.959	51.77	42.125	52.346	2.231	3.455	3.462	2.783	3.256	2.764	5.983	3.788	3.377	2.199	1.737	0.971	0.748	0.473	0.338	0.22	0.158	0.097	4.891	2.612	1.916	1.043	0.661	0.319	0.611	0.326	0.192	0.104	0.06	0.032	6.483	4.076	3.785	2.461	2.041	1.089	26.479	1.918	33.496	22.459	5.601	2.157	1.49	1.51	0.979	0.563	0.284	0.139	0.06	0.333	54	28	3.5	0.5	1.875	13	18	6	5	0.875	1	1.892	4.664	1.561	2.984	52.98	284.491	1.5	3.311	2.035	1.303	11.963	0.612	0.834	1.945	1.614	20.986	0.436	2.086	0.404	2.47	32.106	0.667	1.231	0.617	3.085	40.106	0.834	0.615	0.771	3.7	48.106	1	0	0.925	3.7	48.106	1	0	0.925	3.7	48.106	1	0	0.925	2.175	1.792	10.092	10.069	13.576	10.894	13.783	0.897	0.911	-0.92	0.458	-1.002	0	0	0	0	0	2.737	0.342	22.288	2.786	2.802	0.35	24.122	3.015	2.801	0.35	24.13	3.016	2.801	0.35	24.119	3.015	2.768	0.346	25.139	3.142	2.793	0.349	24.445	3.056	2.765	0.346	25.144	3.143	10	10	11	10	5	0	0	0	0	29.25	46.125	65.813	35.438	0	0	0	0	62	215.125	3.47	1.727	15.533	8.611	0	0	0	22.133	0	0	0	0	0	0	0	0	0	0	0	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	0	0	0	0	0	0	01101    0    0    0
3-cyano-4-6-dimethyl-2-OH_pyridine	0	-0.7	80.711	30.711	1.616	52	166	59	160	7	6.474	1.61	1.801	0.039	24	4	15	35.868	26.545	0.278	593	1208	493	1808	10.727	24.98	146	2.655	26.817	17.212	115	0	1.268	153.5	9.89	264	844	8.765	33.714	403	103.786	103.795	126.264	103.868	131.145	2.516	3.594	3.593	3.006	3.591	2.907	8.431	5.147	4.603	3.482	3.081	1.361	0.766	0.468	0.307	0.193	0.147	0.076	6.419	3.222	2.391	1.437	0.955	0.377	0.584	0.293	0.159	0.08	0.045	0.021	8.431	5.147	4.603	3.482	3.081	1.361	32.222	2.14	57.214	32.832	7.714	2.692	1.364	1.888	0.879	0.578	0.348	0.184	0.066	1	91	48	4.364	0.826	4.413	20	72	16	18	1.16	1.859	2.23	5.628	2.914	3.433	122.661	821.662	1.539	4.02	2.21	1.434	18.986	0.568	0.789	1.848	1.616	30.711	0.381	2.632	0.353	2.898	55.059	0.682	1.35	0.632	3.432	65.201	0.808	0.816	0.748	3.747	71.201	0.882	0.501	0.817	3.747	71.201	0.882	0.501	0.817	3.747	71.201	0.882	0.501	0.817	2.327	1.792	19.704	19.705	23.955	19.718	24.92	0.536	0.535	-1.831	0.529	-2.395	0	0	0	0	0	3.073	0.279	37.828	3.439	3.267	0.297	40.448	3.677	3.257	0.296	41.098	3.736	3.257	0.296	41.098	3.736	3.246	0.295	41.528	3.775	3.257	0.296	41.096	3.736	3.242	0.295	41.619	3.784	15	18	21	18	15	4	2	0	0	50.25	86.625	113.063	126.563	60.75	45.563	0	0	115	538.313	4.681	4.773	21.24	11.487	0	0	0	34.057	0	0	0	0	0	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	0	0	0	0	0	0	0	0	01101    0    0    0
3-cyanophenol	0	-0.064	53.303	22.042	1.574	40	134	43	122	5	5.663	1.742	1.876	0.059	19.5	2	9	26.614	19.556	0.319	373	816	311	1310	8.834	8	88	2.444	19.15	13.142	67.667	0	1.487	88	7.4	164	500	5.807	21.505	247	60.952	60.958	72.129	60.971	74.489	2.232	3.212	3.212	2.828	3.211	2.76	6.69	4.326	3.546	2.622	1.931	1.331	0.743	0.481	0.322	0.219	0.149	0.102	4.704	2.519	1.662	0.975	0.575	0.312	0.523	0.28	0.151	0.081	0.044	0.024	6.69	4.326	3.546	2.622	1.931	1.331	26.885	2.046	39.948	26.803	5.806	2.297	1.28	1.482	0.84	0.548	0.307	0.152	0.074	0.667	71	37	4.111	0.593	2.84	15	41	12	6	1.187	1.53	2.15	5.005	2.948	3.146	77.395	440.417	1.352	3.832	2.225	1.35	14.183	0.558	0.781	1.735	1.574	22.042	0.414	2.233	0.371	2.407	33.693	0.632	1.401	0.567	3.236	45.303	0.85	0.571	0.762	3.807	53.303	1	0	0.896	3.807	53.303	1	0	0.896	3.807	53.303	1	0	0.896	2.2	1.792	13.972	13.973	16.73	13.976	17.328	0.393	0.392	-1.392	0.389	-1.795	0	0	0	0	0	2.85	0.317	28.08	3.12	2.962	0.329	29.15	3.239	2.964	0.329	29.102	3.234	2.964	0.329	29.103	3.234	2.939	0.327	29.86	3.318	2.964	0.329	29.104	3.234	2.934	0.326	29.978	3.331	11	12	13	13	7	3	0	0	0	38.25	59.625	92.813	65.813	60.75	0	0	0	77	362.75	4.711	3.222	17.549	9.534	0	0	0	26.324	0	0	0	0	0	0	0	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	01101    0    0    0
3-ethoxy-4-hydroxybenzaldehyde	0	0.015	98.107	31.604	1.437	54	186	60	161	6	7.455	1.714	1.861	0.024	27	3	15	41.927	33.667	0.298	810	1648	698	2604	12.088	20.125	202	3.061	29.66	18.556	166	0	1.945	244.5	10.68	334	1149	10.69	43.467	521	139.958	139.998	216.356	140.054	231.685	2.357	3.419	3.418	2.319	3.417	2.18	8.975	5.774	4.613	3.708	2.657	2.108	0.748	0.481	0.308	0.206	0.133	0.092	6.78	3.686	2.278	1.42	0.875	0.548	0.565	0.307	0.152	0.079	0.044	0.024	8.975	5.774	4.613	3.708	2.657	2.108	36.839	2.344	62.534	35.394	8.911	3.998	2.149	2.969	0.921	0.545	0.326	0.169	0.097	0.75	126	66	5.5	0.833	6.278	24	116	24	15	1.528	1.918	2.555	5.857	3.085	3.552	168.65	1183.068	1.959	4.127	2.548	1.46	21.825	0.492	0.714	1.491	1.437	31.604	0.322	3.023	0.304	2.765	60.823	0.62	1.695	0.585	3.936	86.598	0.883	0.523	0.833	4.152	91.353	0.931	0.307	0.878	4.152	91.353	0.931	0.307	0.878	4.152	91.353	0.931	0.307	0.878	2.29	1.792	24.491	24.498	38.479	24.508	41.323	0.75	0.748	-2.859	0.745	-3.584	0	0	0	0	0	3.137	0.261	50.448	4.204	3.403	0.284	45.937	3.828	3.397	0.283	46.165	3.847	3.397	0.283	46.166	3.847	3.371	0.281	47.389	3.949	3.397	0.283	46.168	3.847	3.367	0.281	47.547	3.962	15	18	20	23	17	10	5	2	0	50.5	79.875	134.25	138.375	108	45.563	22.781	0	134	636.844	4.753	5.67	23.427	12.411	0	0	0	38.81	0	0	0	0	0	0	0	0	0	0	0	0	0	0	14	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	01101    0    0    0
3-fluorophenol	0	0.381	48.106	20.986	1.614	36	142	38	114	5	4.97	1.714	1.861	0.083	18.5	2	7	21.708	15.25	0.318	268	648	218	1027	7.614	6.557	61	2.179	16.083	11.465	44.5	0	1.069	55	6.4	123	355	4.205	15.6	182	41.25	41.012	62.08	41.399	68.813	2.231	3.31	3.324	2.41	3.3	2.221	5.983	3.788	3.377	2.199	1.737	0.971	0.748	0.473	0.338	0.22	0.158	0.097	4.135	2.234	1.48	0.808	0.476	0.246	0.517	0.279	0.148	0.081	0.043	0.025	5.983	3.788	3.377	2.199	1.737	0.971	24.17	1.918	33.496	22.459	5.257	1.927	1.297	1.266	0.838	0.563	0.284	0.139	0.06	0.333	54	28	3.5	0.5	1.875	13	18	6	5	0.875	1	1.892	4.664	1.561	2.984	52.98	284.491	1.5	3.311	2.035	1.303	11.963	0.612	0.834	1.945	1.614	20.986	0.436	2.086	0.404	2.47	32.106	0.667	1.231	0.617	3.085	40.106	0.834	0.615	0.771	3.7	48.106	1	0	0.925	3.7	48.106	1	0	0.925	3.7	48.106	1	0	0.925	2.175	1.792	10.66	10.597	16.403	10.7	18.312	0.583	0.617	-2.392	0.562	-3.354	0	0	0	0	0	2.737	0.342	22.288	2.786	2.802	0.35	24.122	3.015	2.795	0.349	24.36	3.045	2.796	0.349	24.336	3.042	2.751	0.344	25.663	3.208	2.795	0.349	24.375	3.047	2.743	0.343	25.882	3.235	10	10	11	10	5	0	0	0	0	29.25	46.125	65.813	35.438	0	0	0	0	62	215.125	3.47	1.727	15.533	8.611	0	0	0	22.133	0	0	0	0	0	0	0	0	0	0	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	0	0	0	0	0	0	0	01101    0    0    0
3-hydroxy-4-methoxybenzaldehyde	0	-0.141	80.711	27.956	1.471	50	182	56	153	6	6.762	1.692	1.849	0.034	25	3	14	36.559	28.364	0.304	633	1381	537	2283	10.992	17.176	156	2.836	26.193	16.854	123	0	1.634	178.5	9.649	264	849	8.963	35.49	411	104.25	104.277	155.984	104.315	166.364	2.345	3.502	3.501	2.513	3.5	2.381	8.268	5.274	4.233	3.557	2.548	1.656	0.752	0.479	0.302	0.209	0.142	0.087	6.073	3.098	2.049	1.339	0.78	0.421	0.552	0.282	0.146	0.079	0.043	0.022	8.268	5.274	4.233	3.557	2.548	1.656	34.046	2.22	55.322	32.832	7.92	3.28	1.638	2.362	0.845	0.555	0.344	0.166	0.078	0.75	109	57	5.182	0.959	5.306	22	70	18	14	1.273	1.936	2.451	5.595	2.914	3.427	134.786	872.845	1.936	3.999	2.446	1.427	19.143	0.517	0.742	1.578	1.471	27.956	0.346	2.777	0.323	2.753	52.304	0.648	1.495	0.604	3.747	71.201	0.882	0.501	0.823	3.998	75.956	0.941	0.25	0.878	3.998	75.956	0.941	0.25	0.878	3.998	75.956	0.941	0.25	0.878	2.282	1.792	19.776	19.781	30.588	19.789	32.806	0.75	0.748	-2.859	0.745	-3.584	0	0	0	0	0	3.062	0.278	40.189	3.654	3.259	0.296	40.233	3.658	3.26	0.296	40.238	3.658	3.26	0.296	40.239	3.658	3.209	0.292	42.336	3.849	3.26	0.296	40.241	3.658	3.202	0.291	42.6	3.873	14	17	18	19	15	8	1	0	0	49.5	76.875	124.875	131.625	103.781	7.594	0	0	114	548.75	4.814	4.902	21.417	11.45	0	0	0	34.381	0	0	0	0	0	0	0	0	0	0	0	0	0	0	14	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	01101    0    0    0
3-hydroxy-benzyl_alcohol	0	-1.043	69.487	23.835	1.402	40	122	43	104	5	5.663	1.742	1.876	0.059	20	2	9	26.614	19.556	0.319	373	764	311	1162	8.834	8	88	2.444	19.15	13.142	67.667	0	1.487	88	7.4	164	500	5.807	21.505	247	64.667	64.677	83.916	64.691	87.779	2.232	3.074	3.074	2.518	3.073	2.432	6.69	4.326	3.546	2.622	1.931	1.331	0.743	0.481	0.322	0.219	0.149	0.102	4.911	2.715	1.828	1.093	0.655	0.355	0.546	0.302	0.166	0.091	0.05	0.027	6.69	4.326	3.546	2.622	1.931	1.331	27.239	2.046	39.948	24.081	6.266	2.62	1.522	1.824	0.905	0.548	0.307	0.152	0.074	0.667	71	37	4.111	0.593	2.84	15	41	12	6	1.187	1.53	2.15	5.005	2.948	3.146	77.395	440.417	1.837	3.503	2.225	1.35	14.183	0.558	0.781	1.735	1.402	23.835	0.343	2.685	0.324	2.469	41.977	0.604	1.618	0.571	3.382	57.487	0.827	0.706	0.782	3.97	67.487	0.971	0.118	0.919	3.97	67.487	0.971	0.118	0.919	3.97	67.487	0.971	0.118	0.919	2.2	1.792	15.005	15.007	19.875	15.011	20.873	0.5	0.499	-1.906	0.497	-2.389	0	0	0	0	0	2.85	0.317	28.08	3.12	2.962	0.329	29.15	3.239	2.951	0.328	29.545	3.283	2.951	0.328	29.545	3.283	2.915	0.324	30.671	3.408	2.951	0.328	29.546	3.283	2.91	0.323	30.829	3.425	11	12	13	13	7	3	0	0	0	32.25	50.625	74.813	45.563	20.25	0	0	0	77	265	3.442	2.12	17.549	9.534	0	0	0	26.324	0	0	0	0	0	0	0	0	0	0	0	0	0	0	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	01101    0    0    0
3-hydroxyacetophenone	0	-0.381	69.487	23.835	1.402	40	130	43	116	5	5.663	1.742	1.876	0.059	20	2	9	26.614	19.556	0.319	373	744	311	1058	8.834	8	88	2.444	19.15	13.142	67.667	0	1.487	88	7.4	164	500	5.807	21.505	247	61.167	61.185	97.26	61.212	104.502	2.232	3.233	3.233	2.191	3.231	2.06	6.69	4.326	3.546	2.622	1.931	1.331	0.743	0.481	0.322	0.219	0.149	0.102	5.165	2.657	1.701	1.053	0.61	0.349	0.574	0.295	0.155	0.088	0.047	0.027	6.69	4.326	3.546	2.622	1.931	1.331	27.647	2.046	39.948	24.081	6.266	2.62	1.522	1.824	0.886	0.548	0.307	0.152	0.074	0.667	71	37	4.111	0.593	2.84	15	41	12	6	1.187	1.53	2.15	5.005	2.948	3.146	77.395	440.417	1.837	3.503	2.225	1.35	14.183	0.558	0.781	1.735	1.402	23.835	0.343	2.685	0.324	2.343	39.835	0.573	1.744	0.542	3.22	54.732	0.788	0.868	0.745	3.69	62.732	0.903	0.397	0.854	3.808	64.732	0.932	0.28	0.881	3.808	64.732	0.932	0.28	0.881	2.2	1.792	14.131	14.136	23.282	14.142	25.15	0.5	0.499	-1.906	0.497	-2.389	0	0	0	0	0	2.85	0.317	28.08	3.12	2.962	0.329	29.15	3.239	2.955	0.328	29.397	3.266	2.955	0.328	29.398	3.266	2.907	0.323	30.895	3.433	2.955	0.328	29.4	3.267	2.901	0.322	31.069	3.452	11	12	13	13	7	3	0	0	0	32.25	50.625	74.813	45.563	20.25	0	0	0	77	265	3.442	2.12	17.549	9.534	0	0	0	26.324	0	0	0	0	0	0	0	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	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
3-hydroxybenzaldehyde	0	0.085	69.487	21.487	1.264	40	114	43	100	5	5.663	1.742	1.876	0.059	19	2	9	26.614	19.556	0.319	373	707	311	969	8.834	8	88	2.444	19.15	13.142	67.667	0	1.487	88	7.4	164	500	5.807	21.505	247	59	59.002	63.812	59.006	64.778	2.232	3.332	3.332	3.141	3.332	3.106	6.69	4.326	3.546	2.622	1.931	1.331	0.743	0.481	0.322	0.219	0.149	0.102	5.295	2.846	2.032	1.178	0.743	0.395	0.588	0.316	0.185	0.098	0.057	0.03	6.69	4.326	3.546	2.622	1.931	1.331	26.661	2.046	39.948	23.022	6.023	2.448	1.392	1.638	0.949	0.548	0.307	0.152	0.074	0.667	71	37	4.111	0.593	2.84	15	41	12	6	1.187	1.53	2.15	5.005	2.948	3.146	77.395	440.417	1.753	3.754	2.225	1.35	14.183	0.558	0.781	1.735	1.264	21.487	0.309	2.824	0.286	2.087	35.487	0.511	2	0.472	3.337	56.732	0.816	0.75	0.754	3.808	64.732	0.932	0.28	0.86	3.808	64.732	0.932	0.28	0.86	3.808	64.732	0.932	0.28	0.86	2.2	1.792	13.559	13.56	14.626	13.561	14.845	0.25	0.249	-0.953	0.248	-1.195	0	0	0	0	0	2.85	0.317	28.08	3.12	2.962	0.329	29.15	3.239	2.959	0.329	29.244	3.249	2.959	0.329	29.245	3.249	2.952	0.328	29.501	3.278	2.959	0.329	29.245	3.249	2.951	0.328	29.542	3.282	11	12	13	13	7	3	0	0	0	40.5	64.125	97.875	75.938	60.75	0	0	0	77	385.688	5.009	3.481	17.549	9.534	0	0	0	26.324	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	0	0	0	01101    0    0    0
3-hydroxybenzioc_acid	0	-0.814	64	24.084	1.505	46	170	50	146	6	6.068	1.667	1.835	0.048	23	3	11	31.367	23.4	0.303	486	1134	408	1958	9.861	15.133	117	2.6	22.717	15.07	92.833	0	1.686	122.5	8.567	207	648	7.743	28.41	314	76.875	76.889	103.945	76.909	109.377	2.32	3.521	3.521	2.787	3.52	2.678	7.56	4.698	4.276	2.92	2.087	1.572	0.756	0.47	0.329	0.209	0.139	0.098	5.112	2.723	1.855	1.093	0.639	0.362	0.511	0.272	0.143	0.078	0.043	0.023	7.56	4.698	4.276	2.92	2.087	1.572	29.922	2.108	47.811	30.306	6.932	2.602	1.646	1.804	0.817	0.574	0.307	0.143	0.078	0.667	80	42	4.2	0.64	3.68	17	64	12	11	1.185	1.522	2.225	5.326	2.371	3.299	100.103	623.09	1.846	3.8	2.262	1.393	16.543	0.544	0.767	1.708	1.505	24.084	0.376	2.495	0.345	2.75	44	0.688	1.25	0.631	3.375	54	0.844	0.625	0.775	4	64	1	0	0.918	4	64	1	0	0.918	4	64	1	0	0.918	2.243	1.792	15.924	15.927	21.913	15.931	23.141	0.75	0.748	-2.859	0.745	-3.584	0	0	0	0	0	2.988	0.299	32.054	3.205	3.123	0.312	34.415	3.442	3.12	0.312	34.472	3.447	3.12	0.312	34.473	3.447	3.079	0.308	36.088	3.609	3.12	0.312	34.475	3.447	3.073	0.307	36.314	3.631	13	14	15	16	9	6	0	0	0	45	70.875	111.375	91.125	91.125	0	0	0	93	461.5	4.962	4.155	19.386	10.495	0	0	0	30.514	0	0	0	0	0	0	0	0	0	0	0	0	0	0	10	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	01101    0    0    0
3-isopopylphenol	0	0.612	98.107	26.559	1.207	46	104	50	104	6	6.068	1.667	1.835	0.048	21	3	11	31.367	23.4	0.303	486	786	408	947	9.861	15.133	117	2.6	22.717	15.07	92.833	0	1.686	122.5	8.567	207	648	7.743	28.41	314	91.75	91.756	102.578	91.764	104.751	2.32	3.012	3.012	2.764	3.012	2.72	7.56	4.698	4.276	2.92	2.087	1.572	0.756	0.47	0.329	0.209	0.139	0.098	6.334	3.488	2.75	1.537	0.884	0.547	0.633	0.349	0.212	0.11	0.059	0.034	7.56	4.698	4.276	2.92	2.087	1.572	28.768	2.108	47.811	24.131	7.291	2.844	1.835	2.073	1.047	0.574	0.307	0.143	0.078	0.667	80	42	4.2	0.64	3.68	17	64	12	11	1.185	1.522	2.225	5.326	2.371	3.299	100.103	623.09	1.485	3.63	2.262	1.393	16.543	0.544	0.767	1.708	1.207	26.559	0.271	3.252	0.26	2.275	50.054	0.51	2.184	0.49	3.3	72.598	0.74	1.16	0.711	3.664	80.598	0.822	0.796	0.789	3.664	80.598	0.822	0.796	0.789	3.664	80.598	0.822	0.796	0.789	2.243	1.792	19.121	19.122	21.575	19.124	22.098	0.25	0.249	-0.953	0.248	-1.195	0	0	0	0	0	2.988	0.299	32.054	3.205	3.123	0.312	34.415	3.442	3.109	0.311	34.982	3.498	3.109	0.311	34.982	3.498	3.091	0.309	35.643	3.564	3.109	0.311	34.983	3.498	3.087	0.309	35.753	3.575	13	14	15	16	9	6	0	0	0	35.25	55.125	83.813	55.688	40.5	0	0	0	93	315.875	3.397	2.513	19.386	10.495	0	0	0	30.514	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	0	0	0	01101    0    0    0
3-methoxy-4-hydroxybenzaldehyde	0	-0.03	80.711	27.956	1.471	50	182	56	153	6	6.762	1.692	1.849	0.034	25	3	14	36.43	28	0.297	625	1367	529	2263	10.937	17.059	154	2.8	26.25	16.874	122.667	0	1.568	172	9.664	266	864	8.944	34.955	411	102.917	102.944	154.65	102.981	165.031	2.374	3.545	3.544	2.532	3.543	2.398	8.268	5.274	4.233	3.573	2.452	1.809	0.752	0.479	0.302	0.21	0.136	0.09	6.073	3.098	2.049	1.34	0.768	0.462	0.552	0.282	0.146	0.079	0.043	0.023	8.268	5.274	4.233	3.573	2.452	1.809	34.046	2.214	55.457	32.832	7.92	3.28	1.638	2.362	0.845	0.555	0.344	0.166	0.086	1	101	53	4.818	0.777	4.909	21	77	18	14	1.273	1.868	2.385	5.607	3.459	3.429	131.176	863.449	1.936	3.999	2.393	1.43	19.082	0.525	0.749	1.628	1.471	27.956	0.346	2.777	0.323	2.753	52.304	0.648	1.495	0.604	3.747	71.201	0.882	0.501	0.823	3.998	75.956	0.941	0.25	0.878	3.998	75.956	0.941	0.25	0.878	3.998	75.956	0.941	0.25	0.878	2.283	1.792	19.475	19.48	30.261	19.488	32.477	0.75	0.748	-2.859	0.745	-3.584	0	0	0	0	0	3.062	0.278	40.057	3.642	3.262	0.297	40.225	3.657	3.263	0.297	40.232	3.657	3.263	0.297	40.233	3.658	3.211	0.292	42.33	3.848	3.263	0.297	40.236	3.658	3.204	0.291	42.595	3.872	14	17	18	20	14	7	2	0	0	49.5	76.875	128.25	128.25	91.125	22.781	0	0	114	551.281	4.836	4.931	21.417	11.456	0	0	0	34.381	0	0	0	0	0	0	0	0	0	0	0	0	0	0	14	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	01101    0    0    0
3-methoxybenzonitrile	0	0.048	69.487	25.835	1.52	44	146	48	132	5	6.356	1.765	1.888	0.042	21.5	2	11	31.671	24.2	0.316	500	1010	424	1525	9.99	9.644	121	2.689	22.383	14.847	96.167	0	1.695	131.5	8.424	213	681	7.437	28.16	326	84.655	84.671	116.478	84.7	122.996	2.246	3.21	3.209	2.463	3.208	2.355	7.397	4.864	3.715	3.046	2.144	1.593	0.74	0.486	0.31	0.218	0.143	0.1	5.665	2.907	1.844	1.199	0.693	0.41	0.566	0.291	0.154	0.086	0.046	0.026	7.397	4.864	3.715	3.046	2.144	1.593	30.651	2.167	46.767	29.315	6.791	3.001	1.574	2.038	0.872	0.537	0.323	0.16	0.083	1	90	47	4.7	0.76	3.84	19	52	14	9	1.261	1.846	2.338	5.313	1.971	3.293	105.189	642.93	1.685	3.994	2.382	1.391	16.573	0.521	0.744	1.587	1.52	25.835	0.372	2.568	0.341	2.249	38.226	0.55	1.839	0.504	3.337	56.732	0.816	0.75	0.748	3.808	64.732	0.932	0.28	0.854	3.808	64.732	0.932	0.28	0.854	3.808	64.732	0.932	0.28	0.854	2.222	1.792	17.571	17.574	25.106	17.581	26.698	0.393	0.392	-1.392	0.389	-1.795	0	0	0	0	0	2.956	0.296	34.468	3.447	3.114	0.311	34.452	3.445	3.115	0.312	34.419	3.442	3.115	0.312	34.42	3.442	3.07	0.307	35.726	3.573	3.115	0.312	34.421	3.442	3.063	0.306	35.903	3.59	12	14	15	16	10	6	1	0	0	41.25	64.125	101.813	82.688	81	15.188	0	0	94	434.563	4.623	3.84	19.569	10.477	0	0	0	30.514	0	0	0	0	0	0	0	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	01101    0    0    0
3-methoxyphenol	0	-0.326	69.487	23.835	1.402	40	130	43	116	5	5.663	1.742	1.876	0.059	20	2	9	26.614	19.556	0.319	373	744	311	1058	8.834	8	88	2.444	19.15	13.142	67.667	0	1.487	88	7.4	164	500	5.807	21.505	247	61.167	61.185	97.26	61.212	104.502	2.232	3.233	3.233	2.191	3.231	2.06	6.69	4.326	3.546	2.622	1.931	1.331	0.743	0.481	0.322	0.219	0.149	0.102	5.165	2.657	1.701	1.053	0.61	0.349	0.574	0.295	0.155	0.088	0.047	0.027	6.69	4.326	3.546	2.622	1.931	1.331	27.647	2.046	39.948	24.081	6.266	2.62	1.522	1.824	0.886	0.548	0.307	0.152	0.074	0.667	71	37	4.111	0.593	2.84	15	41	12	6	1.187	1.53	2.15	5.005	2.948	3.146	77.395	440.417	1.837	3.503	2.225	1.35	14.183	0.558	0.781	1.735	1.402	23.835	0.343	2.685	0.324	2.343	39.835	0.573	1.744	0.542	3.22	54.732	0.788	0.868	0.745	3.69	62.732	0.903	0.397	0.854	3.808	64.732	0.932	0.28	0.881	3.808	64.732	0.932	0.28	0.881	2.2	1.792	14.131	14.136	23.282	14.142	25.15	0.5	0.499	-1.906	0.497	-2.389	0	0	0	0	0	2.85	0.317	28.08	3.12	2.962	0.329	29.15	3.239	2.955	0.328	29.397	3.266	2.955	0.328	29.398	3.266	2.907	0.323	30.895	3.433	2.955	0.328	29.4	3.267	2.901	0.322	31.069	3.452	11	12	13	13	7	3	0	0	0	32.25	50.625	74.813	45.563	20.25	0	0	0	77	265	3.442	2.12	17.549	9.534	0	0	0	26.324	0	0	0	0	0	0	0	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	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
3-methoxysalicylaldehyde	0	0.377	80.711	27.956	1.471	50	182	56	153	6	6.762	1.692	1.849	0.034	25	3	14	36.43	28	0.297	625	1363	529	2239	10.937	17.059	154	2.8	26.25	16.874	122.667	0	1.568	172	9.664	266	864	8.944	34.955	411	102.917	102.944	154.65	102.981	165.031	2.374	3.548	3.547	2.541	3.546	2.406	8.268	5.274	4.233	3.573	2.452	1.809	0.752	0.479	0.302	0.21	0.136	0.09	6.073	3.098	2.043	1.362	0.754	0.449	0.552	0.282	0.146	0.08	0.042	0.022	8.268	5.274	4.233	3.573	2.452	1.809	34.046	2.214	55.457	32.832	7.92	3.28	1.638	2.362	0.845	0.555	0.344	0.166	0.086	1	101	53	4.818	0.777	4.909	21	77	18	14	1.273	1.868	2.385	5.607	3.459	3.429	131.176	863.449	1.936	3.999	2.393	1.43	19.082	0.525	0.749	1.628	1.471	27.956	0.346	2.777	0.323	2.753	52.304	0.648	1.495	0.604	3.642	69.201	0.857	0.606	0.8	3.892	73.956	0.916	0.356	0.855	3.998	75.956	0.941	0.25	0.878	3.998	75.956	0.941	0.25	0.878	2.283	1.792	19.516	19.522	30.425	19.529	32.657	0.75	0.748	-2.859	0.745	-3.584	0	0	0	0	0	3.062	0.278	40.057	3.642	3.262	0.297	40.225	3.657	3.261	0.296	40.257	3.66	3.261	0.296	40.258	3.66	3.205	0.291	42.411	3.856	3.261	0.296	40.261	3.66	3.197	0.291	42.679	3.88	14	17	18	20	14	7	2	0	0	50.25	79.875	124.875	114.75	94.922	37.969	0	0	114	557.141	4.887	4.997	21.417	11.456	0	0	0	34.381	0	0	0	0	0	0	0	0	0	0	0	0	0	0	14	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	01101    0    0    0
3-methyl-4-bromonitrobenzene	0	1.16	69.487	32.326	1.902	52	173.067	58	158.037	7	6.474	1.61	1.801	0.039	24.25	4	14	36.316	27.636	0.294	619	1257.141	521	1785.407	10.871	26.665	152	2.764	26.5	17.061	120	0	1.696	168.5	9.781	258	816	9.269	35.705	399	99.524	99.323	147.911	106.446	159.653	2.396	3.61	3.615	2.603	3.426	2.444	8.431	5.109	4.772	3.582	2.195	1.744	0.766	0.464	0.318	0.211	0.129	0.087	7.46	3.809	3.045	2.242	0.989	0.694	0.678	0.346	0.203	0.132	0.058	0.035	9.431	5.686	5.513	4.439	2.497	2.133	40.925	2.168	56.294	33.632	8.37	3.115	1.852	2.37	1.039	0.591	0.332	0.135	0.078	1	99	52	4.727	0.843	4.81	21	73	14	18	1.16	1.868	2.371	5.606	2.845	3.434	130.405	852.049	1.936	3.999	2.366	1.428	19.126	0.531	0.757	1.648	1.902	32.326	0.465	2.186	0.433	2.778	47.222	0.68	1.31	0.632	3.41	57.977	0.834	0.677	0.776	3.69	62.732	0.903	0.397	0.84	3.69	62.732	0.903	0.397	0.84	3.69	62.732	0.903	0.397	0.84	2.292	1.792	18.765	18.729	28.54	20.113	31.163	1.471	1.491	-2.068	0.784	-2.566	0	0	0	0	0	3.104	0.282	37.111	3.374	3.269	0.297	40.066	3.642	3.274	0.298	39.666	3.606	3.274	0.298	39.65	3.605	3.232	0.294	41.622	3.784	3.265	0.297	40.215	3.656	3.221	0.293	41.921	3.811	15	17	17	20	15	7	0	0	0	44.25	66.375	109.688	101.25	68.344	0	0	0	113	443.656	3.926	3.728	21.235	11.461	0	0	0	34.381	0	0	0	0	0	0	0	0	0	0	0	0	5	0	0	0	0	0	0	12	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
3-methyl-4-nitrophenol	0	1.729	75.059	31.001	1.722	52	198	58	177	7	6.474	1.61	1.801	0.039	25.5	4	14	36.164	27.273	0.289	611	1432	513	2482	10.833	26.944	150	2.727	26.6	17.106	119	0	1.602	163.5	9.814	260	832	9.253	35.276	399	103.976	103.993	158.88	104.097	174.495	2.437	3.509	3.509	2.463	3.505	2.276	8.431	5.109	4.803	3.354	2.679	1.463	0.766	0.464	0.32	0.197	0.141	0.081	5.943	3.05	2.228	1.377	0.844	0.399	0.54	0.277	0.149	0.081	0.044	0.022	8.431	5.109	4.803	3.354	2.679	1.463	33.13	2.16	56.553	32.638	7.856	2.782	1.609	1.987	0.832	0.587	0.326	0.159	0.067	1	95	50	4.545	0.959	4.529	20	80	16	18	1.16	1.936	2.328	5.613	3.278	3.433	128.041	841.906	1.936	3.999	2.284	1.43	19.07	0.544	0.768	1.727	1.722	31.001	0.413	2.448	0.386	2.933	52.794	0.703	1.237	0.658	3.53	63.549	0.847	0.639	0.792	3.795	68.304	0.91	0.375	0.851	3.795	68.304	0.91	0.375	0.851	3.795	68.304	0.91	0.375	0.851	2.303	1.792	19.632	19.635	30.704	19.655	34.006	0.893	0.891	-3.298	0.886	-4.184	0	0	0	0	0	3.091	0.281	37.213	3.383	3.268	0.297	40.222	3.657	3.267	0.297	40.264	3.66	3.267	0.297	40.265	3.66	3.222	0.293	42.282	3.844	3.267	0.297	40.268	3.661	3.212	0.292	42.664	3.879	15	17	19	18	15	5	2	0	0	44.25	70.875	102.938	101.25	53.156	22.781	0	0	113	449	3.973	3.789	21.234	11.47	0	0	0	34.381	0	0	0	0	0	0	0	5	0	0	0	0	0	0	12	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	01101    0    0    0
3-nitrobenzonitrile	0	0.45	58.603	26.952	1.797	50	206	55	182	6	6.762	1.692	1.849	0.034	25	3	13	36.591	28.364	0.302	635	1556	541	2870	10.985	18.682	156	2.836	26.117	16.802	126.667	0	1.86	176.5	9.614	264	865	9.401	35.814	407	106	106.011	150.813	106.114	164.55	2.33	3.386	3.385	2.527	3.382	2.351	8.268	5.236	4.445	3.344	2.309	1.782	0.752	0.476	0.317	0.209	0.136	0.094	5.52	2.884	1.919	1.186	0.689	0.404	0.502	0.262	0.137	0.074	0.041	0.021	8.268	5.236	4.445	3.344	2.309	1.782	33.671	2.226	54.998	35.642	7.393	2.914	1.604	1.959	0.786	0.561	0.322	0.151	0.082	1	101	53	4.818	0.777	4.645	21	81	18	14	1.273	1.868	2.409	5.603	3.096	3.432	132.473	874.032	1.495	4.378	2.412	1.428	19.111	0.512	0.736	1.568	1.797	26.952	0.46	2.11	0.409	2.466	36.994	0.631	1.441	0.561	3.24	48.603	0.829	0.667	0.738	3.774	56.603	0.966	0.133	0.859	3.774	56.603	0.966	0.133	0.859	3.774	56.603	0.966	0.133	0.859	2.259	1.792	19.886	19.888	28.911	19.907	31.868	0.786	0.784	-2.784	0.778	-3.589	0	0	0	0	0	3.087	0.281	39.041	3.549	3.268	0.297	39.956	3.632	3.277	0.298	39.455	3.587	3.277	0.298	39.455	3.587	3.237	0.294	41.176	3.743	3.277	0.298	39.459	3.587	3.226	0.293	41.581	3.78	14	16	17	19	13	9	2	0	0	47.25	73.125	119.813	116.438	121.5	45.563	0	0	112	579.438	5.174	5.271	21.406	11.447	0	0	0	34.705	0	0	0	0	0	0	5	12	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	01101    0    0    0
3-phenyl-nitrobenzene	0	1.569	110.039	36.49	1.52	74	226	84	222	10	10.633	1.915	2.032	0.005	32.5	4	20	58.214	49.333	0.275	1592	3038	1548	5224	15.079	18.52	370	3.524	42.74	25.464	282	15.808	2.501	509.5	14.806	694	3107	10.339	60.244	1664	246.857	246.872	308.276	247.011	327.143	1.854	2.765	2.765	2.326	2.763	2.223	10.673	7.271	6.329	5.015	3.906	3.186	0.712	0.454	0.301	0.193	0.126	0.084	7.96	4.571	3.173	2.164	1.43	0.953	0.531	0.286	0.151	0.083	0.046	0.025	10.673	7.271	6.329	5.015	3.906	3.186	45.524	2.749	94.253	47.194	9.564	4.031	2.089	2.57	0.857	0.568	0.324	0.167	0.094	1	196	95	6.333	1.022	7.689	35	215	30	6	0.909	2.206	2.803	6.508	3.057	3.882	294.287	2407.972	1.338	4.881	2.758	1.532	23.531	0.342	0.511	1.008	1.52	36.49	0.332	3.065	0.303	2.041	48.98	0.445	2.544	0.406	2.698	64.755	0.588	1.887	0.537	3.689	88.529	0.805	0.896	0.734	4.054	97.284	0.884	0.531	0.807	4.168	100.039	0.909	0.417	0.83	2.332	3.584	33.912	33.914	43.703	33.934	46.964	0.643	0.642	-2.345	0.637	-2.989	0	0	0	0	0	3.591	0.239	70.03	4.669	3.821	0.255	66.583	4.439	3.825	0.255	66.27	4.418	3.825	0.255	66.271	4.418	3.775	0.252	69.056	4.604	3.824	0.255	66.276	4.418	3.758	0.251	69.794	4.653	21	26	31	38	33	34	28	24	18	81	145.125	263.25	326.531	501.188	615.094	768.867	845.754	298	4667.529	15.663	49.269	30.313	15.359	0	0	0	91.113	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	0	0	0	01101    0    0    0
4-6-trichloro-1-2-dinitrobenzene	0	2.42	64	34.49	2.156	68	277.21	78	246.222	9	7.978	1.556	1.768	0.019	33.667	6	21	51.28	39.714	0.248	1092	2582.321	928	4601.865	13.594	124.868	278	3.055	39.183	23.221	232	0	1.48	323.5	13.614	472	1658	14.522	59.365	730	177.367	177.027	306.884	189.02	337.647	2.752	4.213	4.219	2.65	4.006	2.442	10.878	6.43	6.283	4.226	3.8	2.637	0.777	0.459	0.314	0.176	0.123	0.082	7.95	3.966	3.113	1.894	1.424	0.695	0.568	0.283	0.156	0.079	0.046	0.022	11.878	7.008	7.062	4.772	4.698	3.129	48.731	2.355	84.334	50.75	11.012	3.98	2.258	3.131	0.85	0.595	0.339	0.192	0.1	1	126	67	4.786	0.704	6.816	28	164	22	41	1.197	1.788	2.394	6.357	2.807	3.781	217.885	1767.268	1.842	4.528	2.335	1.521	27.461	0.548	0.771	1.796	2.156	34.49	0.539	1.844	0.491	2.75	44	0.688	1.25	0.626	3.125	50	0.781	0.875	0.711	3.5	56	0.875	0.5	0.797	3.75	60	0.938	0.25	0.854	3.75	60	0.938	0.25	0.854	2.397	1.792	26.185	26.136	46.51	27.958	51.777	2.58	2.605	-4.624	1.694	-5.593	0	0	0	0	0	3.379	0.241	55.501	3.964	3.685	0.263	58.721	4.194	3.697	0.264	57.502	4.107	3.698	0.264	57.48	4.106	3.638	0.26	61.588	4.399	3.689	0.264	58.24	4.16	3.623	0.259	62.181	4.442	20	24	31	32	23	14	6	4	0	59.25	104.625	160.313	156.938	136.688	68.344	68.344	0	182	823.5	4.525	7.233	26.934	14.411	0	0	0	46.629	0	0	0	0	0	0	3	16	0	0	0	16	0	0	20	0	0	0	40	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4	0	0	0	0	0	01101    0    0    0
4-amino-2-cresol	0	1.307	75.059	26.878	1.493	42	110	46	109	6	5.375	1.636	1.817	0.068	19.5	3	10	26.215	18.667	0.302	357	664	291	902	8.654	11.269	84	2.333	19.533	13.401	62.667	0	1.06	80	7.567	162	481	5.636	20.895	243	60.857	60.863	75.138	60.89	78.356	2.346	3.299	3.298	2.8	3.297	2.71	6.853	4.198	3.873	2.86	1.817	1.332	0.761	0.466	0.323	0.22	0.14	0.095	5.257	2.75	2.046	1.221	0.679	0.363	0.584	0.306	0.17	0.094	0.052	0.026	6.853	4.198	3.873	2.86	1.817	1.332	26.056	1.975	41.235	23.265	6.266	2.171	1.281	1.511	0.917	0.585	0.322	0.135	0.071	0.667	67	35	3.889	0.593	2.889	15	33	9	10	0.881	1.53	2.037	5.021	2.725	3.149	73.349	421.796	1.585	3.434	2.138	1.354	14.143	0.597	0.819	1.921	1.493	26.878	0.358	2.677	0.34	2.933	52.794	0.703	1.237	0.668	3.53	63.549	0.847	0.639	0.804	3.795	68.304	0.91	0.375	0.864	3.795	68.304	0.91	0.375	0.864	3.795	68.304	0.91	0.375	0.864	2.246	1.792	14.097	14.099	17.638	14.105	18.458	0.393	0.392	-1.392	0.389	-1.795	0	0	0	0	0	2.863	0.318	26.535	2.948	2.964	0.329	29.318	3.258	2.949	0.328	29.955	3.328	2.949	0.328	29.955	3.328	2.923	0.325	30.849	3.428	2.949	0.328	29.958	3.329	2.918	0.324	30.996	3.444	12	13	13	14	7	1	0	0	0	35.25	52.875	82.688	50.625	7.594	0	0	0	78	272.531	3.494	2.193	17.382	9.566	0	0	0	26	0	0	0	0	0	0	0	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	01101    0    0    0
4-amino-2-nitrophenol	0	0.879	69.487	31.712	1.865	52	206	58	185	7	6.474	1.61	1.801	0.039	26	4	14	36.028	26.909	0.282	603	1468	505	2630	10.781	26.851	148	2.691	26.667	17.131	118.667	0	1.553	157.5	9.833	262	846	9.229	34.705	399	101.214	101.232	161.938	101.361	179.161	2.471	3.596	3.595	2.422	3.591	2.221	8.431	5.109	4.803	3.377	2.505	1.898	0.766	0.464	0.32	0.199	0.132	0.095	5.52	2.839	2.005	1.196	0.687	0.404	0.502	0.258	0.134	0.07	0.036	0.02	8.431	5.109	4.803	3.377	2.505	1.898	33.419	2.154	56.711	33.632	7.817	2.757	1.591	1.959	0.774	0.587	0.328	0.16	0.084	0.667	89	47	4.273	0.661	4.446	19	87	15	18	1.16	1.495	2.24	5.624	2.914	3.435	123.186	832.382	1.936	3.999	2.255	1.433	19.006	0.554	0.776	1.79	1.865	31.712	0.456	2.222	0.425	3.175	53.977	0.777	0.912	0.723	3.572	60.732	0.874	0.515	0.813	3.852	65.487	0.942	0.235	0.877	3.852	65.487	0.942	0.235	0.877	3.852	65.487	0.942	0.235	0.877	2.305	1.792	19.08	19.084	31.087	19.108	34.642	1.036	1.034	-3.738	1.026	-4.784	0	0	0	0	0	3.089	0.281	37.183	3.38	3.271	0.297	40.239	3.658	3.27	0.297	40.181	3.653	3.27	0.297	40.182	3.653	3.228	0.293	42.408	3.855	3.27	0.297	40.187	3.653	3.218	0.293	42.814	3.892	15	17	19	20	11	7	2	0	0	44.25	70.875	109.688	81	68.344	22.781	0	0	113	450.688	3.988	3.808	21.234	11.477	0	0	0	34.381	0	0	0	0	0	0	4	18	0	0	0	0	0	0	8	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	01101    0    0    0
4-biphenylcarbonitrile	0	1.24	104.042	27.407	1.192	68	170	77	178	9	10.227	2	2.076	0.006	28.5	3	18	53.183	45.571	0.299	1390	2386	1363	3823	14.307	8.246	319	3.505	38.117	23.318	231.333	13.863	2.434	450	13.459	583	2496	8.395	52.554	1417	215.714	215.715	218.236	215.726	218.933	1.759	2.602	2.602	2.581	2.602	2.575	9.803	6.898	5.587	4.785	3.673	2.892	0.7	0.46	0.294	0.199	0.131	0.085	7.643	4.456	3.055	2.121	1.368	0.908	0.546	0.297	0.161	0.088	0.049	0.027	9.803	6.898	5.587	4.785	3.673	2.892	41.743	2.718	83.853	41.095	8.53	3.763	1.833	2.293	0.891	0.553	0.326	0.169	0.091	0.8	201	96	6.857	1.163	7.878	33	176	34	3	0.816	2.306	2.863	6.277	3.236	3.777	260.496	2002.215	0.863	4.872	2.82	1.504	21.427	0.332	0.502	0.951	1.192	27.407	0.263	3.332	0.237	1.752	40.293	0.387	2.772	0.349	2.555	58.758	0.565	1.969	0.509	3.447	79.287	0.762	1.076	0.686	3.828	88.042	0.846	0.696	0.762	3.828	88.042	0.846	0.696	0.762	2.307	3.584	31.976	31.976	32.365	31.978	32.474	0.143	0.143	-0.439	0.14	-0.6	0	0	0	0	0	3.487	0.249	64.841	4.632	3.683	0.263	60.132	4.295	3.683	0.263	60.102	4.293	3.683	0.263	60.102	4.293	3.681	0.263	60.224	4.302	3.683	0.263	60.103	4.293	3.681	0.263	60.256	4.304	19	24	28	34	30	30	24	20	16	81	141.75	253.125	334.125	523.969	615.094	768.867	922.641	262	4527.381	17.28	48.094	28.475	14.364	0	0	0	85.423	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	0	0	0	01101    0    0    0
4-bromo-2-6-dichlorophenol	0	1.778	48.106	25.841	1.988	48	108.277	54	107.259	7	5.781	1.579	1.783	0.056	21.417	4	13	30.765	22	0.281	456	701.981	372	764.366	9.613	20.125	110	2.444	23.283	15.422	84	0	0.962	107.5	8.8	208	634	7.095	26.524	314	63.979	63.54	90.813	77.998	88.81	2.487	4.153	4.176	3.157	3.555	3.222	7.724	4.609	4.39	3.343	2.356	1.305	0.772	0.461	0.314	0.209	0.139	0.082	7.834	3.994	3.448	2.016	1.743	0.607	0.783	0.399	0.246	0.126	0.103	0.038	9.724	5.764	5.948	4.576	4.114	1.909	42.954	2.027	49.681	28.731	8.331	3.09	1.861	2.574	1.198	0.597	0.342	0.153	0.065	0.667	76	40	4	0.4	3.6	18	40	10	17	0.861	1.371	2.063	5.35	1.895	3.301	92.854	588.526	1.522	3.543	2.136	1.399	16.45	0.597	0.818	1.963	1.988	25.841	0.537	1.713	0.497	3.085	40.106	0.834	0.615	0.771	3.085	40.106	0.834	0.615	0.771	3.085	40.106	0.834	0.615	0.771	3.085	40.106	0.834	0.615	0.771	3.085	40.106	0.834	0.615	0.771	2.307	1.792	13.307	13.219	19.122	16.256	18.8	2.373	2.421	-0.609	0.815	-0.386	0	0	0	0	0	2.98	0.298	31.09	3.109	3.123	0.312	34.766	3.477	3.131	0.313	34.19	3.419	3.132	0.313	34.147	3.415	3.09	0.309	36.201	3.62	3.111	0.311	35.398	3.54	3.088	0.309	36.07	3.607	14	16	17	16	11	2	0	0	0	41.25	64.125	92.813	75.938	15.188	0	0	0	96	337.813	3.519	2.727	19.225	10.536	0	0	0	29.867	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6	5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4	8	0	0	0	0	01101    0    0    0
4-bromo-6-chloro-2-methylphenol	0	1.276	64	28.839	1.802	48	108.672	54	108.148	7	5.781	1.579	1.783	0.056	21.083	4	13	30.765	22	0.281	456	708.154	372	780.621	9.613	20.125	110	2.444	23.283	15.422	84	0	0.962	107.5	8.8	208	634	7.095	26.524	314	69.803	69.491	91.115	79.886	90.543	2.487	3.885	3.899	3.149	3.489	3.171	7.724	4.609	4.39	3.343	2.356	1.305	0.772	0.461	0.314	0.209	0.139	0.082	7.7	3.927	3.376	1.965	1.665	0.597	0.77	0.393	0.241	0.123	0.098	0.037	9.224	5.475	5.578	4.196	3.583	1.821	39.779	2.027	49.681	30.306	8.049	2.906	1.726	2.339	1.178	0.597	0.342	0.153	0.065	0.667	76	40	4	0.4	3.6	18	40	10	17	0.861	1.371	2.063	5.35	1.895	3.301	92.854	588.526	1.522	3.543	2.136	1.399	16.45	0.597	0.818	1.963	1.802	28.839	0.451	2.198	0.424	3.149	50.39	0.787	0.851	0.741	3.578	57.245	0.894	0.422	0.842	3.703	59.245	0.926	0.297	0.872	3.703	59.245	0.926	0.297	0.872	3.703	59.245	0.926	0.297	0.872	2.307	1.792	14.569	14.508	19.185	16.662	19.154	1.726	1.76	-0.642	0.605	-0.579	0	0	0	0	0	2.98	0.298	31.09	3.109	3.123	0.312	34.766	3.477	3.119	0.312	34.741	3.474	3.12	0.312	34.715	3.472	3.09	0.309	36.218	3.622	3.108	0.311	35.532	3.553	3.087	0.309	36.168	3.617	14	16	17	16	11	2	0	0	0	41.25	64.125	92.813	75.938	15.188	0	0	0	96	337.813	3.519	2.727	19.225	10.536	0	0	0	29.867	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3	5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4	0	0	0	0	01101    0    0    0
4-chloro-2-isopropyl-5-methylphenol	0	1.854	116.096	34.771	1.391	58	119.605	66	125.111	8	6.879	1.565	1.774	0.032	25.333	5	17	41.056	31.167	0.273	750	1099.383	630	1233.667	11.749	50.03	187	2.833	30.7	19.184	149.167	0	1.56	208.5	11.098	319	1035	10.803	42.667	494	142.132	141.984	162.115	146.959	163.02	2.551	3.416	3.419	3.07	3.322	3.059	9.301	5.52	5.311	3.946	2.817	1.974	0.775	0.46	0.312	0.197	0.128	0.082	8.313	4.389	3.722	2.337	1.316	0.883	0.693	0.366	0.219	0.117	0.06	0.037	9.801	5.808	5.682	4.348	3.021	2.334	36.871	2.211	65.776	31.676	9.555	3.46	2.003	2.755	1.097	0.599	0.346	0.16	0.082	1	108	57	4.75	0.792	5.528	23	98	16	27	1.124	1.855	2.37	5.881	2.689	3.559	156.407	1099.759	1.555	3.804	2.348	1.464	21.739	0.545	0.77	1.741	1.391	34.771	0.3	3.253	0.289	2.573	64.322	0.554	2.071	0.535	3.343	83.567	0.72	1.301	0.695	3.753	93.832	0.808	0.891	0.781	3.753	93.832	0.808	0.891	0.781	3.753	93.832	0.808	0.891	0.781	2.347	1.792	24.89	24.867	28.433	25.686	28.665	0.897	0.911	-0.92	0.458	-1.002	0	0	0	0	0	3.203	0.267	42.402	3.534	3.413	0.284	46.117	3.843	3.395	0.283	46.895	3.908	3.395	0.283	46.888	3.907	3.383	0.282	47.902	3.992	3.395	0.283	47.142	3.928	3.381	0.282	47.946	3.996	17	20	22	24	18	8	2	0	0	47.25	73.875	117.563	104.625	55.688	15.188	0	0	135	469.688	3.479	3.774	23.077	12.449	0	0	0	38.248	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
4-chloro-2-methylphenol	0	0.701	64	24.697	1.544	42	101.605	46	100.111	6	5.375	1.636	1.817	0.068	19.333	3	10	26.215	18.667	0.302	357	602.272	291	719.778	8.654	11.269	84	2.333	19.533	13.401	62.667	0	1.06	80	7.567	162	481	5.636	20.895	243	56.824	56.715	71.357	60.334	72.015	2.346	3.481	3.486	2.918	3.321	2.901	6.853	4.198	3.873	2.86	1.817	1.332	0.761	0.466	0.323	0.22	0.14	0.095	5.813	3.029	2.367	1.394	0.846	0.448	0.646	0.337	0.197	0.107	0.065	0.032	7.353	4.487	4.281	3.123	2.086	1.579	28.943	1.975	41.235	24.946	6.586	2.375	1.436	1.738	1.01	0.585	0.322	0.135	0.071	0.667	67	35	3.889	0.593	2.889	15	33	9	10	0.881	1.53	2.037	5.021	2.725	3.149	73.349	421.796	1.585	3.434	2.138	1.354	14.143	0.597	0.819	1.921	1.544	24.697	0.386	2.456	0.363	2.733	43.735	0.683	1.267	0.643	3.406	54.49	0.851	0.594	0.802	3.703	59.245	0.926	0.297	0.872	3.703	59.245	0.926	0.297	0.872	3.703	59.245	0.926	0.297	0.872	2.246	1.792	13.144	13.119	16.72	13.97	16.934	0.897	0.911	-0.92	0.458	-1.002	0	0	0	0	0	2.863	0.318	26.535	2.948	2.964	0.329	29.318	3.258	2.957	0.329	29.612	3.29	2.957	0.329	29.602	3.289	2.928	0.325	30.632	3.404	2.95	0.328	29.913	3.324	2.926	0.325	30.643	3.405	12	13	13	14	7	1	0	0	0	35.25	52.875	82.688	50.625	7.594	0	0	0	78	272.531	3.494	2.193	17.382	9.566	0	0	0	26	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
4-chlorobenzonitrile	0	0	48.106	20.454	1.573	40	109.605	43	105.111	5	5.663	1.742	1.876	0.059	18.833	2	9	26.799	20	0.331	381	703.827	319	947.778	8.909	8	90	2.5	19.067	13.108	68	0	1.544	93.5	7.374	162	487	5.838	22.124	247	59.109	58.996	65.569	62.614	64.725	2.18	3.271	3.276	3.025	3.131	3.055	6.69	4.326	3.534	2.713	1.737	1.374	0.743	0.481	0.321	0.226	0.145	0.098	5.391	2.862	2.055	1.225	0.65	0.456	0.599	0.318	0.187	0.102	0.054	0.033	7.19	4.614	3.942	3.001	1.904	1.609	29.483	2.056	39.746	24.996	6.125	2.52	1.446	1.715	0.954	0.552	0.308	0.136	0.078	1	77	40	4.444	0.938	3.333	16	36	12	6	1.187	1.975	2.25	4.986	2.725	3.143	81.005	448.744	1.352	3.832	2.296	1.346	14.268	0.54	0.768	1.63	1.573	20.454	0.425	2.127	0.377	2.192	28.496	0.592	1.508	0.526	2.777	36.106	0.751	0.923	0.666	3.085	40.106	0.834	0.615	0.74	3.085	40.106	0.834	0.615	0.74	3.085	40.106	0.834	0.615	0.74	2.194	1.792	13.584	13.558	15.095	14.434	14.862	0.79	0.804	-0.406	0.35	-0.407	0	0	0	0	0	2.856	0.317	28.05	3.117	2.956	0.328	29.138	3.238	2.965	0.329	28.805	3.201	2.966	0.33	28.793	3.199	2.951	0.328	29.314	3.257	2.956	0.328	29.148	3.239	2.955	0.328	29.212	3.246	11	12	12	14	8	2	0	0	0	38.25	57.375	92.813	81	45.563	0	0	0	77	360.5	4.682	3.197	17.55	9.52	0	0	0	26.324	0	0	0	0	0	0	0	0	0	0	0	6	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	01101    0    0    0
4-chloronitrobenzene	0	0.43	53.303	27.793	1.985	46	165.605	50	149.111	6	6.068	1.667	1.835	0.048	22.833	3	11	31.601	24	0.316	498	1080.494	420	1636.333	9.95	14.967	120	2.667	22.6	15.023	93.333	0	1.74	131	8.531	204	628	7.786	29.314	314	76.891	76.773	120.649	80.92	131.001	2.26	3.452	3.456	2.38	3.323	2.222	7.56	4.698	4.264	3.003	1.953	1.449	0.756	0.47	0.328	0.215	0.139	0.091	5.707	2.977	2.17	1.289	0.689	0.464	0.571	0.298	0.167	0.092	0.049	0.029	8.06	4.987	4.672	3.292	2.119	1.663	33.264	2.119	47.528	28.074	7.188	2.774	1.78	1.994	0.893	0.577	0.307	0.129	0.072	1	88	46	4.6	1	4	18	60	14	11	1.185	1.971	2.344	5.306	2.446	3.296	105.49	636.675	1.846	3.916	2.329	1.389	16.643	0.525	0.751	1.597	1.985	27.793	0.521	1.822	0.476	2.522	35.303	0.662	1.286	0.605	2.807	39.303	0.737	1	0.673	3.093	43.303	0.812	0.714	0.742	3.093	43.303	0.812	0.714	0.742	3.093	43.303	0.812	0.714	0.742	2.236	1.792	15.881	15.855	25.514	16.791	27.978	1.29	1.303	-2.312	0.847	-2.796	0	0	0	0	0	2.995	0.3	31.977	3.198	3.117	0.312	34.393	3.439	3.129	0.313	33.825	3.382	3.129	0.313	33.813	3.381	3.083	0.308	35.747	3.575	3.118	0.312	34.206	3.421	3.074	0.307	36.002	3.6	13	14	14	16	12	4	0	0	0	38.25	57.375	92.813	81	45.563	0	0	0	93	363.75	3.911	3.053	19.386	10.481	0	0	0	30.514	0	0	0	0	0	0	0	0	0	0	0	5	0	0	0	0	0	0	12	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
4-cresol	0	-0.184	64	20.349	1.272	36	94	38	90	5	4.97	1.714	1.861	0.083	17	2	7	21.826	15.5	0.327	272	494	222	625	7.663	6.481	62	2.214	16.033	11.443	44.667	0	1.14	57.5	6.383	122	349	4.224	15.933	182	44.25	44.254	52.672	44.261	54.362	2.192	3.124	3.123	2.739	3.123	2.674	5.983	3.788	3.365	2.305	1.427	1.305	0.748	0.473	0.337	0.23	0.143	0.109	4.757	2.545	1.836	1.034	0.545	0.38	0.595	0.318	0.184	0.103	0.054	0.032	5.983	3.788	3.365	2.305	1.427	1.305	23.304	1.924	33.373	18	5.321	1.969	1.332	1.31	0.954	0.567	0.288	0.122	0.08	0.667	58	30	3.75	0.75	2.25	14	12	6	5	0.875	1.5	1.991	4.649	0.811	2.981	55.735	288.266	1.5	3.311	2.117	1.3	12.023	0.597	0.823	1.848	1.272	20.349	0.318	2.728	0.299	2.272	36.349	0.568	1.728	0.535	2.953	47.245	0.738	1.047	0.695	3.203	51.245	0.801	0.797	0.754	3.203	51.245	0.801	0.797	0.754	3.203	51.245	0.801	0.797	0.754	2.17	1.792	11.523	11.524	13.894	11.526	14.386	0.25	0.249	-0.953	0.248	-1.195	0	0	0	0	0	2.742	0.343	22.228	2.778	2.797	0.35	24.112	3.014	2.782	0.348	24.583	3.073	2.782	0.348	24.583	3.073	2.761	0.345	25.165	3.146	2.782	0.348	24.584	3.073	2.758	0.345	25.246	3.156	10	10	10	12	4	0	0	0	0	29.25	43.875	72.563	30.375	0	0	0	0	62	214.563	3.461	1.72	15.533	8.599	0	0	0	22.133	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	0	0	0	01101    0    0    0
4-cyanoaniline	0	0.25	58.603	21.442	1.429	40	118	43	114	5	5.663	1.742	1.876	0.059	19	2	9	26.799	20	0.331	381	770	319	1170	8.909	8	90	2.5	19.067	13.108	68	0	1.544	93.5	7.374	162	487	5.838	22.124	247	63.143	63.144	69.351	63.171	71.067	2.18	3.111	3.111	2.9	3.11	2.848	6.69	4.326	3.534	2.713	1.737	1.374	0.743	0.481	0.321	0.226	0.145	0.098	4.834	2.584	1.734	1.04	0.558	0.356	0.537	0.287	0.158	0.087	0.046	0.025	6.69	4.326	3.534	2.713	1.737	1.374	26.596	2.056	39.746	23.456	5.806	2.297	1.28	1.482	0.861	0.552	0.308	0.136	0.078	1	77	40	4.444	0.938	3.333	16	36	12	6	1.187	1.975	2.25	4.986	2.725	3.143	81.005	448.744	1.352	3.832	2.296	1.346	14.268	0.54	0.768	1.63	1.429	21.442	0.366	2.477	0.331	2.466	36.994	0.631	1.441	0.571	2.974	44.603	0.761	0.933	0.688	3.24	48.603	0.829	0.667	0.75	3.24	48.603	0.829	0.667	0.75	3.24	48.603	0.829	0.667	0.75	2.194	1.792	14.567	14.567	16.069	14.574	16.492	0.286	0.286	-0.878	0.281	-1.2	0	0	0	0	0	2.856	0.317	28.05	3.117	2.956	0.328	29.138	3.238	2.955	0.328	29.197	3.244	2.955	0.328	29.197	3.244	2.941	0.327	29.611	3.29	2.955	0.328	29.199	3.244	2.938	0.326	29.71	3.301	11	12	12	14	8	2	0	0	0	38.25	57.375	92.813	81	45.563	0	0	0	77	360.5	4.682	3.197	17.55	9.52	0	0	0	26.324	0	0	0	0	0	0	6	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	01101    0    0    0
4-cyanobenzaldehyde	0	0.042	58.603	22.994	1.533	44	154	48	132	5	6.356	1.765	1.888	0.042	21.5	2	11	31.97	25	0.333	516	1148	440	1962	10.109	9.695	125	2.778	22.243	14.793	96.833	0	1.783	143.5	8.382	209	653	7.488	29.314	326	82.613	82.616	89.773	82.628	91.342	2.174	3.252	3.252	3.058	3.252	3.019	7.397	4.864	3.703	3.121	2.048	1.471	0.74	0.486	0.309	0.223	0.146	0.092	5.242	2.819	1.852	1.176	0.636	0.395	0.524	0.282	0.154	0.084	0.045	0.025	7.397	4.864	3.703	3.121	2.048	1.471	30.243	2.182	46.429	28.662	6.509	2.795	1.433	1.819	0.846	0.54	0.324	0.147	0.077	0.75	100	52	5.2	1.04	4.8	21	40	14	9	1.261	1.922	2.457	5.287	1.371	3.289	110.576	660.919	1.361	4.242	2.471	1.386	16.703	0.498	0.726	1.463	1.533	22.994	0.392	2.374	0.346	2.226	33.384	0.57	1.681	0.503	3.107	46.603	0.795	0.8	0.702	3.374	50.603	0.863	0.533	0.762	3.374	50.603	0.863	0.533	0.762	3.374	50.603	0.863	0.533	0.762	2.214	1.792	17.127	17.128	18.585	17.13	18.907	0.393	0.392	-1.392	0.389	-1.795	0	0	0	0	0	2.963	0.296	34.524	3.452	3.108	0.311	34.44	3.444	3.117	0.312	34.071	3.407	3.117	0.312	34.071	3.407	3.108	0.311	34.441	3.444	3.117	0.312	34.071	3.407	3.106	0.311	34.509	3.451	12	14	14	16	12	6	0	0	0	49.5	74.25	121.5	149.344	151.875	0	0	0	94	599.969	6.383	5.705	19.569	10.46	0	0	0	30.514	0	0	0	0	0	0	0	7	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	01101    0    0    0
4-cyclopentylphenol	0	1.292	122.211	30.855	1.187	60	118	68	122	9	8.841	2	2.089	0.012	25	3	13	41.815	33.167	0.298	896	1318	874	1747	12.132	6.856	199	3.015	30.686	19.751	144	10.011	2.113	243.5	11.281	383	1493	6.479	36.12	900	164.25	164.257	177.484	164.267	180.14	1.802	2.192	2.192	2.073	2.191	2.051	8.389	5.86	5.064	4.127	3.186	2.17	0.699	0.451	0.298	0.197	0.127	0.083	7.162	4.65	3.573	2.72	2.006	1.017	0.597	0.358	0.21	0.13	0.08	0.039	8.389	5.86	5.064	4.127	3.186	2.17	35.738	2.501	68.167	28.112	7.812	3.278	1.694	2.134	1.073	0.567	0.321	0.166	0.08	0.75	140	66	5.5	1	4.889	24	110	22	2	0.597	2	2.581	5.836	2.918	3.56	170.361	1161.265	1.784	3.948	2.56	1.453	17.187	0.373	0.549	1.11	1.187	30.855	0.252	3.514	0.242	2.235	58.106	0.475	2.466	0.455	3.162	82.211	0.673	1.538	0.644	3.624	94.211	0.771	1.077	0.738	3.624	94.211	0.771	1.077	0.738	3.624	94.211	0.771	1.077	0.738	2.31	3.401	28.321	28.322	31.008	28.324	31.578	0.25	0.249	-0.953	0.248	-1.195	0	0	0	0	0	3.298	0.275	48.064	4.005	3.419	0.285	47.881	3.99	3.415	0.285	48.044	4.004	3.415	0.285	48.045	4.004	3.393	0.283	48.985	4.082	3.415	0.285	48.045	4.004	3.388	0.282	49.155	4.096	17	21	25	26	24	20	16	12	4	42.25	65.875	103.063	92.625	86.625	77.625	64.125	30.375	190	617.063	3.248	4.815	24.337	12.435	0	0	29.637	34.653	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	0	0	0	01101    0    0    0
4-ethoxynitrobenzene	0	0.544	92.239	34.954	1.664	54	206	59	184	6	7.455	1.714	1.861	0.024	27.5	3	14	42.659	35.833	0.326	864	1850	754	3019	12.329	23.259	215	3.258	29.212	18.374	173	0	2.317	285.5	10.543	323	1081	11.237	46.933	519	150.821	150.863	254.877	151.01	280.84	2.201	3.145	3.144	1.972	3.141	1.807	8.975	5.736	4.813	3.531	2.552	1.779	0.748	0.478	0.321	0.208	0.142	0.089	6.688	3.61	2.184	1.359	0.831	0.485	0.557	0.301	0.146	0.08	0.046	0.024	8.975	5.736	4.813	3.531	2.552	1.779	37.225	2.383	61.325	32.977	8.846	3.951	2.394	2.912	0.903	0.553	0.307	0.147	0.076	1	140	73	6.083	1.264	7.111	29	82	24	15	1.528	2.292	2.735	5.817	1.959	3.549	180.52	1250.642	1.855	4.179	2.656	1.451	22.079	0.449	0.674	1.282	1.664	34.954	0.379	2.728	0.358	2.462	51.709	0.561	1.93	0.53	3.404	71.484	0.775	0.988	0.733	3.594	75.484	0.818	0.798	0.774	3.594	75.484	0.818	0.798	0.774	3.594	75.484	0.818	0.798	0.774	2.256	1.792	26.472	26.479	45.542	26.505	50.391	0.893	0.891	-3.298	0.886	-4.184	0	0	0	0	0	3.17	0.264	50.177	4.181	3.401	0.283	45.579	3.798	3.395	0.283	45.667	3.806	3.395	0.283	45.668	3.806	3.362	0.28	47.579	3.965	3.395	0.283	45.672	3.806	3.355	0.28	47.934	3.995	15	17	18	20	18	14	6	0	0	42.25	64.875	104.063	104.625	97.875	35.438	0	0	132	503.875	3.817	4.193	23.415	12.382	0	0	0	39.133	0	0	0	0	0	0	0	5	0	0	0	0	0	0	12	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	01101    0    0    0
4-ethyl-nitrobenzene	0	0.796	86.439	31.909	1.595	50	170	55	156	6	6.762	1.692	1.849	0.034	24.5	3	13	36.976	29.455	0.32	659	1352	565	2002	11.128	18.894	162	2.945	25.919	16.729	127.667	0	1.951	195	9.557	258	822	9.471	37.505	407	117.143	117.153	160.016	117.248	173.216	2.243	3.121	3.121	2.399	3.119	2.246	8.268	5.236	4.433	3.412	2.263	1.559	0.752	0.476	0.317	0.213	0.141	0.087	6.28	3.471	2.277	1.555	0.853	0.509	0.571	0.316	0.163	0.097	0.053	0.028	8.268	5.236	4.433	3.412	2.263	1.559	33.317	2.245	54.524	28.55	7.894	3.262	1.854	2.341	0.947	0.564	0.322	0.139	0.071	0.75	113	59	5.364	1.124	5.669	23	71	19	14	1.273	1.936	2.541	5.574	2.914	3.428	139.757	902.971	1.868	4.056	2.504	1.422	19.271	0.487	0.714	1.432	1.595	31.909	0.369	2.726	0.348	2.395	47.909	0.554	1.926	0.522	3.284	65.684	0.76	1.038	0.716	3.484	69.684	0.806	0.838	0.76	3.484	69.684	0.806	0.838	0.76	3.484	69.684	0.806	0.838	0.76	2.251	1.792	22.426	22.428	30.987	22.446	33.82	0.643	0.642	-2.345	0.637	-2.989	0	0	0	0	0	3.095	0.281	39.103	3.555	3.261	0.296	39.929	3.63	3.25	0.295	40.144	3.649	3.25	0.295	40.144	3.649	3.225	0.293	41.571	3.779	3.25	0.295	40.147	3.65	3.216	0.292	41.917	3.811	14	16	16	18	16	10	0	0	0	41.25	61.875	99.563	97.875	81	0	0	0	112	433.313	3.869	3.623	21.405	11.429	0	0	0	34.705	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	0	0	0	01101    0    0    0
4-ethylphenol	0	0.205	80.711	23.491	1.236	40	98	43	96	5	5.663	1.742	1.876	0.059	19	2	9	26.799	20	0.331	381	648	319	802	8.909	8	90	2.5	19.067	13.108	68	0	1.544	93.5	7.374	162	487	5.838	22.124	247	68	68.005	77.625	68.012	79.556	2.18	2.947	2.947	2.664	2.947	2.615	6.69	4.326	3.534	2.713	1.737	1.374	0.743	0.481	0.321	0.226	0.145	0.098	5.464	3.106	2.02	1.345	0.732	0.448	0.607	0.345	0.184	0.112	0.061	0.032	6.69	4.326	3.534	2.713	1.737	1.374	26.532	2.056	39.746	20.601	6.304	2.647	1.542	1.854	1.035	0.552	0.308	0.136	0.078	1	77	40	4.444	0.938	3.333	16	36	12	6	1.187	1.975	2.25	4.986	2.725	3.143	81.005	448.744	1.837	3.503	2.296	1.346	14.268	0.54	0.768	1.63	1.236	23.491	0.291	3.012	0.277	2.325	44.181	0.547	1.923	0.521	3.261	61.956	0.768	0.987	0.731	3.471	65.956	0.817	0.777	0.778	3.471	65.956	0.817	0.777	0.778	3.471	65.956	0.817	0.777	0.778	2.194	1.792	15.913	15.914	18.345	15.916	18.856	0.25	0.249	-0.953	0.248	-1.195	0	0	0	0	0	2.856	0.317	28.05	3.117	2.956	0.328	29.138	3.238	2.939	0.327	29.701	3.3	2.939	0.327	29.702	3.3	2.921	0.325	30.32	3.369	2.939	0.327	29.702	3.3	2.917	0.324	30.415	3.379	11	12	12	14	8	2	0	0	0	32.25	48.375	79.313	47.25	15.188	0	0	0	77	263.875	3.427	2.107	17.55	9.52	0	0	0	26.324	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	0	0	0	01101    0    0    0
4-fluorobenzonitrile	0	-0.26	48.106	20.454	1.573	40	158	43	130	5	5.663	1.742	1.876	0.059	20	2	9	26.799	20	0.331	381	914	319	1570	8.909	8	90	2.5	19.067	13.108	68	0	1.544	93.5	7.374	162	487	5.838	22.124	247	61.619	61.343	77.352	61.785	83.545	2.18	3.169	3.18	2.676	3.162	2.526	6.69	4.326	3.534	2.713	1.737	1.374	0.743	0.481	0.321	0.226	0.145	0.098	4.635	2.484	1.619	0.973	0.524	0.32	0.515	0.276	0.147	0.081	0.044	0.023	6.69	4.326	3.534	2.713	1.737	1.374	27.174	2.056	39.746	24.996	5.78	2.279	1.267	1.464	0.828	0.552	0.308	0.136	0.078	1	77	40	4.444	0.938	3.333	16	36	12	6	1.187	1.975	2.25	4.986	2.725	3.143	81.005	448.744	1.352	3.832	2.296	1.346	14.268	0.54	0.768	1.63	1.573	20.454	0.425	2.127	0.377	2.192	28.496	0.592	1.508	0.526	2.777	36.106	0.751	0.923	0.666	3.085	40.106	0.834	0.615	0.74	3.085	40.106	0.834	0.615	0.74	3.085	40.106	0.834	0.615	0.74	2.194	1.792	14.188	14.12	18.218	14.229	19.892	0.476	0.511	-1.878	0.454	-2.76	0	0	0	0	0	2.856	0.317	28.05	3.117	2.956	0.328	29.138	3.238	2.959	0.329	29.055	3.228	2.96	0.329	29.029	3.225	2.923	0.325	30.091	3.343	2.959	0.329	29.071	3.23	2.912	0.324	30.349	3.372	11	12	12	14	8	2	0	0	0	38.25	57.375	92.813	81	45.563	0	0	0	77	360.5	4.682	3.197	17.55	9.52	0	0	0	26.324	0	0	0	0	0	0	0	0	0	0	6	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	01101    0    0    0
4-heptyloxyphenol	0	2.033	160	39.922	1.248	60	150	63	140	5	9.129	1.826	1.919	0.01	30	2	14	55.782	55	0.369	1546	2384	1424	3051	15.011	16.852	385	4.231	34.785	21.077	339.667	0	4.243	658.5	12.102	517	2127	14.77	70.761	817	317.5	317.569	449.842	317.666	476.397	1.912	2.349	2.348	1.629	2.348	1.535	10.226	6.826	5.329	3.851	2.654	2.117	0.73	0.488	0.333	0.227	0.147	0.101	8.7	5.245	3.403	2.103	1.261	0.779	0.621	0.375	0.213	0.124	0.07	0.037	10.226	6.826	5.329	3.851	2.654	2.117	42.44	2.774	71.67	35.412	11.219	6.575	4.833	5.269	1.124	0.529	0.276	0.131	0.076	0.833	233	119	8.5	1.357	10	41	196	42	11	2.305	2.557	3.194	6.232	2.842	3.773	290.694	2399.352	1.842	4.158	3.111	1.495	28.372	0.343	0.553	0.883	1.248	39.922	0.25	3.752	0.243	2.266	72.513	0.453	2.734	0.442	3.476	111.245	0.695	1.524	0.678	4.039	129.245	0.808	0.961	0.787	4.289	137.245	0.858	0.711	0.836	4.289	137.245	0.858	0.711	0.836	2.208	1.792	47.684	47.693	66.425	47.707	70.216	0.5	0.499	-1.906	0.497	-2.389	0	0	0	0	0	3.135	0.224	151.523	10.823	3.68	0.263	56.17	4.012	3.67	0.262	56.57	4.041	3.67	0.262	56.569	4.041	3.687	0.263	55.854	3.99	3.67	0.262	56.568	4.041	3.689	0.264	55.767	3.983	16	17	18	21	16	13	12	10	8	37.25	55.375	89.813	63.5	47.313	46.313	43.313	38.813	167	525.438	3.146	4.042	27.566	14.28	0	0	0	49.961	0	0	0	0	0	0	0	0	0	0	0	0	0	0	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	01101    0    0    0
4-hexyloxyphenol	0	1.638	160	39.922	1.248	60	150	63	140	5	9.129	1.826	1.919	0.01	30	2	14	55.782	55	0.369	1546	2384	1424	3051	15.011	16.852	385	4.231	34.785	21.077	339.667	0	4.243	658.5	12.102	517	2127	14.77	70.761	817	317.5	317.569	449.842	317.666	476.397	1.912	2.349	2.348	1.629	2.348	1.535	10.226	6.826	5.329	3.851	2.654	2.117	0.73	0.488	0.333	0.227	0.147	0.101	8.7	5.245	3.403	2.103	1.261	0.779	0.621	0.375	0.213	0.124	0.07	0.037	10.226	6.826	5.329	3.851	2.654	2.117	42.44	2.774	71.67	35.412	11.219	6.575	4.833	5.269	1.124	0.529	0.276	0.131	0.076	0.833	233	119	8.5	1.357	10	41	196	42	11	2.305	2.557	3.194	6.232	2.842	3.773	290.694	2399.352	1.842	4.158	3.111	1.495	28.372	0.343	0.553	0.883	1.248	39.922	0.25	3.752	0.243	2.266	72.513	0.453	2.734	0.442	3.476	111.245	0.695	1.524	0.678	4.039	129.245	0.808	0.961	0.787	4.289	137.245	0.858	0.711	0.836	4.289	137.245	0.858	0.711	0.836	2.208	1.792	47.684	47.693	66.425	47.707	70.216	0.5	0.499	-1.906	0.497	-2.389	0	0	0	0	0	3.135	0.224	151.523	10.823	3.68	0.263	56.17	4.012	3.67	0.262	56.57	4.041	3.67	0.262	56.569	4.041	3.687	0.263	55.854	3.99	3.67	0.262	56.568	4.041	3.689	0.264	55.767	3.983	16	17	18	21	16	13	12	10	8	37.25	55.375	89.813	63.5	47.313	46.313	43.313	38.813	167	525.438	3.146	4.042	27.566	14.28	0	0	0	49.961	0	0	0	0	0	0	0	0	0	0	0	0	0	0	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	01101    0    0    0
4-hydroxybenzaldehyde	0	0.266	58.603	21.442	1.429	40	138	43	116	5	5.663	1.742	1.876	0.059	20	2	9	26.799	20	0.331	381	849	319	1393	8.909	8	90	2.5	19.067	13.108	68	0	1.544	93.5	7.374	162	487	5.838	22.124	247	58.333	58.341	72.771	58.351	75.667	2.18	3.339	3.339	2.831	3.339	2.749	6.69	4.326	3.534	2.713	1.737	1.374	0.743	0.481	0.321	0.226	0.145	0.098	4.742	2.569	1.709	1.029	0.553	0.348	0.527	0.285	0.155	0.086	0.046	0.025	6.69	4.326	3.534	2.713	1.737	1.374	27.239	2.056	39.746	23.456	5.984	2.421	1.372	1.61	0.856	0.552	0.308	0.136	0.078	1	77	40	4.444	0.938	3.333	16	36	12	6	1.187	1.975	2.25	4.986	2.725	3.143	81.005	448.744	1.753	3.754	2.296	1.346	14.268	0.54	0.768	1.63	1.429	21.442	0.366	2.477	0.334	2.466	36.994	0.631	1.441	0.575	3.107	46.603	0.795	0.8	0.725	3.374	50.603	0.863	0.533	0.787	3.374	50.603	0.863	0.533	0.787	3.374	50.603	0.863	0.533	0.787	2.194	1.792	13.436	13.438	17.014	13.44	17.747	0.5	0.499	-1.906	0.497	-2.389	0	0	0	0	0	2.856	0.317	28.05	3.117	2.956	0.328	29.138	3.238	2.958	0.329	29.059	3.229	2.958	0.329	29.06	3.229	2.927	0.325	30.034	3.337	2.958	0.329	29.061	3.229	2.922	0.325	30.174	3.353	11	12	12	14	8	2	0	0	0	40.5	60.75	101.25	88.594	45.563	0	0	0	77	383.156	4.976	3.452	17.55	9.52	0	0	0	26.324	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6	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	01101    0    0    0
4-hydroxybenzamide	0	-0.78	69.487	28.184	1.658	46	154	50	138	6	6.068	1.667	1.835	0.048	22.5	3	11	31.601	24	0.316	498	1092	420	1822	9.95	14.967	120	2.667	22.6	15.023	93.333	0	1.74	131	8.531	204	628	7.786	29.314	314	79.839	79.849	101.319	79.883	106.026	2.26	3.398	3.398	2.832	3.397	2.734	7.56	4.698	4.264	3.003	1.953	1.449	0.756	0.47	0.328	0.215	0.139	0.091	5.242	2.788	1.911	1.152	0.626	0.377	0.524	0.279	0.147	0.082	0.045	0.024	7.56	4.698	4.264	3.003	1.953	1.449	29.634	2.119	47.528	26.962	6.932	2.602	1.646	1.804	0.836	0.577	0.307	0.129	0.072	1	88	46	4.6	1	4	18	60	14	11	1.185	1.971	2.344	5.306	2.446	3.296	105.49	636.675	1.846	3.8	2.329	1.389	16.643	0.525	0.751	1.597	1.658	28.184	0.406	2.43	0.375	3.029	51.487	0.741	1.059	0.684	3.264	55.487	0.799	0.824	0.737	3.499	59.487	0.856	0.588	0.791	3.499	59.487	0.856	0.588	0.791	3.499	59.487	0.856	0.588	0.791	2.236	1.792	16.638	16.64	21.423	16.648	22.488	0.643	0.642	-2.345	0.637	-2.989	0	0	0	0	0	2.995	0.3	31.977	3.198	3.117	0.312	34.393	3.439	3.111	0.311	34.542	3.454	3.111	0.311	34.543	3.454	3.078	0.308	35.855	3.586	3.111	0.311	34.546	3.455	3.072	0.307	36.071	3.607	13	14	14	16	12	4	0	0	0	45	67.5	111.375	113.906	68.344	0	0	0	93	458.125	4.926	4.117	19.386	10.481	0	0	0	30.514	0	0	0	0	0	0	0	6	0	0	0	0	0	0	6	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	01101    0    0    0
4-hydroxypropiophenone	0	0.053	104.042	30.493	1.326	48	138	51	128	5	7.049	1.784	1.898	0.029	24	2	11	37.745	31.636	0.347	711	1234	625	1664	11.426	11.269	174	3.164	25.194	16.317	142.667	0	2.612	226	9.278	270	920	9.312	38.163	423	130.5	130.539	205.093	130.593	220.06	2.072	2.809	2.808	1.813	2.807	1.693	8.104	5.326	4.268	3.101	2.111	1.798	0.737	0.484	0.328	0.222	0.141	0.1	6.579	3.745	2.342	1.31	0.762	0.513	0.598	0.34	0.18	0.094	0.051	0.029	8.104	5.326	4.268	3.101	2.111	1.798	33.44	2.346	52.294	27.272	8.241	4.111	2.701	3.08	1.021	0.536	0.285	0.138	0.088	1	129	67	6.091	1.025	5.719	23	95	24	8	1.705	2.231	2.702	5.55	2.845	3.425	148.6	965.768	1.936	3.811	2.68	1.417	19.378	0.439	0.663	1.231	1.326	30.493	0.293	3.198	0.282	2.434	55.988	0.538	2.089	0.518	3.447	79.287	0.762	1.076	0.733	3.621	83.287	0.801	0.902	0.77	3.795	87.287	0.839	0.728	0.807	3.795	87.287	0.839	0.728	0.807	2.206	1.792	25.082	25.089	39.222	25.099	42.076	0.5	0.499	-1.906	0.497	-2.389	0	0	0	0	0	3.019	0.274	49.74	4.522	3.261	0.296	39.498	3.591	3.246	0.295	40.025	3.639	3.246	0.295	40.026	3.639	3.247	0.295	40.106	3.646	3.246	0.295	40.026	3.639	3.247	0.295	40.123	3.648	13	14	15	18	12	8	6	2	0	34.25	52.375	86.813	58.5	38.813	32.063	15.188	0	110	365.5	3.323	2.881	21.562	11.394	0	0	0	35.363	0	0	0	0	0	0	0	0	0	0	0	0	0	0	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	01101    0    0    0
4-isopropylphenol	0	0.473	98.107	26.559	1.207	46	104	50	104	6	6.068	1.667	1.835	0.048	21	3	11	31.601	24	0.316	498	810	420	983	9.95	14.967	120	2.667	22.6	15.023	93.333	0	1.74	131	8.531	204	628	7.786	29.314	314	93.75	93.756	104.578	93.764	106.751	2.26	2.947	2.947	2.713	2.947	2.672	7.56	4.698	4.264	3.003	1.953	1.449	0.756	0.47	0.328	0.215	0.139	0.091	6.334	3.488	2.746	1.56	0.859	0.501	0.633	0.349	0.211	0.111	0.061	0.031	7.56	4.698	4.264	3.003	1.953	1.449	28.768	2.119	47.528	22.313	7.291	2.844	1.835	2.073	1.047	0.577	0.307	0.129	0.072	1	88	46	4.6	1	4	18	60	14	11	1.185	1.971	2.344	5.306	2.446	3.296	105.49	636.675	1.485	3.63	2.329	1.389	16.643	0.525	0.751	1.597	1.207	26.559	0.271	3.252	0.26	2.275	50.054	0.51	2.184	0.49	3.118	68.598	0.699	1.341	0.671	3.3	72.598	0.74	1.16	0.711	3.3	72.598	0.74	1.16	0.711	3.3	72.598	0.74	1.16	0.711	2.236	1.792	19.626	19.627	22.153	19.629	22.686	0.25	0.249	-0.953	0.248	-1.195	0	0	0	0	0	2.995	0.3	31.977	3.198	3.117	0.312	34.393	3.439	3.103	0.31	34.988	3.499	3.103	0.31	34.988	3.499	3.083	0.308	35.666	3.567	3.103	0.31	34.989	3.499	3.079	0.308	35.776	3.578	13	14	14	16	12	4	0	0	0	35.25	52.875	86.063	64.125	30.375	0	0	0	93	314.188	3.378	2.494	19.386	10.481	0	0	0	30.514	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	0	0	0	01101    0    0    0
4-methoxyphenol	0	-0.143	69.487	23.835	1.402	40	130	43	116	5	5.663	1.742	1.876	0.059	20	2	9	26.799	20	0.331	381	764	319	1106	8.909	8	90	2.5	19.067	13.108	68	0	1.544	93.5	7.374	162	487	5.838	22.124	247	62.5	62.519	98.593	62.545	105.835	2.18	3.163	3.162	2.164	3.161	2.037	6.69	4.326	3.534	2.713	1.737	1.374	0.743	0.481	0.321	0.226	0.145	0.098	5.165	2.657	1.698	1.072	0.582	0.347	0.574	0.295	0.154	0.089	0.049	0.025	6.69	4.326	3.534	2.713	1.737	1.374	27.647	2.056	39.746	21.964	6.266	2.62	1.522	1.824	0.886	0.552	0.308	0.136	0.078	1	77	40	4.444	0.938	3.333	16	36	12	6	1.187	1.975	2.25	4.986	2.725	3.143	81.005	448.744	1.837	3.503	2.296	1.346	14.268	0.54	0.768	1.63	1.402	23.835	0.343	2.685	0.324	2.343	39.835	0.573	1.744	0.542	2.867	48.732	0.701	1.221	0.663	3.102	52.732	0.759	0.986	0.718	3.337	56.732	0.816	0.75	0.772	3.337	56.732	0.816	0.75	0.772	2.194	1.792	14.514	14.518	23.729	14.525	25.603	0.5	0.499	-1.906	0.497	-2.389	0	0	0	0	0	2.856	0.317	28.05	3.117	2.956	0.328	29.138	3.238	2.949	0.328	29.404	3.267	2.949	0.328	29.405	3.267	2.901	0.322	30.924	3.436	2.949	0.328	29.407	3.267	2.895	0.322	31.099	3.455	11	12	12	14	8	2	0	0	0	32.25	48.375	79.313	47.25	15.188	0	0	0	77	263.875	3.427	2.107	17.55	9.52	0	0	0	26.324	0	0	0	0	0	0	0	0	0	0	0	0	0	0	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	01101    0    0    0
4-methyl-2-nitrophenol	0	0.571	75.059	31.001	1.722	52	198	58	177	7	6.474	1.61	1.801	0.039	25.5	4	14	36.028	26.909	0.282	603	1392	505	2314	10.781	26.851	148	2.691	26.667	17.131	118.667	0	1.553	157.5	9.833	262	846	9.229	34.705	399	102.643	102.66	157.547	102.763	173.161	2.471	3.558	3.558	2.478	3.555	2.287	8.431	5.109	4.803	3.377	2.505	1.898	0.766	0.464	0.32	0.199	0.132	0.095	5.943	3.05	2.249	1.328	0.78	0.491	0.54	0.277	0.15	0.078	0.041	0.025	8.431	5.109	4.803	3.377	2.505	1.898	33.13	2.154	56.711	32.638	7.856	2.782	1.609	1.987	0.832	0.587	0.328	0.16	0.084	0.667	89	47	4.273	0.661	4.446	19	87	15	18	1.16	1.495	2.24	5.624	2.914	3.435	123.186	832.382	1.936	3.999	2.255	1.433	19.006	0.554	0.776	1.79	1.722	31.001	0.413	2.448	0.386	2.933	52.794	0.703	1.237	0.658	3.53	63.549	0.847	0.639	0.792	3.795	68.304	0.91	0.375	0.851	3.795	68.304	0.91	0.375	0.851	3.795	68.304	0.91	0.375	0.851	2.305	1.792	19.382	19.385	30.255	19.404	33.531	0.893	0.891	-3.298	0.886	-4.184	0	0	0	0	0	3.089	0.281	37.183	3.38	3.271	0.297	40.239	3.658	3.267	0.297	40.295	3.663	3.267	0.297	40.296	3.663	3.23	0.294	42.228	3.839	3.267	0.297	40.299	3.664	3.22	0.293	42.6	3.873	15	17	19	20	11	7	2	0	0	44.25	70.875	109.688	81	68.344	22.781	0	0	113	450.688	3.988	3.808	21.234	11.477	0	0	0	34.381	0	0	0	0	0	0	0	3	0	0	0	0	0	0	8	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	01101    0    0    0
4-methyl-3-nitrophenol	0	0.74	75.059	31.001	1.722	52	198	58	177	7	6.474	1.61	1.801	0.039	25.5	4	14	36.028	26.909	0.282	603	1404	505	2386	10.781	26.851	148	2.691	26.667	17.131	118.667	0	1.553	157.5	9.833	262	846	9.229	34.705	399	102.643	102.66	157.547	102.763	173.161	2.471	3.556	3.555	2.481	3.552	2.29	8.431	5.109	4.803	3.377	2.505	1.898	0.766	0.464	0.32	0.199	0.132	0.095	5.943	3.05	2.228	1.389	0.794	0.466	0.54	0.277	0.149	0.082	0.042	0.023	8.431	5.109	4.803	3.377	2.505	1.898	33.13	2.154	56.711	32.638	7.856	2.782	1.609	1.987	0.832	0.587	0.328	0.16	0.084	0.667	89	47	4.273	0.661	4.446	19	87	15	18	1.16	1.495	2.24	5.624	2.914	3.435	123.186	832.382	1.936	3.999	2.255	1.433	19.006	0.554	0.776	1.79	1.722	31.001	0.413	2.448	0.386	2.933	52.794	0.703	1.237	0.658	3.53	63.549	0.847	0.639	0.792	3.795	68.304	0.91	0.375	0.851	3.795	68.304	0.91	0.375	0.851	3.795	68.304	0.91	0.375	0.851	2.305	1.792	19.356	19.359	30.328	19.379	33.617	0.893	0.891	-3.298	0.886	-4.184	0	0	0	0	0	3.089	0.281	37.183	3.38	3.271	0.297	40.239	3.658	3.268	0.297	40.289	3.663	3.268	0.297	40.29	3.663	3.227	0.293	42.25	3.841	3.268	0.297	40.293	3.663	3.217	0.292	42.627	3.875	15	17	19	20	11	7	2	0	0	44.25	70.875	109.688	81	68.344	22.781	0	0	113	450.688	3.988	3.808	21.234	11.477	0	0	0	34.381	0	0	0	0	0	0	0	4	0	0	0	0	0	0	10	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	01101    0    0    0
4-methylcyano-nitrobenzene	0	0.569	75.059	31.549	1.753	54	210	59	182	6	7.455	1.714	1.861	0.024	27	3	14	42.659	35.833	0.326	864	2012	754	3705	12.329	23.259	215	3.258	29.212	18.374	173	0	2.317	285.5	10.543	323	1081	11.237	46.933	519	154.714	154.726	204.358	154.841	219.565	2.201	3.045	3.045	2.419	3.043	2.281	8.975	5.736	4.813	3.531	2.552	1.779	0.748	0.478	0.321	0.208	0.142	0.089	6.227	3.341	2.258	1.43	0.827	0.503	0.519	0.278	0.151	0.084	0.046	0.025	8.975	5.736	4.813	3.531	2.552	1.779	36.671	2.383	61.325	35.699	8.383	3.612	2.141	2.523	0.835	0.553	0.307	0.147	0.076	1	140	73	6.083	1.264	7.111	29	82	24	15	1.528	2.292	2.735	5.817	1.959	3.549	180.52	1250.642	1.555	4.495	2.656	1.451	22.079	0.449	0.674	1.282	1.753	31.549	0.42	2.417	0.382	2.552	45.939	0.612	1.618	0.557	3.281	59.059	0.787	0.889	0.716	3.503	63.059	0.84	0.667	0.764	3.503	63.059	0.84	0.667	0.764	3.503	63.059	0.84	0.667	0.764	2.256	1.792	26.952	26.954	36.181	26.974	39.207	0.786	0.784	-2.784	0.778	-3.589	0	0	0	0	0	3.17	0.264	50.177	4.181	3.401	0.283	45.579	3.798	3.405	0.284	45.266	3.772	3.405	0.284	45.266	3.772	3.372	0.281	47.027	3.919	3.405	0.284	45.27	3.772	3.361	0.28	47.462	3.955	15	17	18	20	18	14	6	0	0	44.25	70.875	113.063	118.125	131.625	106.313	0	0	132	643	4.871	5.762	23.415	12.382	0	0	0	39.133	0	0	0	0	0	0	7	16	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	01101    0    0    0
4-methylcyanophenol	0	-0.384	92.239	30.185	1.437	44	110	47	104	5	6.356	1.765	1.888	0.042	21.5	2	10	32.134	25.4	0.339	526	930	452	1297	10.175	9.592	127	2.822	22.11	14.722	100.333	0	2.063	148	8.332	211	674	7.548	29.552	327	99.464	99.471	115.53	99.501	119.151	2.132	2.766	2.766	2.47	2.765	2.413	7.397	4.826	3.915	2.832	2.026	1.593	0.74	0.483	0.326	0.218	0.145	0.1	5.748	3.307	2.205	1.369	0.829	0.51	0.575	0.331	0.184	0.105	0.059	0.032	7.397	4.826	3.915	2.832	2.026	1.593	29.885	2.2	46.009	23.898	7.252	3.346	2.126	2.427	0.992	0.54	0.292	0.148	0.085	0.75	102	53	5.3	0.96	4.56	19	64	18	7	1.461	1.971	2.493	5.283	2.646	3.29	112.166	670.904	1.922	3.668	2.506	1.385	16.725	0.485	0.712	1.415	1.437	30.185	0.327	2.955	0.313	2.678	56.239	0.61	1.714	0.584	3.535	74.239	0.805	0.857	0.771	3.726	78.239	0.848	0.667	0.813	3.726	78.239	0.848	0.667	0.813	3.726	78.239	0.848	0.667	0.813	2.203	1.792	20.96	20.961	24.694	20.969	25.559	0.393	0.392	-1.392	0.389	-1.795	0	0	0	0	0	2.948	0.295	36.641	3.664	3.111	0.311	34.262	3.426	3.099	0.31	34.687	3.469	3.099	0.31	34.687	3.469	3.073	0.307	35.618	3.562	3.099	0.31	34.689	3.469	3.068	0.307	35.786	3.579	12	13	14	16	10	6	2	0	0	33.25	51.375	83.813	54	32.063	15.188	0	0	93	314.188	3.378	2.494	19.558	10.451	0	0	0	30.752	0	0	0	0	0	0	0	7	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	01101    0    0    0
4-methylnitrobenzene	0	0.17	69.487	28.184	1.658	46	166	50	150	6	6.068	1.667	1.835	0.048	22.5	3	11	31.601	24	0.316	498	1088	420	1669	9.95	14.967	120	2.667	22.6	15.023	93.333	0	1.74	131	8.531	204	628	7.786	29.314	314	82.714	82.724	120.951	82.808	132.735	2.26	3.271	3.271	2.376	3.268	2.197	7.56	4.698	4.264	3.003	1.953	1.449	0.756	0.47	0.328	0.215	0.139	0.091	5.573	2.91	2.093	1.245	0.666	0.441	0.557	0.291	0.161	0.089	0.048	0.028	7.56	4.698	4.264	3.003	1.953	1.449	30.089	2.119	47.528	25.786	6.906	2.585	1.633	1.785	0.873	0.577	0.307	0.129	0.072	1	88	46	4.6	1	4	18	60	14	11	1.185	1.971	2.344	5.306	2.446	3.296	105.49	636.675	1.846	3.916	2.329	1.389	16.643	0.525	0.751	1.597	1.658	28.184	0.406	2.43	0.377	2.343	39.835	0.573	1.744	0.533	2.984	50.732	0.73	1.103	0.679	3.22	54.732	0.788	0.868	0.733	3.22	54.732	0.788	0.868	0.733	3.22	54.732	0.788	0.868	0.733	2.236	1.792	17.216	17.218	25.578	17.235	28.331	0.643	0.642	-2.345	0.637	-2.989	0	0	0	0	0	2.995	0.3	31.977	3.198	3.117	0.312	34.393	3.439	3.113	0.311	34.371	3.437	3.113	0.311	34.371	3.437	3.083	0.308	35.763	3.576	3.113	0.311	34.374	3.437	3.073	0.307	36.083	3.608	13	14	14	16	12	4	0	0	0	38.25	57.375	92.813	81	45.563	0	0	0	93	363.75	3.911	3.053	19.386	10.481	0	0	0	30.514	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	0	0	0	01101    0    0    0
4-nitro-benzamide	0	0.71	75.059	33.143	1.841	56	226	62	198	7	7.167	1.636	1.817	0.028	28	4	15	42.183	34.333	0.31	828	2016	714	3838	12.137	35.214	206	3.121	29.738	18.684	164	0	2.113	260.5	10.75	314	1019	11.49	46.695	502	136.125	136.141	196.654	136.279	214.368	2.295	3.441	3.44	2.552	3.437	2.376	9.138	5.609	5.163	3.702	2.478	1.653	0.761	0.467	0.323	0.206	0.138	0.083	6.059	3.153	2.168	1.363	0.747	0.438	0.505	0.263	0.136	0.076	0.042	0.022	9.138	5.609	5.163	3.702	2.478	1.653	36.419	2.31	62.932	35.699	8.524	3.217	1.955	2.286	0.788	0.584	0.32	0.132	0.066	0.75	126	66	5.5	1.167	6.444	28	76	16	21	1.258	1.918	2.613	5.832	1.459	3.554	172.478	1201.403	1.855	4.311	2.543	1.453	22.023	0.474	0.701	1.39	1.841	33.143	0.442	2.329	0.404	3.059	55.059	0.734	1.111	0.672	3.281	59.059	0.787	0.889	0.72	3.503	63.059	0.84	0.667	0.769	3.503	63.059	0.84	0.667	0.769	3.503	63.059	0.84	0.667	0.769	2.278	1.792	23.587	23.59	34.883	23.615	38.359	1.036	1.034	-3.738	1.026	-4.784	0	0	0	0	0	3.226	0.269	43.338	3.611	3.408	0.284	45.617	3.801	3.411	0.284	45.277	3.773	3.411	0.284	45.278	3.773	3.366	0.281	47.638	3.97	3.411	0.284	45.284	3.774	3.355	0.28	48.134	4.011	16	18	18	20	20	16	0	0	0	54	81	131.625	174.656	205.031	0	0	0	132	708.563	5.368	6.501	23.242	12.4	0	0	0	38.895	0	0	0	0	0	0	6	20	0	0	0	0	0	0	14	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	01101    0    0    0
4-nitro-benzoic_acid	0	0.101	69.487	30.226	1.778	56	242	62	206	7	7.167	1.636	1.817	0.028	28.5	4	15	42.183	34.333	0.31	828	2120	714	4238	12.137	35.214	206	3.121	29.738	18.684	164	0	2.113	260.5	10.75	314	1019	11.49	46.695	502	134.946	134.968	202.307	135.089	220.907	2.295	3.463	3.462	2.495	3.46	2.32	9.138	5.609	5.163	3.702	2.478	1.653	0.761	0.467	0.323	0.206	0.138	0.083	5.929	3.088	2.109	1.325	0.726	0.427	0.494	0.257	0.132	0.074	0.04	0.021	9.138	5.609	5.163	3.702	2.478	1.653	36.708	2.31	62.932	36.619	8.524	3.217	1.955	2.286	0.772	0.584	0.32	0.132	0.066	0.75	126	66	5.5	1.167	6.444	28	76	16	21	1.258	1.918	2.613	5.832	1.459	3.554	172.478	1201.403	1.855	4.311	2.543	1.453	22.023	0.474	0.701	1.39	1.778	30.226	0.435	2.309	0.396	3.029	51.487	0.741	1.059	0.674	3.264	55.487	0.799	0.824	0.727	3.499	59.487	0.856	0.588	0.779	3.499	59.487	0.856	0.588	0.779	3.499	59.487	0.856	0.588	0.779	2.278	1.792	23.358	23.361	35.959	23.383	39.588	1.143	1.14	-4.252	1.134	-5.378	0	0	0	0	0	3.226	0.269	43.338	3.611	3.408	0.284	45.617	3.801	3.413	0.284	45.186	3.766	3.413	0.284	45.188	3.766	3.362	0.28	47.878	3.99	3.413	0.284	45.192	3.766	3.351	0.279	48.377	4.031	16	18	18	20	20	16	0	0	0	54	81	131.625	174.656	205.031	0	0	0	132	708.563	5.368	6.501	23.242	12.4	0	0	0	38.895	0	0	0	0	0	0	0	12	0	0	0	0	0	0	28	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	01101    0    0    0
4-nitro-chlorotoluene	0	0.132	69.487	32.326	1.902	50	169.605	55	155.556	6	6.762	1.692	1.849	0.034	24.833	3	13	36.976	29.455	0.32	659	1342.272	565	1960.667	11.128	18.894	162	2.945	25.919	16.729	127.667	0	1.951	195	9.557	258	822	9.471	37.505	407	110.672	110.541	159.681	115.15	171.29	2.243	3.251	3.254	2.403	3.159	2.266	8.268	5.236	4.433	3.412	2.263	1.559	0.752	0.476	0.317	0.213	0.141	0.087	6.414	3.565	2.324	1.61	0.885	0.525	0.583	0.324	0.166	0.101	0.055	0.029	8.768	5.59	4.637	3.7	2.467	1.677	37.206	2.245	54.524	31.044	8.177	3.463	2	2.575	0.972	0.564	0.322	0.139	0.071	0.75	113	59	5.364	1.124	5.669	23	71	19	14	1.273	1.936	2.541	5.574	2.914	3.428	139.757	902.971	1.868	4.056	2.504	1.422	19.271	0.487	0.714	1.432	1.902	32.326	0.465	2.186	0.433	2.587	43.977	0.633	1.501	0.589	3.146	53.487	0.77	0.941	0.716	3.382	57.487	0.827	0.706	0.77	3.382	57.487	0.827	0.706	0.77	3.382	57.487	0.827	0.706	0.77	2.251	1.792	20.995	20.967	30.918	21.972	33.439	1.29	1.303	-2.312	0.847	-2.796	0	0	0	0	0	3.095	0.281	39.103	3.555	3.261	0.296	39.929	3.63	3.265	0.297	39.65	3.605	3.265	0.297	39.639	3.604	3.225	0.293	41.555	3.778	3.255	0.296	39.994	3.636	3.217	0.292	41.834	3.803	14	16	16	18	16	10	0	0	0	41.25	61.875	99.563	97.875	81	0	0	0	112	433.313	3.869	3.623	21.405	11.429	0	0	0	34.705	0	0	0	0	0	0	0	0	0	0	0	6	0	0	0	0	0	0	14	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
4-nitro-toluene	0	0.35	69.487	28.184	1.658	46	166	50	150	6	6.068	1.667	1.835	0.048	22.5	3	11	31.601	24	0.316	498	1088	420	1669	9.95	14.967	120	2.667	22.6	15.023	93.333	0	1.74	131	8.531	204	628	7.786	29.314	314	82.714	82.724	120.951	82.808	132.735	2.26	3.271	3.271	2.376	3.268	2.197	7.56	4.698	4.264	3.003	1.953	1.449	0.756	0.47	0.328	0.215	0.139	0.091	5.573	2.91	2.093	1.245	0.666	0.441	0.557	0.291	0.161	0.089	0.048	0.028	7.56	4.698	4.264	3.003	1.953	1.449	30.089	2.119	47.528	25.786	6.906	2.585	1.633	1.785	0.873	0.577	0.307	0.129	0.072	1	88	46	4.6	1	4	18	60	14	11	1.185	1.971	2.344	5.306	2.446	3.296	105.49	636.675	1.846	3.916	2.329	1.389	16.643	0.525	0.751	1.597	1.658	28.184	0.406	2.43	0.377	2.343	39.835	0.573	1.744	0.533	2.984	50.732	0.73	1.103	0.679	3.22	54.732	0.788	0.868	0.733	3.22	54.732	0.788	0.868	0.733	3.22	54.732	0.788	0.868	0.733	2.236	1.792	17.216	17.218	25.578	17.235	28.331	0.643	0.642	-2.345	0.637	-2.989	0	0	0	0	0	2.995	0.3	31.977	3.198	3.117	0.312	34.393	3.439	3.113	0.311	34.371	3.437	3.113	0.311	34.371	3.437	3.083	0.308	35.763	3.576	3.113	0.311	34.374	3.437	3.073	0.307	36.083	3.608	13	14	14	16	12	4	0	0	0	38.25	57.375	92.813	81	45.563	0	0	0	93	363.75	3.911	3.053	19.386	10.481	0	0	0	30.514	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	0	0	0	01101    0    0    0
4-nitrophenol	0	1.42	58.603	26.729	1.782	46	190	50	166	6	6.068	1.667	1.835	0.048	23.5	3	11	31.601	24	0.316	498	1240	420	2257	9.95	14.967	120	2.667	22.6	15.023	93.333	0	1.74	131	8.531	204	628	7.786	29.314	314	80.464	80.479	129.529	80.571	143.485	2.26	3.338	3.337	2.249	3.334	2.062	7.56	4.698	4.264	3.003	1.953	1.449	0.756	0.47	0.328	0.215	0.139	0.091	5.02	2.634	1.774	1.061	0.574	0.347	0.502	0.263	0.136	0.076	0.041	0.022	7.56	4.698	4.264	3.003	1.953	1.449	30.666	2.119	47.528	27.329	6.867	2.56	1.613	1.758	0.79	0.577	0.307	0.129	0.072	1	88	46	4.6	1	4	18	60	14	11	1.185	1.971	2.344	5.306	2.446	3.296	105.49	636.675	1.846	3.916	2.329	1.389	16.643	0.525	0.751	1.597	1.782	26.729	0.456	2.125	0.419	2.707	40.603	0.693	1.2	0.637	2.974	44.603	0.761	0.933	0.7	3.24	48.603	0.829	0.667	0.763	3.24	48.603	0.829	0.667	0.763	3.24	48.603	0.829	0.667	0.763	2.236	1.792	16.687	16.691	27.477	16.71	30.664	0.893	0.891	-3.298	0.886	-4.184	0	0	0	0	0	2.995	0.3	31.977	3.198	3.117	0.312	34.393	3.439	3.119	0.312	34.169	3.417	3.119	0.312	34.17	3.417	3.074	0.307	36.179	3.618	3.119	0.312	34.174	3.417	3.065	0.306	36.538	3.654	13	14	14	16	12	4	0	0	0	38.25	57.375	92.813	81	45.563	0	0	0	93	363.75	3.911	3.053	19.386	10.481	0	0	0	30.514	0	0	0	0	0	0	0	5	0	0	0	0	0	0	12	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	01101    0    0    0
4-propylphenol	0	0.643	98.107	26.559	1.207	44	102	47	100	5	6.356	1.765	1.888	0.042	21	2	10	32.134	25.4	0.339	526	848	452	1035	10.175	9.592	127	2.822	22.11	14.722	100.333	0	2.063	148	8.332	211	674	7.548	29.552	327	100.75	100.756	111.578	100.764	113.751	2.132	2.741	2.74	2.534	2.74	2.498	7.397	4.826	3.915	2.832	2.026	1.593	0.74	0.483	0.326	0.218	0.145	0.1	6.171	3.606	2.416	1.475	0.951	0.58	0.617	0.361	0.201	0.113	0.068	0.036	7.397	4.826	3.915	2.832	2.026	1.593	29.532	2.2	46.009	23.222	7.291	3.375	2.149	2.461	1.082	0.54	0.292	0.148	0.085	0.75	102	53	5.3	0.96	4.56	19	64	18	7	1.461	1.971	2.493	5.283	2.646	3.29	112.166	670.904	1.922	3.668	2.506	1.385	16.725	0.485	0.712	1.415	1.207	26.559	0.271	3.252	0.26	2.275	50.054	0.51	2.184	0.49	3.334	73.353	0.748	1.125	0.718	3.698	81.353	0.829	0.762	0.796	3.698	81.353	0.829	0.762	0.796	3.698	81.353	0.829	0.762	0.796	2.203	1.792	21.273	21.274	23.752	21.275	24.275	0.25	0.249	-0.953	0.248	-1.195	0	0	0	0	0	2.948	0.295	36.641	3.664	3.111	0.311	34.262	3.426	3.096	0.31	34.765	3.476	3.096	0.31	34.765	3.477	3.079	0.308	35.431	3.543	3.096	0.31	34.766	3.477	3.076	0.308	35.542	3.554	12	13	14	16	10	6	2	0	0	33.25	51.375	83.813	54	32.063	15.188	0	0	93	314.188	3.378	2.494	19.558	10.451	0	0	0	30.752	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	0	0	0	01101    0    0    0
4-sec-butylphenol	0	0.979	116.096	29.574	1.183	50	108	53	106	6	6.762	1.692	1.849	0.034	23	3	11	37.263	30.182	0.328	679	1056	589	1272	11.226	19.261	166	3.018	25.652	16.586	134.667	0	2.349	204	9.457	262	864	9.592	37.981	409	135.5	135.506	147.531	135.515	149.945	2.171	2.699	2.699	2.531	2.699	2.501	8.268	5.182	4.755	2.94	2.231	1.746	0.752	0.471	0.34	0.21	0.139	0.097	7.041	3.961	3.264	1.58	1.103	0.671	0.64	0.36	0.233	0.113	0.069	0.037	8.268	5.182	4.755	2.94	2.231	1.746	31.667	2.272	53.686	24.989	8.28	3.537	2.726	2.663	1.08	0.565	0.273	0.137	0.081	0.75	115	60	5.455	1.041	5.14	22	90	18	12	1.455	1.981	2.587	5.569	2.664	3.431	142.3	924.463	1.79	3.777	2.548	1.42	19.301	0.466	0.692	1.351	1.183	29.574	0.255	3.461	0.246	2.32	57.991	0.5	2.324	0.483	3.383	84.587	0.729	1.26	0.704	3.543	88.587	0.763	1.1	0.737	3.543	88.587	0.763	1.1	0.737	3.543	88.587	0.763	1.1	0.737	2.22	1.792	25.765	25.767	28.327	25.768	28.87	0.25	0.249	-0.953	0.248	-1.195	0	0	0	0	0	3.096	0.281	39.744	3.613	3.267	0.297	39.568	3.597	3.257	0.296	39.999	3.636	3.257	0.296	39.999	3.636	3.239	0.294	40.723	3.702	3.257	0.296	40	3.636	3.235	0.294	40.851	3.714	14	14	16	18	12	10	4	0	0	34.25	54.375	88.313	60.75	48.938	30.375	0	0	110	365.5	3.323	2.881	21.393	11.414	0	0	0	35.181	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	0	0	0	01101    0    0    0
4-tert-octylphenol	0	2.097	192.75	41.339	1.117	70	128	73	126	8	9.129	1.682	1.838	0.01	31	4	15	61.084	59.733	0.344	1795	2512	1649	2972	15.804	89.944	448	4.267	39.423	23.413	398	0	4.356	763.5	13.542	592	2439	17.573	83.537	935	400.5	400.509	417.344	400.521	420.723	2.008	2.249	2.249	2.183	2.249	2.17	11.312	6.972	6.932	3.925	2.706	2.16	0.754	0.465	0.347	0.218	0.142	0.098	10.085	5.752	5.434	2.579	1.647	1.113	0.672	0.383	0.272	0.143	0.087	0.051	11.312	6.972	6.932	3.925	2.706	2.16	42.41	2.748	82.276	34.819	12.252	5.316	5.583	4.343	1.15	0.579	0.259	0.113	0.065	1	233	120	8	1.333	9.618	45	221	35	22	2.071	2.473	3.158	6.447	3.19	3.881	331.574	2888.397	1.99	4.188	2.981	1.519	31.597	0.351	0.563	0.916	1.117	41.339	0.214	4.092	0.21	2.156	79.756	0.414	3.054	0.405	3.283	121.466	0.63	1.927	0.617	3.769	139.466	0.724	1.44	0.708	3.877	143.466	0.744	1.332	0.729	3.877	143.466	0.744	1.332	0.729	2.214	1.792	55.07	55.072	57.77	55.073	58.345	0.25	0.249	-0.953	0.248	-1.195	0	0	0	0	0	3.493	0.233	71.296	4.753	3.822	0.255	62.077	4.138	3.823	0.255	62.013	4.134	3.823	0.255	62.013	4.134	3.809	0.254	62.773	4.185	3.823	0.255	62.014	4.134	3.806	0.254	62.925	4.195	20	18	19	22	17	16	14	12	14	38.25	56.375	90.813	64.5	52.313	52.313	52.313	65.813	188	580.75	3.089	4.428	29.169	15.274	0	0	0	54.737	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	0	0	0	01101    0    0    0
5-amino-2-methoxyphenol	0	0.45	80.711	30.53	1.607	46	146	51	135	6	6.068	1.667	1.835	0.048	22.5	3	12	31.257	23.2	0.301	480	960	400	1413	9.83	13.928	116	2.578	22.817	15.129	89.833	0	1.393	121	8.607	210	655	7.278	27.586	320	81.881	81.903	128.024	81.955	137.68	2.356	3.373	3.372	2.315	3.371	2.175	7.56	4.736	4.064	3.134	2.335	1.394	0.756	0.474	0.313	0.209	0.146	0.087	5.665	2.863	1.931	1.203	0.707	0.369	0.566	0.286	0.149	0.08	0.044	0.023	7.56	4.736	4.064	3.134	2.335	1.394	30.4	2.097	48.188	27.464	7.214	2.791	1.549	2.014	0.859	0.567	0.332	0.16	0.072	1	84	44	4.4	0.88	3.84	18	52	14	11	1.185	1.922	2.247	5.325	2.722	3.295	101.137	617.738	1.895	3.605	2.259	1.394	16.535	0.555	0.779	1.755	1.607	30.53	0.378	2.641	0.36	2.971	56.446	0.699	1.277	0.666	3.642	69.201	0.857	0.606	0.817	3.892	73.956	0.916	0.356	0.873	3.892	73.956	0.916	0.356	0.873	3.892	73.956	0.916	0.356	0.873	2.267	1.792	17.134	17.139	27.579	17.151	29.797	0.643	0.642	-2.345	0.637	-2.989	0	0	0	0	0	2.965	0.296	32.872	3.287	3.115	0.311	34.682	3.468	3.105	0.311	35.124	3.512	3.105	0.311	35.126	3.513	3.061	0.306	36.873	3.687	3.105	0.311	35.129	3.513	3.054	0.305	37.097	3.71	13	15	16	16	11	3	1	0	0	38.25	58.875	89.438	67.5	22.781	7.594	0	0	95	330.938	3.484	2.66	19.398	10.504	0	0	0	30.19	0	0	0	0	0	0	0	9	0	0	0	0	0	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	0	0	01101    0    0    0
5-bromovanillin	0	0.617	92.239	34.954	1.664	56	181.067	64	161.037	7	7.167	1.636	1.817	0.028	26.75	4	17	41.281	31.833	0.279	764	1429.66	646	1998.482	11.844	31.512	191	2.894	30.367	18.962	152.5	0	1.463	217.5	10.955	325	1068	10.498	42.417	506	127.969	127.782	221.861	135.577	237.88	2.502	3.737	3.742	2.338	3.563	2.201	9.138	5.685	4.763	4.007	2.963	1.936	0.761	0.474	0.298	0.2	0.135	0.081	8.382	4.085	3.013	2.073	1.337	0.684	0.699	0.34	0.188	0.104	0.061	0.028	10.138	6.262	5.504	4.714	3.706	2.303	45.29	2.259	64.729	36.405	9.671	4.003	2.056	3.226	1.021	0.567	0.359	0.179	0.087	1	112	59	4.917	0.778	5.833	25	82	18	21	1.258	1.855	2.411	5.876	2.292	3.555	159.139	1122.269	1.918	3.835	2.401	1.463	21.746	0.532	0.756	1.672	1.664	34.954	0.379	2.728	0.363	2.737	57.484	0.623	1.655	0.597	3.368	70.729	0.767	1.024	0.735	3.559	74.729	0.81	0.834	0.776	3.654	76.729	0.832	0.739	0.797	3.939	82.729	0.897	0.453	0.859	2.334	1.792	22.407	22.38	40.232	23.673	43.441	1.579	1.598	-2.582	0.892	-3.161	0	0	0	0	0	3.17	0.264	45.496	3.791	3.406	0.284	46.211	3.851	3.399	0.283	46.31	3.859	3.399	0.283	46.301	3.858	3.34	0.278	49.343	4.112	3.398	0.283	46.759	3.897	3.332	0.278	49.625	4.135	16	20	22	24	19	8	3	0	0	47.25	73.875	117.563	106.875	55.688	20.25	0	0	136	476	3.5	3.834	23.259	12.439	0	0	0	38.248	0	0	0	0	0	0	0	0	0	0	0	0	0	0	12	0	0	0	0	12	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
5-fluoro-2-nitrophenol	0	1.125	58.603	30.339	2.023	52	246	58	201	7	6.474	1.61	1.801	0.039	27	4	14	36.164	27.273	0.289	611	1672	513	3358	10.833	26.944	150	2.727	26.6	17.106	119	0	1.602	163.5	9.814	260	832	9.253	35.276	399	100.643	100.314	173.274	100.962	196.093	2.437	3.6	3.608	2.29	3.591	2.061	8.431	5.109	4.803	3.354	2.679	1.463	0.766	0.464	0.32	0.197	0.141	0.081	5.321	2.739	1.89	1.134	0.651	0.339	0.484	0.249	0.126	0.067	0.034	0.019	7.431	4.532	3.987	2.83	2.141	1.096	33.996	2.16	56.553	35.642	7.792	2.741	1.579	1.941	0.747	0.587	0.326	0.159	0.067	1	95	50	4.545	0.959	4.529	20	80	16	18	1.16	1.936	2.328	5.613	3.278	3.433	128.041	841.906	1.936	3.999	2.284	1.43	19.07	0.544	0.768	1.727	2.023	30.339	0.518	1.884	0.476	3.14	47.094	0.804	0.767	0.739	3.457	51.848	0.885	0.45	0.814	3.774	56.603	0.966	0.133	0.888	3.774	56.603	0.966	0.133	0.888	3.774	56.603	0.966	0.133	0.888	2.303	1.792	18.976	18.907	33.469	19.04	38.187	1.226	1.259	-4.738	1.199	-6.343	0	0	0	0	0	3.091	0.281	37.213	3.383	3.268	0.297	40.222	3.657	3.271	0.297	40.015	3.638	3.272	0.297	39.986	3.635	3.217	0.292	42.786	3.89	3.271	0.297	40.036	3.64	3.205	0.291	43.305	3.937	15	17	19	18	15	5	2	0	0	44.25	70.875	102.938	101.25	53.156	22.781	0	0	113	449	3.973	3.789	21.234	11.47	0	0	0	34.381	0	0	0	0	0	0	0	3	0	0	5	0	0	0	8	0	0	16	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
6-iodo-1-3dinitrobenzene	0	2.12	64	33.735	2.108	62	269.024	70	233.622	8	7.573	1.592	1.791	0.023	30.4	5	18	46.669	36.923	0.274	953	2366.713	815	4462.978	12.857	65.23	240	3.077	34.3	20.902	197.333	0	1.873	288	12.143	390	1325	12.974	52.514	611	153.358	153.161	263.237	164.121	292.307	2.526	3.863	3.868	2.457	3.66	2.249	10.008	6.02	5.702	4.098	2.926	2.081	0.77	0.463	0.317	0.195	0.127	0.08	8.295	4.183	3.312	2.249	1.287	0.79	0.638	0.322	0.184	0.107	0.056	0.03	11.508	6.886	6.815	5.173	3.957	2.664	53.484	2.334	73.241	44.887	10.174	3.866	2.271	3.026	0.965	0.592	0.333	0.153	0.081	1	123	65	5	0.769	6.521	27	129	20	30	1.23	1.826	2.496	6.111	3.239	3.673	194.696	1466.52	1.826	4.475	2.437	1.49	24.646	0.512	0.736	1.589	2.108	33.735	0.527	1.892	0.48	2.656	42.49	0.664	1.344	0.605	3.078	49.245	0.769	0.922	0.701	3.5	56	0.875	0.5	0.797	3.75	60	0.938	0.25	0.854	3.75	60	0.938	0.25	0.854	2.338	1.792	24.413	24.386	43.163	26.15	48.508	2.173	2.188	-4.269	1.286	-5.307	0	0	0	0	0	3.303	0.254	49.601	3.815	3.551	0.273	51.941	3.995	3.563	0.274	50.824	3.91	3.563	0.274	50.812	3.909	3.501	0.269	54.543	4.196	3.555	0.273	51.56	3.966	3.486	0.268	55.175	4.244	18	21	23	26	23	13	6	0	0	53.25	84.375	136.688	151.875	129.094	68.344	0	0	156	687.625	4.408	5.994	25.091	13.406	0	0	0	42.762	0	0	0	0	0	0	4	20	0	0	0	0	0	8	24	0	0	0	0	0	20	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
6-methyl-1-3-dinitrobenzene	0	0.87	80.711	35.549	1.871	62	270	70	237	8	7.573	1.592	1.791	0.023	31	5	18	46.669	36.923	0.274	953	2404	815	4642	12.857	65.23	240	3.077	34.3	20.902	197.333	0	1.873	288	12.143	390	1325	12.974	52.514	611	164	164.026	268.293	164.259	300.359	2.526	3.663	3.663	2.415	3.658	2.192	10.008	6.02	5.702	4.098	2.926	2.081	0.77	0.463	0.317	0.195	0.127	0.08	6.759	3.416	2.485	1.6	0.908	0.546	0.52	0.263	0.138	0.076	0.039	0.021	10.008	6.02	5.702	4.098	2.926	2.081	39.916	2.334	73.241	41.874	9.452	3.393	1.933	2.467	0.788	0.592	0.333	0.153	0.081	1	123	65	5	0.769	6.521	27	129	20	30	1.23	1.826	2.496	6.111	3.239	3.673	194.696	1466.52	1.826	4.475	2.437	1.49	24.646	0.512	0.736	1.589	1.871	35.549	0.44	2.377	0.408	2.55	48.446	0.6	1.698	0.556	3.221	61.201	0.758	1.027	0.703	3.577	67.956	0.842	0.671	0.78	3.787	71.956	0.892	0.461	0.826	3.787	71.956	0.892	0.461	0.826	2.338	1.792	26.133	26.137	43.881	26.175	49.587	1.286	1.283	-4.691	1.275	-5.978	0	0	0	0	0	3.303	0.254	49.601	3.815	3.551	0.273	51.941	3.995	3.555	0.273	51.563	3.966	3.555	0.273	51.564	3.966	3.503	0.269	54.685	4.207	3.555	0.273	51.57	3.967	3.49	0.268	55.344	4.257	18	21	23	26	23	13	6	0	0	53.25	84.375	136.688	151.875	129.094	68.344	0	0	156	687.625	4.408	5.994	25.091	13.406	0	0	0	42.762	0	0	0	0	0	0	4	20	0	0	0	0	0	0	24	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	01101    0    0    0
Molecule 1	0		122.211	41.973	1.614	78	242	87	238	10	11.326	1.92	2.03	0.003	35	4	20	65.491	61.125	0.306	2092	3996	2065	7059	16.469	23.643	489	4.075	45.623	26.84	375.167	19.755	3.252	795	15.592	801	3654	12.205	76.455	1967	349.714	349.743	487.355	350.199	527.424	1.679	2.329	2.329	1.713	2.326	1.593	11.38	7.754	6.765	5.226	3.985	3.11	0.711	0.456	0.307	0.201	0.133	0.086	8.46	4.821	3.295	2.141	1.355	0.886	0.529	0.284	0.15	0.082	0.045	0.025	11.38	7.754	6.765	5.226	3.985	3.11	48.831	2.928	99.73	48.611	10.49	4.663	2.738	3.057	0.851	0.567	0.312	0.154	0.083	1	259	125	7.813	1.336	10.656	45	258	36	6	0.875	2.514	3.106	6.654	3.203	3.971	372.77	3253.647	1.42	4.956	2.994	1.544	26.163	0.292	0.455	0.8	1.614	41.973	0.343	3.086	0.317	2.246	58.398	0.478	2.454	0.441	2.67	69.417	0.568	2.031	0.525	3.459	89.947	0.736	1.241	0.68	4.008	104.211	0.853	0.692	0.788	4.008	104.211	0.853	0.692	0.788	2.288	3.584	45.096	45.1	63.681	45.159	69.277	0.786	0.784	-2.784	0.778	-3.589	0	0	0	0	0	3.725	0.233	78.586	4.912	3.941	0.246	72.659	4.541	3.948	0.247	72.075	4.505	3.948	0.247	72.076	4.505	3.921	0.245	73.778	4.611	3.948	0.247	72.077	4.505	3.913	0.245	74.228	4.639	22	26	30	36	32	32	32	28	24	69	112.5	189	183.938	237.938	318.938	410.063	512.578	327	3269.504	9.998	33.178	32.309	16.304	0	0	0	106.117	0	0	0	0	0	0	5	12	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	01101    0    0    0
benzonitrile	0	-0.52	48.106	16.845	1.296	34	102	36	96	4	5.257	1.846	1.929	0.072	16.5	1	7	22.062	16	0.339	280	558	234	799	7.804	4.796	64	2.286	15.783	11.255	48.167	0	1.481	61	6.267	124	368	4.395	16.257	184	44	44	45.358	44.006	45.733	2.125	3.067	3.067	2.998	3.066	2.98	5.82	3.932	2.912	2.302	1.595	1.105	0.727	0.491	0.324	0.23	0.16	0.111	4.334	2.384	1.478	0.903	0.513	0.291	0.542	0.298	0.164	0.09	0.051	0.029	5.82	3.932	2.912	2.302	1.595	1.105	23.945	1.989	32.455	19.998	4.863	2.134	1.087	1.297	0.894	0.525	0.301	0.145	0.068	0.667	60	31	3.875	0.656	2	12	32	10	3	1.125	1.561	2.06	4.642	2.156	2.978	57.67	297.106	0.811	3.717	2.172	1.299	12.001	0.573	0.796	1.782	1.296	16.845	0.35	2.405	0.311	1.614	20.986	0.436	2.086	0.387	2.288	29.741	0.618	1.413	0.549	2.873	37.351	0.776	0.827	0.689	3.085	40.106	0.834	0.615	0.74	3.085	40.106	0.834	0.615	0.74	2.136	1.792	11.253	11.253	11.542	11.254	11.622	0.143	0.143	-0.439	0.14	-0.6	0	0	0	0	0	2.718	0.34	23.561	2.945	2.797	0.35	24.049	3.006	2.803	0.35	23.856	2.982	2.803	0.35	23.856	2.982	2.802	0.35	23.889	2.986	2.803	0.35	23.856	2.982	2.802	0.35	23.896	2.987	9	10	10	10	4	2	0	0	0	33.75	50.625	75.938	45.563	45.563	0	0	0	61	291.938	4.786	2.604	15.693	8.577	0	0	0	22.457	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	0	0	0	01101    0    0    0
ethyl-4-hydroxybenzoate	0	0.573	98.107	31.604	1.437	54	186	59	164	6	7.455	1.714	1.861	0.024	27	3	14	42.456	35.167	0.317	852	1702	746	2684	12.276	20.421	211	3.197	29.311	18.406	175	0	2.45	271.5	10.569	319	1077	11.526	47.354	497	145.958	145.998	222.356	146.054	237.685	2.237	3.26	3.259	2.245	3.258	2.115	8.975	5.736	4.786	3.609	2.546	1.795	0.748	0.478	0.319	0.212	0.141	0.09	6.78	3.699	2.267	1.378	0.812	0.495	0.565	0.308	0.151	0.081	0.045	0.025	8.975	5.736	4.786	3.609	2.546	1.795	36.481	2.376	61.481	33.212	8.911	3.998	2.43	2.969	0.925	0.553	0.31	0.15	0.08	1	140	73	6.083	0.944	6.194	25	122	26	13	1.695	2.189	2.69	5.832	2.855	3.552	177.524	1230.464	1.959	4.071	2.661	1.454	21.99	0.459	0.683	1.338	1.437	31.604	0.322	3.023	0.304	2.799	61.578	0.628	1.66	0.592	3.607	79.353	0.809	0.852	0.763	3.789	83.353	0.85	0.671	0.801	3.789	83.353	0.85	0.671	0.801	3.789	83.353	0.85	0.671	0.801	2.256	1.792	25.657	25.664	39.737	25.674	42.591	0.75	0.748	-2.859	0.745	-3.584	0	0	0	0	0	3.17	0.264	50.072	4.173	3.406	0.284	45.472	3.789	3.392	0.283	45.827	3.819	3.392	0.283	45.828	3.819	3.365	0.28	47.131	3.928	3.392	0.283	45.829	3.819	3.362	0.28	47.3	3.942	15	17	18	20	16	10	6	2	0	49.5	75.5	122.625	130.781	103.781	48.094	22.781	0	128	611.063	4.774	5.447	23.384	12.389	0	0	0	39.554	0	0	0	0	0	0	0	0	0	0	0	0	0	0	12	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	01101    0    0    0
methyl-3-hydroxybenzoate	0	-0.046	80.711	27.956	1.471	50	182	55	156	6	6.762	1.692	1.849	0.034	25	3	13	36.596	28.364	0.302	637	1365	545	2219	11	17.635	156	2.836	26.117	16.802	128	0	1.996	176.5	9.614	260	849	9.612	36.588	397	104.25	104.277	155.984	104.315	166.364	2.327	3.485	3.484	2.5	3.483	2.369	8.268	5.236	4.417	3.426	2.331	1.684	0.752	0.476	0.316	0.214	0.137	0.094	6.073	3.111	2.042	1.267	0.751	0.421	0.552	0.283	0.146	0.079	0.044	0.023	8.268	5.236	4.417	3.426	2.331	1.684	33.688	2.227	54.951	32.832	7.92	3.28	1.867	2.362	0.849	0.561	0.324	0.152	0.078	1	101	53	4.818	0.777	4.579	20	92	19	12	1.455	1.868	2.409	5.603	3.278	3.433	132.473	874.032	1.936	3.944	2.416	1.428	19.111	0.512	0.735	1.576	1.471	27.956	0.346	2.777	0.323	2.793	53.059	0.657	1.455	0.613	3.577	67.956	0.842	0.671	0.785	3.998	75.956	0.941	0.25	0.878	3.998	75.956	0.941	0.25	0.878	3.998	75.956	0.941	0.25	0.878	2.258	1.792	19.733	19.738	30.562	19.746	32.782	0.75	0.748	-2.859	0.745	-3.584	0	0	0	0	0	3.087	0.281	39.129	3.557	3.27	0.297	39.891	3.626	3.264	0.297	39.979	3.634	3.264	0.297	39.981	3.635	3.211	0.292	42.079	3.825	3.264	0.297	39.983	3.635	3.204	0.291	42.347	3.85	14	16	17	18	12	8	3	0	0	48.5	75.375	118.125	104.625	106.313	30.375	0	0	110	538.313	4.894	4.829	21.384	11.447	0	0	0	34.943	0	0	0	0	0	0	0	0	0	0	0	0	0	0	10	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	01101    0    0    0
nonylphenol	0	2.468	206.131	37.488	0.961	62	94	64	98	4	10.11	1.915	1.962	0.006	30	1	14	62.622	66.4	0.386	2009	2446	1893	2676	16.308	10	498	4.743	37.457	22.322	460	0	5.196	946.5	12.812	642	2937	16.903	85.067	975	462	462	462	462	462	1.794	1.934	1.934	1.934	1.934	1.934	10.77	7.432	5.414	3.941	2.866	2.083	0.718	0.495	0.338	0.232	0.159	0.11	10.044	6.471	4.357	2.912	1.931	1.27	0.67	0.431	0.272	0.171	0.107	0.067	10.77	7.432	5.414	3.941	2.866	2.083	44.591	2.988	76.257	35.42	12.291	8.523	6.326	6.984	1.294	0.509	0.266	0.135	0.069	1	279	141	9.4	1.573	11.547	50	246	49	10	2.605	2.74	3.369	6.426	3.374	3.876	353.761	3200.163	1.533	4.296	3.257	1.515	31.709	0.305	0.505	0.759	0.961	37.488	0.182	4.324	0.178	1.551	60.482	0.293	3.735	0.288	2.654	103.502	0.502	2.632	0.492	3.477	135.601	0.658	1.808	0.645	4.087	159.376	0.773	1.199	0.758	4.446	173.376	0.841	0.84	0.824	2.158	1.792	63.897	63.897	63.897	63.897	63.897	0	0	0	0	0	0	0	0	0	0	3.121	0.208	227.348	15.157	3.815	0.254	61.543	4.103	3.816	0.254	61.399	4.093	3.816	0.254	61.399	4.093	3.816	0.254	61.399	4.093	3.816	0.254	61.399	4.093	3.816	0.254	61.399	4.093	16	17	18	19	14	13	12	11	10	34.75	50.625	74.938	43.563	42.563	41.563	40.563	39.563	180	534.75	2.971	4	29.708	15.244	0	0	0	56.267	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	0	0	0	01101    0    0    0
pentachlorophenol	0	2.049	48.106	20.986	1.614	60	124.025	72	131.556	9	6.592	1.5	1.732	0.037	26.667	6	21	40.226	29	0.249	696	1002.247	570	1062.209	11.444	72	174	2.636	31.6	19.703	136	0	0.873	178.5	11.45	318	1005	10.171	39.971	486	99.662	98.89	146.64	123.728	140.543	2.76	4.67	4.698	3.438	3.934	3.566	9.464	5.464	5.155	4.976	2.873	1.659	0.789	0.455	0.286	0.207	0.12	0.069	9.117	4.558	3.808	3.443	1.722	0.861	0.76	0.38	0.212	0.143	0.072	0.036	11.964	6.907	6.821	7.938	4.583	2.646	49.239	2.12	68.544	37.021	10.69	3.774	1.786	3.362	1.14	0.619	0.403	0.166	0.069	0.25	102	54	4.5	0.5	5	24	60	10	37	0.799	1	2.134	5.91	1	3.563	140.839	1028.391	1	3.731	2.241	1.469	21.598	0.605	0.828	2.044	1.614	20.986	0.436	2.086	0.404	1.914	24.886	0.517	1.786	0.479	2.288	29.741	0.618	1.413	0.572	2.873	37.351	0.776	0.827	0.718	3.085	40.106	0.834	0.615	0.771	3.085	40.106	0.834	0.615	0.771	2.414	1.792	17.27	17.139	25.689	21.462	24.749	3.485	3.555	-0.785	1.297	-0.231	0	0	0	0	0	3.2	0.267	40.625	3.385	3.419	0.285	46.475	3.873	3.429	0.286	45.535	3.795	3.429	0.286	45.47	3.789	3.385	0.282	48.569	4.047	3.408	0.284	47.307	3.942	3.383	0.282	48.282	4.024	18	24	24	24	18	6	0	0	0	56.25	84.375	126.563	121.5	45.563	0	0	0	138	492.75	3.571	4	22.897	12.489	0	0	0	37.6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	19	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	38	0	0	0	0	0	01101    0    0    0
salicylaldoxime	0	0.253	69.487	28.184	1.658	44	152	48	139	5	6.356	1.765	1.888	0.042	22.5	2	11	31.664	24.2	0.316	502	1092	428	1802	10.021	9.487	121	2.689	22.383	14.847	98.333	0	1.917	131.5	8.424	217	719	7.484	28.037	327	79.679	79.691	116.226	79.749	126.418	2.251	3.415	3.415	2.535	3.413	2.371	7.397	4.843	3.81	2.949	2.193	1.562	0.74	0.484	0.318	0.211	0.146	0.104	5.228	2.798	1.803	1.134	0.659	0.368	0.523	0.28	0.15	0.081	0.044	0.025	7.397	4.843	3.81	2.949	2.193	1.562	30.943	2.171	46.714	29.315	6.932	3.106	1.646	2.153	0.839	0.537	0.314	0.166	0.082	1	90	47	4.7	0.76	4	17	72	18	7	1.461	1.846	2.338	5.313	2.646	3.293	105.189	642.93	1.761	3.746	2.359	1.391	16.556	0.524	0.745	1.624	1.658	28.184	0.406	2.43	0.377	2.816	47.877	0.689	1.271	0.641	3.499	59.487	0.856	0.588	0.797	3.97	67.487	0.971	0.118	0.904	4.087	69.487	1	0	0.931	4.087	69.487	1	0	0.931	2.231	1.792	16.566	16.568	25.313	16.582	27.929	0.643	0.642	-2.345	0.637	-2.989	0	0	0	0	0	2.923	0.292	36.642	3.664	3.115	0.312	34.466	3.447	3.114	0.311	34.573	3.457	3.114	0.311	34.574	3.457	3.053	0.305	36.488	3.649	3.114	0.311	34.577	3.458	3.039	0.304	36.832	3.683	12	14	15	15	8	5	3	1	0	42.75	67.5	99.563	75.938	68.344	51.258	17.086	0	93	471.188	5.067	4.264	19.557	10.479	0	0	0	30.752	0	0	0	0	0	0	0	4	0	0	0	0	0	0	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	01101    0    0    0
slicylhydroxamic_acid	0	0.379	75.059	31.001	1.722	50	186	56	163	6	6.762	1.692	1.849	0.034	25.5	3	14	36.306	27.636	0.291	621	1421	529	2473	10.922	18.193	152	2.764	26.333	16.908	126	0	1.887	166.5	9.69	264	881	9.579	35.727	397	102.44	102.458	152.642	102.542	166.163	2.402	3.563	3.563	2.584	3.56	2.412	8.268	5.253	4.311	3.553	2.493	1.629	0.752	0.478	0.308	0.209	0.139	0.096	5.612	2.979	1.958	1.25	0.726	0.394	0.51	0.271	0.14	0.074	0.04	0.023	8.268	5.253	4.311	3.553	2.493	1.629	33.939	2.209	55.528	33.86	7.881	3.253	1.62	2.331	0.812	0.56	0.342	0.166	0.073	1	99	52	4.727	0.711	4.397	19	95	19	12	1.455	1.79	2.336	5.616	2.914	3.433	128.486	853.559	1.936	3.944	2.355	1.431	19.024	0.535	0.755	1.707	1.722	31.001	0.413	2.448	0.383	3.17	57.059	0.76	1	0.706	3.614	65.059	0.867	0.556	0.805	4.059	73.059	0.973	0.111	0.904	4.17	75.059	1	0	0.928	4.17	75.059	1	0	0.928	2.282	1.792	19.394	19.397	30.075	19.414	33.172	0.893	0.891	-3.298	0.886	-4.184	0	0	0	0	0	3.062	0.278	39.566	3.597	3.27	0.297	40.12	3.647	3.264	0.297	40.198	3.654	3.264	0.297	40.199	3.654	3.205	0.291	42.412	3.856	3.264	0.297	40.204	3.655	3.191	0.29	42.801	3.891	14	17	18	17	10	7	4	1	0	50.75	78.75	110.25	93.656	94.922	56.953	11.391	0	110	551.672	5.015	4.98	21.383	11.463	0	0	0	34.943	0	0	0	0	0	0	0	4	0	0	0	0	0	0	12	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	01101    0    0    0
syringaldehyde	0	0.168	104.042	34.293	1.491	60	226	69	190	7	7.86	1.66	1.831	0.02	30	4	19	46.53	36.615	0.27	941	2029	803	3389	12.838	38.026	238	3.051	34.25	20.81	194.667	0	1.332	281	12.095	398	1354	12.196	50.631	623	161.833	161.887	265.3	161.963	286.062	2.564	3.775	3.773	2.481	3.772	2.323	9.845	6.223	4.941	4.385	3.177	2.361	0.757	0.479	0.291	0.199	0.127	0.084	7.404	3.627	2.392	1.638	0.982	0.603	0.57	0.279	0.141	0.074	0.039	0.022	9.845	6.223	4.941	4.385	3.177	2.361	40.854	2.358	73.018	35.508	9.864	4.14	1.924	3.142	0.837	0.555	0.363	0.189	0.1	0.5	125	66	5.077	0.568	6.568	28	112	22	26	1.296	1.526	2.463	6.12	3.085	3.669	192.136	1456.488	1.922	4.193	2.438	1.493	24.553	0.522	0.745	1.643	1.491	34.293	0.33	3.033	0.312	2.729	62.758	0.603	1.795	0.571	3.414	78.532	0.755	1.109	0.714	3.414	78.532	0.755	1.109	0.714	3.414	78.532	0.755	1.109	0.714	3.414	78.532	0.755	1.109	0.714	2.351	1.792	25.976	25.986	44.152	25.999	47.864	1	0.998	-3.812	0.994	-4.778	0	0	0	0	0	3.246	0.25	54.077	4.16	3.543	0.273	52.323	4.025	3.542	0.272	52.438	4.034	3.542	0.272	52.44	4.034	3.481	0.268	55.645	4.28	3.542	0.272	52.444	4.034	3.473	0.267	56.027	4.31	17	22	25	28	22	14	5	0	0	58.5	95.25	159.75	175.219	146.813	50.625	0	0	159	748.656	4.709	6.649	25.281	13.413	0	0	0	42.438	0	0	0	0	0	0	0	0	0	0	0	0	0	0	26	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	01101    0    0    0
unknown	0		86.439	36.032	1.802	54	210	59	182	6	7.455	1.714	1.861	0.024	28	3	14	42.659	35.833	0.326	864	2012	754	3705	12.329	23.259	215	3.258	29.212	18.374	173	0	2.317	285.5	10.543	323	1081	11.237	46.933	519	155.786	155.806	238.782	155.991	264.321	2.201	3.037	3.036	2.139	3.033	1.964	8.975	5.736	4.813	3.531	2.552	1.779	0.748	0.478	0.321	0.208	0.142	0.089	6.227	3.341	2.258	1.43	0.827	0.503	0.519	0.278	0.151	0.084	0.046	0.025	8.975	5.736	4.813	3.531	2.552	1.779	37.628	2.383	61.325	33.863	8.808	3.922	2.372	2.879	0.835	0.553	0.307	0.147	0.076	1	140	73	6.083	1.264	7.111	29	82	24	15	1.528	2.292	2.735	5.817	1.959	3.549	180.52	1250.642	1.855	4.179	2.656	1.451	22.079	0.449	0.674	1.282	1.802	36.032	0.417	2.52	0.393	2.946	58.929	0.682	1.375	0.643	3.522	70.439	0.815	0.8	0.768	3.722	74.439	0.861	0.6	0.812	3.722	74.439	0.861	0.6	0.812	3.722	74.439	0.861	0.6	0.812	2.256	1.792	27.271	27.275	43.383	27.309	48.541	1.036	1.034	-3.738	1.026	-4.784	0	0	0	0	0	3.17	0.264	50.177	4.181	3.401	0.283	45.579	3.798	3.399	0.283	45.505	3.792	3.399	0.283	45.506	3.792	3.34	0.278	48.316	4.026	3.399	0.283	45.513	3.793	3.326	0.277	48.901	4.075	15	17	18	20	18	14	6	0	0	42.25	64.875	104.063	104.625	97.875	35.438	0	0	132	503.875	3.817	4.193	23.415	12.382	0	0	0	39.133	0	0	0	0	0	0	6	21	0	0	0	0	0	0	16	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	01101    0    0    0
unknown	0		86.439	34.787	1.739	60	254	67	216	7	7.86	1.66	1.831	0.02	30.5	4	17	47.767	40.308	0.308	1043	2485	911	4691	13.228	42.297	262	3.359	33.364	20.441	212.333	0	2.358	354	11.819	382	1284	13.423	57.124	617	174	174.038	274.271	174.19	299.96	2.3	3.438	3.437	2.358	3.435	2.186	9.845	6.147	5.304	4.208	2.714	1.832	0.757	0.473	0.312	0.21	0.136	0.083	6.89	3.477	2.296	1.499	0.837	0.492	0.53	0.267	0.135	0.075	0.042	0.022	9.845	6.147	5.304	4.208	2.714	1.832	40.474	2.426	70.555	39.512	9.516	3.895	2.181	2.851	0.802	0.573	0.333	0.14	0.067	1	153	80	6.154	1.243	7.87	31	121	25	22	1.508	2.295	2.76	6.064	3.239	3.668	215.292	1588.85	1.854	4.419	2.676	1.481	24.94	0.453	0.678	1.309	1.739	34.787	0.402	2.583	0.372	2.839	56.787	0.657	1.483	0.608	3.384	67.684	0.783	0.938	0.724	3.584	71.684	0.829	0.738	0.767	3.584	71.684	0.829	0.738	0.767	3.584	71.684	0.829	0.738	0.767	2.288	1.792	27.93	27.937	45.623	27.962	50.26	1.143	1.14	-4.252	1.134	-5.378	0	0	0	0	0	3.315	0.255	51.711	3.978	3.544	0.273	51.558	3.966	3.545	0.273	51.224	3.94	3.545	0.273	51.225	3.94	3.483	0.268	54.543	4.196	3.545	0.273	51.231	3.941	3.473	0.267	55.091	4.238	17	20	20	22	22	20	6	0	0	57.5	85.5	138.375	184.781	230.344	53.156	0	0	153	814.906	5.326	7.463	25.242	13.368	0	0	0	43.324	0	0	0	0	0	0	0	12	0	0	0	0	0	0	28	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	01101    0    0    0
unknown	0		104.042	38.983	1.695	64	258	71	224	7	8.553	1.68	1.842	0.014	32.5	4	18	53.654	47.286	0.311	1310	2922	1160	5252	14.355	50.675	331	3.637	36.921	22.123	273.667	0	2.701	482	12.838	463	1630	15.331	68.735	753	226.054	226.107	359.234	226.291	392.013	2.277	3.334	3.333	2.23	3.331	2.065	10.552	6.647	5.685	4.308	3.072	1.999	0.754	0.475	0.316	0.205	0.14	0.083	7.597	4.064	2.524	1.589	0.934	0.555	0.543	0.29	0.14	0.076	0.042	0.023	10.552	6.647	5.685	4.308	3.072	1.999	43.267	2.556	77.896	42.312	10.509	4.605	2.717	3.457	0.871	0.563	0.32	0.149	0.072	0.8	186	97	6.929	1.224	9.184	35	172	34	23	1.733	2.306	2.913	6.275	3.182	3.772	265.041	2077.087	1.835	4.517	2.821	1.505	28.042	0.429	0.651	1.214	1.695	38.983	0.375	2.829	0.351	2.761	63.513	0.61	1.762	0.571	3.621	83.287	0.801	0.902	0.749	3.795	87.287	0.839	0.728	0.785	3.795	87.287	0.839	0.728	0.785	3.795	87.287	0.839	0.728	0.785	2.292	1.792	33.98	33.988	55.276	34.017	60.634	1.143	1.14	-4.252	1.134	-5.378	0	0	0	0	0	3.379	0.241	65.397	4.671	3.674	0.262	57.647	4.118	3.666	0.262	57.645	4.118	3.666	0.262	57.647	4.118	3.624	0.259	60.327	4.309	3.666	0.262	57.651	4.118	3.616	0.258	60.817	4.344	18	21	22	24	24	22	10	6	0	58.5	89	142.875	191.531	240.469	78.469	53.156	0	175	922.25	5.27	8.426	27.242	14.336	0	0	0	47.935	0	0	0	0	0	0	0	12	0	0	0	0	0	0	28	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	01101    0    0    0
1-2-dichloro-4-5-dinitrobenzene	1	2.21	64	34.49	2.156	68	277.21	78	246.222	9	7.978	1.556	1.768	0.019	33.667	6	21	51.522	40.429	0.254	1112	2625.432	948	4662.705	13.663	127.405	283	3.11	38.967	23.129	233.5	0	1.469	337	13.545	467	1622	14.581	60.698	730	180.7	180.36	310.217	192.353	340.98	2.698	4.126	4.132	2.618	3.93	2.415	10.878	6.43	6.242	4.522	3.206	2.816	0.777	0.459	0.312	0.188	0.114	0.083	7.95	3.966	3.084	2.133	1.134	0.776	0.568	0.283	0.154	0.089	0.041	0.023	11.878	7.008	6.983	5.41	3.614	3.42	48.731	2.37	83.791	38.5	11.012	3.98	2.258	3.131	0.85	0.599	0.344	0.168	0.104	0.5	136	72	5.143	0.735	7.347	29	160	20	41	1.197	1.557	2.46	6.348	1.842	3.78	223.867	1796.512	1.842	4.528	2.432	1.519	27.533	0.533	0.758	1.715	2.156	34.49	0.539	1.844	0.491	2.75	44	0.688	1.25	0.626	2.75	44	0.688	1.25	0.626	2.75	44	0.688	1.25	0.626	2.75	44	0.688	1.25	0.626	2.75	44	0.688	1.25	0.626	2.386	1.792	26.688	26.638	47.056	28.495	52.308	2.58	2.605	-4.624	1.694	-5.593	0	0	0	0	0	3.392	0.242	55.322	3.952	3.683	0.263	58.611	4.186	3.696	0.264	57.395	4.1	3.697	0.264	57.372	4.098	3.637	0.26	61.533	4.395	3.687	0.263	58.166	4.155	3.622	0.259	62.117	4.437	20	24	28	34	26	14	4	4	0	59.25	97.875	167.063	172.125	136.688	45.563	68.344	0	182	815.906	4.483	7.148	26.935	14.402	0	0	0	46.629	0	0	0	0	0	0	3	16	0	0	0	18	0	0	20	0	0	0	44	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3	0	0	0	0	0	01101    0    0    0
1-2-dicyanobenzene	1	-0.34	53.303	19.303	1.379	44	150	49	139	5	6.356	1.765	1.888	0.042	21	2	12	31.332	23.4	0.302	484	1056	408	1735	9.889	9.695	117	2.6	22.6	14.953	94.167	0	1.436	121.5	8.5	217	713	7.404	27.298	326	81.81	81.81	85.301	81.825	86.267	2.34	3.311	3.311	3.208	3.311	3.18	7.397	4.881	3.621	3.115	2.359	1.562	0.74	0.488	0.302	0.208	0.147	0.104	5.204	2.775	1.769	1.168	0.678	0.363	0.52	0.277	0.147	0.078	0.042	0.024	7.397	4.881	3.621	3.115	2.359	1.562	29.99	2.144	47.344	25.216	6.33	2.666	1.15	1.687	0.832	0.534	0.344	0.182	0.077	0.667	80	42	4.2	0.64	3.68	17	64	14	9	1.261	1.522	2.203	5.333	2.322	3.294	99.12	623.945	0.971	4.321	2.246	1.396	16.453	0.552	0.77	1.781	1.379	19.303	0.362	2.429	0.314	1.842	25.793	0.484	1.965	0.419	2.522	35.303	0.662	1.286	0.574	2.807	39.303	0.737	1	0.639	2.807	39.303	0.737	1	0.639	2.807	39.303	0.737	1	0.639	2.247	1.792	16.848	16.848	17.49	16.851	17.669	0.286	0.286	-0.878	0.281	-1.2	0	0	0	0	0	2.937	0.294	34.304	3.43	3.114	0.311	34.728	3.473	3.123	0.312	34.35	3.435	3.123	0.312	34.35	3.435	3.121	0.312	34.471	3.447	3.123	0.312	34.351	3.435	3.12	0.312	34.501	3.45	12	15	16	15	8	5	2	1	0	48.75	79.875	119.813	91.125	98.719	45.563	68.344	0	94	604.688	6.433	5.758	19.57	10.499	0	0	0	30.514	0	0	0	0	0	0	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	01101    0    0    0
1-3-dinitrobenzene	1	0.89	64	30.49	1.906	56	262	62	226	7	7.167	1.636	1.817	0.028	29	4	15	41.681	32.833	0.29	792	2110	678	4273	11.962	35.398	197	2.985	30.017	18.785	162.5	0	2.011	232	10.829	323	1085	11.392	44.219	502	131.143	131.166	226.162	131.378	255.396	2.402	3.548	3.548	2.24	3.543	2.017	9.138	5.609	5.175	3.641	2.478	1.943	0.761	0.467	0.323	0.202	0.13	0.088	5.837	2.999	2.034	1.251	0.72	0.431	0.486	0.25	0.127	0.07	0.038	0.02	9.138	5.609	5.175	3.641	2.478	1.943	37.452	2.287	63.598	31.5	8.46	3.175	1.924	2.238	0.75	0.581	0.32	0.142	0.08	1	112	59	4.917	0.778	5.444	25	94	16	21	1.258	1.855	2.474	5.864	1.555	3.559	163.253	1155.305	1.585	4.418	2.443	1.46	21.824	0.504	0.728	1.539	1.906	30.49	0.476	2.094	0.434	2.25	36	0.563	1.75	0.512	2.625	42	0.656	1.375	0.598	3	48	0.75	1	0.683	3	48	0.75	1	0.683	3	48	0.75	1	0.683	2.288	1.792	22.523	22.527	39.967	22.565	45.533	1.286	1.283	-4.691	1.275	-5.978	0	0	0	0	0	3.214	0.268	43.446	3.62	3.415	0.285	45.667	3.806	3.425	0.285	44.955	3.746	3.425	0.285	44.956	3.746	3.368	0.281	48.091	4.008	3.425	0.285	44.963	3.747	3.356	0.28	48.712	4.059	16	18	19	22	17	12	4	0	0	47.25	73.125	119.813	116.438	121.5	45.563	0	0	132	582.688	4.414	5.082	23.242	12.42	0	0	0	38.895	0	0	0	0	0	0	4	20	0	0	0	0	0	0	24	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	01101    0    0    0
1-cyanonaphthalene	1	0.69	80.711	23.005	1.211	60	152	70	161	9	8.841	2	2.089	0.012	24.5	3	17	40.762	30.333	0.265	816	1430	779	2226	11.776	6.557	182	2.758	31.533	20.157	124	8.621	1.339	198.5	11.574	518	2415	4.155	25.321	1162	123.809	123.81	125.943	123.819	126.533	1.987	2.915	2.915	2.88	2.915	2.87	8.389	5.915	4.808	4.248	3.579	2.843	0.699	0.455	0.283	0.185	0.123	0.084	6.489	3.795	2.639	1.91	1.323	0.864	0.541	0.292	0.155	0.083	0.046	0.025	8.389	5.915	4.808	4.248	3.579	2.843	35.844	2.426	70.521	37.301	6.878	2.674	1.076	1.533	0.876	0.556	0.349	0.2	0.103	1	119	57	4.75	0.667	4.056	22	100	20	3	0.896	1.73	2.323	5.881	2.855	3.563	153.321	1070.418	0.918	4.538	2.372	1.463	16.967	0.425	0.598	1.37	1.211	23.005	0.285	3.037	0.253	1.845	35.059	0.434	2.403	0.386	2.713	51.549	0.639	1.535	0.567	3.537	67.201	0.833	0.711	0.74	3.932	74.711	0.926	0.316	0.822	4.037	76.711	0.95	0.211	0.844	2.365	3.555	21.182	21.182	21.54	21.184	21.64	0.143	0.143	-0.439	0.14	-0.6	0	0	0	0	0	3.241	0.27	49.79	4.149	3.422	0.285	48.294	4.025	3.425	0.285	48.174	4.015	3.425	0.285	48.174	4.015	3.423	0.285	48.292	4.024	3.425	0.285	48.175	4.015	3.422	0.285	48.323	4.027	17	23	29	34	27	25	21	18	6	76.5	145.125	258.188	303.75	432.844	546.75	691.98	345.99	228	3217.117	14.11	33.704	24.537	12.483	0	0	0	45.473	0	0	0	39.179	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	01101    0    0    0
2-3-4-5-tetrachloronitrobenzene	1	1.78	53.303	27.793	1.985	64	188.42	75	180.444	9	7.285	1.529	1.751	0.026	29.833	6	21	45.906	34.769	0.255	895	1660.864	751	2229.532	12.601	96.561	226	2.897	35.183	21.396	182	0	1.502	254	12.481	386	1272	12.37	50.152	599	135.608	134.941	217.203	156.727	225.599	2.701	4.372	4.389	2.971	3.895	2.886	10.171	5.947	5.698	4.732	3.125	2.138	0.782	0.457	0.3	0.197	0.12	0.076	8.877	4.434	3.618	3.022	1.554	0.862	0.683	0.341	0.19	0.126	0.06	0.031	12.171	7.102	7.069	6.913	4.429	3.073	50.284	2.25	75.942	47.638	11.012	3.98	2.056	3.372	1.023	0.608	0.372	0.168	0.083	0.5	119	63	4.846	0.651	6.059	26	114	18	38	1.084	1.549	2.367	6.131	3.547	3.675	184.603	1385.611	1.738	4.145	2.357	1.494	24.534	0.558	0.784	1.817	1.985	27.793	0.521	1.822	0.476	2.522	35.303	0.662	1.286	0.605	2.95	41.303	0.775	0.857	0.707	3.522	49.303	0.925	0.286	0.845	3.664	51.303	0.962	0.143	0.879	3.664	51.303	0.962	0.143	0.879	2.399	1.792	21.632	21.529	35.505	25.019	37.434	3.231	3.286	-2.211	1.476	-2.218	0	0	0	0	0	3.294	0.253	48.323	3.717	3.554	0.273	52.332	4.026	3.566	0.274	51.077	3.929	3.566	0.274	51.029	3.925	3.511	0.27	54.589	4.199	3.552	0.273	52.514	4.04	3.497	0.269	54.742	4.211	19	24	26	28	22	12	2	0	0	57.75	91.125	143.438	146.813	106.313	22.781	0	0	159	631.969	3.975	5.333	24.915	13.437	0	0	0	42.114	0	0	0	0	0	0	0	0	0	0	0	16	0	0	0	0	0	0	40	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	22	0	0	0	0	0	01101    0    0    0
2-3-4-5-tetrschlorophenol	1	2.712	48.106	22.596	1.738	54	116.42	63	120.444	8	6.186	1.535	1.755	0.045	24.333	5	17	35.44	25.455	0.264	569	857.753	465	938.864	10.543	37.47	140	2.545	27.317	17.531	108.333	0	0.952	140.5	10.1	260	809	8.61	32.914	395	81.618	81.058	118.19	99.124	114.239	2.625	4.382	4.406	3.27	3.755	3.37	8.594	5.037	4.768	4.197	2.531	1.523	0.781	0.458	0.298	0.21	0.127	0.076	8.06	4.069	3.361	2.825	1.352	0.702	0.733	0.37	0.21	0.141	0.068	0.035	10.594	6.191	6.138	6.449	3.733	2.263	43.499	2.074	58.822	39.013	9.413	3.369	1.732	2.883	1.11	0.61	0.378	0.157	0.068	0.667	89	47	4.273	0.529	4.314	20	60	11	26	0.832	1.322	2.107	5.643	2.732	3.438	115.905	790.047	1.349	3.641	2.203	1.436	18.944	0.6	0.822	2.005	1.738	22.596	0.47	1.962	0.435	2.47	32.106	0.667	1.231	0.617	2.931	38.106	0.792	0.769	0.733	3.547	46.106	0.958	0.154	0.887	3.7	48.106	1	0	0.925	3.7	48.106	1	0	0.925	2.365	1.792	15.458	15.356	22.645	18.771	22.011	2.838	2.894	-0.819	1.088	-0.424	0	0	0	0	0	3.092	0.281	35.728	3.248	3.274	0.298	40.509	3.683	3.28	0.298	39.854	3.623	3.281	0.298	39.804	3.619	3.238	0.294	42.337	3.849	3.263	0.297	41.219	3.747	3.236	0.294	42.129	3.83	16	20	20	20	14	4	0	0	0	48.75	73.125	109.688	96.188	30.375	0	0	0	116	411.625	3.548	3.333	21.063	11.511	0	0	0	33.733	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	16	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	22	0	0	0	0	0	01101    0    0    0
2-3-4-trichloronitrobenzene	1	1.51	53.303	29.038	2.074	58	180.815	67	170.333	8	6.879	1.565	1.774	0.032	27.5	5	18	40.93	30.833	0.269	742	1445.037	622	2009.938	11.713	49.608	185	2.803	30.833	19.256	148.5	0	1.568	204	11.148	321	1048	10.772	42.095	494	112.885	112.43	180.641	127.433	190.007	2.584	4.125	4.138	2.799	3.743	2.688	9.301	5.537	5.181	4.214	2.83	1.697	0.775	0.461	0.305	0.201	0.129	0.077	7.82	3.95	3.115	2.495	1.256	0.616	0.652	0.329	0.183	0.119	0.057	0.028	10.801	6.403	6.218	5.812	3.76	2.168	44.644	2.2	66.137	42.26	9.735	3.577	1.889	2.902	0.988	0.6	0.36	0.16	0.071	1	106	56	4.667	0.833	5.139	23	94	16	27	1.124	1.825	2.344	5.885	2.626	3.56	154.736	1088.65	1.888	4.075	2.323	1.464	21.715	0.555	0.779	1.795	2.074	29.038	0.545	1.733	0.497	2.7	37.793	0.709	1.108	0.647	3.182	44.548	0.836	0.625	0.763	3.664	51.303	0.962	0.143	0.879	3.664	51.303	0.962	0.143	0.879	3.664	51.303	0.962	0.143	0.879	2.359	1.792	19.509	19.434	31.966	22.032	34.098	2.584	2.625	-2.245	1.267	-2.411	0	0	0	0	0	3.191	0.266	42.626	3.552	3.414	0.285	46.186	3.849	3.426	0.285	45.193	3.766	3.426	0.285	45.159	3.763	3.374	0.281	48.092	4.008	3.414	0.284	46.232	3.853	3.361	0.28	48.279	4.023	17	21	22	22	18	9	2	0	0	51.75	79.875	119.813	121.5	83.531	22.781	0	0	135	538	3.985	4.544	23.077	12.455	0	0	0	38.248	0	0	0	0	0	0	0	0	0	0	0	12	0	0	0	0	0	0	30	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	10	0	0	0	0	0	01101    0    0    0
2-3-5-6-tetrachloronitrobenzene	1	1.82	53.303	27.793	1.985	64	188.42	75	180.444	9	7.285	1.529	1.751	0.026	29.833	6	21	45.68	34.154	0.248	879	1621.309	735	2171.853	12.532	94.382	222	2.846	35.35	21.466	180.667	0	1.406	243	12.533	390	1302	12.33	49.152	599	132.941	132.275	214.537	154.06	222.932	2.756	4.465	4.483	3.009	3.97	2.92	10.171	5.947	5.73	4.523	3.468	2.216	0.782	0.457	0.302	0.188	0.124	0.079	8.877	4.434	3.644	2.826	1.658	0.959	0.683	0.341	0.192	0.118	0.059	0.034	12.171	7.102	7.138	6.405	4.993	3.356	50.284	2.238	76.36	40.21	11.012	3.98	2.056	3.372	1.023	0.606	0.37	0.186	0.086	0.667	109	58	4.462	0.58	5.704	24	132	18	38	1.084	1.296	2.253	6.142	2.931	3.676	175.719	1363.631	1.738	4.145	2.263	1.497	24.447	0.574	0.797	1.914	1.985	27.793	0.521	1.822	0.476	2.522	35.303	0.662	1.286	0.605	2.807	39.303	0.737	1	0.673	3.093	43.303	0.812	0.714	0.742	3.093	43.303	0.812	0.714	0.742	3.093	43.303	0.812	0.714	0.742	2.407	1.792	21.17	21.067	34.965	24.57	36.879	3.231	3.286	-2.211	1.476	-2.218	0	0	0	0	0	3.289	0.253	47.983	3.691	3.556	0.274	52.46	4.035	3.569	0.275	51.176	3.937	3.569	0.275	51.127	3.933	3.515	0.27	54.634	4.203	3.553	0.273	52.626	4.048	3.5	0.269	54.781	4.214	19	24	28	28	18	12	4	0	0	57.75	95.625	143.438	126.563	106.313	45.563	0	0	159	639	4.019	5.412	24.913	13.447	0	0	0	42.114	0	0	0	0	0	0	0	0	0	0	0	14	0	0	0	0	0	0	36	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	24	0	0	0	0	0	01101    0    0    0
2-3-6-trimethylphenol	1	0.277	98.107	26.559	1.207	48	110	54	112	7	5.781	1.579	1.783	0.056	21	4	13	30.765	22	0.281	456	736	372	863	9.613	20.125	110	2.444	23.283	15.422	84	0	0.962	107.5	8.8	208	634	7.095	26.524	314	83.083	83.089	93.911	83.097	96.084	2.487	3.383	3.383	3.072	3.382	3.019	7.724	4.609	4.39	3.343	2.356	1.305	0.772	0.461	0.314	0.209	0.139	0.082	6.602	3.378	2.747	1.635	1.172	0.454	0.66	0.338	0.196	0.102	0.069	0.028	7.724	4.609	4.39	3.343	2.356	1.305	28.232	2.027	49.681	22.313	7.291	2.429	1.383	1.771	1.013	0.597	0.342	0.153	0.065	0.667	76	40	4	0.4	3.6	18	40	10	17	0.861	1.371	2.063	5.35	1.895	3.301	92.854	588.526	1.522	3.543	2.136	1.399	16.45	0.597	0.818	1.963	1.207	26.559	0.271	3.252	0.26	2.207	48.544	0.495	2.253	0.475	2.674	58.823	0.6	1.786	0.576	2.799	61.578	0.628	1.66	0.603	3.175	69.843	0.712	1.285	0.684	3.175	69.843	0.712	1.285	0.684	2.307	1.792	17.356	17.357	19.773	17.359	20.293	0.25	0.249	-0.953	0.248	-1.195	0	0	0	0	0	2.98	0.298	31.09	3.109	3.123	0.312	34.766	3.477	3.103	0.31	35.751	3.575	3.103	0.31	35.752	3.575	3.087	0.309	36.379	3.638	3.103	0.31	35.752	3.575	3.084	0.308	36.479	3.648	14	16	17	16	11	2	0	0	0	41.25	64.125	92.813	75.938	15.188	0	0	0	96	337.813	3.519	2.727	19.225	10.536	0	0	0	29.867	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	0	0	0	01101    0    0    0
2-3-dichloronitrobenzene	1	1.07	53.303	29.038	2.074	52	173.21	59	160.222	7	6.474	1.61	1.801	0.039	25.167	4	15	35.886	26.545	0.278	595	1221.654	497	1770.592	10.735	27.185	146	2.655	26.8	17.202	118	0	1.572	153	9.883	264	859	9.198	34.133	399	90.868	90.596	146.012	99.719	156.03	2.509	3.936	3.946	2.65	3.652	2.51	8.431	5.126	4.675	3.626	2.564	1.597	0.766	0.466	0.312	0.201	0.135	0.089	6.764	3.467	2.615	1.937	0.998	0.509	0.615	0.315	0.174	0.108	0.053	0.028	9.431	5.703	5.379	4.615	3.149	1.933	39.005	2.141	57.072	36.573	8.46	3.175	1.684	2.442	0.945	0.588	0.347	0.161	0.07	0.667	87	46	4.182	0.595	4.132	19	83	14	18	1.16	1.495	2.209	5.63	3.096	3.436	121.495	821.953	1.936	3.999	2.229	1.434	18.976	0.566	0.786	1.856	2.074	29.038	0.545	1.733	0.497	2.7	37.793	0.709	1.108	0.647	3.182	44.548	0.836	0.625	0.763	3.664	51.303	0.962	0.143	0.879	3.664	51.303	0.962	0.143	0.879	3.664	51.303	0.962	0.143	0.879	2.318	1.792	17.073	17.024	28.046	18.732	30.369	1.937	1.964	-2.278	1.057	-2.604	0	0	0	0	0	3.08	0.28	37.279	3.389	3.274	0.298	40.282	3.662	3.283	0.298	39.499	3.591	3.284	0.299	39.477	3.589	3.236	0.294	41.821	3.802	3.275	0.298	40.176	3.652	3.224	0.293	42.045	3.822	15	18	19	18	11	8	2	0	0	45.75	70.875	102.938	81	75.938	22.781	0	0	113	453.031	4.009	3.834	21.234	11.485	0	0	0	34.381	0	0	0	0	0	0	0	0	0	0	0	7	0	0	0	0	0	0	18	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3	0	0	0	0	0	01101    0    0    0
2-4-5-trichloro-1-3-dinitrobenzene	1	2.59	64	33.735	2.108	74	284.815	87	257.333	10	8.383	1.525	1.749	0.015	36	7	25	56.577	44.267	0.239	1293	2952.148	1101	5201.927	14.476	251.657	332	3.162	43.883	25.442	275.667	0	1.624	398.5	15.01	548	1909	16.202	69.39	859	208.538	207.974	357.144	227.211	388.194	2.838	4.415	4.425	2.812	4.117	2.624	11.749	6.858	6.66	5.057	4.096	2.643	0.783	0.457	0.303	0.181	0.12	0.073	9.006	4.456	3.531	2.643	1.617	0.906	0.6	0.297	0.161	0.094	0.048	0.025	13.249	7.724	7.698	6.405	5.408	3.499	54.471	2.402	94.948	56.25	12.291	4.385	2.246	3.593	0.891	0.605	0.364	0.189	0.092	0.5	143	76	5.067	0.622	7.618	32	184	24	54	1.161	1.566	2.47	6.56	3.64	3.881	259.334	2178.047	1.746	4.578	2.402	1.543	30.663	0.547	0.774	1.777	2.108	33.735	0.527	1.892	0.48	2.656	42.49	0.664	1.344	0.605	3.078	49.245	0.769	0.922	0.701	3.5	56	0.875	0.5	0.797	3.75	60	0.938	0.25	0.854	3.75	60	0.938	0.25	0.854	2.433	1.792	28.808	28.736	50.733	31.342	55.922	3.227	3.267	-4.59	1.904	-5.4	0	0	0	0	0	3.47	0.231	62.379	4.159	3.815	0.254	65.194	4.346	3.825	0.255	63.828	4.255	3.825	0.255	63.798	4.253	3.762	0.251	68.622	4.575	3.82	0.255	64.851	4.323	3.743	0.25	69.273	4.618	22	28	34	36	30	20	10	0	0	66.75	113.625	177.188	197.438	182.25	113.906	0	0	210	925.156	4.406	8.064	28.768	15.394	0	0	0	50.495	0	0	0	0	0	0	4	20	0	0	0	22	0	0	24	0	0	0	56	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	12	0	0	0	0	0	01101    0    0    0
2-4-5-trichloronitrobenzene	1	1.53	53.303	29.038	2.074	58	180.815	66	169.333	8	6.879	1.565	1.774	0.032	27.5	5	17	41.056	31.167	0.273	750	1452.148	630	2016.259	11.749	50.03	187	2.833	30.7	19.184	149.167	0	1.56	208.5	11.098	319	1035	10.803	42.667	494	114.218	113.763	181.974	128.766	191.34	2.551	4.063	4.076	2.773	3.698	2.663	9.301	5.52	5.311	3.946	2.817	1.974	0.775	0.46	0.312	0.197	0.128	0.082	7.82	3.944	3.196	2.211	1.262	0.795	0.652	0.329	0.188	0.111	0.057	0.033	10.801	6.386	6.423	5.166	3.78	2.791	44.543	2.211	65.776	42.26	9.735	3.577	2.086	2.902	0.986	0.599	0.346	0.16	0.082	1	108	57	4.75	0.792	5.528	23	98	16	27	1.124	1.855	2.37	5.881	2.689	3.559	156.407	1099.759	1.888	4.075	2.348	1.464	21.739	0.545	0.77	1.741	2.074	29.038	0.545	1.733	0.497	2.7	37.793	0.709	1.108	0.647	3.039	42.548	0.798	0.768	0.729	3.522	49.303	0.925	0.286	0.845	3.664	51.303	0.962	0.143	0.879	3.664	51.303	0.962	0.143	0.879	2.347	1.792	19.723	19.645	32.196	22.295	34.306	2.584	2.625	-2.245	1.267	-2.411	0	0	0	0	0	3.203	0.267	42.402	3.534	3.413	0.284	46.117	3.843	3.426	0.286	45.097	3.758	3.427	0.286	45.061	3.755	3.374	0.281	48.048	4.004	3.412	0.284	46.186	3.849	3.361	0.28	48.227	4.019	17	20	22	24	18	8	2	0	0	50.25	79.875	126.563	121.5	75.938	22.781	0	0	135	535.656	3.968	4.518	23.077	12.449	0	0	0	38.248	0	0	0	0	0	0	0	0	0	0	0	12	0	0	0	0	0	0	30	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	12	0	0	0	0	0	01101    0    0    0
2-4-5-trichlorophenol	1	2.097	48.106	23.086	1.776	48	108.815	54	109.333	7	5.781	1.579	1.783	0.056	22	4	13	30.765	22	0.281	456	717.037	372	809.592	9.613	20.125	110	2.444	23.283	15.422	84	0	0.962	107.5	8.8	208	634	7.095	26.524	314	65.613	65.236	93.006	77.433	90.882	2.487	4.073	4.091	3.097	3.575	3.161	7.724	4.609	4.39	3.343	2.356	1.305	0.772	0.461	0.314	0.209	0.139	0.082	7.004	3.579	2.942	1.984	1.134	0.61	0.7	0.358	0.21	0.124	0.067	0.038	9.224	5.475	5.503	4.612	3.288	1.907	37.758	2.027	49.681	33.347	8.139	2.964	1.768	2.412	1.074	0.597	0.342	0.153	0.065	0.667	76	40	4	0.4	3.6	18	40	10	17	0.861	1.371	2.063	5.35	1.895	3.301	92.854	588.526	1.522	3.543	2.136	1.399	16.45	0.597	0.818	1.963	1.776	23.086	0.48	1.925	0.444	2.661	34.596	0.719	1.039	0.665	3.181	41.351	0.86	0.52	0.795	3.7	48.106	1	0	0.925	3.7	48.106	1	0	0.925	3.7	48.106	1	0	0.925	2.307	1.792	13.644	13.567	19.58	16.131	19.222	2.191	2.233	-0.852	0.878	-0.617	0	0	0	0	0	2.98	0.298	31.09	3.109	3.123	0.312	34.766	3.477	3.129	0.313	34.341	3.434	3.13	0.313	34.305	3.43	3.089	0.309	36.316	3.632	3.112	0.311	35.356	3.536	3.087	0.309	36.178	3.618	14	16	17	16	11	2	0	0	0	41.25	64.125	92.813	75.938	15.188	0	0	0	96	337.813	3.519	2.727	19.225	10.536	0	0	0	29.867	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	11	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	12	0	0	0	0	0	01101    0    0    0
2-4-6-teichlorophenol	1	1.41	48.106	23.086	1.776	48	108.815	54	109.333	7	5.781	1.579	1.783	0.056	22	4	13	30.765	22	0.281	456	717.037	372	809.593	9.613	20.125	110	2.444	23.283	15.422	84	0	0.962	107.5	8.8	208	634	7.095	26.524	314	65.613	65.236	93.006	77.433	90.882	2.487	4.073	4.091	3.097	3.575	3.161	7.724	4.609	4.39	3.343	2.356	1.305	0.772	0.461	0.314	0.209	0.139	0.082	7.004	3.579	2.969	1.776	1.352	0.494	0.7	0.358	0.212	0.111	0.08	0.031	9.224	5.475	5.54	4.341	3.624	1.694	37.758	2.027	49.681	28.731	8.139	2.964	1.768	2.412	1.074	0.597	0.342	0.153	0.065	0.667	76	40	4	0.4	3.6	18	40	10	17	0.861	1.371	2.063	5.35	1.895	3.301	92.854	588.526	1.522	3.543	2.136	1.399	16.45	0.597	0.818	1.963	1.776	23.086	0.48	1.925	0.444	2.661	34.596	0.719	1.039	0.665	2.873	37.351	0.776	0.827	0.718	3.085	40.106	0.834	0.615	0.771	3.085	40.106	0.834	0.615	0.771	3.085	40.106	0.834	0.615	0.771	2.307	1.792	13.648	13.571	19.585	16.13	19.228	2.191	2.233	-0.852	0.878	-0.617	0	0	0	0	0	2.98	0.298	31.09	3.109	3.123	0.312	34.766	3.477	3.129	0.313	34.358	3.436	3.129	0.313	34.323	3.432	3.088	0.309	36.331	3.633	3.112	0.311	35.355	3.535	3.086	0.309	36.199	3.62	14	16	17	16	11	2	0	0	0	41.25	64.125	92.813	75.938	15.188	0	0	0	96	337.813	3.519	2.727	19.225	10.536	0	0	0	29.867	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	11	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	12	0	0	0	0	0	01101    0    0    0
2-4-6-tribromophenol	1	2.03	48.106	23.086	1.776	48	107.202	54	103.111	7	5.781	1.579	1.783	0.056	20.25	4	13	30.765	22	0.281	456	673.942	372	689.584	9.613	20.125	110	2.444	23.283	15.422	84	0	0.962	107.5	8.8	208	634	7.095	26.524	314	60.712	60.147	86.426	79.13	84.664	2.487	4.333	4.366	3.289	3.515	3.354	7.724	4.609	4.39	3.343	2.356	1.305	0.772	0.461	0.314	0.209	0.139	0.082	9.494	4.824	4.342	2.648	2.793	0.736	0.949	0.482	0.31	0.166	0.164	0.046	10.724	6.341	6.69	5.338	5.225	2.084	53.346	2.027	49.681	28.731	8.718	3.346	2.051	2.917	1.447	0.597	0.342	0.153	0.065	0.667	76	40	4	0.4	3.6	18	40	10	17	0.861	1.371	2.063	5.35	1.895	3.301	92.854	588.526	1.522	3.543	2.136	1.399	16.45	0.597	0.818	1.963	1.776	23.086	0.48	1.925	0.444	2.661	34.596	0.719	1.039	0.665	2.873	37.351	0.776	0.827	0.718	3.085	40.106	0.834	0.615	0.771	3.085	40.106	0.834	0.615	0.771	3.085	40.106	0.834	0.615	0.771	2.307	1.792	12.667	12.557	18.233	16.496	17.984	2.736	2.798	-0.121	0.689	0.074	0	0	0	0	0	2.98	0.298	31.09	3.109	3.123	0.312	34.766	3.477	3.133	0.313	33.884	3.388	3.133	0.313	33.829	3.383	3.092	0.309	35.953	3.595	3.109	0.311	35.479	3.548	3.088	0.309	35.831	3.583	14	16	17	16	11	2	0	0	0	41.25	64.125	92.813	75.938	15.188	0	0	0	96	337.813	3.519	2.727	19.225	10.536	0	0	0	29.867	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	11	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	12	0	0	01101    0    0    0
2-4-6-trichloronitrobenzene	1	1.43	53.303	29.038	2.074	58	180.815	66	169.333	8	6.879	1.565	1.774	0.032	27.5	5	17	40.862	30.667	0.267	738	1428.815	618	1984.259	11.695	49.8	184	2.788	30.85	19.252	148	0	1.482	201	11.148	322	1057	10.768	41.905	494	112.218	111.763	179.974	126.766	189.34	2.602	4.152	4.166	2.808	3.768	2.696	9.301	5.52	5.353	3.632	3.555	1.423	0.775	0.46	0.315	0.182	0.142	0.071	7.82	3.944	3.226	1.959	1.664	0.546	0.652	0.329	0.19	0.098	0.067	0.027	10.801	6.386	6.502	4.489	5.208	1.754	44.543	2.2	66.159	37.117	9.735	3.577	2.086	2.902	0.986	0.594	0.339	0.187	0.063	1	102	54	4.5	0.917	5.111	22	104	18	27	1.124	1.888	2.297	5.889	2.689	3.559	151.578	1083.654	1.888	4.075	2.226	1.466	21.674	0.56	0.783	1.832	2.074	29.038	0.545	1.733	0.497	2.7	37.793	0.709	1.108	0.647	2.896	40.548	0.761	0.911	0.695	3.093	43.303	0.812	0.714	0.742	3.093	43.303	0.812	0.714	0.742	3.093	43.303	0.812	0.714	0.742	2.358	1.792	19.393	19.316	31.809	21.938	33.925	2.584	2.625	-2.245	1.267	-2.411	0	0	0	0	0	3.189	0.266	42.533	3.544	3.414	0.284	46.267	3.856	3.425	0.285	45.264	3.772	3.425	0.285	45.229	3.769	3.375	0.281	48.134	4.011	3.412	0.284	46.31	3.859	3.362	0.28	48.315	4.026	17	20	25	20	19	6	4	0	0	50.25	86.625	113.063	126.563	60.75	45.563	0	0	135	541.563	4.012	4.584	23.076	12.459	0	0	0	38.248	0	0	0	0	0	0	0	0	0	0	0	11	0	0	0	0	0	0	28	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	12	0	0	0	0	0	01101    0    0    0
2-4-6-trimethylphenol	1	0.281	98.107	26.559	1.207	48	110	54	112	7	5.781	1.579	1.783	0.056	21	4	13	30.765	22	0.281	456	736	372	863	9.613	20.125	110	2.444	23.283	15.422	84	0	0.962	107.5	8.8	208	634	7.095	26.524	314	83.083	83.089	93.911	83.097	96.084	2.487	3.383	3.383	3.072	3.382	3.019	7.724	4.609	4.39	3.343	2.356	1.305	0.772	0.461	0.314	0.209	0.139	0.082	6.602	3.378	2.747	1.635	1.172	0.454	0.66	0.338	0.196	0.102	0.069	0.028	7.724	4.609	4.39	3.343	2.356	1.305	28.232	2.027	49.681	22.313	7.291	2.429	1.383	1.771	1.013	0.597	0.342	0.153	0.065	0.667	76	40	4	0.4	3.6	18	40	10	17	0.861	1.371	2.063	5.35	1.895	3.301	92.854	588.526	1.522	3.543	2.136	1.399	16.45	0.597	0.818	1.963	1.207	26.559	0.271	3.252	0.26	2.207	48.544	0.495	2.253	0.475	2.674	58.823	0.6	1.786	0.576	2.799	61.578	0.628	1.66	0.603	3.175	69.843	0.712	1.285	0.684	3.175	69.843	0.712	1.285	0.684	2.307	1.792	17.356	17.357	19.773	17.359	20.293	0.25	0.249	-0.953	0.248	-1.195	0	0	0	0	0	2.98	0.298	31.09	3.109	3.123	0.312	34.766	3.477	3.103	0.31	35.751	3.575	3.103	0.31	35.752	3.575	3.087	0.309	36.379	3.638	3.103	0.31	35.752	3.575	3.084	0.308	36.479	3.648	14	16	17	16	11	2	0	0	0	41.25	64.125	92.813	75.938	15.188	0	0	0	96	337.813	3.519	2.727	19.225	10.536	0	0	0	29.867	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	0	0	0	01101    0    0    0
2-4-6-trinitrophenol	1	-0.155	80.711	36.04	1.897	78	398	90	340	10	9.077	1.548	1.763	0.011	40.5	7	25	62.598	51	0.242	1582	4530	1366	10415	15.536	333.218	408	3.4	47.717	27.114	343.333	0	1.526	522	16.033	642	2299	18.464	82.238	1022	274.107	274.165	490.321	274.628	554.791	2.796	4.102	4.102	2.499	4.095	2.243	12.456	7.341	7.15	5.156	3.845	2.874	0.778	0.459	0.311	0.184	0.117	0.072	7.393	3.645	2.604	1.659	0.974	0.594	0.462	0.228	0.113	0.059	0.03	0.015	12.456	7.341	7.15	5.156	3.845	2.874	50.32	2.527	102.804	50.489	11.968	4.18	2.299	3.126	0.683	0.6	0.343	0.167	0.097	0.5	158	84	5.25	0.656	9.125	38	208	26	59	1.225	1.505	2.555	6.745	2.875	3.972	306.633	2751.757	1.677	4.922	2.45	1.563	34.023	0.517	0.743	1.633	1.897	36.04	0.447	2.351	0.408	2.721	51.691	0.64	1.527	0.586	2.866	54.446	0.675	1.382	0.617	3.011	57.201	0.709	1.237	0.648	3.301	62.711	0.777	0.947	0.711	3.301	62.711	0.777	0.947	0.711	2.411	1.792	35.413	35.42	64.98	35.482	74.034	2.179	2.174	-7.989	2.16	-10.162	0	0	0	0	0	3.56	0.223	71.193	4.45	3.937	0.246	71.663	4.479	3.947	0.247	70.703	4.419	3.947	0.247	70.706	4.419	3.885	0.243	76.218	4.764	3.947	0.247	70.719	4.42	3.873	0.242	77.2	4.825	23	28	33	40	39	26	16	0	0	68.25	113.625	194.063	248.063	243	182.25	0	0	237	1128.5	4.762	10.052	30.791	16.362	0	0	0	55.01	0	0	0	0	0	0	12	71	0	0	0	0	0	0	100	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	01101    0    0    0
2-4-dibromophenol	1	1.398	48.106	22.596	1.738	42	100.134	46	95.074	6	5.375	1.636	1.817	0.068	18.5	3	10	26.215	18.667	0.302	357	572.06	291	627.602	8.654	11.269	84	2.333	19.533	13.401	62.667	0	1.06	80	7.567	162	481	5.636	20.895	243	48.743	48.41	67.189	59.661	66.789	2.346	3.93	3.952	3.066	3.35	3.089	6.853	4.198	3.873	2.86	1.817	1.332	0.761	0.466	0.323	0.22	0.14	0.095	7.607	3.926	3.366	2.038	1.528	0.661	0.845	0.436	0.28	0.157	0.118	0.047	8.853	5.353	5.431	4.189	3.16	2.041	42.511	1.975	41.235	27.765	7.252	2.818	1.779	2.27	1.309	0.585	0.322	0.135	0.071	0.667	67	35	3.889	0.593	2.889	15	33	9	10	0.881	1.53	2.037	5.021	2.725	3.149	73.349	421.796	1.585	3.434	2.138	1.354	14.143	0.597	0.819	1.921	1.738	22.596	0.47	1.962	0.435	2.661	34.596	0.719	1.039	0.665	3.181	41.351	0.86	0.52	0.795	3.7	48.106	1	0	0.925	3.7	48.106	1	0	0.925	3.7	48.106	1	0	0.925	2.246	1.792	11.295	11.223	15.77	13.813	15.774	1.907	1.949	-0.399	0.542	-0.349	0	0	0	0	0	2.863	0.318	26.535	2.948	2.964	0.329	29.318	3.258	2.969	0.33	28.841	3.205	2.97	0.33	28.806	3.201	2.932	0.326	30.369	3.374	2.951	0.328	29.864	3.318	2.928	0.325	30.314	3.368	12	13	13	14	7	1	0	0	0	35.25	52.875	82.688	50.625	7.594	0	0	0	78	272.531	3.494	2.193	17.382	9.566	0	0	0	26	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4	0	0	01101    0    0    0
2-4-dichloro-6-nitrophenol	1	1.745	58.603	31.584	2.106	58	205.21	66	186.222	8	6.879	1.565	1.774	0.032	28.167	5	17	40.874	30.667	0.266	738	1596.765	618	2504.531	11.687	49.356	184	2.788	30.817	19.231	148.667	0	1.513	200	11.133	322	1055	10.76	41.762	494	116.586	116.293	190.828	126.34	204.599	2.596	4.015	4.023	2.67	3.77	2.52	9.301	5.52	5.321	3.878	2.926	2.075	0.775	0.46	0.313	0.194	0.127	0.086	7.133	3.601	2.856	1.711	1.174	0.609	0.594	0.3	0.168	0.086	0.051	0.025	10.301	6.097	6.1	4.494	3.632	2.624	41.945	2.202	66.06	41.479	9.413	3.369	1.938	2.642	0.9	0.597	0.343	0.17	0.087	0.667	100	53	4.417	0.583	5.111	22	104	16	27	1.124	1.325	2.26	5.893	2.855	3.561	149.18	1084.235	1.888	4.075	2.278	1.466	21.665	0.558	0.781	1.818	2.106	31.584	0.539	1.801	0.496	3.24	48.603	0.829	0.667	0.763	3.507	52.603	0.898	0.4	0.826	3.774	56.603	0.966	0.133	0.888	3.774	56.603	0.966	0.133	0.888	3.774	56.603	0.966	0.133	0.888	2.353	1.792	20.093	20.043	33.655	21.827	36.482	2.187	2.213	-3.231	1.305	-3.798	0	0	0	0	0	3.193	0.266	42.603	3.55	3.416	0.285	46.156	3.846	3.426	0.285	45.461	3.788	3.426	0.285	45.439	3.787	3.373	0.281	48.474	4.04	3.415	0.285	46.18	3.848	3.361	0.28	48.774	4.064	17	20	23	24	15	10	2	0	0	50.25	82.125	126.563	106.313	91.125	22.781	0	0	135	537.906	3.984	4.543	23.077	12.457	0	0	0	38.248	0	0	0	0	0	0	0	3	0	0	0	8	0	0	8	0	0	0	28	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4	0	0	0	0	0	01101    0    0    0
2-4-difluorophenol	1	0.604	48.106	22.596	1.738	42	198	46	149	6	5.375	1.636	1.817	0.068	22	3	10	26.215	18.667	0.302	357	980	291	1794	8.654	11.269	84	2.333	19.533	13.401	62.667	0	1.06	80	7.567	162	481	5.636	20.895	243	56.667	56.119	94.654	56.996	108.113	2.346	3.487	3.514	2.32	3.472	2.08	6.853	4.198	3.873	2.86	1.817	1.332	0.761	0.466	0.323	0.22	0.14	0.095	4.435	2.34	1.596	0.91	0.481	0.276	0.493	0.26	0.133	0.07	0.037	0.02	5.853	3.621	3.131	2.056	1.248	1.118	27.5	1.975	41.235	27.765	6.176	2.115	1.239	1.451	0.78	0.585	0.322	0.135	0.071	0.667	67	35	3.889	0.593	2.889	15	33	9	10	0.881	1.53	2.037	5.021	2.725	3.149	73.349	421.796	1.585	3.434	2.138	1.354	14.143	0.597	0.819	1.921	1.738	22.596	0.47	1.962	0.435	2.661	34.596	0.719	1.039	0.665	3.181	41.351	0.86	0.52	0.795	3.7	48.106	1	0	0.925	3.7	48.106	1	0	0.925	3.7	48.106	1	0	0.925	2.246	1.792	13.098	12.969	22.371	13.176	25.73	0.917	0.985	-3.832	0.875	-5.514	0	0	0	0	0	2.863	0.318	26.535	2.948	2.964	0.329	29.318	3.258	2.957	0.329	29.614	3.29	2.958	0.329	29.565	3.285	2.905	0.323	31.632	3.515	2.956	0.328	29.642	3.294	2.894	0.322	31.987	3.554	12	13	13	14	7	1	0	0	0	35.25	52.875	82.688	50.625	7.594	0	0	0	78	272.531	3.494	2.193	17.382	9.566	0	0	0	26	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4	0	0	0	0	0	0	0	0	0	01101    0    0    0
2-5-dichlorophenol	1	1.125	48.106	22.596	1.738	42	101.21	46	99.222	6	5.375	1.636	1.817	0.068	19.667	3	10	26.215	18.667	0.302	357	592.765	291	696.913	8.654	11.269	84	2.333	19.533	13.401	62.667	0	1.06	80	7.567	162	481	5.636	20.895	243	51.647	51.426	71.088	58.655	70.474	2.346	3.747	3.76	2.924	3.395	2.949	6.853	4.198	3.873	2.86	1.817	1.332	0.761	0.466	0.323	0.22	0.14	0.095	5.947	3.096	2.439	1.463	0.77	0.581	0.661	0.344	0.203	0.113	0.059	0.041	7.853	4.776	4.652	3.551	2.237	1.913	32.118	1.975	41.235	27.765	6.867	2.56	1.578	1.953	1.032	0.585	0.322	0.135	0.071	0.667	67	35	3.889	0.593	2.889	15	33	9	10	0.881	1.53	2.037	5.021	2.725	3.149	73.349	421.796	1.585	3.434	2.138	1.354	14.143	0.597	0.819	1.921	1.738	22.596	0.47	1.962	0.435	2.661	34.596	0.719	1.039	0.665	3.027	39.351	0.818	0.673	0.757	3.547	46.106	0.958	0.154	0.887	3.7	48.106	1	0	0.925	3.7	48.106	1	0	0.925	2.246	1.792	11.913	11.863	16.621	13.574	16.539	1.544	1.572	-0.886	0.668	-0.809	0	0	0	0	0	2.863	0.318	26.535	2.948	2.964	0.329	29.318	3.258	2.968	0.33	29.117	3.235	2.969	0.33	29.093	3.233	2.931	0.326	30.601	3.4	2.953	0.328	29.784	3.309	2.929	0.325	30.532	3.392	12	13	13	14	7	1	0	0	0	35.25	52.875	82.688	50.625	7.594	0	0	0	78	272.531	3.494	2.193	17.382	9.566	0	0	0	26	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5	0	0	0	0	0	01101    0    0    0
2-5-dimethylphenol	1	0.081	80.711	23.491	1.236	42	102	46	101	6	5.375	1.636	1.817	0.068	19	3	10	26.215	18.667	0.302	357	604	291	730	8.654	11.269	84	2.333	19.533	13.401	62.667	0	1.06	80	7.567	162	481	5.636	20.895	243	62	62.005	71.625	62.012	73.556	2.346	3.254	3.253	2.906	3.253	2.848	6.853	4.198	3.873	2.86	1.817	1.332	0.761	0.466	0.323	0.22	0.14	0.095	5.679	2.962	2.29	1.365	0.719	0.513	0.631	0.329	0.191	0.105	0.055	0.037	6.853	4.198	3.873	2.86	1.817	1.332	25.768	1.975	41.235	22.496	6.304	2.195	1.299	1.538	0.987	0.585	0.322	0.135	0.071	0.667	67	35	3.889	0.593	2.889	15	33	9	10	0.881	1.53	2.037	5.021	2.725	3.149	73.349	421.796	1.585	3.434	2.138	1.354	14.143	0.597	0.819	1.921	1.236	23.491	0.291	3.012	0.277	2.286	43.426	0.538	1.962	0.513	2.971	56.446	0.699	1.277	0.666	3.326	63.201	0.783	0.922	0.746	3.747	71.201	0.882	0.501	0.84	3.747	71.201	0.882	0.501	0.84	2.246	1.792	14.393	14.394	16.747	14.396	17.249	0.25	0.249	-0.953	0.248	-1.195	0	0	0	0	0	2.863	0.318	26.535	2.948	2.964	0.329	29.318	3.258	2.945	0.327	30.052	3.339	2.945	0.327	30.053	3.339	2.93	0.326	30.634	3.404	2.945	0.327	30.053	3.339	2.926	0.325	30.721	3.413	12	13	13	14	7	1	0	0	0	35.25	52.875	82.688	50.625	7.594	0	0	0	78	272.531	3.494	2.193	17.382	9.566	0	0	0	26	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	0	0	0	01101    0    0    0
2-5-dinitrophenol	1	0.95	69.487	32.367	1.904	62	294	70	253	8	7.573	1.592	1.791	0.023	32	5	18	46.967	37.846	0.285	977	2672	839	5706	12.962	66	246	3.154	34.138	20.848	198.333	0	1.959	308	12.1	384	1279	13.029	54.086	611	165	165.033	283.73	165.277	318.693	2.465	3.628	3.628	2.299	3.623	2.079	10.008	6.02	5.702	4.075	3.057	1.929	0.77	0.463	0.317	0.194	0.133	0.08	6.207	3.139	2.187	1.367	0.78	0.43	0.477	0.241	0.122	0.065	0.034	0.018	10.008	6.02	5.702	4.075	3.057	1.929	40.493	2.346	72.858	43.961	9.413	3.369	1.916	2.439	0.724	0.592	0.334	0.154	0.072	0.75	135	71	5.462	1.112	6.911	29	115	20	30	1.23	1.95	2.604	6.091	3.085	3.67	203.084	1498.358	1.826	4.475	2.523	1.486	24.775	0.496	0.722	1.503	1.904	32.367	0.466	2.183	0.427	2.822	47.977	0.69	1.265	0.633	3.102	52.732	0.759	0.986	0.696	3.499	59.487	0.856	0.588	0.785	3.852	65.487	0.942	0.235	0.864	3.852	65.487	0.942	0.235	0.864	2.334	1.792	26.32	26.325	46.461	26.365	52.584	1.536	1.532	-5.644	1.523	-7.173	0	0	0	0	0	3.306	0.254	49.705	3.823	3.547	0.273	51.92	3.994	3.555	0.273	51.34	3.949	3.555	0.273	51.342	3.949	3.498	0.269	55.052	4.235	3.555	0.273	51.35	3.95	3.486	0.268	55.725	4.287	18	21	23	24	23	19	2	0	0	53.25	84.375	129.938	151.875	174.656	22.781	0	0	156	680.875	4.365	5.918	25.09	13.396	0	0	0	42.762	0	0	0	0	0	0	5	31	0	0	0	0	0	0	46	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	01101    0    0    0
2-6-dibromo-4-nitrophenol	1	1.356	58.603	31.584	2.106	58	204.134	66	182.074	8	6.879	1.565	1.774	0.032	27	5	17	41.126	31.333	0.274	754	1614.801	634	2542.529	11.765	49.719	188	2.848	30.65	19.162	150	0	1.623	211	11.081	318	1025	10.8	42.762	494	115.26	114.814	188.133	130.39	202.199	2.533	4.034	4.047	2.701	3.651	2.548	9.301	5.52	5.289	4.087	2.586	1.982	0.775	0.46	0.311	0.204	0.123	0.083	8.794	4.431	3.724	2.421	1.82	0.789	0.733	0.369	0.219	0.121	0.087	0.033	11.301	6.674	6.772	5.61	4.041	2.876	52.338	2.214	65.642	36.679	9.8	3.619	2.116	2.956	1.108	0.601	0.347	0.148	0.082	0.5	110	58	4.833	0.694	5.556	24	88	16	27	1.124	1.555	2.382	5.878	2.585	3.56	157.231	1105.143	1.888	4.075	2.371	1.463	21.765	0.54	0.765	1.705	2.106	31.584	0.539	1.801	0.496	3.24	48.603	0.829	0.667	0.763	3.24	48.603	0.829	0.667	0.763	3.24	48.603	0.829	0.667	0.763	3.24	48.603	0.829	0.667	0.763	3.24	48.603	0.829	0.667	0.763	2.343	1.792	20.001	19.933	33.474	22.553	36.436	2.55	2.59	-2.744	1.18	-3.338	0	0	0	0	0	3.202	0.267	42.816	3.568	3.415	0.285	46.006	3.834	3.419	0.285	45.131	3.761	3.419	0.285	45.105	3.759	3.365	0.28	48.285	4.024	3.413	0.284	46.14	3.845	3.35	0.279	48.654	4.054	17	20	21	24	19	10	0	0	0	50.25	77.625	126.563	126.563	91.125	0	0	0	135	530.875	3.932	4.464	23.078	12.445	0	0	0	38.248	0	0	0	0	0	0	0	5	0	0	0	0	8	0	12	0	0	0	0	26	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4	0	0	01101    0    0    0
2-6-dichloro-4-fluorophenol	1	0.804	48.106	25.841	1.988	48	157.21	54	134.222	7	5.781	1.579	1.783	0.056	23.167	4	13	30.765	22	0.281	456	939.654	372	1352.309	9.613	20.125	110	2.444	23.283	15.422	84	0	0.962	107.5	8.8	208	634	7.095	26.524	314	68.436	67.876	106.261	76.499	112.054	2.487	3.945	3.97	2.789	3.609	2.684	7.724	4.609	4.39	3.343	2.356	1.305	0.772	0.461	0.314	0.209	0.139	0.082	6.248	3.201	2.532	1.558	0.995	0.39	0.625	0.32	0.181	0.097	0.059	0.024	7.724	4.609	4.315	3.634	2.155	1.05	35.449	2.027	49.681	28.731	7.792	2.741	1.606	2.136	0.96	0.597	0.342	0.153	0.065	0.667	76	40	4	0.4	3.6	18	40	10	17	0.861	1.371	2.063	5.35	1.895	3.301	92.854	588.526	1.522	3.543	2.136	1.399	16.45	0.597	0.818	1.963	1.988	25.841	0.537	1.713	0.497	3.085	40.106	0.834	0.615	0.771	3.085	40.106	0.834	0.615	0.771	3.085	40.106	0.834	0.615	0.771	3.085	40.106	0.834	0.615	0.771	3.085	40.106	0.834	0.615	0.771	2.307	1.792	14.268	14.149	22.644	15.925	24.197	1.877	1.94	-2.325	0.982	-2.969	0	0	0	0	0	2.98	0.298	31.09	3.109	3.123	0.312	34.766	3.477	3.122	0.312	34.642	3.464	3.122	0.312	34.592	3.459	3.069	0.307	36.948	3.695	3.114	0.311	35.281	3.528	3.057	0.306	37.124	3.712	14	16	17	16	11	2	0	0	0	41.25	64.125	92.813	75.938	15.188	0	0	0	96	337.813	3.519	2.727	19.225	10.536	0	0	0	29.867	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5	6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8	0	0	4	0	0	0	0	0	01101    0    0    0
2-6-dimethoxyphenol	1	-0.598	92.239	30.264	1.441	50	174	57	154	6	6.762	1.692	1.849	0.034	25	3	15	36.15	27.273	0.287	609	1214	513	1776	10.849	17	150	2.727	26.467	16.979	121.333	0	1.541	162	9.74	270	892	8.893	33.883	411	105.5	105.541	184.905	105.599	200.838	2.446	3.506	3.504	2.154	3.503	2.002	8.268	5.291	4.127	3.686	2.705	1.62	0.752	0.481	0.295	0.205	0.142	0.09	6.496	3.192	2.011	1.402	0.832	0.44	0.591	0.29	0.144	0.078	0.044	0.024	8.268	5.291	4.127	3.686	2.705	1.62	34.555	2.193	56.027	26.724	8.203	3.482	1.57	2.596	0.871	0.553	0.361	0.181	0.075	1	97	51	4.636	0.76	4.116	20	80	17	14	1.273	1.823	2.305	5.62	2.732	3.431	126.795	843.051	1.981	3.755	2.325	1.433	19	0.547	0.768	1.754	1.441	30.264	0.328	2.951	0.314	2.39	50.2	0.544	2.002	0.521	3.046	63.974	0.694	1.346	0.664	3.178	66.729	0.723	1.215	0.693	3.178	66.729	0.723	1.215	0.693	3.178	66.729	0.723	1.215	0.693	2.303	1.792	20.026	20.034	36.355	20.046	39.673	0.75	0.748	-2.859	0.745	-3.584	0	0	0	0	0	3.048	0.277	39.968	3.633	3.265	0.297	40.351	3.668	3.259	0.296	40.686	3.699	3.259	0.296	40.688	3.699	3.204	0.291	43.06	3.915	3.259	0.296	40.691	3.699	3.198	0.291	43.324	3.939	14	18	19	18	12	8	3	0	0	42.75	64.875	93.938	73.125	55.688	20.25	0	0	114	400.125	3.51	3.226	21.417	11.472	0	0	0	34.381	0	0	0	0	0	0	0	0	0	0	0	0	0	0	10	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	01101    0    0    0
2-amino-4-chloro-5-nitrophenol	1	1.174	69.487	35.613	2.095	58	213.605	66	195.111	8	6.879	1.565	1.774	0.032	28.333	5	17	41.056	31.167	0.273	750	1727.827	630	2990.555	11.749	50.03	187	2.833	30.7	19.184	149.167	0	1.56	208.5	11.098	319	1035	10.803	42.667	494	124.132	123.996	198.027	129.105	215.318	2.551	3.812	3.816	2.585	3.691	2.41	9.301	5.52	5.311	3.946	2.817	1.974	0.775	0.46	0.312	0.197	0.128	0.082	6.577	3.323	2.527	1.596	0.947	0.514	0.548	0.277	0.149	0.08	0.043	0.021	9.801	5.808	5.682	4.278	3.263	2.198	39.059	2.211	65.776	39.443	9.091	3.164	1.795	2.397	0.831	0.599	0.346	0.16	0.082	1	108	57	4.75	0.792	5.528	23	98	16	27	1.124	1.855	2.37	5.881	2.689	3.559	156.407	1099.759	1.888	4.075	2.348	1.464	21.739	0.545	0.77	1.741	2.095	35.613	0.513	1.993	0.477	3.499	59.487	0.856	0.588	0.797	3.735	63.487	0.914	0.353	0.85	3.852	65.487	0.942	0.235	0.877	3.852	65.487	0.942	0.235	0.877	3.852	65.487	0.942	0.235	0.877	2.347	1.792	21.531	21.51	35.035	22.363	38.448	1.683	1.695	-3.704	1.236	-4.591	0	0	0	0	0	3.203	0.267	42.402	3.534	3.413	0.284	46.117	3.843	3.413	0.284	45.902	3.825	3.412	0.284	45.894	3.824	3.366	0.281	48.691	4.058	3.411	0.284	46.214	3.851	3.355	0.28	49.098	4.091	17	20	22	24	18	8	2	0	0	50.25	79.875	126.563	121.5	75.938	22.781	0	0	135	535.656	3.968	4.518	23.077	12.449	0	0	0	38.248	0	0	0	0	0	0	5	19	0	0	0	7	0	0	10	0	0	0	13	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
2-amino-4-chlorophenol	1	0.775	58.603	27.584	1.839	42	109.605	46	108.111	6	5.375	1.636	1.817	0.068	19.833	3	10	26.215	18.667	0.302	357	654.272	291	858	8.654	11.269	84	2.333	19.533	13.401	62.667	0	1.06	80	7.567	162	481	5.636	20.895	243	55.681	55.573	74.87	59.212	76.815	2.346	3.535	3.54	2.806	3.37	2.752	6.853	4.198	3.873	2.86	1.817	1.332	0.761	0.466	0.323	0.22	0.14	0.095	5.391	2.817	2.14	1.225	0.706	0.41	0.599	0.313	0.178	0.094	0.054	0.029	7.353	4.487	4.281	3.123	2.086	1.579	29.232	1.975	41.235	25.856	6.547	2.35	1.417	1.71	0.939	0.585	0.322	0.135	0.071	0.667	67	35	3.889	0.593	2.889	15	33	9	10	0.881	1.53	2.037	5.021	2.725	3.149	73.349	421.796	1.585	3.434	2.138	1.354	14.143	0.597	0.819	1.921	1.839	27.584	0.471	2.068	0.441	3.14	47.094	0.804	0.767	0.753	3.457	51.848	0.885	0.45	0.829	3.774	56.603	0.966	0.133	0.905	3.774	56.603	0.966	0.133	0.905	3.774	56.603	0.966	0.133	0.905	2.246	1.792	12.866	12.841	17.538	13.702	18.056	1.04	1.053	-1.359	0.599	-1.602	0	0	0	0	0	2.863	0.318	26.535	2.948	2.964	0.329	29.318	3.258	2.959	0.329	29.513	3.279	2.96	0.329	29.503	3.278	2.925	0.325	30.822	3.425	2.952	0.328	29.827	3.314	2.922	0.325	30.896	3.433	12	13	13	14	7	1	0	0	0	35.25	52.875	82.688	50.625	7.594	0	0	0	78	272.531	3.494	2.193	17.382	9.566	0	0	0	26	0	0	0	0	0	0	0	3	0	0	0	4	0	0	0	0	0	0	5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
2-amino-4-nitrophenol	1	0.475	69.487	31.712	1.865	52	206	58	185	7	6.474	1.61	1.801	0.039	26	4	14	36.316	27.636	0.294	619	1520	521	2798	10.871	26.665	152	2.764	26.5	17.061	120	0	1.696	168.5	9.781	258	816	9.269	35.705	399	103.881	103.899	164.605	104.027	181.828	2.396	3.491	3.49	2.382	3.486	2.189	8.431	5.109	4.772	3.582	2.195	1.744	0.766	0.464	0.318	0.211	0.129	0.087	5.52	2.839	2	1.222	0.655	0.392	0.502	0.258	0.133	0.072	0.039	0.02	8.431	5.109	4.772	3.582	2.195	1.744	33.419	2.168	56.294	33.632	7.817	2.757	1.591	1.959	0.774	0.591	0.332	0.135	0.078	1	99	52	4.727	0.843	4.81	21	73	14	18	1.16	1.868	2.371	5.606	2.845	3.434	130.405	852.049	1.936	3.999	2.366	1.428	19.126	0.531	0.757	1.648	1.865	31.712	0.456	2.222	0.425	3.175	53.977	0.777	0.912	0.723	3.572	60.732	0.874	0.515	0.813	3.852	65.487	0.942	0.235	0.877	3.852	65.487	0.942	0.235	0.877	3.852	65.487	0.942	0.235	0.877	2.292	1.792	19.596	19.599	31.751	19.624	35.325	1.036	1.034	-3.738	1.026	-4.784	0	0	0	0	0	3.104	0.282	37.111	3.374	3.269	0.297	40.066	3.642	3.269	0.297	40.024	3.639	3.269	0.297	40.025	3.639	3.223	0.293	42.356	3.851	3.269	0.297	40.031	3.639	3.213	0.292	42.775	3.889	15	17	17	20	15	7	0	0	0	44.25	66.375	109.688	101.25	68.344	0	0	0	113	443.656	3.926	3.728	21.235	11.461	0	0	0	34.381	0	0	0	0	0	0	4	18	0	0	0	0	0	0	12	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	01101    0    0    0
2-aminophenol	1	0.939	58.603	23.442	1.563	36	102	39	99	5	4.97	1.714	1.861	0.083	17.5	2	8	21.574	15	0.311	264	522	214	727	7.576	6.782	60	2.143	16.167	11.514	44	0	0.854	53	6.433	124	362	4.193	15.362	182	41.917	41.922	54.412	41.945	57.228	2.279	3.295	3.295	2.686	3.294	2.581	5.983	3.805	3.239	2.54	1.502	1.024	0.748	0.476	0.324	0.231	0.15	0.102	4.334	2.34	1.559	0.937	0.488	0.273	0.542	0.292	0.156	0.085	0.049	0.027	5.983	3.805	3.239	2.54	1.502	1.024	23.693	1.908	33.731	20.774	5.283	1.944	1.065	1.283	0.877	0.567	0.319	0.127	0.057	0.333	54	28	3.5	0.5	2	12	24	6	5	0.875	1	1.835	4.673	2	2.984	51.387	280.374	1.5	3.311	2.031	1.305	11.915	0.633	0.848	2.091	1.563	23.442	0.4	2.344	0.375	2.707	40.603	0.693	1.2	0.649	3.107	46.603	0.795	0.8	0.745	3.64	54.603	0.932	0.267	0.873	3.774	56.603	0.966	0.133	0.905	3.774	56.603	0.966	0.133	0.905	2.194	1.792	10.826	10.827	14.218	10.833	14.997	0.393	0.392	-1.392	0.389	-1.795	0	0	0	0	0	2.722	0.34	22.458	2.807	2.802	0.35	24.242	3.03	2.793	0.349	24.595	3.074	2.793	0.349	24.596	3.074	2.766	0.346	25.426	3.178	2.793	0.349	24.598	3.075	2.761	0.345	25.556	3.194	10	11	10	10	4	1	0	0	0	30.75	43.875	65.813	30.375	7.594	0	0	0	62	216.906	3.498	1.747	15.533	8.628	0	0	0	22.133	0	0	0	0	0	0	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	0	0	0	0	0	0	0	0	0	01101    0    0    0
2-chloro-4-5-dimethylphenol	1	0.688	80.711	28.181	1.483	48	109.605	54	111.111	7	5.781	1.579	1.783	0.056	21.333	4	13	30.765	22	0.281	456	729.827	372	845.889	9.613	20.125	110	2.444	23.283	15.422	84	0	0.962	107.5	8.8	208	634	7.095	26.524	314	77.26	77.138	93.609	81.209	94.35	2.487	3.59	3.595	3.08	3.445	3.066	7.724	4.609	4.39	3.343	2.356	1.305	0.772	0.461	0.314	0.209	0.139	0.082	6.736	3.445	2.793	1.871	1.037	0.568	0.674	0.345	0.199	0.117	0.061	0.035	8.224	4.898	4.724	3.912	2.492	1.537	31.407	2.027	49.681	27.464	7.573	2.603	1.507	1.972	1.034	0.597	0.342	0.153	0.065	0.667	76	40	4	0.4	3.6	18	40	10	17	0.861	1.371	2.063	5.35	1.895	3.301	92.854	588.526	1.522	3.543	2.136	1.399	16.45	0.597	0.818	1.963	1.483	28.181	0.349	2.765	0.333	2.669	50.711	0.628	1.579	0.599	3.221	61.201	0.758	1.027	0.722	3.432	65.201	0.808	0.816	0.77	3.747	71.201	0.882	0.501	0.84	3.747	71.201	0.882	0.501	0.84	2.307	1.792	16.171	16.148	19.707	16.959	19.94	0.897	0.911	-0.92	0.458	-1.002	0	0	0	0	0	2.98	0.298	31.09	3.109	3.123	0.312	34.766	3.477	3.107	0.311	35.354	3.535	3.107	0.311	35.346	3.535	3.088	0.309	36.349	3.635	3.105	0.311	35.629	3.563	3.085	0.308	36.373	3.637	14	16	17	16	11	2	0	0	0	41.25	64.125	92.813	75.938	15.188	0	0	0	96	337.813	3.519	2.727	19.225	10.536	0	0	0	29.867	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	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	01101    0    0    0
2-chloro-4-nitrophenol	1	1.585	58.603	30.339	2.023	52	197.605	58	176.111	7	6.474	1.61	1.801	0.039	25.833	4	14	36.316	27.636	0.294	619	1440.494	521	2473.555	10.871	26.665	152	2.764	26.5	17.061	120	0	1.696	168.5	9.781	258	816	9.269	35.705	399	98.839	98.714	159.878	103.332	173.901	2.396	3.632	3.635	2.443	3.505	2.277	8.431	5.109	4.772	3.582	2.195	1.744	0.766	0.464	0.318	0.211	0.129	0.087	6.077	3.117	2.3	1.445	0.784	0.471	0.552	0.283	0.153	0.085	0.046	0.024	8.931	5.398	5.143	3.984	2.429	1.987	36.306	2.168	56.294	35.642	8.139	2.964	1.741	2.193	0.85	0.591	0.332	0.135	0.078	1	99	52	4.727	0.843	4.81	21	73	14	18	1.16	1.868	2.371	5.606	2.845	3.434	130.405	852.049	1.936	3.999	2.366	1.428	19.126	0.531	0.757	1.648	2.023	30.339	0.518	1.884	0.476	3.14	47.094	0.804	0.767	0.739	3.457	51.848	0.885	0.45	0.814	3.774	56.603	0.966	0.133	0.888	3.774	56.603	0.966	0.133	0.888	3.774	56.603	0.966	0.133	0.888	2.292	1.792	18.65	18.628	30.899	19.488	33.939	1.54	1.552	-3.265	1.096	-3.991	0	0	0	0	0	3.104	0.282	37.111	3.374	3.269	0.297	40.066	3.642	3.273	0.298	39.657	3.605	3.273	0.298	39.648	3.604	3.223	0.293	42.182	3.835	3.27	0.297	39.979	3.634	3.212	0.292	42.527	3.866	15	17	17	20	15	7	0	0	0	44.25	66.375	109.688	101.25	68.344	0	0	0	113	443.656	3.926	3.728	21.235	11.461	0	0	0	34.381	0	0	0	0	0	0	0	5	0	0	0	4	0	0	12	0	0	0	13	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
2-chlorobenzonitrile	1	0.28	48.106	20.454	1.573	40	109.605	44	106.111	5	5.663	1.742	1.876	0.059	18.833	2	10	26.405	19.111	0.309	365	676.716	303	912.222	8.773	8.124	86	2.389	19.283	13.214	66.667	0	1.358	83.5	7.45	166	515	5.787	21.052	247	56.443	56.33	62.903	59.948	62.059	2.297	3.451	3.457	3.165	3.285	3.2	6.69	4.343	3.43	2.813	2	1.21	0.743	0.483	0.312	0.216	0.154	0.101	5.391	2.868	1.999	1.324	0.73	0.376	0.599	0.319	0.182	0.102	0.056	0.031	7.19	4.631	3.801	3.194	2.303	1.341	29.584	2.031	40.314	27.765	6.125	2.52	1.215	1.715	0.956	0.549	0.333	0.159	0.063	0.667	67	35	3.889	0.593	2.79	14	46	12	6	1.187	1.53	2.075	5.017	3.17	3.146	74.705	431.5	1.352	3.832	2.148	1.354	14.11	0.582	0.8	1.894	1.573	20.454	0.425	2.127	0.377	2.192	28.496	0.592	1.508	0.526	2.931	38.106	0.792	0.769	0.703	3.547	46.106	0.958	0.154	0.851	3.7	48.106	1	0	0.887	3.7	48.106	1	0	0.887	2.222	1.792	12.936	12.912	14.361	13.722	14.146	0.79	0.804	-0.406	0.35	-0.407	0	0	0	0	0	2.833	0.315	28.156	3.128	2.961	0.329	29.329	3.259	2.969	0.33	28.971	3.219	2.969	0.33	28.961	3.218	2.96	0.329	29.436	3.271	2.964	0.329	29.279	3.253	2.963	0.329	29.341	3.26	11	13	13	12	6	3	1	0	0	39.75	61.875	86.063	60.75	53.156	22.781	0	0	77	369.875	4.804	3.302	17.549	9.552	0	0	0	26.324	0	0	0	0	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	0	0	0	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
2-chloromethyl-4-nitrophenol	1	0.75	75.059	35.143	1.952	56	201.605	63	182.556	7	7.167	1.636	1.817	0.028	27.833	4	16	41.541	32.5	0.286	782	1708.049	666	2800.556	11.922	32.848	195	2.955	30.15	18.856	157.667	0	1.768	227.5	10.879	323	1069	10.955	43.61	504	134.037	133.9	201.53	138.981	217.052	2.438	3.518	3.52	2.515	3.425	2.363	9.138	5.647	4.963	3.87	2.626	1.934	0.761	0.471	0.31	0.204	0.131	0.084	6.784	3.706	2.471	1.706	1.007	0.596	0.565	0.309	0.154	0.09	0.05	0.026	9.638	6.001	5.167	4.132	2.911	2.1	40.248	2.276	64.06	38.366	9.13	3.627	2.018	2.759	0.926	0.576	0.339	0.155	0.083	1	112	59	4.917	0.778	5.75	25	90	18	21	1.258	1.855	2.458	5.867	2.626	3.557	162.205	1144.045	1.959	4.127	2.428	1.461	21.805	0.514	0.738	1.585	1.952	35.143	0.468	2.218	0.438	3.15	56.694	0.755	1.02	0.706	3.684	66.304	0.883	0.486	0.826	3.948	71.059	0.947	0.222	0.885	3.948	71.059	0.947	0.222	0.885	3.948	71.059	0.947	0.222	0.885	2.309	1.792	23.215	23.189	35.739	24.176	38.819	1.54	1.552	-3.265	1.096	-3.991	0	0	0	0	0	3.192	0.266	44.425	3.702	3.41	0.284	45.929	3.827	3.413	0.284	45.695	3.808	3.414	0.284	45.684	3.807	3.365	0.28	48.261	4.022	3.405	0.284	46.052	3.838	3.355	0.28	48.623	4.052	16	19	20	23	19	10	3	0	0	47.25	72.375	118.688	118.125	88.594	22.781	0	0	134	524.563	3.915	4.404	23.254	12.427	0	0	0	38.571	0	0	0	0	0	0	0	5	0	0	0	5	0	0	12	0	0	0	16	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
2-chloronitrobenzene	1	0.68	53.303	27.793	1.985	46	165.605	51	150.111	6	6.068	1.667	1.835	0.048	22.833	3	12	31.104	22.8	0.293	474	1033.827	396	1572.333	9.788	15.811	114	2.533	22.9	15.163	91.333	0	1.563	115.5	8.633	210	671	7.715	27.743	314	72.891	72.773	116.649	76.92	127.001	2.396	3.672	3.678	2.47	3.515	2.3	7.56	4.715	4.17	3.034	2.335	1.342	0.756	0.472	0.321	0.202	0.146	0.096	5.707	2.983	2.116	1.369	0.805	0.396	0.571	0.298	0.163	0.091	0.05	0.028	8.06	5.004	4.54	3.393	2.713	1.473	33.365	2.09	48.306	30.931	7.188	2.774	1.536	1.994	0.895	0.572	0.327	0.16	0.062	0.667	76	40	4	0.6	3.6	16	68	12	11	1.185	1.571	2.151	5.339	2.722	3.299	96.789	608.672	1.846	3.916	2.168	1.396	16.456	0.57	0.788	1.869	1.985	27.793	0.521	1.822	0.476	2.522	35.303	0.662	1.286	0.605	2.95	41.303	0.775	0.857	0.707	3.522	49.303	0.925	0.286	0.845	3.664	51.303	0.962	0.143	0.879	3.664	51.303	0.962	0.143	0.879	2.267	1.792	15.034	15.011	24.537	15.857	27.028	1.29	1.303	-2.312	0.847	-2.796	0	0	0	0	0	2.965	0.296	32.367	3.237	3.122	0.312	34.638	3.464	3.131	0.313	34.052	3.405	3.131	0.313	34.042	3.404	3.09	0.309	35.842	3.584	3.126	0.313	34.386	3.439	3.078	0.308	36.098	3.61	13	15	16	14	8	5	2	0	0	39.75	61.875	86.063	60.75	53.156	22.781	0	0	93	373.125	4.012	3.159	19.385	10.514	0	0	0	30.514	0	0	0	0	0	0	0	0	0	0	0	3	0	0	0	0	0	0	8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
2-chlorophenol	1	0.183	48.106	20.986	1.614	36	93.605	39	90.111	5	4.97	1.714	1.861	0.083	17.333	2	8	21.574	15	0.311	264	473.605	214	587	7.576	6.782	60	2.143	16.167	11.514	44	0	0.854	53	6.433	124	362	4.193	15.362	182	38.387	38.293	51.104	41.459	51.68	2.279	3.536	3.543	2.827	3.324	2.807	5.983	3.805	3.239	2.54	1.502	1.024	0.748	0.476	0.324	0.231	0.15	0.102	4.891	2.618	1.859	1.172	0.587	0.331	0.611	0.327	0.186	0.107	0.059	0.033	6.483	4.093	3.61	2.969	1.687	1.155	26.58	1.908	33.731	22.459	5.601	2.157	1.219	1.51	0.982	0.567	0.319	0.127	0.057	0.333	54	28	3.5	0.5	2	12	24	6	5	0.875	1	1.835	4.673	2	2.984	51.387	280.374	1.5	3.311	2.031	1.305	11.915	0.633	0.848	2.091	1.614	20.986	0.436	2.086	0.404	2.47	32.106	0.667	1.231	0.617	2.931	38.106	0.792	0.769	0.733	3.547	46.106	0.958	0.154	0.887	3.7	48.106	1	0	0.925	3.7	48.106	1	0	0.925	2.194	1.792	9.92	9.897	13.353	10.704	13.562	0.897	0.911	-0.92	0.458	-1.002	0	0	0	0	0	2.722	0.34	22.458	2.807	2.802	0.35	24.242	3.03	2.801	0.35	24.248	3.031	2.801	0.35	24.238	3.03	2.77	0.346	25.227	3.153	2.794	0.349	24.554	3.069	2.768	0.346	25.231	3.154	10	11	10	10	4	1	0	0	0	30.75	43.875	65.813	30.375	7.594	0	0	0	62	216.906	3.498	1.747	15.533	8.628	0	0	0	22.133	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	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	01101    0    0    0
2-cyanophenol	1	0.034	53.303	22.042	1.574	40	134	44	123	5	5.663	1.742	1.876	0.059	19.5	2	10	26.405	19.111	0.309	365	794	303	1250	8.773	8.124	86	2.389	19.283	13.214	66.667	0	1.358	83.5	7.45	166	515	5.787	21.052	247	59.619	59.624	70.796	59.638	73.156	2.297	3.299	3.299	2.889	3.299	2.817	6.69	4.343	3.43	2.813	2	1.21	0.743	0.483	0.312	0.216	0.154	0.101	4.704	2.525	1.629	1.025	0.568	0.305	0.523	0.281	0.148	0.079	0.044	0.025	6.69	4.343	3.43	2.813	2	1.21	26.986	2.031	40.314	26.803	5.806	2.297	1.07	1.482	0.842	0.549	0.333	0.159	0.063	0.667	67	35	3.889	0.593	2.79	14	46	12	6	1.187	1.53	2.075	5.017	3.17	3.146	74.705	431.5	1.352	3.832	2.148	1.354	14.11	0.582	0.8	1.894	1.574	22.042	0.414	2.233	0.371	2.407	33.693	0.632	1.401	0.567	3.093	43.303	0.812	0.714	0.728	3.664	51.303	0.962	0.143	0.863	3.807	53.303	1	0	0.896	3.807	53.303	1	0	0.896	2.222	1.792	13.646	13.647	16.348	13.65	16.939	0.393	0.392	-1.392	0.389	-1.795	0	0	0	0	0	2.833	0.315	28.156	3.128	2.961	0.329	29.329	3.259	2.965	0.329	29.251	3.25	2.965	0.329	29.251	3.25	2.942	0.327	29.982	3.331	2.965	0.329	29.252	3.25	2.938	0.326	30.096	3.344	11	13	13	12	6	3	1	0	0	39.75	61.875	86.063	60.75	53.156	22.781	0	0	77	369.875	4.804	3.302	17.549	9.552	0	0	0	26.324	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	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
2-cyanopyridine	1	-0.79	43.02	17.51	1.459	34	118	36	110	4	5.257	1.846	1.929	0.072	17	1	7	22.062	16	0.339	280	602	234	901	7.804	4.796	64	2.286	15.783	11.255	48.167	0	1.481	61	6.267	124	368	4.395	16.257	184	42	42.002	49.164	42.042	50.933	2.125	3.224	3.223	2.751	3.22	2.659	5.82	3.932	2.912	2.302	1.595	1.105	0.727	0.491	0.324	0.23	0.16	0.111	4.204	2.244	1.327	0.779	0.429	0.237	0.525	0.281	0.147	0.078	0.043	0.024	5.82	3.932	2.912	2.302	1.595	1.105	24.399	1.989	32.455	23.346	4.8	2.087	1.054	1.252	0.842	0.525	0.301	0.145	0.068	0.667	60	31	3.875	0.656	2	12	32	10	3	1.125	1.561	2.06	4.642	2.156	2.978	57.67	297.106	0.811	3.717	2.172	1.299	12.001	0.573	0.796	1.782	1.459	17.51	0.407	2.126	0.357	2.252	27.02	0.628	1.333	0.551	3.189	38.265	0.889	0.396	0.78	3.585	43.02	1	0	0.877	3.585	43.02	1	0	0.877	3.585	43.02	1	0	0.877	2.136	1.792	10.773	10.774	12.43	10.783	12.848	0.286	0.286	-0.878	0.281	-1.2	0	0	0	0	0	2.718	0.34	23.561	2.945	2.797	0.35	24.049	3.006	2.802	0.35	23.914	2.989	2.802	0.35	23.914	2.989	2.805	0.351	23.791	2.974	2.802	0.35	23.913	2.989	2.804	0.351	23.793	2.974	9	10	10	10	4	2	0	0	0	33.75	50.625	75.938	45.563	45.563	0	0	0	61	291.938	4.786	2.604	15.693	8.577	0	0	0	22.457	0	0	0	0	0	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	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
2-fluorophenol	1	0.185	48.106	20.986	1.614	36	142	39	115	5	4.97	1.714	1.861	0.083	18.5	2	8	21.574	15	0.311	264	634	214	979	7.576	6.782	60	2.143	16.167	11.514	44	0	0.854	53	6.433	124	362	4.193	15.362	182	40.583	40.346	61.414	40.733	68.147	2.279	3.38	3.396	2.439	3.371	2.245	5.983	3.805	3.239	2.54	1.502	1.024	0.748	0.476	0.324	0.231	0.15	0.102	4.135	2.24	1.451	0.852	0.452	0.252	0.517	0.28	0.145	0.077	0.045	0.025	4.983	3.227	2.497	1.683	1.131	0.762	24.271	1.908	33.731	22.459	5.257	1.927	1.053	1.266	0.84	0.567	0.319	0.127	0.057	0.333	54	28	3.5	0.5	2	12	24	6	5	0.875	1	1.835	4.673	2	2.984	51.387	280.374	1.5	3.311	2.031	1.305	11.915	0.633	0.848	2.091	1.614	20.986	0.436	2.086	0.404	2.47	32.106	0.667	1.231	0.617	2.931	38.106	0.792	0.769	0.733	3.547	46.106	0.958	0.154	0.887	3.7	48.106	1	0	0.925	3.7	48.106	1	0	0.925	2.194	1.792	10.474	10.413	16.15	10.513	18.048	0.583	0.617	-2.392	0.562	-3.354	0	0	0	0	0	2.722	0.34	22.458	2.807	2.802	0.35	24.242	3.03	2.796	0.35	24.471	3.059	2.797	0.35	24.448	3.056	2.755	0.344	25.729	3.216	2.796	0.349	24.486	3.061	2.747	0.343	25.937	3.242	10	11	10	10	4	1	0	0	0	30.75	43.875	65.813	30.375	7.594	0	0	0	62	216.906	3.498	1.747	15.533	8.628	0	0	0	22.133	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	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	01101    0    0    0
2-hydroxy-4-5-dimethylacetophenone	1	0.707	92.239	30.264	1.441	52	170	60	163	7	6.474	1.61	1.801	0.039	25	4	16	35.868	26.545	0.279	593	1222	493	1816	10.729	25.71	146	2.655	26.85	17.238	115	0	1.343	154	9.907	264	843	8.761	33.69	403	105.292	105.319	171.5	105.356	188.272	2.516	3.539	3.539	2.373	3.538	2.199	8.431	5.164	4.441	3.988	2.526	1.546	0.766	0.469	0.296	0.21	0.133	0.081	6.457	3.271	2.445	1.763	0.85	0.464	0.587	0.297	0.163	0.093	0.045	0.024	8.431	5.164	4.441	3.988	2.526	1.546	33.383	2.137	57.321	30.915	8.203	3.006	1.402	2.241	0.892	0.583	0.37	0.163	0.07	1	95	50	4.545	0.777	4.413	20	72	17	18	1.16	1.79	2.255	5.625	3.096	3.433	124.033	821.297	1.823	3.698	2.287	1.433	19.004	0.568	0.79	1.844	1.441	30.264	0.328	2.951	0.314	2.773	58.239	0.631	1.619	0.605	3.463	72.729	0.788	0.929	0.755	3.654	76.729	0.832	0.739	0.797	3.939	82.729	0.897	0.453	0.859	3.939	82.729	0.897	0.453	0.859	2.334	1.792	20.006	20.011	34.776	20.018	38.889	0.75	0.748	-2.859	0.745	-3.584	0	0	0	0	0	3.069	0.279	38.201	3.473	3.267	0.297	40.442	3.677	3.257	0.296	41.121	3.738	3.257	0.296	41.123	3.738	3.181	0.289	43.417	3.947	3.257	0.296	41.124	3.739	3.165	0.288	43.753	3.978	15	19	19	19	14	6	1	0	0	45.75	67.875	101.813	87.75	43.031	7.594	0	0	115	405.313	3.524	3.273	21.241	11.487	0	0	0	34.057	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7	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	01101    0    0    0
2-hydroxy-benzyl_alcohol	1	-0.954	69.487	23.835	1.402	40	122	44	105	5	5.663	1.742	1.876	0.059	20	2	10	26.405	19.111	0.309	365	744	303	1114	8.773	8.124	86	2.389	19.283	13.214	66.667	0	1.358	83.5	7.45	166	515	5.787	21.052	247	63.333	63.343	82.583	63.357	86.446	2.297	3.153	3.153	2.565	3.152	2.474	6.69	4.343	3.43	2.813	2	1.21	0.743	0.483	0.312	0.216	0.154	0.101	4.911	2.721	1.787	1.162	0.645	0.343	0.546	0.302	0.162	0.089	0.05	0.029	6.69	4.343	3.43	2.813	2	1.21	27.34	2.031	40.314	24.081	6.266	2.62	1.281	1.824	0.907	0.549	0.333	0.159	0.063	0.667	67	35	3.889	0.593	2.79	14	46	12	6	1.187	1.53	2.075	5.017	3.17	3.146	74.705	431.5	1.837	3.503	2.148	1.354	14.11	0.582	0.8	1.894	1.402	23.835	0.343	2.685	0.324	2.469	41.977	0.604	1.618	0.571	3.264	55.487	0.799	0.824	0.755	3.852	65.487	0.942	0.235	0.891	3.97	67.487	0.971	0.118	0.919	3.97	67.487	0.971	0.118	0.919	2.222	1.792	14.671	14.674	19.477	14.677	20.467	0.5	0.499	-1.906	0.497	-2.389	0	0	0	0	0	2.833	0.315	28.156	3.128	2.961	0.329	29.329	3.259	2.952	0.328	29.688	3.299	2.952	0.328	29.689	3.299	2.919	0.324	30.771	3.419	2.952	0.328	29.69	3.299	2.914	0.324	30.923	3.436	11	13	13	12	6	3	1	0	0	33.75	49.875	72.563	40.5	22.781	7.594	0	0	77	268.563	3.488	2.16	17.549	9.552	0	0	0	26.324	0	0	0	0	0	0	0	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	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
2-hydroxy-nitrobenzene	1	0.77	58.603	26.729	1.782	46	190	51	167	6	6.068	1.667	1.835	0.048	23.5	3	12	31.104	22.8	0.293	474	1168	396	2041	9.788	15.811	114	2.533	22.9	15.163	91.333	0	1.563	115.5	8.633	210	671	7.715	27.743	314	76.464	76.479	125.529	76.571	139.485	2.396	3.532	3.532	2.322	3.528	2.122	7.56	4.715	4.17	3.034	2.335	1.342	0.756	0.472	0.321	0.202	0.146	0.096	5.02	2.64	1.746	1.078	0.619	0.325	0.502	0.264	0.134	0.072	0.039	0.023	7.56	4.715	4.17	3.034	2.335	1.342	30.767	2.09	48.306	29.996	6.867	2.56	1.387	1.758	0.792	0.572	0.327	0.16	0.062	0.667	76	40	4	0.6	3.6	16	68	12	11	1.185	1.571	2.151	5.339	2.722	3.299	96.789	608.672	1.846	3.916	2.168	1.396	16.456	0.57	0.788	1.869	1.782	26.729	0.456	2.125	0.419	2.707	40.603	0.693	1.2	0.637	3.107	46.603	0.795	0.8	0.731	3.64	54.603	0.932	0.267	0.857	3.774	56.603	0.966	0.133	0.888	3.774	56.603	0.966	0.133	0.888	2.267	1.792	15.761	15.764	26.381	15.783	29.552	0.893	0.891	-3.298	0.886	-4.184	0	0	0	0	0	2.965	0.296	32.367	3.237	3.122	0.312	34.638	3.464	3.127	0.313	34.353	3.435	3.127	0.313	34.354	3.435	3.084	0.308	36.235	3.623	3.127	0.313	34.357	3.436	3.075	0.307	36.577	3.658	13	15	16	14	8	5	2	0	0	39.75	61.875	86.063	60.75	53.156	22.781	0	0	93	373.125	4.012	3.159	19.385	10.514	0	0	0	30.514	0	0	0	0	0	0	0	3	0	0	0	0	0	0	8	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	01101    0    0    0
2-hydroxyacetophenone	1	0.078	69.487	23.835	1.402	40	130	44	117	5	5.663	1.742	1.876	0.059	20	2	10	26.405	19.111	0.309	365	724	303	1010	8.773	8.124	86	2.389	19.283	13.214	66.667	0	1.358	83.5	7.45	166	515	5.787	21.052	247	59.833	59.852	95.926	59.878	103.169	2.297	3.323	3.322	2.224	3.321	2.089	6.69	4.343	3.43	2.813	2	1.21	0.743	0.483	0.312	0.216	0.154	0.101	5.165	2.663	1.672	1.085	0.63	0.329	0.574	0.296	0.152	0.083	0.048	0.027	6.69	4.343	3.43	2.813	2	1.21	27.748	2.031	40.314	24.081	6.266	2.62	1.281	1.824	0.888	0.549	0.333	0.159	0.063	0.667	67	35	3.889	0.593	2.79	14	46	12	6	1.187	1.53	2.075	5.017	3.17	3.146	74.705	431.5	1.837	3.503	2.148	1.354	14.11	0.582	0.8	1.894	1.402	23.835	0.343	2.685	0.324	2.343	39.835	0.573	1.744	0.542	3.102	52.732	0.759	0.986	0.718	3.455	58.732	0.845	0.633	0.799	3.69	62.732	0.903	0.397	0.854	3.808	64.732	0.932	0.28	0.881	2.222	1.792	13.804	13.808	22.875	13.815	24.734	0.5	0.499	-1.906	0.497	-2.389	0	0	0	0	0	2.833	0.315	28.156	3.128	2.961	0.329	29.329	3.259	2.956	0.328	29.556	3.284	2.956	0.328	29.557	3.284	2.911	0.323	30.96	3.44	2.956	0.328	29.558	3.284	2.905	0.323	31.123	3.458	11	13	13	12	6	3	1	0	0	33.75	49.875	72.563	40.5	22.781	7.594	0	0	77	268.563	3.488	2.16	17.549	9.552	0	0	0	26.324	0	0	0	0	0	0	0	0	0	0	0	0	0	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	0	0	01101    0    0    0
2-hydroxybenzamide	1	-0.242	69.487	28.184	1.658	46	154	51	139	6	6.068	1.667	1.835	0.048	22.5	3	12	31.104	22.8	0.293	474	1028	396	1654	9.788	15.811	114	2.533	22.9	15.163	91.333	0	1.563	115.5	8.633	210	671	7.715	27.743	314	75.839	75.849	97.319	75.883	102.026	2.396	3.602	3.602	2.957	3.6	2.848	7.56	4.715	4.17	3.034	2.335	1.342	0.756	0.472	0.321	0.202	0.146	0.096	5.242	2.794	1.881	1.17	0.682	0.353	0.524	0.279	0.145	0.078	0.043	0.025	7.56	4.715	4.17	3.034	2.335	1.342	29.735	2.09	48.306	29.315	6.932	2.602	1.417	1.804	0.838	0.572	0.327	0.16	0.062	0.667	76	40	4	0.6	3.6	16	68	12	11	1.185	1.571	2.151	5.339	2.722	3.299	96.789	608.672	1.846	3.8	2.168	1.396	16.456	0.57	0.788	1.869	1.658	28.184	0.406	2.43	0.375	3.029	51.487	0.741	1.059	0.684	3.382	57.487	0.827	0.706	0.764	3.852	65.487	0.942	0.235	0.87	3.97	67.487	0.971	0.118	0.897	3.97	67.487	0.971	0.118	0.897	2.267	1.792	15.713	15.715	20.332	15.722	21.374	0.643	0.642	-2.345	0.637	-2.989	0	0	0	0	0	2.965	0.296	32.367	3.237	3.122	0.312	34.638	3.464	3.118	0.312	34.768	3.477	3.118	0.312	34.769	3.477	3.09	0.309	36.019	3.602	3.118	0.312	34.772	3.477	3.084	0.308	36.224	3.622	13	15	16	14	8	5	2	0	0	47.25	74.25	101.25	83.531	79.734	34.172	0	0	93	472.188	5.077	4.276	19.385	10.514	0	0	0	30.514	0	0	0	0	0	0	0	4	0	0	0	0	0	0	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	0	01101    0    0    0
2-hydroxybenzoic_acid	1	-0.512	64	24.084	1.505	46	170	51	147	6	6.068	1.667	1.835	0.048	23	3	12	31.104	22.8	0.293	474	1100	396	1862	9.788	15.811	114	2.533	22.9	15.163	91.333	0	1.563	115.5	8.633	210	671	7.715	27.743	314	74.875	74.889	101.945	74.909	107.377	2.396	3.638	3.637	2.851	3.636	2.736	7.56	4.715	4.17	3.034	2.335	1.342	0.756	0.472	0.321	0.202	0.146	0.096	5.112	2.729	1.822	1.134	0.654	0.342	0.511	0.273	0.14	0.076	0.041	0.024	7.56	4.715	4.17	3.034	2.335	1.342	30.023	2.09	48.306	30.306	6.932	2.602	1.417	1.804	0.819	0.572	0.327	0.16	0.062	0.667	76	40	4	0.6	3.6	16	68	12	11	1.185	1.571	2.151	5.339	2.722	3.299	96.789	608.672	1.846	3.8	2.168	1.396	16.456	0.57	0.788	1.869	1.505	24.084	0.376	2.495	0.345	2.75	44	0.688	1.25	0.631	3.25	52	0.813	0.75	0.746	3.875	62	0.969	0.125	0.889	4	64	1	0	0.918	4	64	1	0	0.918	2.267	1.792	15.498	15.501	21.397	15.505	22.612	0.75	0.748	-2.859	0.745	-3.584	0	0	0	0	0	2.965	0.296	32.367	3.237	3.122	0.312	34.638	3.464	3.12	0.312	34.688	3.469	3.12	0.312	34.69	3.469	3.083	0.308	36.242	3.624	3.12	0.312	34.691	3.469	3.077	0.308	36.457	3.646	13	15	16	14	8	5	2	0	0	47.25	74.25	101.25	83.531	79.734	34.172	0	0	93	472.188	5.077	4.276	19.385	10.514	0	0	0	30.514	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8	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	01101    0    0    0
2-methyl-5-chloronitrobenzene	1	0.82	69.487	32.326	1.902	52	173.605	58	160.111	7	6.474	1.61	1.801	0.039	24.833	4	14	36.028	26.909	0.282	603	1236.049	505	1803.333	10.781	26.851	148	2.691	26.667	17.131	118.667	0	1.553	157.5	9.833	262	846	9.229	34.705	399	98.672	98.541	147.681	103.15	159.29	2.471	3.667	3.67	2.615	3.542	2.455	8.431	5.109	4.803	3.377	2.505	1.898	0.766	0.464	0.32	0.199	0.132	0.095	6.63	3.394	2.624	1.603	0.946	0.666	0.603	0.309	0.175	0.094	0.05	0.033	8.931	5.398	5.212	3.639	2.725	2.282	35.729	2.154	56.712	33.632	8.177	2.989	1.759	2.222	0.926	0.587	0.328	0.16	0.084	0.667	89	47	4.273	0.661	4.446	19	87	15	18	1.16	1.495	2.24	5.624	2.914	3.435	123.186	832.382	1.936	3.999	2.255	1.433	19.006	0.554	0.776	1.79	1.902	32.326	0.465	2.186	0.433	2.778	47.222	0.68	1.31	0.632	3.41	57.977	0.834	0.677	0.776	3.69	62.732	0.903	0.397	0.84	3.69	62.732	0.903	0.397	0.84	3.69	62.732	0.903	0.397	0.84	2.305	1.792	18.576	18.552	28.371	19.458	30.938	1.29	1.303	-2.312	0.847	-2.796	0	0	0	0	0	3.089	0.281	37.183	3.38	3.271	0.297	40.239	3.658	3.274	0.298	39.976	3.634	3.274	0.298	39.965	3.633	3.235	0.294	41.811	3.801	3.267	0.297	40.323	3.666	3.224	0.293	42.081	3.826	15	17	19	20	11	7	2	0	0	44.25	70.875	109.688	81	68.344	22.781	0	0	113	450.688	3.988	3.808	21.234	11.477	0	0	0	34.381	0	0	0	0	0	0	0	0	0	0	0	4	0	0	0	0	0	0	10	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
2-methyl-nitrobenzene	1	0.479	69.487	28.184	1.658	46	166	51	151	6	6.068	1.667	1.835	0.048	22.5	3	12	31.104	22.8	0.293	474	1040	396	1597	9.788	15.811	114	2.533	22.9	15.163	91.333	0	1.563	115.5	8.633	210	671	7.715	27.743	314	78.714	78.724	116.951	78.808	128.735	2.396	3.453	3.453	2.464	3.449	2.273	7.56	4.715	4.17	3.034	2.335	1.342	0.756	0.472	0.321	0.202	0.146	0.096	5.573	2.916	2.044	1.312	0.768	0.382	0.557	0.292	0.157	0.087	0.048	0.027	7.56	4.715	4.17	3.034	2.335	1.342	30.19	2.09	48.306	26.962	6.906	2.585	1.405	1.785	0.875	0.572	0.327	0.16	0.062	0.667	76	40	4	0.6	3.6	16	68	12	11	1.185	1.571	2.151	5.339	2.722	3.299	96.789	608.672	1.846	3.916	2.168	1.396	16.456	0.57	0.788	1.869	1.658	28.184	0.406	2.43	0.377	2.343	39.835	0.573	1.744	0.533	3.102	52.732	0.759	0.986	0.706	3.572	60.732	0.874	0.515	0.813	3.69	62.732	0.903	0.397	0.84	3.69	62.732	0.903	0.397	0.84	2.267	1.792	16.249	16.251	24.596	16.268	27.354	0.643	0.642	-2.345	0.637	-2.989	0	0	0	0	0	2.965	0.296	32.367	3.237	3.122	0.312	34.638	3.464	3.123	0.312	34.541	3.454	3.123	0.312	34.541	3.454	3.09	0.309	35.856	3.586	3.123	0.312	34.543	3.454	3.079	0.308	36.166	3.617	13	15	16	14	8	5	2	0	0	39.75	61.875	86.063	60.75	53.156	22.781	0	0	93	373.125	4.012	3.159	19.385	10.514	0	0	0	30.514	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	0	0	0	01101    0    0    0
2-methylnitrobenzene	1	0.052	69.487	28.184	1.658	46	166	51	151	6	6.068	1.667	1.835	0.048	22.5	3	12	31.104	22.8	0.293	474	1040	396	1597	9.788	15.811	114	2.533	22.9	15.163	91.333	0	1.563	115.5	8.633	210	671	7.715	27.743	314	78.714	78.724	116.951	78.808	128.735	2.396	3.453	3.453	2.464	3.449	2.273	7.56	4.715	4.17	3.034	2.335	1.342	0.756	0.472	0.321	0.202	0.146	0.096	5.573	2.916	2.044	1.312	0.768	0.382	0.557	0.292	0.157	0.087	0.048	0.027	7.56	4.715	4.17	3.034	2.335	1.342	30.19	2.09	48.306	26.962	6.906	2.585	1.405	1.785	0.875	0.572	0.327	0.16	0.062	0.667	76	40	4	0.6	3.6	16	68	12	11	1.185	1.571	2.151	5.339	2.722	3.299	96.789	608.672	1.846	3.916	2.168	1.396	16.456	0.57	0.788	1.869	1.658	28.184	0.406	2.43	0.377	2.343	39.835	0.573	1.744	0.533	3.102	52.732	0.759	0.986	0.706	3.572	60.732	0.874	0.515	0.813	3.69	62.732	0.903	0.397	0.84	3.69	62.732	0.903	0.397	0.84	2.267	1.792	16.249	16.251	24.596	16.268	27.354	0.643	0.642	-2.345	0.637	-2.989	0	0	0	0	0	2.965	0.296	32.367	3.237	3.122	0.312	34.638	3.464	3.123	0.312	34.541	3.454	3.123	0.312	34.541	3.454	3.09	0.309	35.856	3.586	3.123	0.312	34.543	3.454	3.079	0.308	36.166	3.617	13	15	16	14	8	5	2	0	0	39.75	61.875	86.063	60.75	53.156	22.781	0	0	93	373.125	4.012	3.159	19.385	10.514	0	0	0	30.514	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	0	0	0	01101    0    0    0
2-nitro-benzaldehyde	1	0.174	64	27.984	1.749	50	210	56	177	6	6.762	1.692	1.849	0.034	25.5	3	14	36.156	27.273	0.286	611	1503	517	2725	10.86	18.947	150	2.727	26.417	16.943	123.667	0	1.602	161	9.717	270	914	9.354	34.544	407	96.893	96.907	145.782	97.006	160.189	2.443	3.714	3.714	2.64	3.71	2.44	8.268	5.253	4.361	3.349	2.621	1.799	0.752	0.478	0.311	0.197	0.138	0.1	5.559	2.94	1.934	1.26	0.753	0.402	0.505	0.267	0.138	0.074	0.04	0.022	8.268	5.253	4.361	3.349	2.621	1.799	34.125	2.199	55.786	32.749	7.573	3.038	1.48	2.091	0.802	0.557	0.337	0.179	0.081	0.667	89	47	4.273	0.661	4.479	19	91	17	14	1.273	1.495	2.248	5.625	3.096	3.433	123.652	843.706	1.573	4.3	2.262	1.433	18.962	0.547	0.765	1.779	1.749	27.984	0.437	2.251	0.395	2.524	40.39	0.631	1.476	0.57	3.25	52	0.813	0.75	0.734	3.75	60	0.938	0.25	0.847	3.875	62	0.969	0.125	0.875	3.875	62	0.969	0.125	0.875	2.288	1.792	18.145	18.147	27.916	18.166	30.991	0.893	0.891	-3.298	0.886	-4.184	0	0	0	0	0	3.06	0.278	38.991	3.545	3.268	0.297	40.312	3.665	3.279	0.298	39.662	3.606	3.279	0.298	39.662	3.606	3.236	0.294	41.522	3.775	3.279	0.298	39.666	3.606	3.224	0.293	41.921	3.811	14	17	19	18	10	7	3	2	0	51.75	85.5	124.875	98.719	102.516	56.953	68.344	0	112	645.406	5.763	6.014	21.406	11.471	0	0	0	34.705	0	0	0	0	0	0	0	4	0	0	0	0	0	0	10	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	01101    0    0    0
2-nitro-toluol	1	-0.155	75.059	31.001	1.722	50	194	56	165	6	6.762	1.692	1.849	0.034	25.5	3	14	36.156	27.273	0.286	611	1424	517	2458	10.86	18.947	150	2.727	26.417	16.943	123.667	0	1.602	161	9.717	270	914	9.354	34.544	407	106.643	106.66	161.547	106.763	177.161	2.443	3.424	3.423	2.413	3.42	2.232	8.268	5.253	4.361	3.349	2.621	1.799	0.752	0.478	0.311	0.197	0.138	0.1	5.727	3.086	2.044	1.359	0.823	0.438	0.521	0.281	0.146	0.08	0.043	0.024	8.268	5.253	4.361	3.349	2.621	1.799	34.125	2.199	55.786	32.638	7.856	3.235	1.609	2.31	0.842	0.557	0.337	0.179	0.081	0.667	89	47	4.273	0.661	4.479	19	91	17	14	1.273	1.495	2.248	5.625	3.096	3.433	123.652	843.706	1.868	4.056	2.262	1.433	18.962	0.547	0.765	1.779	1.722	31.001	0.413	2.448	0.386	2.642	47.549	0.633	1.528	0.592	3.392	61.059	0.813	0.778	0.761	3.837	69.059	0.92	0.333	0.86	3.948	71.059	0.947	0.222	0.885	3.948	71.059	0.947	0.222	0.885	2.288	1.792	20.166	20.169	31.17	20.189	34.452	0.893	0.891	-3.298	0.886	-4.184	0	0	0	0	0	3.06	0.278	38.991	3.545	3.268	0.297	40.312	3.665	3.265	0.297	40.215	3.656	3.265	0.297	40.216	3.656	3.225	0.293	42.115	3.829	3.265	0.297	40.219	3.656	3.215	0.292	42.489	3.863	14	17	19	18	10	7	3	2	0	42.75	67.875	97.313	70.875	68.344	30.375	22.781	0	112	452.063	4.036	3.834	21.406	11.471	0	0	0	34.705	0	0	0	0	0	0	0	4	0	0	0	0	0	0	10	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	01101    0    0    0
2-nitrobenzonitrile	1	1.08	58.603	26.952	1.797	50	206	56	183	6	6.762	1.692	1.849	0.034	25	3	14	36.156	27.273	0.286	611	1490	517	2690	10.86	18.947	150	2.727	26.417	16.943	123.667	0	1.602	161	9.717	270	914	9.354	34.544	407	102	102.011	146.813	102.114	160.55	2.443	3.539	3.539	2.605	3.535	2.418	8.268	5.253	4.361	3.349	2.621	1.799	0.752	0.478	0.311	0.197	0.138	0.1	5.52	2.89	1.886	1.221	0.727	0.391	0.502	0.263	0.135	0.072	0.038	0.022	8.268	5.253	4.361	3.349	2.621	1.799	33.772	2.199	55.786	35.642	7.393	2.914	1.401	1.959	0.788	0.557	0.337	0.179	0.081	0.667	89	47	4.273	0.661	4.479	19	91	17	14	1.273	1.495	2.248	5.625	3.096	3.433	123.652	843.706	1.495	4.378	2.262	1.433	18.962	0.547	0.765	1.779	1.797	26.952	0.46	2.11	0.409	2.466	36.994	0.631	1.441	0.561	3.107	46.603	0.795	0.8	0.707	3.64	54.603	0.932	0.267	0.829	3.774	56.603	0.966	0.133	0.859	3.774	56.603	0.966	0.133	0.859	2.288	1.792	19.112	19.114	28.081	19.134	31.032	0.786	0.784	-2.784	0.778	-3.589	0	0	0	0	0	3.06	0.278	38.991	3.545	3.268	0.297	40.312	3.665	3.277	0.298	39.739	3.613	3.277	0.298	39.739	3.613	3.239	0.294	41.348	3.759	3.277	0.298	39.742	3.613	3.227	0.293	41.733	3.794	14	17	19	18	10	7	3	2	0	48.75	79.875	119.813	91.125	98.719	45.563	68.344	0	112	607.938	5.428	5.592	21.406	11.471	0	0	0	34.705	0	0	0	0	0	0	4	10	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	01101    0    0    0
2-tert-butyl-4-methylphenol	1	1.301	134.606	32.552	1.163	60	120	67	125	9	6.762	1.548	1.757	0.034	25	5	16	40.817	30.5	0.265	738	1100	618	1257	11.68	53.898	183	2.773	30.983	19.37	149.667	0	1.671	198.5	11.217	315	1033	11.526	43.11	480	148.25	148.257	161.484	148.267	164.14	2.609	3.28	3.28	3.065	3.28	3.027	9.353	5.41	5.868	3.57	2.739	2.078	0.779	0.451	0.326	0.188	0.125	0.09	8.179	4.212	4.271	1.96	1.251	0.849	0.682	0.351	0.237	0.103	0.057	0.037	9.353	5.41	5.868	3.57	2.739	2.078	33.036	2.183	66.566	28.222	9.271	2.908	2.087	2.246	1.053	0.613	0.318	0.152	0.082	0.667	98	52	4.333	0.667	4.833	21	114	18	27	1.124	1.459	2.259	5.891	2.355	3.562	149.095	1078.027	1.555	3.804	2.238	1.465	21.682	0.562	0.785	1.848	1.163	32.552	0.242	3.645	0.235	2.187	61.248	0.455	2.62	0.442	2.86	80.077	0.595	1.947	0.577	3.377	94.567	0.703	1.43	0.682	3.449	96.567	0.717	1.359	0.696	3.449	96.567	0.717	1.359	0.696	2.368	1.792	25.681	25.683	28.139	25.684	28.676	0.25	0.249	-0.953	0.248	-1.195	0	0	0	0	0	3.204	0.267	41.923	3.494	3.419	0.285	46.118	3.843	3.406	0.284	46.948	3.912	3.406	0.284	46.949	3.912	3.392	0.283	47.656	3.971	3.406	0.284	46.949	3.912	3.388	0.282	47.786	3.982	18	19	22	23	13	10	3	0	0	44.25	70.875	109.688	81	68.344	22.781	0	0	132	452.438	3.428	3.613	23.004	12.461	0	0	0	38.571	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	0	0	0	01101    0    0    0
2-tert-butylphenol	1	1.295	116.096	29.574	1.183	54	112	60	115	8	6.356	1.59	1.782	0.042	23	4	14	35.744	26.182	0.273	591	916	493	1072	10.709	31.591	144	2.618	27.017	17.363	118	0	1.661	149	9.983	256	830	9.976	35.433	383	116.167	116.173	128.198	116.182	130.612	2.545	3.196	3.196	2.956	3.196	2.914	8.483	5.016	5.234	3.224	2.603	1.449	0.771	0.456	0.327	0.19	0.137	0.091	7.257	3.801	3.767	1.712	1.108	0.534	0.66	0.346	0.235	0.101	0.058	0.033	8.483	5.016	5.234	3.224	2.603	1.449	30.672	2.117	57.707	25.537	8.28	2.667	1.809	2.007	1.037	0.602	0.317	0.153	0.059	0.667	85	45	4.091	0.661	3.983	18	90	13	18	1.16	1.573	2.178	5.632	2.55	3.438	119.809	811.072	1.573	3.72	2.15	1.434	18.966	0.578	0.797	1.932	1.183	29.574	0.255	3.461	0.246	2.209	55.236	0.476	2.434	0.46	2.912	72.812	0.627	1.731	0.606	3.232	80.812	0.696	1.411	0.672	3.312	82.812	0.713	1.331	0.689	3.312	82.812	0.713	1.331	0.689	2.342	1.792	21.852	21.853	24.283	21.854	24.812	0.25	0.249	-0.953	0.248	-1.195	0	0	0	0	0	3.08	0.28	37.179	3.38	3.277	0.298	40.299	3.664	3.268	0.297	40.805	3.71	3.268	0.297	40.805	3.71	3.253	0.296	41.482	3.771	3.268	0.297	40.806	3.71	3.249	0.295	41.602	3.782	16	17	19	16	10	7	3	0	0	39.75	61.875	86.063	60.75	53.156	22.781	0	0	110	374.875	3.408	2.987	21.156	11.495	0	0	0	34.705	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	0	0	0	01101    0    0    0
3-4-5-trimethylphenol	1	0.932	98.107	26.559	1.207	48	110	55	113	7	5.781	1.579	1.783	0.056	21	4	14	30.674	21.8	0.278	452	736	368	867	9.586	20.199	109	2.422	23.367	15.471	83.5	0	0.984	105.5	8.833	209	641	7.083	26.286	314	82.417	82.422	93.245	82.43	95.417	2.516	3.414	3.414	3.102	3.414	3.048	7.724	4.626	4.25	3.702	2.088	1.346	0.772	0.463	0.304	0.218	0.13	0.084	6.602	3.384	2.652	2.029	0.942	0.469	0.66	0.338	0.189	0.119	0.059	0.029	7.724	4.626	4.25	3.702	2.088	1.346	28.333	2.018	49.917	24.131	7.291	2.429	1.218	1.771	1.015	0.601	0.365	0.143	0.063	0.667	76	40	4	0.4	3.36	17	48	10	17	0.861	1.371	2.04	5.354	2.322	3.301	91.798	583.554	1.522	3.543	2.151	1.399	16.429	0.607	0.827	2.03	1.207	26.559	0.271	3.252	0.26	2.207	48.544	0.495	2.253	0.475	2.856	62.823	0.64	1.604	0.615	3.163	69.578	0.709	1.297	0.681	3.811	83.843	0.855	0.648	0.821	3.811	83.843	0.855	0.648	0.821	2.318	1.792	17.181	17.182	19.651	17.184	20.179	0.25	0.249	-0.953	0.248	-1.195	0	0	0	0	0	2.975	0.298	31.02	3.102	3.124	0.312	34.845	3.485	3.106	0.311	35.81	3.581	3.106	0.311	35.811	3.581	3.087	0.309	36.436	3.644	3.106	0.311	35.811	3.581	3.083	0.308	36.534	3.653	14	17	16	16	10	3	0	0	0	42.75	61.875	92.813	70.875	22.781	0	0	0	96	339.594	3.537	2.747	19.225	10.543	0	0	0	29.867	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	0	0	0	01101    0    0    0
3-4-dichlorophenol	1	1.745	48.106	22.596	1.738	42	101.21	46	99.222	6	5.375	1.636	1.817	0.068	19.667	3	10	26.215	18.667	0.302	357	601.21	291	711.926	8.654	11.269	84	2.333	19.533	13.401	62.667	0	1.06	80	7.567	162	481	5.636	20.895	243	51.647	51.426	71.088	58.655	70.474	2.346	3.755	3.768	2.93	3.395	2.958	6.853	4.198	3.873	2.86	1.817	1.332	0.761	0.466	0.323	0.22	0.14	0.095	5.947	3.096	2.413	1.642	0.777	0.464	0.661	0.344	0.201	0.126	0.06	0.033	7.853	4.776	4.614	3.775	2.253	1.697	32.118	1.975	41.235	27.765	6.867	2.56	1.578	1.953	1.032	0.585	0.322	0.135	0.071	0.667	67	35	3.889	0.593	2.889	15	33	9	10	0.881	1.53	2.037	5.021	2.725	3.149	73.349	421.796	1.585	3.434	2.138	1.354	14.143	0.597	0.819	1.921	1.738	22.596	0.47	1.962	0.435	2.661	34.596	0.719	1.039	0.665	3.027	39.351	0.818	0.673	0.757	3.547	46.106	0.958	0.154	0.887	3.7	48.106	1	0	0.925	3.7	48.106	1	0	0.925	2.246	1.792	11.955	11.906	16.69	13.57	16.633	1.544	1.572	-0.886	0.668	-0.809	0	0	0	0	0	2.863	0.318	26.535	2.948	2.964	0.329	29.318	3.258	2.965	0.329	29.139	3.238	2.965	0.329	29.116	3.235	2.927	0.325	30.61	3.401	2.953	0.328	29.783	3.309	2.925	0.325	30.544	3.394	12	13	13	14	7	1	0	0	0	35.25	52.875	82.688	50.625	7.594	0	0	0	78	272.531	3.494	2.193	17.382	9.566	0	0	0	26	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3	0	0	0	0	0	01101    0    0    0
3-4-dinitrobenzyl_alcohol	1	1.09	86.439	37.668	1.883	66	298	75	251	8	8.266	1.615	1.805	0.016	34	5	20	51.977	41.857	0.265	1152	2976	992	6019	13.83	86.441	293	3.22	38.386	22.797	243.667	0	1.533	363.5	13.321	473	1671	14.713	61.713	744	204.607	204.643	333.813	204.91	371.851	2.605	3.708	3.707	2.442	3.703	2.224	10.715	6.558	5.903	4.354	3.285	2.597	0.765	0.468	0.311	0.189	0.122	0.084	6.914	3.585	2.495	1.616	0.968	0.591	0.494	0.256	0.131	0.07	0.036	0.019	10.715	6.558	5.903	4.354	3.285	2.597	43.851	2.429	82.005	46.85	10.406	4.022	2.186	2.989	0.768	0.577	0.337	0.173	0.099	0.75	146	77	5.5	0.929	7.837	29	180	30	35	1.279	1.985	2.582	6.335	3.236	3.776	234.983	1856.189	1.809	4.572	2.519	1.517	27.596	0.51	0.733	1.601	1.883	37.668	0.436	2.439	0.406	2.766	55.319	0.64	1.556	0.596	3.384	67.684	0.783	0.938	0.729	3.722	74.439	0.861	0.6	0.801	3.822	76.439	0.884	0.5	0.823	4.022	80.439	0.931	0.3	0.866	2.36	1.792	30.566	30.571	50.813	30.61	56.997	1.536	1.532	-5.644	1.523	-7.173	0	0	0	0	0	3.368	0.241	58.717	4.194	3.677	0.263	58.56	4.183	3.675	0.262	58.257	4.161	3.675	0.262	58.259	4.161	3.629	0.259	61.799	4.414	3.675	0.262	58.265	4.162	3.618	0.258	62.486	4.463	19	23	27	31	25	18	6	4	0	56.25	93.375	152.438	155.25	154.406	60.75	68.344	0	181	807.813	4.463	7.068	27.115	14.387	0	0	0	46.952	0	0	0	0	0	0	3	27	0	0	0	0	0	0	46	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	01101    0    0    0
3-4-dinitrophenol	1	0.266	69.487	32.367	1.904	62	294	70	253	8	7.573	1.592	1.791	0.023	32	5	18	46.333	36	0.264	929	2528	791	5274	12.768	65.696	234	3	34.533	20.996	194.333	0	1.581	271	12.214	396	1377	12.936	51.308	611	157	157.033	275.73	157.277	310.693	2.605	3.827	3.826	2.367	3.821	2.133	10.008	6.02	5.734	3.93	3.043	2.474	0.77	0.463	0.319	0.187	0.122	0.088	6.207	3.139	2.187	1.352	0.812	0.468	0.477	0.241	0.122	0.064	0.032	0.017	10.008	6.02	5.734	3.93	3.043	2.474	40.493	2.318	73.827	43.961	9.413	3.369	1.916	2.439	0.724	0.588	0.329	0.171	0.099	1	117	62	4.769	0.746	6.154	25	143	21	30	1.23	1.826	2.41	6.125	3.393	3.673	187.985	1433.352	1.826	4.475	2.364	1.493	24.518	0.534	0.755	1.72	1.904	32.367	0.466	2.183	0.427	2.822	47.977	0.69	1.265	0.633	3.102	52.732	0.759	0.986	0.696	3.499	59.487	0.856	0.588	0.785	3.617	61.487	0.885	0.471	0.811	3.852	65.487	0.942	0.235	0.864	2.351	1.792	25.009	25.015	44.949	25.054	51.02	1.536	1.532	-5.644	1.523	-7.173	0	0	0	0	0	3.289	0.253	49.41	3.801	3.55	0.273	52.262	4.02	3.556	0.274	51.624	3.971	3.556	0.274	51.626	3.971	3.503	0.269	55.167	4.244	3.556	0.274	51.633	3.972	3.492	0.269	55.808	4.293	18	21	25	28	19	11	4	4	0	53.25	88.875	143.438	131.625	113.906	45.563	68.344	0	156	709	4.545	6.235	25.092	13.42	0	0	0	42.762	0	0	0	0	0	0	3	25	0	0	0	0	0	0	42	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	01101    0    0    0
3-5-di-tert-butylphenol	1	1.638	192.75	41.339	1.117	78	138	87	148	12	8.148	1.5	1.721	0.017	31	7	21	57.055	45.6	0.249	1341	1838	1149	2028	14.592	257.156	342	3.257	43.6	25.428	288	0	2.071	426	14.964	534	1860	17.707	73.264	843	286.5	286.509	303.343	286.521	306.723	2.728	3.33	3.33	3.183	3.329	3.156	11.853	6.604	7.938	4.392	3.018	2.854	0.79	0.44	0.331	0.183	0.112	0.079	10.679	5.456	6.269	2.65	1.477	1.175	0.712	0.364	0.261	0.11	0.055	0.033	11.853	6.604	7.938	4.392	3.018	2.854	40.202	2.404	94.33	29.648	12.252	3.64	3.067	2.973	1.091	0.632	0.305	0.127	0.091	0.5	145	77	5.133	0.693	7.707	34	174	20	54	1.161	1.566	2.528	6.545	2.206	3.884	265.468	2238.491	1.506	4.079	2.437	1.539	30.824	0.519	0.747	1.627	1.117	41.339	0.214	4.092	0.21	2.061	76.246	0.396	3.149	0.387	2.471	91.426	0.474	2.738	0.464	2.545	94.181	0.489	2.664	0.478	2.545	94.181	0.489	2.664	0.478	2.545	94.181	0.489	2.664	0.478	2.407	1.792	39.765	39.766	42.279	39.768	42.832	0.25	0.249	-0.953	0.248	-1.195	0	0	0	0	0	3.569	0.238	57.594	3.84	3.823	0.255	64.496	4.3	3.805	0.254	65.855	4.39	3.805	0.254	65.855	4.39	3.794	0.253	66.619	4.441	3.805	0.254	65.856	4.39	3.791	0.253	66.774	4.452	24	24	27	36	30	24	9	0	0	51.75	84.375	143.438	141.75	151.875	45.563	0	0	204	686.25	3.364	5.438	28.633	15.379	0	0	0	51.143	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	0	0	0	01101    0    0    0
3-5-dimethoxyphenol	1	-0.092	92.239	30.264	1.441	50	174	55	152	6	6.762	1.692	1.849	0.034	25	3	13	36.44	28	0.296	625	1254	529	1872	10.932	16.882	154	2.8	26.2	16.837	123.333	0	1.541	171	9.64	266	862	8.933	34.788	411	108.167	108.208	187.572	108.266	203.505	2.369	3.402	3.401	2.12	3.399	1.973	8.268	5.258	4.361	3.293	2.565	1.913	0.752	0.478	0.311	0.206	0.135	0.096	6.496	3.18	2.071	1.336	0.792	0.487	0.591	0.289	0.148	0.084	0.042	0.024	8.268	5.258	4.361	3.293	2.565	1.913	34.353	2.219	55.295	26.724	8.203	3.482	2.014	2.596	0.867	0.552	0.322	0.172	0.093	0.5	101	53	4.818	0.595	4.909	22	66	16	14	1.273	1.495	2.36	5.611	2.732	3.431	129.783	864.104	1.981	3.755	2.38	1.43	19.061	0.524	0.747	1.618	1.441	30.264	0.328	2.951	0.314	2.39	50.2	0.544	2.002	0.521	2.915	61.219	0.664	1.477	0.636	3.046	63.974	0.694	1.346	0.664	3.178	66.729	0.723	1.215	0.693	3.178	66.729	0.723	1.215	0.693	2.272	1.792	20.565	20.574	36.977	20.585	40.305	0.75	0.748	-2.859	0.745	-3.584	0	0	0	0	0	3.068	0.279	40.038	3.64	3.264	0.297	40.136	3.649	3.257	0.296	40.501	3.682	3.257	0.296	40.503	3.682	3.201	0.291	43.005	3.91	3.257	0.296	40.507	3.682	3.194	0.29	43.281	3.935	14	16	19	20	14	8	1	0	0	39.75	66.375	98.438	83.25	50.625	5.063	0	0	114	393	3.447	3.146	21.418	11.455	0	0	0	34.381	0	0	0	0	0	0	0	0	0	0	0	0	0	0	12	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	01101    0    0    0
3-5-dinitrobenzyl_alcohol	1	0.53	86.439	37.668	1.883	66	298	74	250	8	8.266	1.615	1.805	0.016	34	5	19	52.144	42.286	0.267	1164	3024	1004	6199	13.854	81.719	296	3.253	38.167	22.683	247.167	0	1.724	369	13.24	470	1639	14.708	61.895	744	206.607	206.643	335.813	206.91	373.851	2.564	3.651	3.65	2.425	3.646	2.211	10.715	6.541	5.99	4.341	2.956	2.664	0.765	0.467	0.315	0.197	0.118	0.083	6.914	3.579	2.53	1.567	0.959	0.615	0.494	0.256	0.133	0.071	0.038	0.019	10.715	6.541	5.99	4.341	2.956	2.664	43.75	2.442	81.399	39.85	10.406	4.022	2.406	2.989	0.767	0.579	0.327	0.153	0.102	0.5	136	72	5.143	0.612	7.755	32	144	24	35	1.279	1.531	2.537	6.336	2.664	3.779	230.882	1875.432	1.809	4.572	2.468	1.517	27.612	0.499	0.722	1.539	1.883	37.668	0.436	2.439	0.406	2.766	55.319	0.64	1.556	0.596	3.284	65.684	0.76	1.038	0.707	3.422	68.439	0.792	0.9	0.737	3.422	68.439	0.792	0.9	0.737	3.422	68.439	0.792	0.9	0.737	2.338	1.792	30.721	30.727	51.143	30.767	57.367	1.536	1.532	-5.644	1.523	-7.173	0	0	0	0	0	3.39	0.242	58.08	4.149	3.682	0.263	58.218	4.158	3.682	0.263	57.919	4.137	3.681	0.263	57.921	4.137	3.629	0.259	61.674	4.405	3.681	0.263	57.928	4.138	3.617	0.258	62.395	4.457	19	22	25	32	27	20	8	0	0	54.75	88.875	154.688	165.375	177.188	75.938	0	0	181	783.813	4.33	6.797	27.114	14.381	0	0	0	46.952	0	0	0	0	0	0	4	30	0	0	0	0	0	0	48	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	01101    0    0    0
3-acetamidophenol	1	-0.155	86.439	31.909	1.595	50	162	53	146	6	6.762	1.692	1.849	0.034	24.5	3	11	37.014	29.455	0.316	663	1345	573	2141	11.135	19.391	162	2.945	25.783	16.636	134	0	2.309	191.5	9.495	266	893	9.545	36.862	409	119.155	119.169	167.465	119.312	179.451	2.226	3.033	3.033	2.218	3.029	2.079	8.268	5.182	4.767	2.85	2.44	1.578	0.752	0.471	0.341	0.204	0.144	0.093	6.165	3.249	2.232	1.167	0.787	0.428	0.56	0.295	0.159	0.083	0.046	0.025	8.268	5.182	4.767	2.85	2.44	1.578	32.652	2.26	53.999	31.85	7.92	3.28	2.495	2.362	0.886	0.562	0.27	0.148	0.076	1	103	54	4.909	0.843	4.76	21	93	17	12	1.455	1.868	2.482	5.587	2.914	3.434	136.525	905.055	1.936	3.944	2.434	1.424	19.206	0.482	0.706	1.43	1.595	31.909	0.369	2.726	0.348	2.939	58.787	0.68	1.383	0.641	3.684	73.684	0.852	0.638	0.804	4.084	81.684	0.945	0.238	0.891	4.084	81.684	0.945	0.238	0.891	4.084	81.684	0.945	0.238	0.891	2.226	1.792	22.493	22.496	31.692	22.523	33.987	0.643	0.642	-2.345	0.637	-2.989	0	0	0	0	0	3.088	0.281	39.869	3.624	3.272	0.297	39.578	3.598	3.268	0.297	39.664	3.606	3.268	0.297	39.665	3.606	3.254	0.296	40.279	3.662	3.268	0.297	39.664	3.606	3.252	0.296	40.345	3.668	14	14	17	17	13	7	6	0	0	35.25	59.625	88.313	72.563	50.625	60.75	0	0	110	418.625	3.806	3.48	21.392	11.426	0	0	0	35.181	0	0	0	0	0	0	0	4	0	0	0	0	0	0	6	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	01101    0    0    0
3-aminophenol	1	-0.524	58.603	23.442	1.563	36	102	38	98	5	4.97	1.714	1.861	0.083	17.5	2	7	21.708	15.25	0.318	268	532	218	751	7.614	6.557	61	2.179	16.083	11.465	44.5	0	1.069	55	6.4	123	355	4.205	15.6	182	42.583	42.588	55.079	42.612	57.895	2.231	3.23	3.229	2.648	3.228	2.547	5.983	3.788	3.377	2.199	1.737	0.971	0.748	0.473	0.338	0.22	0.158	0.097	4.334	2.334	1.595	0.87	0.525	0.265	0.542	0.292	0.159	0.087	0.048	0.027	5.983	3.788	3.377	2.199	1.737	0.971	23.592	1.918	33.496	20.774	5.283	1.944	1.311	1.283	0.875	0.563	0.284	0.139	0.06	0.333	54	28	3.5	0.5	1.875	13	18	6	5	0.875	1	1.892	4.664	1.561	2.984	52.98	284.491	1.5	3.311	2.035	1.303	11.963	0.612	0.834	1.945	1.563	23.442	0.4	2.344	0.375	2.707	40.603	0.693	1.2	0.649	3.24	48.603	0.829	0.667	0.777	3.774	56.603	0.966	0.133	0.905	3.774	56.603	0.966	0.133	0.905	3.774	56.603	0.966	0.133	0.905	2.175	1.792	11.018	11.019	14.454	11.026	15.24	0.393	0.392	-1.392	0.389	-1.795	0	0	0	0	0	2.737	0.342	22.288	2.786	2.802	0.35	24.122	3.015	2.791	0.349	24.487	3.061	2.791	0.349	24.488	3.061	2.762	0.345	25.346	3.168	2.791	0.349	24.49	3.061	2.758	0.345	25.481	3.185	10	10	11	10	5	0	0	0	0	29.25	46.125	65.813	35.438	0	0	0	0	62	215.125	3.47	1.727	15.533	8.611	0	0	0	22.133	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	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
3-bromophenol	1	1.145	48.106	20.986	1.614	36	93.067	38	87.037	5	4.97	1.714	1.861	0.083	16.75	2	7	21.708	15.25	0.318	268	470.993	218	561.889	7.614	6.557	61	2.179	16.083	11.465	44.5	0	1.069	55	6.4	123	355	4.205	15.6	182	37.783	37.64	50.065	42.565	50.734	2.231	3.55	3.561	2.86	3.231	2.838	5.983	3.788	3.377	2.199	1.737	0.971	0.748	0.473	0.338	0.22	0.158	0.097	5.721	3.027	2.396	1.301	0.863	0.399	0.715	0.378	0.24	0.13	0.078	0.04	6.983	4.365	4.193	2.723	2.344	1.207	31.675	1.918	33.496	22.459	5.793	2.288	1.601	1.657	1.135	0.563	0.284	0.139	0.06	0.333	54	28	3.5	0.5	1.875	13	18	6	5	0.875	1	1.892	4.664	1.561	2.984	52.98	284.491	1.5	3.311	2.035	1.303	11.963	0.612	0.834	1.945	1.614	20.986	0.436	2.086	0.404	2.47	32.106	0.667	1.231	0.617	3.085	40.106	0.834	0.615	0.771	3.7	48.106	1	0	0.925	3.7	48.106	1	0	0.925	3.7	48.106	1	0	0.925	2.175	1.792	9.779	9.745	13.14	11.013	13.382	1.079	1.099	-0.676	0.395	-0.772	0	0	0	0	0	2.737	0.342	22.288	2.786	2.802	0.35	24.122	3.015	2.803	0.35	23.988	2.999	2.803	0.35	23.972	2.997	2.77	0.346	25.016	3.127	2.791	0.349	24.486	3.061	2.767	0.346	25.027	3.128	10	10	11	10	5	0	0	0	0	29.25	46.125	65.813	35.438	0	0	0	0	62	215.125	3.47	1.727	15.533	8.611	0	0	0	22.133	0	0	0	0	0	0	0	0	0	0	0	0	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	0	0	0	0	0	01101    0    0    0
3-chloro-4-fluorophenol	1	1.131	48.106	24.596	1.892	42	149.605	46	124.111	6	5.375	1.636	1.817	0.068	20.833	3	10	26.215	18.667	0.302	357	792.716	291	1205.556	8.654	11.269	84	2.333	19.533	13.401	62.667	0	1.06	80	7.567	162	481	5.636	20.895	243	54.157	53.772	82.871	57.826	89.293	2.346	3.619	3.639	2.594	3.433	2.45	6.853	4.198	3.873	2.86	1.817	1.332	0.761	0.466	0.323	0.22	0.14	0.095	5.191	2.718	2.006	1.193	0.66	0.344	0.577	0.302	0.167	0.092	0.051	0.025	6.353	3.91	3.502	2.238	1.799	0.922	29.809	1.975	41.235	27.765	6.522	2.334	1.405	1.691	0.906	0.585	0.322	0.135	0.071	0.667	67	35	3.889	0.593	2.889	15	33	9	10	0.881	1.53	2.037	5.021	2.725	3.149	73.349	421.796	1.585	3.434	2.138	1.354	14.143	0.597	0.819	1.921	1.892	24.596	0.511	1.808	0.473	2.969	38.596	0.802	0.732	0.742	3.335	43.351	0.901	0.366	0.834	3.7	48.106	1	0	0.925	3.7	48.106	1	0	0.925	3.7	48.106	1	0	0.925	2.246	1.792	12.544	12.455	19.618	13.372	21.361	1.23	1.278	-2.359	0.772	-3.162	0	0	0	0	0	2.863	0.318	26.535	2.948	2.964	0.329	29.318	3.258	2.959	0.329	29.399	3.267	2.96	0.329	29.362	3.262	2.911	0.323	31.184	3.465	2.955	0.328	29.711	3.301	2.9	0.322	31.383	3.487	12	13	13	14	7	1	0	0	0	35.25	52.875	82.688	50.625	7.594	0	0	0	78	272.531	3.494	2.193	17.382	9.566	0	0	0	26	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5	4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3	0	0	0	0	0	0	0	0	01101    0    0    0
3-chlorobenzonitrile	1	-0.055	48.106	20.454	1.573	40	109.605	43	105.111	5	5.663	1.742	1.876	0.059	18.833	2	9	26.614	19.556	0.319	373	690.272	311	930	8.834	8	88	2.444	19.15	13.142	67.667	0	1.487	88	7.4	164	500	5.807	21.505	247	57.776	57.663	64.236	61.281	63.392	2.232	3.35	3.355	3.086	3.199	3.119	6.69	4.326	3.546	2.622	1.931	1.331	0.743	0.481	0.322	0.219	0.149	0.102	5.391	2.862	2.059	1.189	0.748	0.401	0.599	0.318	0.187	0.099	0.058	0.031	7.19	4.614	3.954	2.885	2.199	1.532	29.483	2.046	39.948	27.765	6.125	2.52	1.446	1.715	0.954	0.548	0.307	0.152	0.074	0.667	71	37	4.111	0.593	2.84	15	41	12	6	1.187	1.53	2.15	5.005	2.948	3.146	77.395	440.417	1.352	3.832	2.225	1.35	14.183	0.558	0.781	1.735	1.573	20.454	0.425	2.127	0.377	2.192	28.496	0.592	1.508	0.526	3.085	40.106	0.834	0.615	0.74	3.7	48.106	1	0	0.887	3.7	48.106	1	0	0.887	3.7	48.106	1	0	0.887	2.2	1.792	13.232	13.206	14.701	14.051	14.477	0.79	0.804	-0.406	0.35	-0.407	0	0	0	0	0	2.85	0.317	28.08	3.12	2.962	0.329	29.15	3.239	2.97	0.33	28.804	3.2	2.97	0.33	28.793	3.199	2.958	0.329	29.297	3.255	2.963	0.329	29.131	3.237	2.961	0.329	29.198	3.244	11	12	13	13	7	3	0	0	0	38.25	59.625	92.813	65.813	60.75	0	0	0	77	362.75	4.711	3.222	17.549	9.534	0	0	0	26.324	0	0	0	0	0	0	0	0	0	0	0	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	01101    0    0    0
3-cresol	1	-0.063	64	20.349	1.272	36	94	38	90	5	4.97	1.714	1.861	0.083	17	2	7	21.708	15.25	0.318	268	486	218	613	7.614	6.557	61	2.179	16.083	11.465	44.5	0	1.069	55	6.4	123	355	4.205	15.6	182	43.583	43.588	52.005	43.594	53.695	2.231	3.173	3.173	2.773	3.172	2.707	5.983	3.788	3.377	2.199	1.737	0.971	0.748	0.473	0.338	0.22	0.158	0.097	4.757	2.545	1.839	1.002	0.628	0.306	0.595	0.318	0.184	0.1	0.057	0.031	5.983	3.788	3.377	2.199	1.737	0.971	23.304	1.918	33.496	19	5.321	1.969	1.332	1.31	0.954	0.563	0.284	0.139	0.06	0.333	54	28	3.5	0.5	1.875	13	18	6	5	0.875	1	1.892	4.664	1.561	2.984	52.98	284.491	1.5	3.311	2.035	1.303	11.963	0.612	0.834	1.945	1.272	20.349	0.318	2.728	0.299	2.272	36.349	0.568	1.728	0.535	3.203	51.245	0.801	0.797	0.754	3.703	59.245	0.926	0.297	0.872	3.703	59.245	0.926	0.297	0.872	3.703	59.245	0.926	0.297	0.872	2.175	1.792	11.291	11.292	13.637	11.294	14.127	0.25	0.249	-0.953	0.248	-1.195	0	0	0	0	0	2.737	0.342	22.288	2.786	2.802	0.35	24.122	3.015	2.788	0.349	24.576	3.072	2.788	0.349	24.576	3.072	2.767	0.346	25.155	3.144	2.788	0.349	24.577	3.072	2.764	0.345	25.236	3.155	10	10	11	10	5	0	0	0	0	29.25	46.125	65.813	35.438	0	0	0	0	62	215.125	3.47	1.727	15.533	8.611	0	0	0	22.133	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	0	0	0	01101    0    0    0
3-cyanoaniline	1	-0.47	58.603	21.442	1.429	40	118	43	114	5	5.663	1.742	1.876	0.059	19	2	9	26.614	19.556	0.319	373	752	311	1130	8.834	8	88	2.444	19.15	13.142	67.667	0	1.487	88	7.4	164	500	5.807	21.505	247	61.81	61.811	68.017	61.837	69.733	2.232	3.178	3.177	2.955	3.176	2.9	6.69	4.326	3.546	2.622	1.931	1.331	0.743	0.481	0.322	0.219	0.149	0.102	4.834	2.584	1.737	1.016	0.608	0.329	0.537	0.287	0.158	0.085	0.047	0.025	6.69	4.326	3.546	2.622	1.931	1.331	26.596	2.046	39.948	25.856	5.806	2.297	1.28	1.482	0.861	0.548	0.307	0.152	0.074	0.667	71	37	4.111	0.593	2.84	15	41	12	6	1.187	1.53	2.15	5.005	2.948	3.146	77.395	440.417	1.352	3.832	2.225	1.35	14.183	0.558	0.781	1.735	1.429	21.442	0.366	2.477	0.331	2.466	36.994	0.631	1.441	0.571	3.24	48.603	0.829	0.667	0.75	3.774	56.603	0.966	0.133	0.873	3.774	56.603	0.966	0.133	0.873	3.774	56.603	0.966	0.133	0.873	2.2	1.792	14.179	14.18	15.654	14.186	16.071	0.286	0.286	-0.878	0.281	-1.2	0	0	0	0	0	2.85	0.317	28.08	3.12	2.962	0.329	29.15	3.239	2.962	0.329	29.179	3.242	2.962	0.329	29.179	3.242	2.949	0.328	29.591	3.288	2.962	0.329	29.181	3.242	2.946	0.327	29.69	3.299	11	12	13	13	7	3	0	0	0	38.25	59.625	92.813	65.813	60.75	0	0	0	77	362.75	4.711	3.222	17.549	9.534	0	0	0	26.324	0	0	0	0	0	0	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	01101    0    0    0
3-cyanobenzaldehyde	1	-0.019	58.603	22.994	1.533	44	154	48	132	5	6.356	1.765	1.888	0.042	21.5	2	11	31.671	24.2	0.316	500	1108	424	1862	9.99	9.644	121	2.689	22.383	14.847	96.167	0	1.695	131.5	8.424	213	681	7.437	28.16	326	79.946	79.95	87.106	79.961	88.675	2.246	3.359	3.359	3.15	3.358	3.109	7.397	4.864	3.715	3.046	2.144	1.593	0.74	0.486	0.31	0.218	0.143	0.1	5.242	2.819	1.855	1.152	0.682	0.388	0.524	0.282	0.155	0.082	0.045	0.024	7.397	4.864	3.715	3.046	2.144	1.593	30.243	2.167	46.767	31.329	6.509	2.795	1.433	1.819	0.846	0.537	0.323	0.16	0.083	1	90	47	4.7	0.76	3.84	19	52	14	9	1.261	1.846	2.338	5.313	1.971	3.293	105.189	642.93	1.361	4.242	2.382	1.391	16.573	0.521	0.744	1.587	1.533	22.994	0.392	2.374	0.346	2.226	33.384	0.57	1.681	0.503	3.374	50.603	0.863	0.533	0.762	3.907	58.603	1	0	0.883	3.907	58.603	1	0	0.883	3.907	58.603	1	0	0.883	2.222	1.792	16.48	16.48	17.922	16.482	18.242	0.393	0.392	-1.392	0.389	-1.795	0	0	0	0	0	2.956	0.296	34.468	3.447	3.114	0.311	34.452	3.445	3.124	0.312	34.057	3.406	3.124	0.312	34.057	3.406	3.115	0.311	34.437	3.444	3.124	0.312	34.058	3.406	3.113	0.311	34.506	3.451	12	14	15	16	10	6	1	0	0	49.5	77.625	128.25	126.563	129.094	45.563	0	0	94	610.094	6.49	5.819	19.569	10.477	0	0	0	30.514	0	0	0	0	0	0	0	6	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	01101    0    0    0
3-cyanophenol	1	-0.065	53.303	22.042	1.574	40	134	43	122	5	5.663	1.742	1.876	0.059	19.5	2	9	26.614	19.556	0.319	373	816	311	1310	8.834	8	88	2.444	19.15	13.142	67.667	0	1.487	88	7.4	164	500	5.807	21.505	247	60.952	60.958	72.129	60.971	74.489	2.232	3.212	3.212	2.828	3.211	2.76	6.69	4.326	3.546	2.622	1.931	1.331	0.743	0.481	0.322	0.219	0.149	0.102	4.704	2.519	1.662	0.975	0.575	0.312	0.523	0.28	0.151	0.081	0.044	0.024	6.69	4.326	3.546	2.622	1.931	1.331	26.885	2.046	39.948	26.803	5.806	2.297	1.28	1.482	0.84	0.548	0.307	0.152	0.074	0.667	71	37	4.111	0.593	2.84	15	41	12	6	1.187	1.53	2.15	5.005	2.948	3.146	77.395	440.417	1.352	3.832	2.225	1.35	14.183	0.558	0.781	1.735	1.574	22.042	0.414	2.233	0.371	2.407	33.693	0.632	1.401	0.567	3.236	45.303	0.85	0.571	0.762	3.807	53.303	1	0	0.896	3.807	53.303	1	0	0.896	3.807	53.303	1	0	0.896	2.2	1.792	13.972	13.973	16.73	13.976	17.328	0.393	0.392	-1.392	0.389	-1.795	0	0	0	0	0	2.85	0.317	28.08	3.12	2.962	0.329	29.15	3.239	2.964	0.329	29.102	3.234	2.964	0.329	29.103	3.234	2.939	0.327	29.86	3.318	2.964	0.329	29.104	3.234	2.934	0.326	29.978	3.331	11	12	13	13	7	3	0	0	0	38.25	59.625	92.813	65.813	60.75	0	0	0	77	362.75	4.711	3.222	17.549	9.534	0	0	0	26.324	0	0	0	0	0	0	0	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	01101    0    0    0
3-cyanopyridine	1	-0.74	43.02	17.51	1.459	34	118	36	108	4	5.257	1.846	1.929	0.072	17	1	7	22.062	16	0.339	280	606	234	921	7.804	4.796	64	2.286	15.783	11.255	48.167	0	1.481	61	6.267	124	368	4.395	16.257	184	42.381	42.382	47.993	42.416	49.333	2.125	3.187	3.186	2.832	3.184	2.762	5.82	3.932	2.912	2.302	1.595	1.105	0.727	0.491	0.324	0.23	0.16	0.111	4.204	2.234	1.354	0.791	0.429	0.23	0.525	0.279	0.15	0.079	0.043	0.023	5.82	3.932	2.912	2.302	1.595	1.105	24.445	1.989	32.455	23.346	4.8	2.087	1.054	1.252	0.838	0.525	0.301	0.145	0.068	0.667	60	31	3.875	0.656	2	12	32	10	3	1.125	1.561	2.06	4.642	2.156	2.978	57.67	297.106	0.811	3.717	2.172	1.299	12.001	0.573	0.796	1.782	1.459	17.51	0.407	2.126	0.357	2.355	28.265	0.657	1.23	0.576	3.252	39.02	0.907	0.333	0.796	3.585	43.02	1	0	0.877	3.585	43.02	1	0	0.877	3.585	43.02	1	0	0.877	2.136	1.792	10.859	10.86	12.147	10.868	12.454	0.286	0.286	-0.878	0.281	-1.2	0	0	0	0	0	2.718	0.34	23.561	2.945	2.797	0.35	24.049	3.006	2.803	0.35	23.866	2.983	2.803	0.35	23.866	2.983	2.803	0.35	23.881	2.985	2.803	0.35	23.865	2.983	2.802	0.35	23.896	2.987	9	10	10	10	4	2	0	0	0	33.75	50.625	75.938	45.563	45.563	0	0	0	61	291.938	4.786	2.604	15.693	8.577	0	0	0	22.457	0	0	0	0	0	0	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	0	0	0	0	0	0	0	0	0	01101    0    0    0
3-ethoxy-4-methoxyphenol	1	-0.299	110.039	33.735	1.406	54	178	60	161	6	7.455	1.714	1.861	0.024	27	3	15	41.748	33.167	0.292	798	1502	686	2161	12.033	19.975	199	3.015	29.767	18.598	164.5	0	1.792	235.5	10.712	337	1176	10.673	42.88	521	143.75	143.806	250.826	143.884	272.312	2.399	3.362	3.36	2.026	3.359	1.878	8.975	5.774	4.635	3.586	2.823	2.088	0.748	0.481	0.309	0.199	0.134	0.091	7.203	3.774	2.268	1.447	0.934	0.556	0.6	0.314	0.151	0.08	0.044	0.024	8.975	5.774	4.635	3.586	2.823	2.088	37.247	2.334	62.802	33.51	9.194	4.21	2.296	3.225	0.943	0.542	0.323	0.181	0.099	1	112	59	4.917	0.778	5.889	23	122	24	15	1.528	1.855	2.48	5.867	3.252	3.552	163.684	1167.449	2	3.887	2.423	1.462	21.753	0.504	0.724	1.562	1.406	33.735	0.307	3.179	0.296	2.52	60.476	0.55	2.065	0.53	3.741	89.774	0.816	0.844	0.787	4.022	96.529	0.877	0.563	0.846	4.105	98.529	0.895	0.48	0.863	4.105	98.529	0.895	0.48	0.863	2.295	1.792	25.231	25.241	44.853	25.255	48.83	0.75	0.748	-2.859	0.745	-3.584	0	0	0	0	0	3.136	0.261	49.8	4.15	3.403	0.284	46.085	3.84	3.391	0.283	46.633	3.886	3.391	0.283	46.635	3.886	3.359	0.28	48.292	4.024	3.391	0.283	46.636	3.886	3.355	0.28	48.487	4.041	15	18	21	23	17	8	5	2	1	42.25	67.875	105.938	88.125	53.156	35.438	15.188	7.594	134	468.063	3.493	3.767	23.429	12.419	0	0	0	38.81	0	0	0	0	0	0	0	0	0	0	0	0	0	0	12	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	01101    0    0    0
3-ethylphenol	1	0.228	80.711	23.491	1.236	40	98	43	96	5	5.663	1.742	1.876	0.059	19	2	9	26.614	19.556	0.319	373	632	311	778	8.834	8	88	2.444	19.15	13.142	67.667	0	1.487	88	7.4	164	500	5.807	21.505	247	66.667	66.672	76.292	66.679	78.223	2.232	3.006	3.006	2.708	3.006	2.657	6.69	4.326	3.546	2.622	1.931	1.331	0.743	0.481	0.322	0.219	0.149	0.102	5.464	3.106	2.023	1.319	0.776	0.45	0.607	0.345	0.184	0.11	0.06	0.035	6.69	4.326	3.546	2.622	1.931	1.331	26.532	2.046	39.948	22.496	6.304	2.647	1.542	1.854	1.035	0.548	0.307	0.152	0.074	0.667	71	37	4.111	0.593	2.84	15	41	12	6	1.187	1.53	2.15	5.005	2.948	3.146	77.395	440.417	1.837	3.503	2.225	1.35	14.183	0.558	0.781	1.735	1.236	23.491	0.291	3.012	0.277	2.325	44.181	0.547	1.923	0.521	3.471	65.956	0.817	0.777	0.778	3.892	73.956	0.916	0.356	0.873	3.892	73.956	0.916	0.356	0.873	3.892	73.956	0.916	0.356	0.873	2.2	1.792	15.525	15.526	17.905	15.528	18.409	0.25	0.249	-0.953	0.248	-1.195	0	0	0	0	0	2.85	0.317	28.08	3.12	2.962	0.329	29.15	3.239	2.945	0.327	29.691	3.299	2.945	0.327	29.692	3.299	2.928	0.325	30.299	3.367	2.945	0.327	29.692	3.299	2.925	0.325	30.394	3.377	11	12	13	13	7	3	0	0	0	32.25	50.625	74.813	45.563	20.25	0	0	0	77	265	3.442	2.12	17.549	9.534	0	0	0	26.324	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	0	0	0	01101    0    0    0
3-iodophenol	1	1.119	48.106	20.986	1.614	36	93.024	38	86.622	5	4.97	1.714	1.861	0.083	16.4	2	7	21.708	15.25	0.318	268	468.98	218	554.733	7.614	6.557	61	2.179	16.083	11.465	44.5	0	1.069	55	6.4	123	355	4.205	15.6	182	37.376	37.25	49.056	43.513	48.998	2.231	3.582	3.592	2.909	3.177	2.924	5.983	3.788	3.377	2.199	1.737	0.971	0.748	0.473	0.338	0.22	0.158	0.097	6.292	3.313	2.726	1.479	1.003	0.454	0.787	0.414	0.273	0.148	0.091	0.045	7.483	4.654	4.602	2.985	2.647	1.325	36.871	1.918	33.496	22.459	6.036	2.457	1.746	1.854	1.242	0.563	0.284	0.139	0.06	0.333	54	28	3.5	0.5	1.875	13	18	6	5	0.875	1	1.892	4.664	1.561	2.984	52.98	284.491	1.5	3.311	2.035	1.303	11.963	0.612	0.834	1.945	1.614	20.986	0.436	2.086	0.404	2.47	32.106	0.667	1.231	0.617	3.085	40.106	0.834	0.615	0.771	3.7	48.106	1	0	0.925	3.7	48.106	1	0	0.925	3.7	48.106	1	0	0.925	2.175	1.792	9.682	9.653	12.888	11.272	12.967	1.137	1.155	-0.532	0.26	-0.523	0	0	0	0	0	2.737	0.342	22.288	2.786	2.802	0.35	24.122	3.015	2.803	0.35	23.943	2.993	2.803	0.35	23.929	2.991	2.771	0.346	24.939	3.117	2.789	0.349	24.57	3.071	2.768	0.346	24.894	3.112	10	10	11	10	5	0	0	0	0	29.25	46.125	65.813	35.438	0	0	0	0	62	215.125	3.47	1.727	15.533	8.611	0	0	0	22.133	0	0	0	0	0	0	0	0	0	0	0	0	0	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	0	0	0	0	01101    0    0    0
3-methoxy-	1	0.67	75.059	31.001	1.722	50	202	55	176	6	6.762	1.692	1.849	0.034	25.5	3	13	36.591	28.364	0.302	635	1456	541	2450	10.985	18.682	156	2.836	26.117	16.802	126.667	0	1.86	176.5	9.614	264	865	9.401	35.814	407	106.143	106.171	182.703	106.29	202.663	2.33	3.403	3.402	2.141	3.399	1.956	8.268	5.236	4.445	3.344	2.309	1.782	0.752	0.476	0.317	0.209	0.136	0.094	5.981	3.022	1.959	1.264	0.724	0.436	0.544	0.275	0.14	0.079	0.043	0.023	8.268	5.236	4.445	3.344	2.309	1.782	34.432	2.226	54.998	32.638	7.856	3.235	1.834	2.31	0.824	0.561	0.322	0.151	0.082	1	101	53	4.818	0.777	4.645	21	81	18	14	1.273	1.868	2.409	5.603	3.096	3.432	132.473	874.032	1.868	4.056	2.412	1.428	19.111	0.512	0.736	1.568	1.722	31.001	0.413	2.448	0.386	2.523	45.407	0.605	1.647	0.566	3.35	60.304	0.803	0.82	0.751	3.795	68.304	0.91	0.375	0.851	3.795	68.304	0.91	0.375	0.851	3.795	68.304	0.91	0.375	0.851	2.259	1.792	20.02	20.025	35.63	20.048	39.782	0.893	0.891	-3.298	0.886	-4.184	0	0	0	0	0	3.087	0.281	39.041	3.549	3.268	0.297	39.956	3.632	3.27	0.297	39.736	3.612	3.27	0.297	39.737	3.612	3.214	0.292	42.26	3.842	3.27	0.297	39.741	3.613	3.205	0.291	42.66	3.878	14	16	17	19	13	9	2	0	0	41.25	64.125	101.813	82.688	81	15.188	0	0	112	437.813	3.909	3.674	21.406	11.447	0	0	0	34.705	0	0	0	0	0	0	0	4	0	0	0	0	0	0	10	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	01101    0    0    0
3-methylnitrobenzene	1	0.054	69.487	28.184	1.658	46	166	50	150	6	6.068	1.667	1.835	0.048	22.5	3	11	31.367	23.4	0.303	486	1064	408	1633	9.861	15.133	117	2.6	22.717	15.07	92.833	0	1.686	122.5	8.567	207	648	7.743	28.41	314	80.714	80.724	118.951	80.808	130.735	2.32	3.352	3.351	2.416	3.348	2.231	7.56	4.698	4.276	2.92	2.087	1.572	0.756	0.47	0.329	0.209	0.139	0.098	5.573	2.91	2.096	1.212	0.742	0.424	0.557	0.291	0.161	0.087	0.049	0.027	7.56	4.698	4.276	2.92	2.087	1.572	30.089	2.108	47.811	26.962	6.906	2.585	1.633	1.785	0.873	0.574	0.307	0.143	0.078	0.667	80	42	4.2	0.64	3.68	17	64	12	11	1.185	1.522	2.225	5.326	2.371	3.299	100.103	623.09	1.846	3.916	2.262	1.393	16.543	0.544	0.767	1.708	1.658	28.184	0.406	2.43	0.377	2.343	39.835	0.573	1.744	0.533	3.22	54.732	0.788	0.868	0.733	3.69	62.732	0.903	0.397	0.84	3.69	62.732	0.903	0.397	0.84	3.69	62.732	0.903	0.397	0.84	2.243	1.792	16.698	16.7	25.06	16.717	27.817	0.643	0.642	-2.345	0.637	-2.989	0	0	0	0	0	2.988	0.299	32.054	3.205	3.123	0.312	34.415	3.442	3.121	0.312	34.357	3.436	3.121	0.312	34.357	3.436	3.088	0.309	35.75	3.575	3.121	0.312	34.36	3.436	3.077	0.308	36.073	3.607	13	14	15	16	9	6	0	0	0	38.25	59.625	92.813	65.813	60.75	0	0	0	93	366	3.935	3.078	19.386	10.495	0	0	0	30.514	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	0	0	0	01101    0    0    0
3-nitro-acetophenone	1	0.317	75.059	31.001	1.722	50	202	55	176	6	6.762	1.692	1.849	0.034	25.5	3	13	36.591	28.364	0.302	635	1456	541	2450	10.985	18.682	156	2.836	26.117	16.802	126.667	0	1.86	176.5	9.614	264	865	9.401	35.814	407	106.143	106.171	182.703	106.29	202.663	2.33	3.403	3.402	2.141	3.399	1.956	8.268	5.236	4.445	3.344	2.309	1.782	0.752	0.476	0.317	0.209	0.136	0.094	5.981	3.022	1.959	1.264	0.724	0.436	0.544	0.275	0.14	0.079	0.043	0.023	8.268	5.236	4.445	3.344	2.309	1.782	34.432	2.226	54.998	32.638	7.856	3.235	1.834	2.31	0.824	0.561	0.322	0.151	0.082	1	101	53	4.818	0.777	4.645	21	81	18	14	1.273	1.868	2.409	5.603	3.096	3.432	132.473	874.032	1.868	4.056	2.412	1.428	19.111	0.512	0.736	1.568	1.722	31.001	0.413	2.448	0.386	2.523	45.407	0.605	1.647	0.566	3.35	60.304	0.803	0.82	0.751	3.795	68.304	0.91	0.375	0.851	3.795	68.304	0.91	0.375	0.851	3.795	68.304	0.91	0.375	0.851	2.259	1.792	20.02	20.025	35.63	20.048	39.782	0.893	0.891	-3.298	0.886	-4.184	0	0	0	0	0	3.087	0.281	39.041	3.549	3.268	0.297	39.956	3.632	3.27	0.297	39.736	3.612	3.27	0.297	39.737	3.612	3.214	0.292	42.26	3.842	3.27	0.297	39.741	3.613	3.205	0.291	42.66	3.878	14	16	17	19	13	9	2	0	0	41.25	64.125	101.813	82.688	81	15.188	0	0	112	437.813	3.909	3.674	21.406	11.447	0	0	0	34.705	0	0	0	0	0	0	0	4	0	0	0	0	0	0	10	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	01101    0    0    0
3-nitro-benzaldehyde	1	0.14	64	27.984	1.749	50	210	55	176	6	6.762	1.692	1.849	0.034	25.5	3	13	36.591	28.364	0.302	635	1569	541	2905	10.985	18.682	156	2.836	26.117	16.802	126.667	0	1.86	176.5	9.614	264	865	9.401	35.814	407	100.893	100.907	149.782	101.006	164.189	2.33	3.54	3.54	2.558	3.537	2.371	8.268	5.236	4.445	3.344	2.309	1.782	0.752	0.476	0.317	0.209	0.136	0.094	5.559	2.934	1.97	1.217	0.712	0.419	0.505	0.267	0.141	0.076	0.042	0.022	8.268	5.236	4.445	3.344	2.309	1.782	34.024	2.226	54.998	32.749	7.573	3.038	1.692	2.091	0.8	0.561	0.322	0.151	0.082	1	101	53	4.818	0.777	4.645	21	81	18	14	1.273	1.868	2.409	5.603	3.096	3.432	132.473	874.032	1.573	4.3	2.412	1.428	19.111	0.512	0.736	1.568	1.749	27.984	0.437	2.251	0.395	2.524	40.39	0.631	1.476	0.57	3.375	54	0.844	0.625	0.762	3.875	62	0.969	0.125	0.875	3.875	62	0.969	0.125	0.875	3.875	62	0.969	0.125	0.875	2.259	1.792	18.889	18.892	28.738	18.911	31.821	0.893	0.891	-3.298	0.886	-4.184	0	0	0	0	0	3.087	0.281	39.041	3.549	3.268	0.297	39.956	3.632	3.28	0.298	39.332	3.576	3.28	0.298	39.332	3.576	3.234	0.294	41.32	3.756	3.28	0.298	39.336	3.576	3.222	0.293	41.743	3.795	14	16	17	19	13	9	2	0	0	49.5	77.625	128.25	126.563	129.094	45.563	0	0	112	613.344	5.476	5.653	21.406	11.447	0	0	0	34.705	0	0	0	0	0	0	0	5	0	0	0	0	0	0	12	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	01101    0    0    0
3-nitro-benzamide	1	-0.193	75.059	33.143	1.841	56	226	62	198	7	7.167	1.636	1.817	0.028	28	4	15	41.681	32.833	0.29	792	1920	678	3586	11.962	35.398	197	2.985	30.017	18.785	162.5	0	2.011	232	10.829	323	1085	11.392	44.219	502	130.125	130.141	190.654	130.279	208.368	2.402	3.601	3.6	2.632	3.597	2.445	9.138	5.609	5.175	3.641	2.478	1.943	0.761	0.467	0.323	0.202	0.13	0.088	6.059	3.153	2.172	1.341	0.773	0.47	0.505	0.263	0.136	0.075	0.041	0.021	9.138	5.609	5.175	3.641	2.478	1.943	36.419	2.287	63.598	38.366	8.524	3.217	1.955	2.286	0.788	0.581	0.32	0.142	0.08	1	112	59	4.917	0.778	5.444	25	94	16	21	1.258	1.855	2.474	5.864	1.555	3.559	163.253	1155.305	1.855	4.311	2.443	1.46	21.824	0.504	0.728	1.539	1.841	33.143	0.442	2.329	0.404	3.059	55.059	0.734	1.111	0.672	3.503	63.059	0.84	0.667	0.769	3.948	71.059	0.947	0.222	0.867	3.948	71.059	0.947	0.222	0.867	3.948	71.059	0.947	0.222	0.867	2.288	1.792	22.424	22.427	33.634	22.452	37.099	1.036	1.034	-3.738	1.026	-4.784	0	0	0	0	0	3.214	0.268	43.446	3.62	3.415	0.285	45.667	3.806	3.419	0.285	45.301	3.775	3.419	0.285	45.302	3.775	3.373	0.281	47.65	3.971	3.419	0.285	45.308	3.776	3.361	0.28	48.147	4.012	16	18	19	22	17	12	4	0	0	54	84.375	141.75	151.875	159.469	68.344	0	0	132	722.063	5.47	6.653	23.242	12.42	0	0	0	38.895	0	0	0	0	0	0	5	17	0	0	0	0	0	0	12	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	01101    0    0    0
3-nitro-benzoic_acid	1	-1.089	69.487	30.226	1.778	56	242	62	206	7	7.167	1.636	1.817	0.028	28.5	4	15	41.681	32.833	0.29	792	2018	678	3950	11.962	35.398	197	2.985	30.017	18.785	162.5	0	2.011	232	10.829	323	1085	11.392	44.219	502	128.946	128.968	196.307	129.089	214.907	2.402	3.625	3.624	2.572	3.622	2.385	9.138	5.609	5.175	3.641	2.478	1.943	0.761	0.467	0.323	0.202	0.13	0.088	5.929	3.088	2.113	1.304	0.753	0.454	0.494	0.257	0.132	0.072	0.04	0.021	9.138	5.609	5.175	3.641	2.478	1.943	36.708	2.287	63.598	39.443	8.524	3.217	1.955	2.286	0.772	0.581	0.32	0.142	0.08	1	112	59	4.917	0.778	5.444	25	94	16	21	1.258	1.855	2.474	5.864	1.555	3.559	163.253	1155.305	1.855	4.311	2.443	1.46	21.824	0.504	0.728	1.539	1.778	30.226	0.435	2.309	0.396	3.029	51.487	0.741	1.059	0.674	3.499	59.487	0.856	0.588	0.779	3.97	67.487	0.971	0.118	0.884	3.97	67.487	0.971	0.118	0.884	3.97	67.487	0.971	0.118	0.884	2.288	1.792	22.198	22.202	34.701	22.223	38.319	1.143	1.14	-4.252	1.134	-5.378	0	0	0	0	0	3.214	0.268	43.446	3.62	3.415	0.285	45.667	3.806	3.421	0.285	45.208	3.767	3.421	0.285	45.209	3.767	3.368	0.281	47.892	3.991	3.421	0.285	45.214	3.768	3.357	0.28	48.391	4.033	16	18	19	22	17	12	4	0	0	54	84.375	141.75	151.875	159.469	68.344	0	0	132	722.063	5.47	6.653	23.242	12.42	0	0	0	38.895	0	0	0	0	0	0	0	10	0	0	0	0	0	0	24	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	01101    0    0    0
3-nitro-phenol	1	0.506	58.603	26.729	1.782	46	190	50	166	6	6.068	1.667	1.835	0.048	23.5	3	11	31.367	23.4	0.303	486	1204	408	2149	9.861	15.133	117	2.6	22.717	15.07	92.833	0	1.686	122.5	8.567	207	648	7.743	28.41	314	78.464	78.479	127.529	78.571	141.485	2.32	3.424	3.423	2.282	3.419	2.089	7.56	4.698	4.276	2.92	2.087	1.572	0.756	0.47	0.329	0.209	0.139	0.098	5.02	2.634	1.777	1.041	0.607	0.342	0.502	0.263	0.137	0.074	0.04	0.021	7.56	4.698	4.276	2.92	2.087	1.572	30.666	2.108	47.811	29.996	6.867	2.56	1.613	1.758	0.79	0.574	0.307	0.143	0.078	0.667	80	42	4.2	0.64	3.68	17	64	12	11	1.185	1.522	2.225	5.326	2.371	3.299	100.103	623.09	1.846	3.916	2.262	1.393	16.543	0.544	0.767	1.708	1.782	26.729	0.456	2.125	0.419	2.707	40.603	0.693	1.2	0.637	3.24	48.603	0.829	0.667	0.763	3.774	56.603	0.966	0.133	0.888	3.774	56.603	0.966	0.133	0.888	3.774	56.603	0.966	0.133	0.888	2.243	1.792	16.188	16.192	26.904	16.211	30.085	0.893	0.891	-3.298	0.886	-4.184	0	0	0	0	0	2.988	0.299	32.054	3.205	3.123	0.312	34.415	3.442	3.126	0.313	34.161	3.416	3.126	0.313	34.162	3.416	3.08	0.308	36.15	3.615	3.126	0.313	34.165	3.417	3.071	0.307	36.51	3.651	13	14	15	16	9	6	0	0	0	38.25	59.625	92.813	65.813	60.75	0	0	0	93	366	3.935	3.078	19.386	10.495	0	0	0	30.514	0	0	0	0	0	0	0	4	0	0	0	0	0	0	10	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	01101    0    0    0
3-nitro-toluol	1	-0.22	75.059	31.001	1.722	50	194	55	164	6	6.762	1.692	1.849	0.034	25.5	3	13	36.591	28.364	0.302	635	1484	541	2602	10.985	18.682	156	2.836	26.117	16.802	126.667	0	1.86	176.5	9.614	264	865	9.401	35.814	407	110.643	110.66	165.547	110.763	181.161	2.33	3.282	3.281	2.348	3.279	2.177	8.268	5.236	4.445	3.344	2.309	1.782	0.752	0.476	0.317	0.209	0.136	0.094	5.727	3.08	2.085	1.304	0.768	0.458	0.521	0.28	0.149	0.081	0.045	0.024	8.268	5.236	4.445	3.344	2.309	1.782	34.024	2.226	54.998	32.638	7.856	3.235	1.834	2.31	0.84	0.561	0.322	0.151	0.082	1	101	53	4.818	0.777	4.645	21	81	18	14	1.273	1.868	2.409	5.603	3.096	3.432	132.473	874.032	1.868	4.056	2.412	1.428	19.111	0.512	0.736	1.568	1.722	31.001	0.413	2.448	0.386	2.642	47.549	0.633	1.528	0.592	3.503	63.059	0.84	0.667	0.786	3.948	71.059	0.947	0.222	0.885	3.948	71.059	0.947	0.222	0.885	3.948	71.059	0.947	0.222	0.885	2.259	1.792	20.964	20.967	32.058	20.987	35.351	0.893	0.891	-3.298	0.886	-4.184	0	0	0	0	0	3.087	0.281	39.041	3.549	3.268	0.297	39.956	3.632	3.264	0.297	39.938	3.631	3.264	0.297	39.939	3.631	3.222	0.293	41.961	3.815	3.264	0.297	39.942	3.631	3.212	0.292	42.356	3.851	14	16	17	19	13	9	2	0	0	41.25	64.125	101.813	82.688	81	15.188	0	0	112	437.813	3.909	3.674	21.406	11.447	0	0	0	34.705	0	0	0	0	0	0	0	5	0	0	0	0	0	0	12	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	01101    0    0    0
3-tert-butylphenol	1	0.73	116.096	29.574	1.183	54	112	59	114	8	6.356	1.59	1.782	0.042	23	4	13	36.049	26.909	0.283	607	948	509	1120	10.79	29.682	148	2.691	26.783	17.247	120	0	1.782	158.5	9.9	252	799	10.012	36.314	383	118.833	118.84	130.864	118.848	133.278	2.461	3.11	3.11	2.889	3.11	2.85	8.483	4.999	5.335	3.161	2.221	1.763	0.771	0.454	0.333	0.198	0.131	0.093	7.257	3.795	3.8	1.712	0.972	0.624	0.66	0.345	0.238	0.107	0.057	0.033	8.483	4.999	5.335	3.161	2.221	1.763	30.571	2.136	57.083	25.537	8.28	2.667	2.055	2.007	1.035	0.604	0.301	0.132	0.076	0.667	89	47	4.273	0.661	4.099	19	87	15	18	1.16	1.495	2.25	5.618	2.845	3.438	123.776	831.528	1.573	3.72	2.247	1.43	19.063	0.551	0.775	1.766	1.183	29.574	0.255	3.461	0.246	2.209	55.236	0.476	2.434	0.46	2.992	74.812	0.644	1.651	0.622	3.312	82.812	0.713	1.331	0.689	3.312	82.812	0.713	1.331	0.689	3.312	82.812	0.713	1.331	0.689	2.318	1.792	22.376	22.378	24.909	22.379	25.452	0.25	0.249	-0.953	0.248	-1.195	0	0	0	0	0	3.1	0.282	36.95	3.359	3.277	0.298	40.038	3.64	3.267	0.297	40.619	3.693	3.267	0.297	40.619	3.693	3.248	0.295	41.331	3.757	3.267	0.297	40.62	3.693	3.244	0.295	41.454	3.769	16	16	17	19	11	9	0	0	0	38.25	59.625	92.813	65.813	60.75	0	0	0	110	367.75	3.343	2.906	21.156	11.477	0	0	0	34.705	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	0	0	0	01101    0    0    0
32-tolunitrile	1	-0.25	64	20.349	1.272	40	110	43	106	5	5.663	1.742	1.876	0.059	18.5	2	9	26.614	19.556	0.319	373	696	311	950	8.834	8	88	2.444	19.15	13.142	67.667	0	1.487	88	7.4	164	500	5.807	21.505	247	62.952	62.953	64.504	62.959	64.933	2.232	3.133	3.133	3.077	3.133	3.061	6.69	4.326	3.546	2.622	1.931	1.331	0.743	0.481	0.322	0.219	0.149	0.102	5.257	2.795	1.981	1.147	0.715	0.383	0.584	0.311	0.18	0.096	0.055	0.029	6.69	4.326	3.546	2.622	1.931	1.331	26.308	2.046	39.948	23.821	5.844	2.323	1.3	1.509	0.932	0.548	0.307	0.152	0.074	0.667	71	37	4.111	0.593	2.84	15	41	12	6	1.187	1.53	2.15	5.005	2.948	3.146	77.395	440.417	1.352	3.832	2.225	1.35	14.183	0.558	0.781	1.735	1.272	20.349	0.318	2.728	0.29	1.921	30.739	0.48	2.079	0.437	3.078	49.245	0.769	0.922	0.701	3.578	57.245	0.894	0.422	0.815	3.703	59.245	0.926	0.297	0.843	3.703	59.245	0.926	0.297	0.843	2.2	1.792	14.461	14.461	14.767	14.462	14.853	0.143	0.143	-0.439	0.14	-0.6	0	0	0	0	0	2.85	0.317	28.08	3.12	2.962	0.329	29.15	3.239	2.959	0.329	29.277	3.253	2.959	0.329	29.277	3.253	2.958	0.329	29.319	3.258	2.959	0.329	29.278	3.253	2.958	0.329	29.329	3.259	11	12	13	13	7	3	0	0	0	38.25	59.625	92.813	65.813	60.75	0	0	0	77	362.75	4.711	3.222	17.549	9.534	0	0	0	26.324	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	0	0	0	01101    0    0    0
4-6-dinitro-2-methylphenol	1	1.721	86.439	37.668	1.883	68	302	78	264	9	7.978	1.556	1.768	0.019	34	6	21	51.679	40.857	0.257	1124	2916	960	5887	13.702	126.645	286	3.143	38.85	23.083	236	0	1.74	345.5	13.51	464	1590	14.576	61	730	196.274	196.31	325.48	196.577	363.518	2.661	3.85	3.85	2.511	3.845	2.283	10.878	6.43	6.22	4.621	3.198	2.522	0.777	0.459	0.311	0.193	0.118	0.079	7.129	3.556	2.645	1.673	0.987	0.591	0.509	0.254	0.132	0.07	0.037	0.018	10.878	6.43	6.22	4.621	3.198	2.522	42.957	2.377	83.489	46.85	10.406	3.595	1.994	2.672	0.762	0.6	0.345	0.16	0.093	0.5	134	71	5.071	0.663	7.265	30	152	22	41	1.197	1.577	2.496	6.342	3.093	3.781	227.127	1813.887	1.842	4.528	2.443	1.518	27.594	0.524	0.749	1.652	1.883	37.668	0.436	2.439	0.406	3.041	60.829	0.704	1.28	0.655	3.484	69.684	0.806	0.838	0.75	3.684	73.684	0.852	0.638	0.793	3.884	77.684	0.899	0.438	0.836	3.884	77.684	0.899	0.438	0.836	2.38	1.792	29.037	29.042	49.409	29.082	55.652	1.536	1.532	-5.644	1.523	-7.173	0	0	0	0	0	3.39	0.242	56.211	4.015	3.685	0.263	58.371	4.169	3.689	0.263	58.068	4.148	3.689	0.263	58.069	4.148	3.633	0.26	61.867	4.419	3.689	0.263	58.077	4.148	3.621	0.259	62.59	4.471	20	24	27	32	27	18	6	0	0	59.25	95.625	160.313	177.188	167.063	68.344	0	0	182	796.781	4.378	6.932	26.933	14.396	0	0	0	46.629	0	0	0	0	0	0	4	28	0	0	0	0	0	0	44	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	01101    0    0    0
4-acetamidophenol	1	-0.82	86.439	31.909	1.595	50	162	53	146	6	6.762	1.692	1.849	0.034	24.5	3	11	37.263	30.182	0.328	679	1385	589	2237	11.226	19.261	166	3.018	25.652	16.586	134.667	0	2.349	204	9.457	262	864	9.592	37.981	409	121.821	121.836	170.131	121.979	182.118	2.171	2.967	2.966	2.186	2.963	2.051	8.268	5.182	4.755	2.94	2.231	1.746	0.752	0.471	0.34	0.21	0.139	0.097	6.165	3.249	2.228	1.188	0.748	0.454	0.56	0.295	0.159	0.085	0.047	0.025	8.268	5.182	4.755	2.94	2.231	1.746	32.652	2.272	53.686	29.65	7.92	3.28	2.495	2.362	0.886	0.565	0.273	0.137	0.081	0.75	115	60	5.455	1.041	5.14	22	90	18	12	1.455	1.981	2.587	5.569	2.664	3.431	142.3	924.463	1.936	3.944	2.548	1.42	19.301	0.466	0.692	1.351	1.595	31.909	0.369	2.726	0.348	2.939	58.787	0.68	1.383	0.641	3.484	69.684	0.806	0.838	0.76	3.684	73.684	0.852	0.638	0.804	3.684	73.684	0.852	0.638	0.804	3.684	73.684	0.852	0.638	0.804	2.22	1.792	23.085	23.087	32.36	23.114	34.663	0.643	0.642	-2.345	0.637	-2.989	0	0	0	0	0	3.096	0.281	39.744	3.613	3.267	0.297	39.568	3.597	3.262	0.297	39.68	3.607	3.262	0.297	39.681	3.607	3.248	0.295	40.333	3.667	3.262	0.297	39.681	3.607	3.246	0.295	40.402	3.673	14	14	16	18	12	10	4	0	0	35.25	57.375	92.813	67.5	65.813	45.563	0	0	110	415.813	3.78	3.448	21.393	11.414	0	0	0	35.181	0	0	0	0	0	0	0	5	0	0	0	0	0	0	7	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	01101    0    0    0
4-acetylbenzonitrile	1	-0.37	75.059	26.878	1.493	50	162	55	146	6	6.762	1.692	1.849	0.034	23.5	3	13	36.976	29.455	0.32	659	1365	565	2213	11.128	18.894	162	2.945	25.919	16.729	127.667	0	1.951	195	9.557	258	822	9.471	37.505	407	110.607	110.611	118.563	110.623	120.306	2.243	3.283	3.283	3.113	3.283	3.078	8.268	5.236	4.433	3.412	2.263	1.559	0.752	0.476	0.317	0.213	0.141	0.087	6.165	3.249	2.245	1.421	0.779	0.459	0.56	0.295	0.16	0.089	0.049	0.026	8.268	5.236	4.433	3.412	2.263	1.559	32.349	2.245	54.524	31.415	7.496	2.984	1.654	2.034	0.886	0.564	0.322	0.139	0.071	0.75	113	59	5.364	1.124	5.669	23	71	19	14	1.273	1.936	2.541	5.574	2.914	3.428	139.757	902.971	1.677	4.266	2.504	1.422	19.271	0.487	0.714	1.432	1.493	26.878	0.358	2.677	0.324	2.433	43.798	0.584	1.737	0.527	3.239	58.304	0.777	0.931	0.702	3.461	62.304	0.83	0.709	0.75	3.461	62.304	0.83	0.709	0.75	3.461	62.304	0.83	0.709	0.75	2.251	1.792	20.984	20.985	22.405	20.987	22.725	0.393	0.392	-1.392	0.389	-1.795	0	0	0	0	0	3.095	0.281	39.103	3.555	3.261	0.296	39.929	3.63	3.259	0.296	39.922	3.629	3.259	0.296	39.922	3.629	3.255	0.296	40.277	3.662	3.259	0.296	39.922	3.629	3.253	0.296	40.347	3.668	14	16	16	18	16	10	0	0	0	54	81	131.625	174.656	205.031	0	0	0	112	705.313	6.297	6.69	21.405	11.429	0	0	0	34.705	0	0	0	0	0	0	0	7	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	01101    0    0    0
4-aminophenol	1	-0.076	58.603	23.442	1.563	36	102	38	98	5	4.97	1.714	1.861	0.083	17.5	2	7	21.826	15.5	0.327	272	542	222	775	7.663	6.481	62	2.214	16.033	11.443	44.667	0	1.14	57.5	6.383	122	349	4.224	15.933	182	43.25	43.255	55.746	43.279	58.562	2.192	3.178	3.177	2.618	3.176	2.52	5.983	3.788	3.365	2.305	1.427	1.305	0.748	0.473	0.337	0.23	0.143	0.109	4.334	2.334	1.592	0.893	0.474	0.308	0.542	0.292	0.159	0.089	0.047	0.026	5.983	3.788	3.365	2.305	1.427	1.305	23.592	1.924	33.373	18.641	5.283	1.944	1.311	1.283	0.875	0.567	0.288	0.122	0.08	0.667	58	30	3.75	0.75	2.25	14	12	6	5	0.875	1.5	1.991	4.649	0.811	2.981	55.735	288.266	1.5	3.311	2.117	1.3	12.023	0.597	0.823	1.848	1.563	23.442	0.4	2.344	0.375	2.707	40.603	0.693	1.2	0.649	2.974	44.603	0.761	0.933	0.713	3.24	48.603	0.829	0.667	0.777	3.24	48.603	0.829	0.667	0.777	3.24	48.603	0.829	0.667	0.777	2.17	1.792	11.246	11.248	14.721	11.254	15.514	0.393	0.392	-1.392	0.389	-1.795	0	0	0	0	0	2.742	0.343	22.228	2.778	2.797	0.35	24.112	3.014	2.785	0.348	24.494	3.062	2.785	0.348	24.494	3.062	2.756	0.344	25.359	3.17	2.785	0.348	24.497	3.062	2.751	0.344	25.494	3.187	10	10	10	12	4	0	0	0	0	29.25	43.875	72.563	30.375	0	0	0	0	62	214.563	3.461	1.72	15.533	8.599	0	0	0	22.133	0	0	0	0	0	0	0	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	01101    0    0    0
4-bromo-2-6-dimethylphenol	1	1.167	80.711	28.181	1.483	48	109.067	54	109.037	7	5.781	1.579	1.783	0.056	20.75	4	13	30.765	22	0.281	456	714.326	372	797.074	9.613	20.125	110	2.444	23.283	15.422	84	0	0.962	107.5	8.8	208	634	7.095	26.524	314	75.626	75.442	91.416	81.774	92.277	2.487	3.647	3.654	3.14	3.425	3.121	7.724	4.609	4.39	3.343	2.356	1.305	0.772	0.461	0.314	0.209	0.139	0.082	7.566	3.86	3.304	1.914	1.59	0.586	0.757	0.386	0.236	0.12	0.094	0.037	8.724	5.186	5.207	3.815	3.099	1.734	36.603	2.027	49.681	24.306	7.766	2.725	1.595	2.116	1.158	0.597	0.342	0.153	0.065	0.667	76	40	4	0.4	3.6	18	40	10	17	0.861	1.371	2.063	5.35	1.895	3.301	92.854	588.526	1.522	3.543	2.136	1.399	16.45	0.597	0.818	1.963	1.483	28.181	0.349	2.765	0.333	2.669	50.711	0.628	1.579	0.599	3.011	57.201	0.709	1.237	0.675	3.011	57.201	0.709	1.237	0.675	3.011	57.201	0.709	1.237	0.675	3.011	57.201	0.709	1.237	0.675	2.307	1.792	15.794	15.758	19.247	17.065	19.506	1.079	1.099	-0.676	0.395	-0.772	0	0	0	0	0	2.98	0.298	31.09	3.109	3.123	0.312	34.766	3.477	3.112	0.311	35.21	3.521	3.112	0.311	35.197	3.52	3.09	0.309	36.234	3.623	3.106	0.311	35.661	3.566	3.086	0.309	36.262	3.626	14	16	17	16	11	2	0	0	0	41.25	64.125	92.813	75.938	15.188	0	0	0	96	337.813	3.519	2.727	19.225	10.536	0	0	0	29.867	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
4-bromo-3-5-dimethylphenol	1	1.268	80.711	28.181	1.483	48	109.067	54	109.037	7	5.781	1.579	1.783	0.056	20.75	4	13	30.765	22	0.281	456	723.808	372	816.037	9.613	20.125	110	2.444	23.283	15.422	84	0	0.962	107.5	8.8	208	634	7.095	26.524	314	75.626	75.442	91.416	81.774	92.277	2.487	3.655	3.663	3.147	3.424	3.13	7.724	4.609	4.39	3.343	2.356	1.305	0.772	0.461	0.314	0.209	0.139	0.082	7.566	3.86	3.187	2.672	1.152	0.603	0.757	0.386	0.228	0.167	0.068	0.038	8.724	5.186	5.057	4.482	2.628	1.769	36.603	2.027	49.681	24.306	7.766	2.725	1.595	2.116	1.158	0.597	0.342	0.153	0.065	0.667	76	40	4	0.4	3.6	18	40	10	17	0.861	1.371	2.063	5.35	1.895	3.301	92.854	588.526	1.522	3.543	2.136	1.399	16.45	0.597	0.818	1.963	1.483	28.181	0.349	2.765	0.333	2.669	50.711	0.628	1.579	0.599	3.011	57.201	0.709	1.237	0.675	3.011	57.201	0.709	1.237	0.675	3.011	57.201	0.709	1.237	0.675	3.011	57.201	0.709	1.237	0.675	2.307	1.792	15.852	15.819	19.327	17.057	19.609	1.079	1.099	-0.676	0.395	-0.772	0	0	0	0	0	2.98	0.298	31.09	3.109	3.123	0.312	34.766	3.477	3.107	0.311	35.246	3.525	3.107	0.311	35.235	3.524	3.086	0.309	36.24	3.624	3.106	0.311	35.658	3.566	3.082	0.308	36.271	3.627	14	16	17	16	11	2	0	0	0	41.25	64.125	92.813	75.938	15.188	0	0	0	96	337.813	3.519	2.727	19.225	10.536	0	0	0	29.867	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
4-bromo-nitrobenzene	1	0.559	53.303	27.793	1.985	46	165.067	50	147.037	6	6.068	1.667	1.835	0.048	22.25	3	11	31.601	24	0.316	498	1063.364	420	1560.111	9.95	14.967	120	2.667	22.6	15.023	93.333	0	1.74	131	8.531	204	628	7.786	29.314	314	75.257	75.077	118.456	81.485	128.928	2.26	3.509	3.516	2.417	3.306	2.253	7.56	4.698	4.264	3.003	1.953	1.449	0.756	0.47	0.328	0.215	0.139	0.091	6.537	3.392	2.649	1.566	0.827	0.606	0.654	0.339	0.204	0.112	0.059	0.038	8.56	5.276	5.08	3.581	2.286	1.877	38.461	2.119	47.528	28.074	7.381	2.905	1.883	2.144	1.018	0.577	0.307	0.129	0.072	1	88	46	4.6	1	4	18	60	14	11	1.185	1.971	2.344	5.306	2.446	3.296	105.49	636.675	1.846	3.916	2.329	1.389	16.643	0.525	0.751	1.597	1.985	27.793	0.521	1.822	0.476	2.522	35.303	0.662	1.286	0.605	2.807	39.303	0.737	1	0.673	3.093	43.303	0.812	0.714	0.742	3.093	43.303	0.812	0.714	0.742	3.093	43.303	0.812	0.714	0.742	2.236	1.792	15.529	15.491	25.057	16.923	27.566	1.471	1.491	-2.068	0.784	-2.566	0	0	0	0	0	2.995	0.3	31.977	3.198	3.117	0.312	34.393	3.439	3.132	0.313	33.661	3.366	3.132	0.313	33.642	3.364	3.085	0.308	35.629	3.563	3.117	0.312	34.257	3.426	3.075	0.307	35.903	3.59	13	14	14	16	12	4	0	0	0	38.25	57.375	92.813	81	45.563	0	0	0	93	363.75	3.911	3.053	19.386	10.481	0	0	0	30.514	0	0	0	0	0	0	0	0	0	0	0	0	5	0	0	0	0	0	0	12	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
4-bromobenzonitrile	1	0.29	48.106	20.454	1.573	40	109.067	43	103.037	5	5.663	1.742	1.876	0.059	18.25	2	9	26.799	20	0.331	381	689.808	319	895.926	8.909	8	90	2.5	19.067	13.108	68	0	1.544	93.5	7.374	162	487	5.838	22.124	247	57.657	57.488	63.62	63.117	62.883	2.18	3.336	3.344	3.095	3.112	3.123	6.69	4.326	3.534	2.713	1.737	1.374	0.743	0.481	0.321	0.226	0.145	0.098	6.221	3.277	2.534	1.502	0.789	0.605	0.691	0.364	0.23	0.125	0.066	0.043	7.69	4.903	4.351	3.29	2.071	1.845	34.679	2.056	39.746	24.996	6.317	2.657	1.549	1.865	1.092	0.552	0.308	0.136	0.078	1	77	40	4.444	0.938	3.333	16	36	12	6	1.187	1.975	2.25	4.986	2.725	3.143	81.005	448.744	1.352	3.832	2.296	1.346	14.268	0.54	0.768	1.63	1.573	20.454	0.425	2.127	0.377	2.192	28.496	0.592	1.508	0.526	2.777	36.106	0.751	0.923	0.666	3.085	40.106	0.834	0.615	0.74	3.085	40.106	0.834	0.615	0.74	3.085	40.106	0.834	0.615	0.74	2.194	1.792	13.249	13.211	14.609	14.56	14.411	0.971	0.992	-0.162	0.287	-0.177	0	0	0	0	0	2.856	0.317	28.05	3.117	2.956	0.328	29.138	3.238	2.968	0.33	28.652	3.184	2.969	0.33	28.634	3.182	2.957	0.329	29.14	3.238	2.955	0.328	29.194	3.244	2.959	0.329	29.041	3.227	11	12	12	14	8	2	0	0	0	38.25	57.375	92.813	81	45.563	0	0	0	77	360.5	4.682	3.197	17.55	9.52	0	0	0	26.324	0	0	0	0	0	0	0	0	0	0	0	0	6	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	01101    0    0    0
4-bromonitrobenzene	1	0.38	53.303	27.793	1.985	46	165.067	50	147.037	6	6.068	1.667	1.835	0.048	22.25	3	11	31.601	24	0.316	498	1063.364	420	1560.111	9.95	14.967	120	2.667	22.6	15.023	93.333	0	1.74	131	8.531	204	628	7.786	29.314	314	75.257	75.077	118.456	81.485	128.928	2.26	3.509	3.516	2.417	3.306	2.253	7.56	4.698	4.264	3.003	1.953	1.449	0.756	0.47	0.328	0.215	0.139	0.091	6.537	3.392	2.649	1.566	0.827	0.606	0.654	0.339	0.204	0.112	0.059	0.038	8.56	5.276	5.08	3.581	2.286	1.877	38.461	2.119	47.528	28.074	7.381	2.905	1.883	2.144	1.018	0.577	0.307	0.129	0.072	1	88	46	4.6	1	4	18	60	14	11	1.185	1.971	2.344	5.306	2.446	3.296	105.49	636.675	1.846	3.916	2.329	1.389	16.643	0.525	0.751	1.597	1.985	27.793	0.521	1.822	0.476	2.522	35.303	0.662	1.286	0.605	2.807	39.303	0.737	1	0.673	3.093	43.303	0.812	0.714	0.742	3.093	43.303	0.812	0.714	0.742	3.093	43.303	0.812	0.714	0.742	2.236	1.792	15.529	15.491	25.057	16.923	27.566	1.471	1.491	-2.068	0.784	-2.566	0	0	0	0	0	2.995	0.3	31.977	3.198	3.117	0.312	34.393	3.439	3.132	0.313	33.661	3.366	3.132	0.313	33.642	3.364	3.085	0.308	35.629	3.563	3.117	0.312	34.257	3.426	3.075	0.307	35.903	3.59	13	14	14	16	12	4	0	0	0	38.25	57.375	92.813	81	45.563	0	0	0	93	363.75	3.911	3.053	19.386	10.481	0	0	0	30.514	0	0	0	0	0	0	0	0	0	0	0	0	5	0	0	0	0	0	0	12	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
4-bromophenol	1	0.68	48.106	20.986	1.614	36	93.067	38	87.037	5	4.97	1.714	1.861	0.083	16.75	2	7	21.826	15.5	0.327	272	478.252	222	569.444	7.663	6.481	62	2.214	16.033	11.443	44.667	0	1.14	57.5	6.383	122	349	4.224	15.933	182	38.45	38.307	50.731	43.232	51.401	2.192	3.48	3.491	2.823	3.179	2.8	5.983	3.788	3.365	2.305	1.427	1.305	0.748	0.473	0.337	0.23	0.143	0.109	5.721	3.027	2.392	1.355	0.705	0.545	0.715	0.378	0.239	0.136	0.071	0.045	6.983	4.365	4.182	2.882	1.76	1.874	31.675	1.924	33.373	19.998	5.793	2.288	1.601	1.657	1.135	0.567	0.288	0.122	0.08	0.667	58	30	3.75	0.75	2.25	14	12	6	5	0.875	1.5	1.991	4.649	0.811	2.981	55.735	288.266	1.5	3.311	2.117	1.3	12.023	0.597	0.823	1.848	1.614	20.986	0.436	2.086	0.404	2.47	32.106	0.667	1.231	0.617	2.777	36.106	0.751	0.923	0.694	3.085	40.106	0.834	0.615	0.771	3.085	40.106	0.834	0.615	0.771	3.085	40.106	0.834	0.615	0.771	2.17	1.792	9.979	9.943	13.387	11.241	13.626	1.079	1.099	-0.676	0.395	-0.772	0	0	0	0	0	2.742	0.343	22.228	2.778	2.797	0.35	24.112	3.014	2.799	0.35	23.978	2.997	2.799	0.35	23.961	2.995	2.764	0.346	25.022	3.128	2.785	0.348	24.492	3.062	2.762	0.345	25.03	3.129	10	10	10	12	4	0	0	0	0	29.25	43.875	72.563	30.375	0	0	0	0	62	214.563	3.461	1.72	15.533	8.599	0	0	0	22.133	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
4-butoxynitrobenzene	1	0.829	128.382	42.302	1.567	62	214	67	192	6	8.841	1.75	1.88	0.012	31.5	3	16	54.724	51.143	0.341	1422	2732	1280	4149	14.698	33.526	358	3.934	35.857	21.602	300.667	0	3.301	570.5	12.471	490	1843	14.879	69.3	804	269.179	269.246	428.225	269.448	466.195	2.094	2.814	2.814	1.802	2.812	1.663	10.389	6.736	5.521	4.05	2.827	2.043	0.742	0.481	0.325	0.213	0.141	0.089	8.103	4.61	2.953	1.814	0.998	0.612	0.579	0.329	0.174	0.095	0.05	0.027	10.389	6.736	5.521	4.05	2.827	2.043	43.225	2.663	74.868	38.514	10.832	5.476	3.578	4.237	0.988	0.546	0.295	0.135	0.074	1	208	108	7.714	1.429	10.449	38	184	40	17	1.965	2.503	3.073	6.248	3.182	3.769	279.606	2236.627	1.788	4.388	2.96	1.499	28.227	0.385	0.603	1.039	1.567	42.302	0.33	3.188	0.316	2.455	66.276	0.516	2.3	0.495	3.69	99.627	0.776	1.065	0.745	3.986	107.627	0.838	0.769	0.805	3.986	107.627	0.838	0.769	0.805	3.986	107.627	0.838	0.769	0.805	2.259	1.792	40.742	40.752	64.535	40.782	70.39	0.893	0.891	-3.298	0.886	-4.184	0	0	0	0	0	3.262	0.233	97.327	6.952	3.672	0.262	57.192	4.085	3.66	0.261	57.532	4.109	3.66	0.261	57.532	4.109	3.656	0.261	58.282	4.163	3.66	0.261	57.534	4.11	3.652	0.261	58.554	4.182	17	19	20	23	22	18	12	10	6	44.25	66.875	108.063	112.125	109.125	59.063	52.313	35.438	175	648	3.703	5.333	27.422	14.308	0	0	0	48.5	0	0	0	0	0	0	0	5	0	0	0	0	0	0	12	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	01101    0    0    0
4-butoxyphenol	1	0.701	104.042	30.493	1.326	48	138	51	128	5	7.049	1.784	1.898	0.029	24	2	11	37.745	31.636	0.347	711	1234	625	1664	11.426	11.269	174	3.164	25.194	16.317	142.667	0	2.612	226	9.278	270	920	9.312	38.163	423	130.5	130.539	205.093	130.593	220.06	2.072	2.809	2.808	1.813	2.807	1.693	8.104	5.326	4.268	3.101	2.111	1.798	0.737	0.484	0.328	0.222	0.141	0.1	6.579	3.745	2.342	1.31	0.762	0.513	0.598	0.34	0.18	0.094	0.051	0.029	8.104	5.326	4.268	3.101	2.111	1.798	33.44	2.346	52.294	27.272	8.241	4.111	2.701	3.08	1.021	0.536	0.285	0.138	0.088	1	129	67	6.091	1.025	5.719	23	95	24	8	1.705	2.231	2.702	5.55	2.845	3.425	148.6	965.768	1.936	3.811	2.68	1.417	19.378	0.439	0.663	1.231	1.326	30.493	0.293	3.198	0.282	2.434	55.988	0.538	2.089	0.518	3.447	79.287	0.762	1.076	0.733	3.621	83.287	0.801	0.902	0.77	3.795	87.287	0.839	0.728	0.807	3.795	87.287	0.839	0.728	0.807	2.206	1.792	25.082	25.089	39.222	25.099	42.076	0.5	0.499	-1.906	0.497	-2.389	0	0	0	0	0	3.019	0.274	49.74	4.522	3.261	0.296	39.498	3.591	3.246	0.295	40.025	3.639	3.246	0.295	40.026	3.639	3.247	0.295	40.106	3.646	3.246	0.295	40.026	3.639	3.247	0.295	40.123	3.648	13	14	15	18	12	8	6	2	0	34.25	52.375	86.813	58.5	38.813	32.063	15.188	0	110	365.5	3.323	2.881	21.562	11.394	0	0	0	35.363	0	0	0	0	0	0	0	0	0	0	0	0	0	0	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	01101    0    0    0
4-chloro-2-nitrophenol	1	2.053	58.603	30.339	2.023	52	197.605	58	176.111	7	6.474	1.61	1.801	0.039	25.833	4	14	36.028	26.909	0.282	603	1384.049	505	2278.889	10.781	26.851	148	2.691	26.667	17.131	118.667	0	1.553	157.5	9.833	262	846	9.229	34.705	399	96.172	96.048	157.212	100.666	171.235	2.471	3.74	3.743	2.483	3.61	2.31	8.431	5.109	4.803	3.377	2.505	1.898	0.766	0.464	0.32	0.199	0.132	0.095	6.077	3.117	2.327	1.369	0.809	0.519	0.552	0.283	0.155	0.081	0.043	0.026	8.931	5.398	5.212	3.639	2.725	2.282	36.306	2.154	56.711	35.642	8.139	2.964	1.741	2.193	0.85	0.587	0.328	0.16	0.084	0.667	89	47	4.273	0.661	4.446	19	87	15	18	1.16	1.495	2.24	5.624	2.914	3.435	123.186	832.382	1.936	3.999	2.255	1.433	19.006	0.554	0.776	1.79	2.023	30.339	0.518	1.884	0.476	3.14	47.094	0.804	0.767	0.739	3.457	51.848	0.885	0.45	0.814	3.774	56.603	0.966	0.133	0.888	3.774	56.603	0.966	0.133	0.888	3.774	56.603	0.966	0.133	0.888	2.305	1.792	18.071	18.047	30.193	18.964	33.191	1.54	1.552	-3.265	1.096	-3.991	0	0	0	0	0	3.089	0.281	37.183	3.38	3.271	0.297	40.239	3.658	3.278	0.298	39.765	3.615	3.279	0.298	39.754	3.614	3.23	0.294	42.214	3.838	3.271	0.297	40.131	3.648	3.22	0.293	42.531	3.866	15	17	19	20	11	7	2	0	0	44.25	70.875	109.688	81	68.344	22.781	0	0	113	450.688	3.988	3.808	21.234	11.477	0	0	0	34.381	0	0	0	0	0	0	0	3	0	0	0	4	0	0	8	0	0	0	15	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
4-chloro-3-5-dimethylphenol	1	1.201	80.711	28.181	1.483	48	109.605	54	111.111	7	5.781	1.579	1.783	0.056	21.333	4	13	30.765	22	0.281	456	737.827	372	860.111	9.613	20.125	110	2.444	23.283	15.422	84	0	0.962	107.5	8.8	208	634	7.095	26.524	314	77.26	77.138	93.609	81.209	94.35	2.487	3.588	3.593	3.085	3.443	3.071	7.724	4.609	4.39	3.343	2.356	1.305	0.772	0.461	0.314	0.209	0.139	0.082	6.736	3.445	2.772	2.017	1.032	0.48	0.674	0.345	0.198	0.126	0.061	0.03	8.224	4.898	4.724	3.912	2.492	1.537	31.407	2.027	49.681	24.306	7.573	2.603	1.507	1.972	1.034	0.597	0.342	0.153	0.065	0.667	76	40	4	0.4	3.6	18	40	10	17	0.861	1.371	2.063	5.35	1.895	3.301	92.854	588.526	1.522	3.543	2.136	1.399	16.45	0.597	0.818	1.963	1.483	28.181	0.349	2.765	0.333	2.669	50.711	0.628	1.579	0.599	3.011	57.201	0.709	1.237	0.675	3.011	57.201	0.709	1.237	0.675	3.011	57.201	0.709	1.237	0.675	3.011	57.201	0.709	1.237	0.675	2.307	1.792	16.152	16.129	19.769	16.938	20.012	0.897	0.911	-0.92	0.458	-1.002	0	0	0	0	0	2.98	0.298	31.09	3.109	3.123	0.312	34.766	3.477	3.108	0.311	35.349	3.535	3.108	0.311	35.341	3.534	3.085	0.309	36.363	3.636	3.107	0.311	35.619	3.562	3.081	0.308	36.384	3.638	14	16	17	16	11	2	0	0	0	41.25	64.125	92.813	75.938	15.188	0	0	0	96	337.813	3.519	2.727	19.225	10.536	0	0	0	29.867	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
4-chloro-3-ethylphenol	1	1.081	80.711	28.181	1.483	46	105.605	51	106.111	6	6.068	1.667	1.835	0.048	21.333	3	12	31.179	23	0.297	476	765.605	396	903.667	9.796	13.748	115	2.556	22.85	15.141	89.667	0	1.34	118	8.617	211	662	7.266	27.3	320	82.926	82.805	99.276	86.875	100.017	2.376	3.334	3.338	2.891	3.207	2.878	7.56	4.736	4.064	3.149	2.219	1.671	0.756	0.474	0.313	0.21	0.139	0.098	6.52	3.589	2.536	1.779	1.083	0.589	0.652	0.359	0.195	0.119	0.068	0.035	8.06	5.025	4.435	3.529	2.488	1.93	32.171	2.094	48.268	27.464	7.573	3.038	1.723	2.301	1.077	0.567	0.333	0.161	0.082	0.667	80	42	4.2	0.64	3.6	17	60	14	11	1.185	1.522	2.186	5.333	2.722	3.296	98.382	613.344	1.895	3.605	2.239	1.396	16.496	0.562	0.783	1.797	1.483	28.181	0.349	2.765	0.333	2.735	51.956	0.644	1.513	0.613	3.642	69.201	0.857	0.606	0.817	3.892	73.956	0.916	0.356	0.873	3.892	73.956	0.916	0.356	0.873	3.892	73.956	0.916	0.356	0.873	2.268	1.792	17.463	17.44	21.036	18.243	21.275	0.897	0.911	-0.92	0.458	-1.002	0	0	0	0	0	2.964	0.296	32.797	3.28	3.117	0.312	34.682	3.468	3.102	0.31	35.1	3.51	3.102	0.31	35.093	3.509	3.082	0.308	36.095	3.609	3.1	0.31	35.362	3.536	3.078	0.308	36.12	3.612	13	15	16	17	9	4	1	0	0	38.25	58.875	91.688	60.75	27.844	7.594	0	0	95	331.5	3.489	2.667	19.398	10.508	0	0	0	30.19	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
4-chloro-3-methylphenol	1	0.796	64	24.697	1.544	42	101.605	46	100.111	6	5.375	1.636	1.817	0.068	19.333	3	10	26.215	18.667	0.302	357	606.494	291	728.222	8.654	11.269	84	2.333	19.533	13.401	62.667	0	1.06	80	7.567	162	481	5.636	20.895	243	56.824	56.715	71.357	60.334	72.015	2.346	3.484	3.489	2.92	3.32	2.904	6.853	4.198	3.873	2.86	1.817	1.332	0.761	0.466	0.323	0.22	0.14	0.095	5.813	3.029	2.341	1.566	0.746	0.452	0.646	0.337	0.195	0.12	0.057	0.032	7.353	4.487	4.244	3.289	1.968	1.59	28.943	1.975	41.235	24.946	6.586	2.375	1.436	1.738	1.01	0.585	0.322	0.135	0.071	0.667	67	35	3.889	0.593	2.889	15	33	9	10	0.881	1.53	2.037	5.021	2.725	3.149	73.349	421.796	1.585	3.434	2.138	1.354	14.143	0.597	0.819	1.921	1.544	24.697	0.386	2.456	0.363	2.733	43.735	0.683	1.267	0.643	3.406	54.49	0.851	0.594	0.802	3.703	59.245	0.926	0.297	0.872	3.703	59.245	0.926	0.297	0.872	3.703	59.245	0.926	0.297	0.872	2.246	1.792	13.164	13.141	16.751	13.968	16.976	0.897	0.911	-0.92	0.458	-1.002	0	0	0	0	0	2.863	0.318	26.535	2.948	2.964	0.329	29.318	3.258	2.955	0.328	29.616	3.291	2.955	0.328	29.606	3.29	2.927	0.325	30.626	3.403	2.95	0.328	29.913	3.324	2.924	0.325	30.636	3.404	12	13	13	14	7	1	0	0	0	35.25	52.875	82.688	50.625	7.594	0	0	0	78	272.531	3.494	2.193	17.382	9.566	0	0	0	26	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
4-chloro-6-nitro-3-methylphenol	1	1.638	75.059	35.143	1.952	58	205.605	66	187.111	8	6.879	1.565	1.774	0.032	27.833	5	17	41.056	31.167	0.273	750	1633.383	630	2582.778	11.749	50.03	187	2.833	30.7	19.184	149.167	0	1.56	208.5	11.098	319	1035	10.803	42.667	494	125.704	125.567	193.196	130.648	208.718	2.551	3.774	3.777	2.637	3.659	2.472	9.301	5.52	5.311	3.946	2.817	1.974	0.775	0.46	0.312	0.197	0.128	0.082	7	3.534	2.754	1.86	0.96	0.611	0.583	0.295	0.162	0.093	0.044	0.025	9.801	5.808	5.682	4.349	3.021	2.334	38.77	2.211	65.776	38.366	9.13	3.188	1.812	2.426	0.884	0.599	0.346	0.16	0.082	1	108	57	4.75	0.792	5.528	23	98	16	27	1.124	1.855	2.37	5.881	2.689	3.559	156.407	1099.759	1.888	4.075	2.348	1.464	21.739	0.545	0.77	1.741	1.952	35.143	0.468	2.218	0.438	3.303	59.449	0.792	0.867	0.741	3.684	66.304	0.883	0.486	0.826	3.795	68.304	0.91	0.375	0.851	3.795	68.304	0.91	0.375	0.851	3.795	68.304	0.91	0.375	0.851	2.347	1.792	21.812	21.79	34.143	22.663	37.249	1.54	1.552	-3.265	1.096	-3.991	0	0	0	0	0	3.203	0.267	42.402	3.534	3.413	0.284	46.117	3.843	3.411	0.284	46.013	3.834	3.411	0.284	46.004	3.834	3.37	0.281	48.481	4.04	3.408	0.284	46.329	3.861	3.359	0.28	48.836	4.07	17	20	22	24	18	8	2	0	0	50.25	79.875	126.563	121.5	75.938	22.781	0	0	135	535.656	3.968	4.518	23.077	12.449	0	0	0	38.248	0	0	0	0	0	0	0	3	0	0	0	4	0	0	8	0	0	0	15	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
4-chloro-nitrobenzene	1	0.253	53.303	27.793	1.985	46	165.605	50	149.111	6	6.068	1.667	1.835	0.048	22.833	3	11	31.601	24	0.316	498	1080.494	420	1636.333	9.95	14.967	120	2.667	22.6	15.023	93.333	0	1.74	131	8.531	204	628	7.786	29.314	314	76.891	76.773	120.649	80.92	131.001	2.26	3.452	3.456	2.38	3.323	2.222	7.56	4.698	4.264	3.003	1.953	1.449	0.756	0.47	0.328	0.215	0.139	0.091	5.707	2.977	2.17	1.289	0.689	0.464	0.571	0.298	0.167	0.092	0.049	0.029	8.06	4.987	4.672	3.292	2.119	1.663	33.264	2.119	47.528	28.074	7.188	2.774	1.78	1.994	0.893	0.577	0.307	0.129	0.072	1	88	46	4.6	1	4	18	60	14	11	1.185	1.971	2.344	5.306	2.446	3.296	105.49	636.675	1.846	3.916	2.329	1.389	16.643	0.525	0.751	1.597	1.985	27.793	0.521	1.822	0.476	2.522	35.303	0.662	1.286	0.605	2.807	39.303	0.737	1	0.673	3.093	43.303	0.812	0.714	0.742	3.093	43.303	0.812	0.714	0.742	3.093	43.303	0.812	0.714	0.742	2.236	1.792	15.881	15.855	25.514	16.791	27.978	1.29	1.303	-2.312	0.847	-2.796	0	0	0	0	0	2.995	0.3	31.977	3.198	3.117	0.312	34.393	3.439	3.129	0.313	33.825	3.382	3.129	0.313	33.813	3.381	3.083	0.308	35.747	3.575	3.118	0.312	34.206	3.421	3.074	0.307	36.002	3.6	13	14	14	16	12	4	0	0	0	38.25	57.375	92.813	81	45.563	0	0	0	93	363.75	3.911	3.053	19.386	10.481	0	0	0	30.514	0	0	0	0	0	0	0	0	0	0	0	5	0	0	0	0	0	0	12	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
4-chlorophenol	1	0.545	48.106	20.986	1.614	36	93.605	38	89.111	5	4.97	1.714	1.861	0.083	17.333	2	7	21.826	15.5	0.327	272	489.16	222	608.333	7.663	6.481	62	2.214	16.033	11.443	44.667	0	1.14	57.5	6.383	122	349	4.224	15.933	182	39.721	39.626	52.437	42.792	53.013	2.192	3.392	3.398	2.748	3.203	2.73	5.983	3.788	3.365	2.305	1.427	1.305	0.748	0.473	0.337	0.23	0.143	0.109	4.891	2.612	1.913	1.079	0.567	0.403	0.611	0.326	0.191	0.108	0.057	0.034	6.483	4.076	3.773	2.593	1.593	1.589	26.479	1.924	33.373	19.998	5.601	2.157	1.49	1.51	0.979	0.567	0.288	0.122	0.08	0.667	58	30	3.75	0.75	2.25	14	12	6	5	0.875	1.5	1.991	4.649	0.811	2.981	55.735	288.266	1.5	3.311	2.117	1.3	12.023	0.597	0.823	1.848	1.614	20.986	0.436	2.086	0.404	2.47	32.106	0.667	1.231	0.617	2.777	36.106	0.751	0.923	0.694	3.085	40.106	0.834	0.615	0.771	3.085	40.106	0.834	0.615	0.771	3.085	40.106	0.834	0.615	0.771	2.17	1.792	10.302	10.277	13.832	11.12	14.036	0.897	0.911	-0.92	0.458	-1.002	0	0	0	0	0	2.742	0.343	22.228	2.778	2.797	0.35	24.112	3.014	2.796	0.349	24.128	3.016	2.796	0.35	24.117	3.015	2.761	0.345	25.149	3.144	2.787	0.348	24.451	3.056	2.76	0.345	25.151	3.144	10	10	10	12	4	0	0	0	0	29.25	43.875	72.563	30.375	0	0	0	0	62	214.563	3.461	1.72	15.533	8.599	0	0	0	22.133	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
4-cyano-nitrobenzene	1	0.461	58.603	26.952	1.797	50	206	55	182	6	6.762	1.692	1.849	0.034	25	3	13	36.976	29.455	0.32	659	1622	565	3050	11.128	18.894	162	2.945	25.919	16.729	127.667	0	1.951	195	9.557	258	822	9.471	37.505	407	110	110.011	154.813	110.114	168.55	2.243	3.265	3.265	2.463	3.262	2.296	8.268	5.236	4.433	3.412	2.263	1.559	0.752	0.476	0.317	0.213	0.141	0.087	5.52	2.884	1.916	1.207	0.658	0.393	0.502	0.262	0.137	0.075	0.041	0.022	8.268	5.236	4.433	3.412	2.263	1.559	33.671	2.245	54.524	32.709	7.393	2.914	1.604	1.959	0.786	0.564	0.322	0.139	0.071	0.75	113	59	5.364	1.124	5.669	23	71	19	14	1.273	1.936	2.541	5.574	2.914	3.428	139.757	902.971	1.495	4.378	2.504	1.422	19.271	0.487	0.714	1.432	1.797	26.952	0.46	2.11	0.409	2.466	36.994	0.631	1.441	0.561	2.974	44.603	0.761	0.933	0.677	3.24	48.603	0.829	0.667	0.738	3.24	48.603	0.829	0.667	0.738	3.24	48.603	0.829	0.667	0.738	2.251	1.792	20.764	20.766	29.821	20.785	32.777	0.786	0.784	-2.784	0.778	-3.589	0	0	0	0	0	3.095	0.281	39.103	3.555	3.261	0.296	39.929	3.63	3.269	0.297	39.482	3.589	3.269	0.297	39.482	3.589	3.231	0.294	41.199	3.745	3.269	0.297	39.486	3.59	3.22	0.293	41.599	3.782	14	16	16	18	16	10	0	0	0	47.25	70.875	113.063	131.625	151.875	0	0	0	112	570.438	5.093	5.169	21.405	11.429	0	0	0	34.705	0	0	0	0	0	0	6	14	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	01101    0    0    0
4-cyanobenzamide	1	-0.38	69.487	27.977	1.646	50	170	55	154	6	6.762	1.692	1.849	0.034	24	3	13	36.976	29.455	0.32	659	1447	565	2503	11.128	18.894	162	2.945	25.919	16.729	127.667	0	1.951	195	9.557	258	822	9.471	37.505	407	109.179	109.183	122.954	109.221	126.306	2.243	3.315	3.315	3.028	3.314	2.967	8.268	5.236	4.433	3.412	2.263	1.559	0.752	0.476	0.317	0.213	0.141	0.087	5.742	3.038	2.053	1.299	0.709	0.424	0.522	0.276	0.147	0.081	0.044	0.024	8.268	5.236	4.433	3.412	2.263	1.559	32.638	2.245	54.524	32.338	7.458	2.958	1.635	2.005	0.828	0.564	0.322	0.139	0.071	0.75	113	59	5.364	1.124	5.669	23	71	19	14	1.273	1.936	2.541	5.574	2.914	3.428	139.757	902.971	1.677	4.266	2.504	1.422	19.271	0.487	0.714	1.432	1.646	27.977	0.403	2.442	0.361	2.816	47.877	0.689	1.271	0.618	3.264	55.487	0.799	0.824	0.717	3.499	59.487	0.856	0.588	0.768	3.499	59.487	0.856	0.588	0.768	3.499	59.487	0.856	0.588	0.768	2.251	1.792	20.684	20.685	23.332	20.692	23.996	0.536	0.535	-1.831	0.529	-2.395	0	0	0	0	0	3.095	0.281	39.103	3.555	3.261	0.296	39.929	3.63	3.262	0.297	39.812	3.619	3.262	0.297	39.812	3.619	3.247	0.295	40.566	3.688	3.262	0.297	39.815	3.62	3.244	0.295	40.729	3.703	14	16	16	18	16	10	0	0	0	54	81	131.625	174.656	205.031	0	0	0	112	705.313	6.297	6.69	21.405	11.429	0	0	0	34.705	0	0	0	0	0	0	7	7	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	01101    0    0    0
4-cyanophenol	1	0.516	53.303	22.042	1.574	40	134	43	122	5	5.663	1.742	1.876	0.059	19.5	2	9	26.799	20	0.331	381	838	319	1370	8.909	8	90	2.5	19.067	13.108	68	0	1.544	93.5	7.374	162	487	5.838	22.124	247	62.286	62.291	73.463	62.305	75.823	2.18	3.143	3.143	2.779	3.142	2.715	6.69	4.326	3.534	2.713	1.737	1.374	0.743	0.481	0.321	0.226	0.145	0.098	4.704	2.519	1.659	0.996	0.536	0.332	0.523	0.28	0.151	0.083	0.045	0.024	6.69	4.326	3.534	2.713	1.737	1.374	26.885	2.056	39.746	24.231	5.806	2.297	1.28	1.482	0.84	0.552	0.308	0.136	0.078	1	77	40	4.444	0.938	3.333	16	36	12	6	1.187	1.975	2.25	4.986	2.725	3.143	81.005	448.744	1.352	3.832	2.296	1.346	14.268	0.54	0.768	1.63	1.574	22.042	0.414	2.233	0.371	2.407	33.693	0.632	1.401	0.567	2.95	41.303	0.775	0.857	0.695	3.236	45.303	0.85	0.571	0.762	3.236	45.303	0.85	0.571	0.762	3.236	45.303	0.85	0.571	0.762	2.194	1.792	14.353	14.354	17.162	14.357	17.766	0.393	0.392	-1.392	0.389	-1.795	0	0	0	0	0	2.856	0.317	28.05	3.117	2.956	0.328	29.138	3.238	2.957	0.329	29.118	3.235	2.957	0.329	29.119	3.235	2.931	0.326	29.88	3.32	2.957	0.329	29.12	3.236	2.927	0.325	29.997	3.333	11	12	12	14	8	2	0	0	0	38.25	57.375	92.813	81	45.563	0	0	0	77	360.5	4.682	3.197	17.55	9.52	0	0	0	26.324	0	0	0	0	0	0	0	6	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	01101    0    0    0
4-cyanophenol	1	0.52	53.303	22.042	1.574	40	134	43	122	5	5.663	1.742	1.876	0.059	19.5	2	9	26.799	20	0.331	381	838	319	1370	8.909	8	90	2.5	19.067	13.108	68	0	1.544	93.5	7.374	162	487	5.838	22.124	247	62.286	62.291	73.463	62.305	75.823	2.18	3.143	3.143	2.779	3.142	2.715	6.69	4.326	3.534	2.713	1.737	1.374	0.743	0.481	0.321	0.226	0.145	0.098	4.704	2.519	1.659	0.996	0.536	0.332	0.523	0.28	0.151	0.083	0.045	0.024	6.69	4.326	3.534	2.713	1.737	1.374	26.885	2.056	39.746	24.231	5.806	2.297	1.28	1.482	0.84	0.552	0.308	0.136	0.078	1	77	40	4.444	0.938	3.333	16	36	12	6	1.187	1.975	2.25	4.986	2.725	3.143	81.005	448.744	1.352	3.832	2.296	1.346	14.268	0.54	0.768	1.63	1.574	22.042	0.414	2.233	0.371	2.407	33.693	0.632	1.401	0.567	2.95	41.303	0.775	0.857	0.695	3.236	45.303	0.85	0.571	0.762	3.236	45.303	0.85	0.571	0.762	3.236	45.303	0.85	0.571	0.762	2.194	1.792	14.353	14.354	17.162	14.357	17.766	0.393	0.392	-1.392	0.389	-1.795	0	0	0	0	0	2.856	0.317	28.05	3.117	2.956	0.328	29.138	3.238	2.957	0.329	29.118	3.235	2.957	0.329	29.119	3.235	2.931	0.326	29.88	3.32	2.957	0.329	29.12	3.236	2.927	0.325	29.997	3.333	11	12	12	14	8	2	0	0	0	38.25	57.375	92.813	81	45.563	0	0	0	77	360.5	4.682	3.197	17.55	9.52	0	0	0	26.324	0	0	0	0	0	0	0	6	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	01101    0    0    0
4-cyanopyridine	1	-0.82	43.02	17.51	1.459	34	118	36	108	4	5.257	1.846	1.929	0.072	17	1	7	22.062	16	0.339	280	610	234	941	7.804	4.796	64	2.286	15.783	11.255	48.167	0	1.481	61	6.267	124	368	4.395	16.257	184	42.762	42.763	47.993	42.79	49.333	2.125	3.157	3.157	2.841	3.155	2.774	5.82	3.932	2.912	2.302	1.595	1.105	0.727	0.491	0.324	0.23	0.16	0.111	4.204	2.234	1.348	0.809	0.426	0.225	0.525	0.279	0.15	0.081	0.043	0.023	5.82	3.932	2.912	2.302	1.595	1.105	24.445	1.989	32.455	20.68	4.8	2.087	1.054	1.252	0.838	0.525	0.301	0.145	0.068	0.667	60	31	3.875	0.656	2	12	32	10	3	1.125	1.561	2.06	4.642	2.156	2.978	57.67	297.106	0.811	3.717	2.172	1.299	12.001	0.573	0.796	1.782	1.459	17.51	0.407	2.126	0.357	2.355	28.265	0.657	1.23	0.576	2.918	35.02	0.814	0.667	0.714	2.918	35.02	0.814	0.667	0.714	2.918	35.02	0.814	0.667	0.714	2.918	35.02	0.814	0.667	0.714	2.136	1.792	10.966	10.966	12.178	10.972	12.495	0.286	0.286	-0.878	0.281	-1.2	0	0	0	0	0	2.718	0.34	23.561	2.945	2.797	0.35	24.049	3.006	2.802	0.35	23.865	2.983	2.802	0.35	23.865	2.983	2.8	0.35	23.943	2.993	2.802	0.35	23.865	2.983	2.799	0.35	23.974	2.997	9	10	10	10	4	2	0	0	0	33.75	50.625	75.938	45.563	45.563	0	0	0	61	291.938	4.786	2.604	15.693	8.577	0	0	0	22.457	0	0	0	0	0	0	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	01101    0    0    0
4-ethoxyphenol	1	0.013	86.439	27.219	1.361	44	134	47	124	5	6.356	1.765	1.888	0.042	22	2	10	31.912	24.8	0.327	514	944	440	1291	10.091	9.487	124	2.756	22.217	14.764	99.833	0	2.02	139	8.364	214	695	7.51	28.683	327	89.5	89.529	144.843	89.569	155.948	2.185	3.068	3.067	1.974	3.066	1.844	7.397	4.826	3.926	2.742	2.23	1.468	0.74	0.483	0.327	0.211	0.149	0.098	5.872	3.245	1.93	1.129	0.74	0.409	0.587	0.324	0.161	0.087	0.049	0.027	7.397	4.826	3.926	2.742	2.23	1.468	30.44	2.188	46.267	26.61	7.252	3.346	2.126	2.427	0.973	0.537	0.29	0.16	0.08	1	92	48	4.8	0.84	4.16	18	68	18	7	1.461	1.895	2.401	5.301	2.846	3.293	108.024	657.313	1.922	3.668	2.402	1.388	16.635	0.502	0.726	1.501	1.361	27.219	0.315	2.961	0.301	2.395	47.909	0.554	1.926	0.53	3.484	69.684	0.806	0.838	0.77	3.884	77.684	0.899	0.438	0.859	3.984	79.684	0.922	0.338	0.881	3.984	79.684	0.922	0.338	0.881	2.209	1.792	18.787	18.793	30.747	18.802	33.169	0.5	0.499	-1.906	0.497	-2.389	0	0	0	0	0	2.942	0.294	36.655	3.665	3.116	0.312	34.273	3.427	3.103	0.31	34.703	3.47	3.103	0.31	34.704	3.47	3.085	0.309	35.387	3.539	3.103	0.31	34.704	3.47	3.083	0.308	35.472	3.547	12	13	15	15	10	5	3	0	0	33.25	53.625	79.313	54.563	30.375	20.25	0	0	93	315.875	3.397	2.513	19.558	10.463	0	0	0	30.752	0	0	0	0	0	0	0	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	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
4-fluoro-nitrobenzene	1	1.42	53.303	27.793	1.985	46	214	50	174	6	6.068	1.667	1.835	0.048	24	3	11	31.601	24	0.316	498	1328	420	2551	9.95	14.967	120	2.667	22.6	15.023	93.333	0	1.74	131	8.531	204	628	7.786	29.314	314	79.714	79.413	133.905	79.986	152.173	2.26	3.361	3.37	2.191	3.352	1.967	7.56	4.698	4.264	3.003	1.953	1.449	0.756	0.47	0.328	0.215	0.139	0.091	4.951	2.599	1.734	1.037	0.563	0.335	0.495	0.26	0.133	0.074	0.04	0.021	6.56	4.121	3.447	2.426	1.619	1.021	30.955	2.119	47.528	28.074	6.842	2.543	1.6	1.74	0.78	0.577	0.307	0.129	0.072	1	88	46	4.6	1	4	18	60	14	11	1.185	1.971	2.344	5.306	2.446	3.296	105.49	636.675	1.846	3.916	2.329	1.389	16.643	0.525	0.751	1.597	1.985	27.793	0.521	1.822	0.476	2.522	35.303	0.662	1.286	0.605	2.807	39.303	0.737	1	0.673	3.093	43.303	0.812	0.714	0.742	3.093	43.303	0.812	0.714	0.742	3.093	43.303	0.812	0.714	0.742	2.236	1.792	16.514	16.445	28.496	16.575	32.682	0.976	1.009	-3.785	0.951	-5.149	0	0	0	0	0	2.995	0.3	31.977	3.198	3.117	0.312	34.393	3.439	3.121	0.312	34.099	3.41	3.122	0.312	34.071	3.407	3.069	0.307	36.358	3.636	3.121	0.312	34.12	3.412	3.057	0.306	36.83	3.683	13	14	14	16	12	4	0	0	0	38.25	57.375	92.813	81	45.563	0	0	0	93	363.75	3.911	3.053	19.386	10.481	0	0	0	30.514	0	0	0	0	0	0	0	0	0	0	5	0	0	0	0	0	0	12	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
4-fluorophenol	1	0.017	48.106	20.986	1.614	36	142	38	114	5	4.97	1.714	1.861	0.083	18.5	2	7	21.826	15.5	0.327	272	662	222	1075	7.663	6.481	62	2.214	16.033	11.443	44.667	0	1.14	57.5	6.383	122	349	4.224	15.933	182	41.917	41.679	62.747	42.066	69.48	2.192	3.254	3.268	2.387	3.245	2.202	5.983	3.788	3.365	2.305	1.427	1.305	0.748	0.473	0.337	0.23	0.143	0.109	4.135	2.234	1.476	0.827	0.441	0.274	0.517	0.279	0.148	0.083	0.044	0.023	5.983	3.788	3.365	2.305	1.427	1.305	24.17	1.924	33.373	19.998	5.257	1.927	1.297	1.266	0.838	0.567	0.288	0.122	0.08	0.667	58	30	3.75	0.75	2.25	14	12	6	5	0.875	1.5	1.991	4.649	0.811	2.981	55.735	288.266	1.5	3.311	2.117	1.3	12.023	0.597	0.823	1.848	1.614	20.986	0.436	2.086	0.404	2.47	32.106	0.667	1.231	0.617	2.777	36.106	0.751	0.923	0.694	3.085	40.106	0.834	0.615	0.771	3.085	40.106	0.834	0.615	0.771	3.085	40.106	0.834	0.615	0.771	2.17	1.792	10.882	10.818	16.685	10.923	18.604	0.583	0.617	-2.392	0.562	-3.354	0	0	0	0	0	2.742	0.343	22.228	2.778	2.797	0.35	24.112	3.014	2.789	0.349	24.365	3.046	2.79	0.349	24.341	3.043	2.745	0.343	25.677	3.21	2.789	0.349	24.38	3.048	2.737	0.342	25.898	3.237	10	10	10	12	4	0	0	0	0	29.25	43.875	72.563	30.375	0	0	0	0	62	214.563	3.461	1.72	15.533	8.599	0	0	0	22.133	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	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	01101    0    0    0
4-hydroxyacetophenone	1	-0.302	69.487	23.835	1.402	40	130	43	116	5	5.663	1.742	1.876	0.059	20	2	9	26.799	20	0.331	381	764	319	1106	8.909	8	90	2.5	19.067	13.108	68	0	1.544	93.5	7.374	162	487	5.838	22.124	247	62.5	62.519	98.593	62.545	105.835	2.18	3.163	3.162	2.164	3.161	2.037	6.69	4.326	3.534	2.713	1.737	1.374	0.743	0.481	0.321	0.226	0.145	0.098	5.165	2.657	1.698	1.072	0.582	0.347	0.574	0.295	0.154	0.089	0.049	0.025	6.69	4.326	3.534	2.713	1.737	1.374	27.647	2.056	39.746	21.964	6.266	2.62	1.522	1.824	0.886	0.552	0.308	0.136	0.078	1	77	40	4.444	0.938	3.333	16	36	12	6	1.187	1.975	2.25	4.986	2.725	3.143	81.005	448.744	1.837	3.503	2.296	1.346	14.268	0.54	0.768	1.63	1.402	23.835	0.343	2.685	0.324	2.343	39.835	0.573	1.744	0.542	2.867	48.732	0.701	1.221	0.663	3.102	52.732	0.759	0.986	0.718	3.337	56.732	0.816	0.75	0.772	3.337	56.732	0.816	0.75	0.772	2.194	1.792	14.514	14.518	23.729	14.525	25.603	0.5	0.499	-1.906	0.497	-2.389	0	0	0	0	0	2.856	0.317	28.05	3.117	2.956	0.328	29.138	3.238	2.949	0.328	29.404	3.267	2.949	0.328	29.405	3.267	2.901	0.322	30.924	3.436	2.949	0.328	29.407	3.267	2.895	0.322	31.099	3.455	11	12	12	14	8	2	0	0	0	32.25	48.375	79.313	47.25	15.188	0	0	0	77	263.875	3.427	2.107	17.55	9.52	0	0	0	26.324	0	0	0	0	0	0	0	0	0	0	0	0	0	0	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	01101    0    0    0
4-hydroxybenzoic_acid	1	-1.021	64	24.084	1.505	46	170	50	146	6	6.068	1.667	1.835	0.048	23	3	11	31.601	24	0.316	498	1168	420	2054	9.95	14.967	120	2.667	22.6	15.023	93.333	0	1.74	131	8.531	204	628	7.786	29.314	314	78.875	78.889	105.945	78.909	111.377	2.26	3.429	3.429	2.735	3.428	2.63	7.56	4.698	4.264	3.003	1.953	1.449	0.756	0.47	0.328	0.215	0.139	0.091	5.112	2.723	1.852	1.114	0.604	0.366	0.511	0.272	0.142	0.08	0.043	0.023	7.56	4.698	4.264	3.003	1.953	1.449	29.922	2.119	47.528	27.806	6.932	2.602	1.646	1.804	0.817	0.577	0.307	0.129	0.072	1	88	46	4.6	1	4	18	60	14	11	1.185	1.971	2.344	5.306	2.446	3.296	105.49	636.675	1.846	3.8	2.329	1.389	16.643	0.525	0.751	1.597	1.505	24.084	0.376	2.495	0.345	2.75	44	0.688	1.25	0.631	3.125	50	0.781	0.875	0.717	3.5	56	0.875	0.5	0.803	3.5	56	0.875	0.5	0.803	3.5	56	0.875	0.5	0.803	2.236	1.792	16.422	16.425	22.487	16.429	23.724	0.75	0.748	-2.859	0.745	-3.584	0	0	0	0	0	2.995	0.3	31.977	3.198	3.117	0.312	34.393	3.439	3.113	0.311	34.462	3.446	3.113	0.311	34.463	3.446	3.071	0.307	36.088	3.609	3.113	0.311	34.465	3.446	3.065	0.307	36.315	3.632	13	14	14	16	12	4	0	0	0	45	67.5	111.375	113.906	68.344	0	0	0	93	458.125	4.926	4.117	19.386	10.481	0	0	0	30.514	0	0	0	0	0	0	0	0	0	0	0	0	0	0	12	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	01101    0    0    0
4-hydroxyphenethyl_alcohol	1	-0.826	86.439	27.219	1.361	44	126	47	108	5	6.356	1.765	1.888	0.042	22	2	10	32.134	25.4	0.339	526	1020	452	1559	10.175	9.592	127	2.822	22.11	14.722	100.333	0	2.063	148	8.332	211	674	7.548	29.552	327	98.5	98.511	120.156	98.527	124.501	2.132	2.786	2.785	2.399	2.785	2.335	7.397	4.826	3.915	2.832	2.026	1.593	0.74	0.483	0.326	0.218	0.145	0.1	5.618	3.215	2.14	1.337	0.792	0.488	0.562	0.321	0.178	0.103	0.057	0.031	7.397	4.826	3.915	2.832	2.026	1.593	30.239	2.2	46.009	24.61	7.252	3.346	2.126	2.427	0.964	0.54	0.292	0.148	0.085	0.75	102	53	5.3	0.96	4.56	19	64	18	7	1.461	1.971	2.493	5.283	2.646	3.29	112.166	670.904	1.922	3.668	2.506	1.385	16.725	0.485	0.712	1.415	1.361	27.219	0.315	2.961	0.301	2.522	50.439	0.584	1.8	0.558	3.422	68.439	0.792	0.9	0.756	3.722	74.439	0.861	0.6	0.823	3.722	74.439	0.861	0.6	0.823	3.722	74.439	0.861	0.6	0.823	2.203	1.792	20.728	20.73	25.826	20.734	26.872	0.5	0.499	-1.906	0.497	-2.389	0	0	0	0	0	2.948	0.295	36.641	3.664	3.111	0.311	34.262	3.426	3.101	0.31	34.627	3.463	3.101	0.31	34.627	3.463	3.067	0.307	35.812	3.581	3.101	0.31	34.628	3.463	3.061	0.306	35.993	3.599	12	13	14	16	10	6	2	0	0	33.25	51.375	83.813	54	32.063	15.188	0	0	93	314.188	3.378	2.494	19.558	10.451	0	0	0	30.752	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7	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	01101    0    0    0
4-iodophenol	1	0.854	48.106	20.986	1.614	36	93.024	38	86.622	5	4.97	1.714	1.861	0.083	16.4	2	7	21.826	15.5	0.327	272	476.135	222	561.667	7.663	6.481	62	2.214	16.033	11.443	44.667	0	1.14	57.5	6.383	122	349	4.224	15.933	182	38.042	37.917	49.723	44.18	49.664	2.192	3.51	3.52	2.869	3.127	2.883	5.983	3.788	3.365	2.305	1.427	1.305	0.748	0.473	0.337	0.23	0.143	0.109	6.292	3.313	2.722	1.546	0.801	0.643	0.787	0.414	0.272	0.155	0.08	0.054	7.483	4.654	4.59	3.171	1.927	2.158	36.871	1.924	33.373	19.998	6.036	2.457	1.746	1.854	1.242	0.567	0.288	0.122	0.08	0.667	58	30	3.75	0.75	2.25	14	12	6	5	0.875	1.5	1.991	4.649	0.811	2.981	55.735	288.266	1.5	3.311	2.117	1.3	12.023	0.597	0.823	1.848	1.614	20.986	0.436	2.086	0.404	2.47	32.106	0.667	1.231	0.617	2.777	36.106	0.751	0.923	0.694	3.085	40.106	0.834	0.615	0.771	3.085	40.106	0.834	0.615	0.771	3.085	40.106	0.834	0.615	0.771	2.17	1.792	9.878	9.847	13.13	11.504	13.2	1.137	1.155	-0.532	0.26	-0.523	0	0	0	0	0	2.742	0.343	22.228	2.778	2.797	0.35	24.112	3.014	2.8	0.35	23.929	2.991	2.8	0.35	23.914	2.989	2.766	0.346	24.942	3.118	2.782	0.348	24.577	3.072	2.763	0.345	24.888	3.111	10	10	10	12	4	0	0	0	0	29.25	43.875	72.563	30.375	0	0	0	0	62	214.563	3.461	1.72	15.533	8.599	0	0	0	22.133	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
4-methoxybenzonitrile	1	0.1	69.487	25.835	1.52	44	146	48	132	5	6.356	1.765	1.888	0.042	21.5	2	11	31.97	25	0.333	516	1046	440	1605	10.109	9.695	125	2.778	22.243	14.793	96.833	0	1.783	143.5	8.382	209	653	7.488	29.314	326	87.321	87.337	119.145	87.367	125.663	2.174	3.114	3.113	2.411	3.113	2.307	7.397	4.864	3.703	3.121	2.048	1.471	0.74	0.486	0.309	0.223	0.146	0.092	5.665	2.907	1.84	1.219	0.666	0.393	0.566	0.291	0.153	0.087	0.048	0.025	7.397	4.864	3.703	3.121	2.048	1.471	30.651	2.182	46.429	26.962	6.791	3.001	1.574	2.038	0.872	0.54	0.324	0.147	0.077	0.75	100	52	5.2	1.04	4.8	21	40	14	9	1.261	1.922	2.457	5.287	1.371	3.289	110.576	660.919	1.685	3.994	2.471	1.386	16.703	0.498	0.726	1.463	1.52	25.835	0.372	2.568	0.341	2.249	38.226	0.55	1.839	0.504	3.102	52.732	0.759	0.986	0.696	3.337	56.732	0.816	0.75	0.748	3.337	56.732	0.816	0.75	0.748	3.337	56.732	0.816	0.75	0.748	2.214	1.792	18.237	18.241	25.814	18.247	27.409	0.393	0.392	-1.392	0.389	-1.795	0	0	0	0	0	2.963	0.296	34.524	3.452	3.108	0.311	34.44	3.444	3.108	0.311	34.443	3.444	3.108	0.311	34.444	3.444	3.064	0.306	35.756	3.576	3.108	0.311	34.445	3.445	3.057	0.306	35.931	3.593	12	14	14	16	12	6	0	0	0	41.25	61.875	99.563	97.875	81	0	0	0	94	430.063	4.575	3.789	19.569	10.46	0	0	0	30.514	0	0	0	0	0	0	0	6	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	01101    0    0    0
4-methoxynitrobenzene	1	0.804	75.059	31.001	1.722	50	202	55	176	6	6.762	1.692	1.849	0.034	25.5	3	13	36.976	29.455	0.32	659	1516	565	2594	11.128	18.894	162	2.945	25.919	16.729	127.667	0	1.951	195	9.557	258	822	9.471	37.505	407	110.143	110.171	186.703	110.29	206.663	2.243	3.28	3.28	2.098	3.277	1.921	8.268	5.236	4.433	3.412	2.263	1.559	0.752	0.476	0.317	0.213	0.141	0.087	5.981	3.022	1.955	1.283	0.704	0.408	0.544	0.275	0.14	0.08	0.044	0.023	8.268	5.236	4.433	3.412	2.263	1.559	34.432	2.245	54.524	30.193	7.856	3.235	1.834	2.31	0.824	0.564	0.322	0.139	0.071	0.75	113	59	5.364	1.124	5.669	23	71	19	14	1.273	1.936	2.541	5.574	2.914	3.428	139.757	902.971	1.868	4.056	2.504	1.422	19.271	0.487	0.714	1.432	1.722	31.001	0.413	2.448	0.386	2.523	45.407	0.605	1.647	0.566	3.128	56.304	0.75	1.042	0.701	3.35	60.304	0.803	0.82	0.751	3.35	60.304	0.803	0.82	0.751	3.35	60.304	0.803	0.82	0.751	2.251	1.792	20.901	20.907	36.629	20.93	40.794	0.893	0.891	-3.298	0.886	-4.184	0	0	0	0	0	3.095	0.281	39.103	3.555	3.261	0.296	39.929	3.63	3.262	0.297	39.746	3.613	3.262	0.297	39.748	3.613	3.207	0.292	42.307	3.846	3.262	0.297	39.753	3.614	3.198	0.291	42.709	3.883	14	16	16	18	16	10	0	0	0	41.25	61.875	99.563	97.875	81	0	0	0	112	433.313	3.869	3.623	21.405	11.429	0	0	0	34.705	0	0	0	0	0	0	0	5	0	0	0	0	0	0	12	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	01101    0    0    0
4-nitro-benaldehyde	1	0.179	64	27.984	1.749	50	210	55	176	6	6.762	1.692	1.849	0.034	25.5	3	13	36.976	29.455	0.32	659	1635	565	3085	11.128	18.894	162	2.945	25.919	16.729	127.667	0	1.951	195	9.557	258	822	9.471	37.505	407	104.893	104.907	153.782	105.006	168.189	2.243	3.405	3.405	2.492	3.402	2.314	8.268	5.236	4.433	3.412	2.263	1.559	0.752	0.476	0.317	0.213	0.141	0.087	5.559	2.934	1.966	1.24	0.675	0.408	0.505	0.267	0.14	0.077	0.042	0.023	8.268	5.236	4.433	3.412	2.263	1.559	34.024	2.245	54.524	29.999	7.573	3.038	1.692	2.091	0.8	0.564	0.322	0.139	0.071	0.75	113	59	5.364	1.124	5.669	23	71	19	14	1.273	1.936	2.541	5.574	2.914	3.428	139.757	902.971	1.573	4.3	2.504	1.422	19.271	0.487	0.714	1.432	1.749	27.984	0.437	2.251	0.395	2.524	40.39	0.631	1.476	0.57	3.125	50	0.781	0.875	0.706	3.375	54	0.844	0.625	0.762	3.375	54	0.844	0.625	0.762	3.375	54	0.844	0.625	0.762	2.251	1.792	19.744	19.746	29.64	19.765	32.727	0.893	0.891	-3.298	0.886	-4.184	0	0	0	0	0	3.095	0.281	39.103	3.555	3.261	0.296	39.929	3.63	3.273	0.298	39.331	3.576	3.273	0.298	39.332	3.576	3.229	0.294	41.319	3.756	3.273	0.298	39.336	3.576	3.218	0.293	41.74	3.795	14	16	16	18	16	10	0	0	0	49.5	74.25	121.5	149.344	151.875	0	0	0	112	603.219	5.386	5.539	21.405	11.429	0	0	0	34.705	0	0	0	0	0	0	0	6	0	0	0	0	0	0	14	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	01101    0    0    0
4-nitro-toluol	1	1.886	75.059	31.001	1.722	50	194	55	164	6	6.762	1.692	1.849	0.034	25.5	3	13	36.976	29.455	0.32	659	1544	565	2746	11.128	18.894	162	2.945	25.919	16.729	127.667	0	1.951	195	9.557	258	822	9.471	37.505	407	114.643	114.66	169.547	114.763	185.161	2.243	3.17	3.169	2.294	3.167	2.131	8.268	5.236	4.433	3.412	2.263	1.559	0.752	0.476	0.317	0.213	0.141	0.087	5.727	3.08	2.082	1.33	0.723	0.444	0.521	0.28	0.149	0.083	0.045	0.025	8.268	5.236	4.433	3.412	2.263	1.559	34.024	2.245	54.524	30.193	7.856	3.235	1.834	2.31	0.84	0.564	0.322	0.139	0.071	0.75	113	59	5.364	1.124	5.669	23	71	19	14	1.273	1.936	2.541	5.574	2.914	3.428	139.757	902.971	1.868	4.056	2.504	1.422	19.271	0.487	0.714	1.432	1.722	31.001	0.413	2.448	0.386	2.642	47.549	0.633	1.528	0.592	3.281	59.059	0.787	0.889	0.736	3.503	63.059	0.84	0.667	0.786	3.503	63.059	0.84	0.667	0.786	3.503	63.059	0.84	0.667	0.786	2.251	1.792	21.863	21.866	33.018	21.886	36.316	0.893	0.891	-3.298	0.886	-4.184	0	0	0	0	0	3.095	0.281	39.103	3.555	3.261	0.296	39.929	3.63	3.256	0.296	39.961	3.633	3.256	0.296	39.962	3.633	3.215	0.292	41.985	3.817	3.256	0.296	39.965	3.633	3.206	0.291	42.378	3.853	14	16	16	18	16	10	0	0	0	41.25	61.875	99.563	97.875	81	0	0	0	112	433.313	3.869	3.623	21.405	11.429	0	0	0	34.705	0	0	0	0	0	0	0	6	0	0	0	0	0	0	14	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	01101    0    0    0
4-nitrobenzonitrile	1	0.57	58.603	26.952	1.797	50	206	55	182	6	6.762	1.692	1.849	0.034	25	3	13	36.976	29.455	0.32	659	1622	565	3050	11.128	18.894	162	2.945	25.919	16.729	127.667	0	1.951	195	9.557	258	822	9.471	37.505	407	110	110.011	154.813	110.114	168.55	2.243	3.265	3.265	2.463	3.262	2.296	8.268	5.236	4.433	3.412	2.263	1.559	0.752	0.476	0.317	0.213	0.141	0.087	5.52	2.884	1.916	1.207	0.658	0.393	0.502	0.262	0.137	0.075	0.041	0.022	8.268	5.236	4.433	3.412	2.263	1.559	33.671	2.245	54.524	32.709	7.393	2.914	1.604	1.959	0.786	0.564	0.322	0.139	0.071	0.75	113	59	5.364	1.124	5.669	23	71	19	14	1.273	1.936	2.541	5.574	2.914	3.428	139.757	902.971	1.495	4.378	2.504	1.422	19.271	0.487	0.714	1.432	1.797	26.952	0.46	2.11	0.409	2.466	36.994	0.631	1.441	0.561	2.974	44.603	0.761	0.933	0.677	3.24	48.603	0.829	0.667	0.738	3.24	48.603	0.829	0.667	0.738	3.24	48.603	0.829	0.667	0.738	2.251	1.792	20.764	20.766	29.821	20.785	32.777	0.786	0.784	-2.784	0.778	-3.589	0	0	0	0	0	3.095	0.281	39.103	3.555	3.261	0.296	39.929	3.63	3.269	0.297	39.482	3.589	3.269	0.297	39.482	3.589	3.231	0.294	41.199	3.745	3.269	0.297	39.486	3.59	3.22	0.293	41.599	3.782	14	16	16	18	16	10	0	0	0	47.25	70.875	113.063	131.625	151.875	0	0	0	112	570.438	5.093	5.169	21.405	11.429	0	0	0	34.705	0	0	0	0	0	0	6	14	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	01101    0    0    0
4-nitrosophenol	1	0.654	53.303	24.184	1.727	40	154	43	136	5	5.663	1.742	1.876	0.059	20.5	2	9	26.799	20	0.331	381	907	319	1555	8.909	8	90	2.5	19.067	13.108	68	0	1.544	93.5	7.374	162	487	5.838	22.124	247	56.571	56.58	80.3	56.621	86.534	2.18	3.43	3.43	2.599	3.427	2.446	6.69	4.326	3.534	2.713	1.737	1.374	0.743	0.481	0.321	0.226	0.145	0.098	4.612	2.451	1.608	0.955	0.513	0.316	0.512	0.272	0.146	0.08	0.043	0.023	6.69	4.326	3.534	2.713	1.737	1.374	27.796	2.056	39.746	24.231	5.921	2.377	1.339	1.563	0.817	0.552	0.308	0.136	0.078	1	77	40	4.444	0.938	3.333	16	36	12	6	1.187	1.975	2.25	4.986	2.725	3.143	81.005	448.744	1.753	3.754	2.296	1.346	14.268	0.54	0.768	1.63	1.727	24.184	0.454	2.08	0.41	2.522	35.303	0.662	1.286	0.599	2.95	41.303	0.775	0.857	0.701	3.236	45.303	0.85	0.571	0.769	3.236	45.303	0.85	0.571	0.769	3.236	45.303	0.85	0.571	0.769	2.194	1.792	13.026	13.028	18.872	13.037	20.462	0.643	0.642	-2.345	0.637	-2.989	0	0	0	0	0	2.856	0.317	28.05	3.117	2.956	0.328	29.138	3.238	2.961	0.329	28.958	3.218	2.961	0.329	28.959	3.218	2.919	0.324	30.365	3.374	2.96	0.329	28.961	3.218	2.911	0.323	30.62	3.402	11	12	12	14	8	2	0	0	0	40.5	60.75	101.25	88.594	45.563	0	0	0	77	383.156	4.976	3.452	17.55	9.52	0	0	0	26.324	0	0	0	0	0	0	0	5	0	0	0	0	0	0	6	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	01101    0    0    0
4-tert-butylphenol	1	0.914	116.096	29.574	1.183	54	112	59	114	8	6.356	1.59	1.782	0.042	23	4	13	36.32	27.636	0.295	623	980	525	1168	10.89	29.462	152	2.764	26.633	17.188	120.667	0	1.833	170	9.855	248	772	10.067	37.505	383	121.5	121.506	133.531	121.515	135.945	2.394	3.04	3.04	2.833	3.04	2.796	8.483	4.999	5.323	3.241	2.126	1.52	0.771	0.454	0.333	0.203	0.133	0.084	7.257	3.795	3.797	1.733	0.961	0.545	0.66	0.345	0.237	0.108	0.06	0.03	8.483	4.999	5.323	3.241	2.126	1.52	30.571	2.149	56.72	23.777	8.28	2.667	2.055	2.007	1.035	0.607	0.3	0.118	0.066	1	99	52	4.727	1.025	4.512	20	84	18	18	1.16	1.936	2.383	5.598	2.413	3.434	131.06	850.904	1.573	3.72	2.314	1.426	19.178	0.531	0.758	1.648	1.183	29.574	0.255	3.461	0.246	2.209	55.236	0.476	2.434	0.46	2.832	70.812	0.61	1.811	0.589	2.992	74.812	0.644	1.651	0.622	2.992	74.812	0.644	1.651	0.622	2.992	74.812	0.644	1.651	0.622	2.311	1.792	22.976	22.978	25.601	22.98	26.157	0.25	0.249	-0.953	0.248	-1.195	0	0	0	0	0	3.103	0.282	37.081	3.371	3.271	0.297	40.001	3.636	3.261	0.296	40.615	3.692	3.261	0.296	40.616	3.692	3.239	0.294	41.348	3.759	3.261	0.296	40.616	3.692	3.235	0.294	41.472	3.77	16	16	16	18	16	6	0	0	0	38.25	57.375	92.813	81	45.563	0	0	0	110	365.5	3.323	2.881	21.157	11.462	0	0	0	34.705	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	0	0	0	01101    0    0    0
4-tert-pentylphenol	1	1.229	134.606	32.552	1.163	58	116	61	114	8	7.049	1.618	1.799	0.029	25	4	12	42.278	34.5	0.31	840	1272	730	1513	12.172	41	207	3.136	29.695	18.701	171	0	2.507	261.5	10.749	315	1057	11.969	47.41	493	172.25	172.257	185.484	172.267	188.14	2.264	2.747	2.747	2.601	2.747	2.574	9.19	5.472	5.891	3.036	2.399	1.868	0.766	0.456	0.347	0.202	0.133	0.093	7.964	4.252	4.404	1.671	1.226	0.743	0.664	0.354	0.259	0.111	0.068	0.037	9.19	5.472	5.891	3.036	2.399	1.868	33.41	2.308	62.775	26.508	9.271	3.278	3.43	2.533	1.063	0.594	0.255	0.125	0.075	0.75	128	67	5.583	1.083	5.75	25	114	22	19	1.425	1.959	2.628	5.834	2.855	3.559	173.43	1207.622	1.855	3.855	2.535	1.453	22.033	0.466	0.692	1.359	1.163	32.552	0.242	3.645	0.235	2.259	63.248	0.47	2.549	0.456	3.119	87.322	0.649	1.689	0.629	3.261	91.322	0.678	1.546	0.658	3.261	91.322	0.678	1.546	0.658	3.261	91.322	0.678	1.546	0.658	2.262	1.792	29.781	29.782	32.431	29.784	32.993	0.25	0.249	-0.953	0.248	-1.195	0	0	0	0	0	3.281	0.273	41.445	3.454	3.416	0.285	45.207	3.767	3.411	0.284	45.575	3.798	3.411	0.284	45.575	3.798	3.391	0.283	46.354	3.863	3.411	0.284	45.576	3.798	3.387	0.282	46.495	3.875	17	15	18	20	14	14	6	0	0	35.25	57.375	92.813	67.5	65.813	45.563	0	0	128	417.813	3.264	3.268	23.163	12.395	0	0	0	39.61	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	0	0	0	01101    0    0    0
4-tolunitrile	1	-0.1	64	20.349	1.272	40	110	43	106	5	5.663	1.742	1.876	0.059	18.5	2	9	26.799	20	0.331	381	710	319	970	8.909	8	90	2.5	19.067	13.108	68	0	1.544	93.5	7.374	162	487	5.838	22.124	247	64.286	64.286	65.838	64.293	66.267	2.18	3.07	3.07	3.015	3.069	3.001	6.69	4.326	3.534	2.713	1.737	1.374	0.743	0.481	0.321	0.226	0.145	0.098	5.257	2.795	1.978	1.181	0.628	0.432	0.584	0.311	0.18	0.098	0.052	0.031	6.69	4.326	3.534	2.713	1.737	1.374	26.308	2.056	39.746	22.696	5.844	2.323	1.3	1.509	0.932	0.552	0.308	0.136	0.078	1	77	40	4.444	0.938	3.333	16	36	12	6	1.187	1.975	2.25	4.986	2.725	3.143	81.005	448.744	1.352	3.832	2.296	1.346	14.268	0.54	0.768	1.63	1.272	20.349	0.318	2.728	0.29	1.921	30.739	0.48	2.079	0.437	2.703	43.245	0.676	1.297	0.615	2.953	47.245	0.738	1.047	0.672	3.203	51.245	0.801	0.797	0.729	3.203	51.245	0.801	0.797	0.729	2.194	1.792	14.856	14.856	15.163	14.857	15.249	0.143	0.143	-0.439	0.14	-0.6	0	0	0	0	0	2.856	0.317	28.05	3.117	2.956	0.328	29.138	3.238	2.952	0.328	29.297	3.255	2.952	0.328	29.297	3.255	2.951	0.328	29.337	3.26	2.952	0.328	29.297	3.255	2.951	0.328	29.346	3.261	11	12	12	14	8	2	0	0	0	38.25	57.375	92.813	81	45.563	0	0	0	77	360.5	4.682	3.197	17.55	9.52	0	0	0	26.324	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	0	0	0	01101    0    0    0
5-bromo-2-hydroxybenzyl_alcohol	1	0.343	69.487	28.184	1.658	46	129.067	51	112.037	6	6.068	1.667	1.835	0.048	21.75	3	12	31.179	23	0.297	476	889.586	396	1220.778	9.796	13.748	115	2.556	22.85	15.141	89.667	0	1.34	118	8.617	211	662	7.266	27.3	320	79.043	78.864	105.661	85.205	108.695	2.376	3.455	3.462	2.757	3.253	2.7	7.56	4.736	4.064	3.149	2.219	1.671	0.756	0.474	0.313	0.21	0.139	0.098	6.798	3.613	2.847	1.705	1.089	0.691	0.68	0.361	0.219	0.114	0.068	0.041	8.56	5.314	4.88	3.673	2.689	2.333	38.074	2.094	48.268	29.315	7.727	3.145	1.8	2.43	1.084	0.567	0.333	0.161	0.082	0.667	80	42	4.2	0.64	3.6	17	60	14	11	1.185	1.522	2.186	5.333	2.722	3.296	98.382	613.344	1.895	3.605	2.239	1.396	16.496	0.562	0.783	1.797	1.658	28.184	0.406	2.43	0.384	2.89	49.122	0.707	1.198	0.669	3.572	60.732	0.874	0.515	0.827	3.97	67.487	0.971	0.118	0.919	3.97	67.487	0.971	0.118	0.919	3.97	67.487	0.971	0.118	0.919	2.268	1.792	16.568	16.534	22.553	17.842	23.33	1.329	1.348	-1.629	0.644	-1.966	0	0	0	0	0	2.964	0.296	32.797	3.28	3.117	0.312	34.682	3.468	3.111	0.311	34.795	3.48	3.111	0.311	34.783	3.478	3.072	0.307	36.376	3.638	3.104	0.31	35.25	3.525	3.067	0.307	36.491	3.649	13	15	16	17	9	4	1	0	0	38.25	58.875	91.688	60.75	27.844	7.594	0	0	95	331.5	3.489	2.667	19.398	10.508	0	0	0	30.19	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4	0	0	0	0	10	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
5-hydroxy-2-nitrobenzaldehyde	1	0.33	69.487	30.226	1.778	56	242	63	203	7	7.167	1.636	1.817	0.028	28.5	4	16	41.286	31.833	0.278	766	1962	650	3830	11.854	32.787	191	2.894	30.317	18.926	155.667	0	1.534	216.5	10.931	327	1103	10.928	42.792	504	124.946	124.968	192.307	125.089	210.907	2.501	3.773	3.773	2.644	3.77	2.446	9.138	5.647	4.994	3.684	2.869	2.075	0.761	0.471	0.312	0.194	0.13	0.09	5.929	3.075	2.118	1.335	0.803	0.437	0.494	0.256	0.132	0.07	0.036	0.019	9.138	5.647	4.994	3.684	2.869	2.075	37.066	2.263	64.482	39.443	8.524	3.217	1.737	2.286	0.769	0.572	0.334	0.175	0.09	1	108	57	4.75	0.792	5.444	23	106	18	21	1.258	1.855	2.396	5.879	2.522	3.556	158.153	1122.924	1.825	4.366	2.356	1.464	21.706	0.532	0.754	1.697	1.778	30.226	0.435	2.309	0.396	3.102	52.732	0.759	0.986	0.691	3.69	62.732	0.903	0.397	0.822	3.97	67.487	0.971	0.118	0.884	3.97	67.487	0.971	0.118	0.884	3.97	67.487	0.971	0.118	0.884	2.321	1.792	21.587	21.591	34.078	21.612	37.69	1.143	1.14	-4.252	1.134	-5.378	0	0	0	0	0	3.179	0.265	44.302	3.692	3.409	0.284	46.173	3.848	3.415	0.285	45.681	3.807	3.415	0.285	45.683	3.807	3.363	0.28	48.284	4.024	3.415	0.285	45.687	3.807	3.352	0.279	48.756	4.063	16	19	22	23	17	8	3	2	0	56.25	95.625	148.5	141.75	117.703	56.953	68.344	0	134	746.875	5.574	6.91	23.255	12.439	0	0	0	38.571	0	0	0	0	0	0	0	9	0	0	0	0	0	0	27	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	01101    0    0    0
5-methyl-1-2-dinitrobenzene	1	1.52	80.711	35.549	1.871	62	270	70	237	8	7.573	1.592	1.791	0.023	31	5	18	46.333	36	0.264	929	2320	791	4354	12.768	65.696	234	3	34.533	20.996	194.333	0	1.581	271	12.214	396	1377	12.936	51.308	611	160	160.026	264.293	160.259	296.359	2.605	3.774	3.773	2.452	3.768	2.221	10.008	6.02	5.734	3.93	3.043	2.474	0.77	0.463	0.319	0.187	0.122	0.088	6.759	3.416	2.506	1.524	0.934	0.581	0.52	0.263	0.139	0.073	0.037	0.021	10.008	6.02	5.734	3.93	3.043	2.474	39.916	2.318	73.827	41.874	9.452	3.393	1.933	2.467	0.788	0.588	0.329	0.171	0.099	1	117	62	4.769	0.746	6.154	25	143	21	30	1.23	1.826	2.41	6.125	3.393	3.673	187.985	1433.352	1.826	4.475	2.364	1.493	24.518	0.534	0.755	1.72	1.871	35.549	0.44	2.377	0.408	2.55	48.446	0.6	1.698	0.556	3.116	59.201	0.733	1.132	0.68	3.471	65.956	0.817	0.777	0.757	3.577	67.956	0.842	0.671	0.78	3.787	71.956	0.892	0.461	0.826	2.351	1.792	25.557	25.561	43.078	25.598	48.744	1.286	1.283	-4.691	1.275	-5.978	0	0	0	0	0	3.289	0.253	49.41	3.801	3.55	0.273	52.262	4.02	3.551	0.273	51.852	3.989	3.551	0.273	51.853	3.989	3.507	0.27	54.783	4.214	3.551	0.273	51.859	3.989	3.494	0.269	55.41	4.262	18	21	25	28	19	11	4	4	0	53.25	88.875	143.438	131.625	113.906	45.563	68.344	0	156	709	4.545	6.235	25.092	13.42	0	0	0	42.762	0	0	0	0	0	0	3	16	0	0	0	0	0	0	20	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	01101    0    0    0
6-amino-2-4-dimethylphenol	1	0.886	92.239	30.185	1.437	48	118	54	120	7	5.781	1.579	1.783	0.056	21.5	4	13	30.765	22	0.281	456	796	372	1017	9.613	20.125	110	2.444	23.283	15.422	84	0	0.962	107.5	8.8	208	634	7.095	26.524	314	81.798	81.804	97.863	81.835	101.484	2.487	3.425	3.425	2.971	3.424	2.887	7.724	4.609	4.39	3.343	2.356	1.305	0.772	0.461	0.314	0.209	0.139	0.082	6.179	3.167	2.52	1.474	0.993	0.422	0.618	0.317	0.18	0.092	0.058	0.026	7.724	4.609	4.39	3.343	2.356	1.305	28.52	2.027	49.681	25.802	7.252	2.405	1.367	1.744	0.95	0.597	0.342	0.153	0.065	0.667	76	40	4	0.4	3.6	18	40	10	17	0.861	1.371	2.063	5.35	1.895	3.301	92.854	588.526	1.522	3.543	2.136	1.399	16.45	0.597	0.818	1.963	1.437	30.185	0.327	2.955	0.313	2.869	60.239	0.653	1.524	0.626	3.368	70.729	0.767	1.024	0.735	3.559	74.729	0.81	0.834	0.776	3.844	80.729	0.875	0.548	0.838	3.844	80.729	0.875	0.548	0.838	2.307	1.792	17.082	17.083	20.611	17.09	21.439	0.393	0.392	-1.392	0.389	-1.795	0	0	0	0	0	2.98	0.298	31.09	3.109	3.123	0.312	34.766	3.477	3.105	0.31	35.667	3.567	3.105	0.31	35.667	3.567	3.084	0.308	36.576	3.658	3.105	0.31	35.669	3.567	3.08	0.308	36.735	3.673	14	16	17	16	11	2	0	0	0	41.25	64.125	92.813	75.938	15.188	0	0	0	96	337.813	3.519	2.727	19.225	10.536	0	0	0	29.867	0	0	0	0	0	0	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	0	0	0	0	0	0	0	0	0	01101    0    0    0
6-bromo-1-3-dinitrobenzene	1	2.31	64	33.735	2.108	62	269.067	70	234.037	8	7.573	1.592	1.791	0.023	30.75	5	18	46.669	36.923	0.274	953	2371.215	815	4484.963	12.857	65.23	240	3.077	34.3	20.902	197.333	0	1.873	288	12.143	390	1325	12.974	52.514	611	154.057	153.829	264.966	162.496	295.284	2.526	3.849	3.854	2.442	3.688	2.227	10.008	6.02	5.702	4.098	2.926	2.081	0.77	0.463	0.317	0.195	0.127	0.08	7.723	3.898	3.004	2.008	1.146	0.699	0.594	0.3	0.167	0.096	0.05	0.027	11.008	6.597	6.444	4.815	3.613	2.469	48.287	2.334	73.241	44.887	9.929	3.704	2.154	2.829	0.899	0.592	0.333	0.153	0.081	1	123	65	5	0.769	6.521	27	129	20	30	1.23	1.826	2.496	6.111	3.239	3.673	194.696	1466.52	1.826	4.475	2.437	1.49	24.646	0.512	0.736	1.589	2.108	33.735	0.527	1.892	0.48	2.656	42.49	0.664	1.344	0.605	3.078	49.245	0.769	0.922	0.701	3.5	56	0.875	0.5	0.797	3.75	60	0.938	0.25	0.854	3.75	60	0.938	0.25	0.854	2.338	1.792	24.515	24.482	43.402	25.867	48.893	2.114	2.133	-4.413	1.421	-5.555	0	0	0	0	0	3.303	0.254	49.601	3.815	3.551	0.273	51.941	3.995	3.563	0.274	50.866	3.913	3.563	0.274	50.852	3.912	3.502	0.269	54.59	4.199	3.557	0.274	51.441	3.957	3.487	0.268	55.231	4.249	18	21	23	26	23	13	6	0	0	53.25	84.375	136.688	151.875	129.094	68.344	0	0	156	687.625	4.408	5.994	25.091	13.406	0	0	0	42.762	0	0	0	0	0	0	4	20	0	0	0	0	8	0	24	0	0	0	0	20	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
6-chloro-1-3-dinitrobenzene	1	1.98	64	33.735	2.108	62	269.605	70	236.111	8	7.573	1.592	1.791	0.023	31.333	5	18	46.669	36.923	0.274	953	2394.049	815	4594.889	12.857	65.23	240	3.077	34.3	20.902	197.333	0	1.873	288	12.143	390	1325	12.974	52.514	611	156.235	156.091	267.89	161.742	298.047	2.526	3.805	3.807	2.418	3.702	2.207	10.008	6.02	5.702	4.098	2.926	2.081	0.77	0.463	0.317	0.195	0.127	0.08	6.893	3.482	2.557	1.657	0.941	0.567	0.53	0.268	0.142	0.079	0.041	0.022	10.508	6.308	6.073	4.456	3.269	2.275	43.091	2.334	73.241	44.887	9.735	3.577	2.063	2.679	0.804	0.592	0.333	0.153	0.081	1	123	65	5	0.769	6.521	27	129	20	30	1.23	1.826	2.496	6.111	3.239	3.673	194.696	1466.52	1.826	4.475	2.437	1.49	24.646	0.512	0.736	1.589	2.108	33.735	0.527	1.892	0.48	2.656	42.49	0.664	1.344	0.605	3.078	49.245	0.769	0.922	0.701	3.5	56	0.875	0.5	0.797	3.75	60	0.938	0.25	0.854	3.75	60	0.938	0.25	0.854	2.338	1.792	24.843	24.821	43.822	25.738	49.265	1.933	1.944	-4.657	1.484	-5.785	0	0	0	0	0	3.303	0.254	49.601	3.815	3.551	0.273	51.941	3.995	3.562	0.274	51.007	3.924	3.562	0.274	50.997	3.923	3.503	0.269	54.674	4.206	3.558	0.274	51.386	3.953	3.489	0.268	55.291	4.253	18	21	23	26	23	13	6	0	0	53.25	84.375	136.688	151.875	129.094	68.344	0	0	156	687.625	4.408	5.994	25.091	13.406	0	0	0	42.762	0	0	0	0	0	0	4	20	0	0	0	8	0	0	24	0	0	0	20	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
6-tert-butyl-2-4-dimethylphenol	1	1.157	153.58	35.502	1.145	66	128	75	136	10	7.167	1.515	1.736	0.028	27	6	19	45.81	34.462	0.252	891	1282	747	1430	12.571	99.338	224	2.872	35.333	21.511	184	0	1.65	248.5	12.55	382	1270	13.093	50.881	587	182.333	182.341	196.771	182.351	199.667	2.721	3.418	3.418	3.215	3.418	3.179	10.224	5.82	6.385	4.075	3.132	2.314	0.786	0.448	0.319	0.185	0.12	0.083	9.102	4.628	4.728	2.253	1.532	1.053	0.7	0.356	0.236	0.102	0.059	0.038	10.224	5.82	6.385	4.075	3.132	2.314	35.5	2.233	76.367	30.934	10.264	3.151	2.101	2.487	1.068	0.62	0.332	0.161	0.087	0.667	109	58	4.462	0.58	5.503	24	136	19	38	1.084	1.296	2.279	6.136	3.181	3.678	177.787	1374.408	1.46	3.881	2.269	1.495	24.508	0.564	0.789	1.859	1.145	35.502	0.231	3.809	0.225	2.12	65.729	0.428	2.834	0.417	2.717	84.222	0.548	2.237	0.534	3.316	102.786	0.669	1.639	0.652	3.574	110.786	0.721	1.38	0.702	3.574	110.786	0.721	1.38	0.702	2.403	1.792	29.191	29.192	31.621	29.194	32.158	0.25	0.249	-0.953	0.248	-1.195	0	0	0	0	0	3.317	0.255	46.846	3.604	3.559	0.274	52.231	4.018	3.543	0.273	53.371	4.105	3.543	0.273	53.371	4.105	3.532	0.272	54.068	4.159	3.543	0.273	53.371	4.105	3.529	0.271	54.204	4.17	20	22	26	28	17	14	3	0	0	50.25	82.125	126.563	106.313	91.125	22.781	0	0	156	539.656	3.459	4.326	24.847	13.441	0	0	0	42.438	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	0	0	0	01101    0    0    0
a-a-a-trifluoro-4-cresol	1	0.618	64	27.984	1.749	54	256	59	186	8	6.356	1.59	1.782	0.042	27.5	4	13	36.32	27.636	0.295	623	1700	525	3328	10.89	29.462	152	2.764	26.633	17.188	120.667	0	1.833	170	9.855	248	772	10.067	37.505	383	111.5	110.469	176.71	112.11	200.739	2.394	3.252	3.276	2.259	3.238	2.036	8.483	4.999	5.323	3.241	2.126	1.52	0.771	0.454	0.333	0.203	0.133	0.084	5.391	2.862	2.045	1.195	0.65	0.39	0.49	0.26	0.128	0.075	0.041	0.022	5.483	3.499	2.957	2.016	1.26	1.02	32.821	2.149	56.72	29.999	8.087	2.552	1.953	1.877	0.781	0.607	0.3	0.118	0.066	1	99	52	4.727	1.025	4.512	20	84	18	18	1.16	1.936	2.383	5.598	2.413	3.434	131.06	850.904	1.573	3.72	2.314	1.426	19.178	0.531	0.758	1.648	1.749	27.984	0.437	2.251	0.412	2.703	43.245	0.676	1.297	0.636	2.953	47.245	0.738	1.047	0.695	3.203	51.245	0.801	0.797	0.754	3.203	51.245	0.801	0.797	0.754	3.203	51.245	0.801	0.797	0.754	2.311	1.792	21.048	20.853	34.109	21.164	39.033	1.25	1.353	-5.271	1.189	-7.674	0	0	0	0	0	3.103	0.282	37.081	3.371	3.271	0.297	40.001	3.636	3.269	0.297	40.032	3.639	3.27	0.297	39.968	3.633	3.217	0.292	42.892	3.899	3.269	0.297	40.07	3.643	3.205	0.291	43.491	3.954	16	16	16	18	16	6	0	0	0	38.25	57.375	92.813	81	45.563	0	0	0	110	365.5	3.323	2.881	21.157	11.462	0	0	0	34.705	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	18	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	01101    0    0    0
ethyl-3-hydroxybenzoate	1	0.478	98.107	31.604	1.437	54	186	59	164	6	7.455	1.714	1.861	0.024	27	3	14	42.187	34.333	0.306	832	1652	726	2564	12.183	20.322	206	3.121	29.469	18.465	174.167	0	2.414	255.5	10.614	324	1114	11.47	45.977	497	142.625	142.665	219.022	142.721	234.352	2.292	3.337	3.337	2.279	3.335	2.145	8.975	5.736	4.798	3.526	2.689	1.857	0.748	0.478	0.32	0.207	0.142	0.093	6.78	3.699	2.271	1.357	0.847	0.486	0.565	0.308	0.151	0.08	0.045	0.024	8.975	5.736	4.798	3.526	2.689	1.857	36.481	2.362	61.859	35.394	8.911	3.998	2.43	2.969	0.925	0.55	0.309	0.161	0.083	0.75	129	67	5.583	0.917	5.722	24	124	26	13	1.695	1.959	2.605	5.848	3.418	3.555	171.95	1204.631	1.959	4.071	2.581	1.457	21.895	0.474	0.697	1.413	1.437	31.604	0.322	3.023	0.304	2.799	61.578	0.628	1.66	0.592	3.789	83.353	0.85	0.671	0.801	4.152	91.353	0.931	0.307	0.878	4.152	91.353	0.931	0.307	0.878	4.152	91.353	0.931	0.307	0.878	2.263	1.792	24.988	24.995	38.996	25.005	41.842	0.75	0.748	-2.859	0.745	-3.584	0	0	0	0	0	3.162	0.264	50.315	4.193	3.411	0.284	45.485	3.79	3.396	0.283	45.832	3.819	3.396	0.283	45.833	3.819	3.371	0.281	47.093	3.924	3.396	0.283	45.834	3.82	3.367	0.281	47.258	3.938	15	17	19	20	14	11	5	3	0	49.5	78.875	122.625	111.375	119.813	45.563	30.375	0	128	616.125	4.813	5.504	23.384	12.399	0	0	0	39.554	0	0	0	0	0	0	0	0	0	0	0	0	0	0	10	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	01101    0    0    0
ethyl-4-cyanobenzoate	1	0.37	98.107	34.359	1.562	58	202	64	180	6	8.148	1.733	1.872	0.017	28.5	3	16	48.129	41.538	0.318	1077	2173	951	3555	13.382	24.88	270	3.462	32.866	20.14	223.333	0	2.584	376	11.62	390	1352	13.262	57.544	624	187.595	187.632	259.703	187.693	274.348	2.232	3.228	3.227	2.42	3.226	2.306	9.682	6.274	4.955	4.018	2.857	1.905	0.745	0.483	0.31	0.211	0.143	0.087	7.28	3.949	2.41	1.525	0.895	0.541	0.56	0.304	0.151	0.08	0.045	0.025	9.682	6.274	4.955	4.018	2.857	1.905	39.485	2.493	68.981	38.751	9.439	4.394	2.398	3.191	0.911	0.544	0.322	0.156	0.078	0.8	169	88	6.769	1.172	8.047	30	150	30	16	1.758	2.295	2.841	6.058	3.181	3.664	221.626	1635.591	1.826	4.494	2.793	1.48	24.948	0.436	0.659	1.243	1.562	34.359	0.35	2.898	0.323	2.635	57.969	0.591	1.824	0.545	3.607	79.353	0.809	0.852	0.746	3.789	83.353	0.85	0.671	0.784	3.789	83.353	0.85	0.671	0.784	3.789	83.353	0.85	0.671	0.784	2.268	1.792	30.436	30.443	42.819	30.453	45.381	0.643	0.642	-2.345	0.637	-2.989	0	0	0	0	0	3.26	0.251	58.777	4.521	3.538	0.272	51.515	3.963	3.529	0.271	51.693	3.976	3.529	0.271	51.694	3.976	3.508	0.27	52.702	4.054	3.529	0.271	51.695	3.977	3.504	0.27	52.846	4.065	16	19	20	22	20	16	8	4	0	58.5	89	142.875	191.531	240.469	78.469	53.156	0	151	919	6.086	8.66	25.405	13.356	0	0	0	43.744	0	0	0	0	0	0	0	14	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	01101    0    0    0
methyl-4-cyanobenzoate	1	-0.061	80.711	30.53	1.607	54	198	60	172	6	7.455	1.714	1.861	0.024	26.5	3	15	42.39	35	0.316	844	1824	734	3128	12.237	21.794	210	3.182	29.42	18.47	169.5	0	2.214	270.5	10.613	318	1051	11.376	46.933	506	141.851	141.874	187.898	141.916	197.3	2.254	3.329	3.329	2.648	3.328	2.545	8.975	5.774	4.575	3.917	2.499	1.739	0.748	0.481	0.305	0.218	0.139	0.087	6.573	3.361	2.181	1.435	0.799	0.478	0.548	0.28	0.145	0.08	0.044	0.024	8.975	5.774	4.575	3.917	2.499	1.739	36.693	2.362	61.877	36.037	8.447	3.658	1.917	2.575	0.84	0.553	0.336	0.148	0.073	1	138	72	6	1.167	6.833	26	108	24	15	1.528	2.292	2.685	5.829	2.855	3.551	177.22	1224.017	1.784	4.387	2.647	1.453	22.013	0.464	0.689	1.348	1.607	30.53	0.378	2.641	0.344	2.603	49.449	0.613	1.645	0.557	3.366	63.956	0.792	0.882	0.72	3.577	67.956	0.842	0.671	0.765	3.577	67.956	0.842	0.671	0.765	3.577	67.956	0.842	0.671	0.765	2.264	1.792	24.73	24.734	33.769	24.742	35.677	0.643	0.642	-2.345	0.637	-2.989	0	0	0	0	0	3.189	0.266	46.818	3.902	3.403	0.284	45.654	3.805	3.401	0.283	45.532	3.794	3.401	0.283	45.534	3.794	3.357	0.28	47.338	3.945	3.401	0.283	45.536	3.795	3.35	0.279	47.6	3.967	15	18	18	20	18	14	4	0	0	57.5	85.5	138.375	184.781	230.344	53.156	0	0	131	811.656	6.196	7.675	23.405	12.392	0	0	0	39.133	0	0	0	0	0	0	0	14	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	01101    0    0    0
methyl-4-hydroxybenzoate	1	0.084	80.711	27.956	1.471	50	182	55	156	6	6.762	1.692	1.849	0.034	25	3	13	36.854	29.091	0.313	653	1407	561	2327	11.094	17.578	160	2.909	25.976	16.748	128.667	0	2.041	188.5	9.573	256	821	9.663	37.743	397	106.917	106.944	158.65	106.981	169.031	2.268	3.396	3.395	2.458	3.394	2.332	8.268	5.236	4.405	3.509	2.188	1.628	0.752	0.476	0.315	0.219	0.137	0.09	6.073	3.111	2.038	1.288	0.715	0.431	0.552	0.283	0.146	0.081	0.045	0.024	8.268	5.236	4.405	3.509	2.188	1.628	33.688	2.241	54.613	30.517	7.92	3.28	1.867	2.362	0.849	0.564	0.324	0.14	0.074	0.75	113	59	5.364	0.942	5.008	21	89	19	12	1.455	1.981	2.512	5.584	2.845	3.43	138.148	893.466	1.936	3.944	2.511	1.424	19.213	0.494	0.719	1.48	1.471	27.956	0.346	2.777	0.323	2.793	53.059	0.657	1.455	0.613	3.366	63.956	0.792	0.882	0.739	3.577	67.956	0.842	0.671	0.785	3.577	67.956	0.842	0.671	0.785	3.577	67.956	0.842	0.671	0.785	2.251	1.792	20.328	20.333	31.227	20.341	33.455	0.75	0.748	-2.859	0.745	-3.584	0	0	0	0	0	3.095	0.281	39.022	3.547	3.265	0.297	39.87	3.625	3.258	0.296	39.971	3.634	3.258	0.296	39.972	3.634	3.205	0.291	42.091	3.826	3.258	0.296	39.974	3.634	3.198	0.291	42.361	3.851	14	16	16	18	14	8	2	0	0	48.5	72	118.125	124.031	93.656	22.781	0	0	110	534.094	4.855	4.782	21.385	11.434	0	0	0	34.943	0	0	0	0	0	0	0	0	0	0	0	0	0	0	12	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	01101    0    0    0
nitrobenzene	1	0.14	53.303	24.184	1.727	40	158	43	140	5	5.663	1.742	1.876	0.059	20.5	2	9	26.622	19.556	0.319	375	878	315	1412	8.86	9.165	88	2.444	19.15	13.142	69	0	1.659	88	7.4	160	488	6.295	22.448	239	58.286	58.294	91.886	58.367	102.253	2.228	3.313	3.312	2.254	3.308	2.059	6.69	4.305	3.642	2.593	1.801	1.25	0.743	0.478	0.331	0.216	0.15	0.104	4.65	2.499	1.593	0.967	0.55	0.312	0.517	0.278	0.145	0.081	0.046	0.026	6.69	4.305	3.642	2.593	1.801	1.25	27.726	2.048	39.864	22.946	5.921	2.377	1.339	1.563	0.833	0.556	0.303	0.139	0.066	0.667	69	36	4	0.667	2.938	14	50	10	6	1.187	1.585	2.15	5.005	2.197	3.148	77.395	440.417	1.436	3.823	2.2	1.35	14.174	0.558	0.779	1.764	1.727	24.184	0.454	2.08	0.414	2.006	28.084	0.527	1.801	0.481	2.353	32.938	0.618	1.455	0.564	2.896	40.548	0.761	0.911	0.695	3.093	43.303	0.812	0.714	0.742	3.093	43.303	0.812	0.714	0.742	2.194	1.792	13.289	13.291	21.358	13.308	23.999	0.643	0.642	-2.345	0.637	-2.989	0	0	0	0	0	2.856	0.317	27.609	3.068	2.965	0.329	29.084	3.232	2.973	0.33	28.688	3.188	2.973	0.33	28.689	3.188	2.936	0.326	30.072	3.341	2.973	0.33	28.691	3.188	2.926	0.325	30.374	3.375	11	12	12	12	6	4	0	0	0	33.75	50.625	75.938	45.563	45.563	0	0	0	75	295.188	3.936	2.483	17.529	9.533	0	0	0	26.648	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	0	0	0	01101    0    0    0
pentabromophenol	1	2.664	48.106	20.986	1.614	60	121.336	72	121.185	9	6.592	1.5	1.732	0.037	23.75	6	21	40.226	29	0.249	696	911.41	570	836.962	11.444	72	174	2.636	31.6	19.703	136	0	0.873	178.5	11.45	318	1005	10.171	39.971	486	89.679	88.524	133.237	127.185	127.877	2.76	5.077	5.13	3.722	3.848	3.859	9.464	5.464	5.155	4.976	2.873	1.659	0.789	0.455	0.286	0.207	0.12	0.069	13.267	6.634	5.884	7.238	3.619	1.81	1.106	0.553	0.327	0.302	0.151	0.075	14.464	8.351	8.488	11.567	6.678	3.856	75.22	2.12	68.544	37.021	11.658	4.403	2.17	4.278	1.658	0.619	0.403	0.166	0.069	0.25	102	54	4.5	0.5	5	24	60	10	37	0.799	1	2.134	5.91	1	3.563	140.839	1028.391	1	3.731	2.241	1.469	21.598	0.605	0.828	2.044	1.614	20.986	0.436	2.086	0.404	1.914	24.886	0.517	1.786	0.479	2.288	29.741	0.618	1.413	0.572	2.873	37.351	0.776	0.827	0.718	3.085	40.106	0.834	0.615	0.771	3.085	40.106	0.834	0.615	0.771	2.414	1.792	15.6	15.411	23.402	22.077	22.64	4.393	4.498	0.433	0.983	0.92	0	0	0	0	0	3.2	0.267	40.625	3.385	3.419	0.285	46.475	3.873	3.434	0.286	44.649	3.721	3.435	0.286	44.542	3.712	3.389	0.282	47.906	3.992	3.405	0.284	47.521	3.96	3.385	0.282	47.625	3.969	18	24	24	24	18	6	0	0	0	56.25	84.375	126.563	121.5	45.563	0	0	0	138	492.75	3.571	4	22.897	12.489	0	0	0	37.6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	19	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	38	0	0	01101    0    0    0
pentafluorophenol	1	1.638	48.106	20.986	1.614	60	366	72	256	9	6.592	1.5	1.732	0.037	32.5	6	21	40.226	29	0.249	696	2302	570	5359	11.444	72	174	2.636	31.6	19.703	136	0	0.873	178.5	11.45	318	1005	10.171	39.971	486	116.917	115.023	227.646	118.024	269.928	2.76	4.115	4.168	2.375	4.084	2.05	9.464	5.464	5.155	4.976	2.873	1.659	0.789	0.455	0.286	0.207	0.12	0.069	5.337	2.669	1.919	1.187	0.593	0.297	0.445	0.222	0.107	0.049	0.025	0.012	4.464	2.577	1.821	1.052	0.607	0.351	37.692	2.12	68.544	37.021	8.949	2.721	1.18	2.029	0.667	0.619	0.403	0.166	0.069	0.25	102	54	4.5	0.5	5	24	60	10	37	0.799	1	2.134	5.91	1	3.563	140.839	1028.391	1	3.731	2.241	1.469	21.598	0.605	0.828	2.044	1.614	20.986	0.436	2.086	0.404	1.914	24.886	0.517	1.786	0.479	2.288	29.741	0.618	1.413	0.572	2.873	37.351	0.776	0.827	0.718	3.085	40.106	0.834	0.615	0.771	3.085	40.106	0.834	0.615	0.771	2.414	1.792	20.258	19.925	40.145	20.453	47.845	1.917	2.089	-8.15	1.816	-11.993	0	0	0	0	0	3.2	0.267	40.625	3.385	3.419	0.285	46.475	3.873	3.414	0.285	46.858	3.905	3.416	0.285	46.725	3.894	3.354	0.28	51.114	4.26	3.413	0.284	46.933	3.911	3.343	0.279	51.865	4.322	18	24	24	24	18	6	0	0	0	56.25	84.375	126.563	121.5	45.563	0	0	0	138	492.75	3.571	4	22.897	12.489	0	0	0	37.6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	19	0	0	0	0	0	0	0	0	0	0	0	0	0	0	38	0	0	0	0	0	0	0	0	0	01101    0    0    0
phenol	1	-0.208	48.106	17.086	1.314	30	86	31	80	4	4.564	1.826	1.919	0.102	15	1	5	17.341	12	0.337	193	378	157	500	6.529	4	42	2	12.917	9.618	29.333	0	0.975	35.5	5.3	90	251	2.829	11.067	131	28.5	28.504	35.719	28.509	37.167	2.123	3.141	3.141	2.651	3.141	2.573	5.113	3.394	2.743	1.894	1.307	0.901	0.73	0.485	0.343	0.237	0.163	0.113	3.834	2.134	1.336	0.756	0.428	0.242	0.548	0.305	0.167	0.095	0.053	0.03	5.113	3.394	2.743	1.894	1.307	0.901	20.94	1.857	26.454	15.398	4.344	1.757	1.017	1.09	0.915	0.538	0.274	0.126	0.062	0.333	45	23	3.286	0.408	1.143	10	14	5	2	0.802	0.863	1.761	4.255	2.236	2.796	36.978	178.703	1.149	3.169	1.986	1.241	9.972	0.643	0.864	2.022	1.314	17.086	0.355	2.386	0.329	1.914	24.886	0.517	1.786	0.479	2.288	29.741	0.618	1.413	0.572	2.873	37.351	0.776	0.827	0.718	3.085	40.106	0.834	0.615	0.771	3.085	40.106	0.834	0.615	0.771	2.101	1.792	8.337	8.338	10.602	8.34	11.067	0.25	0.249	-0.953	0.248	-1.195	0	0	0	0	0	2.594	0.371	18.412	2.63	2.629	0.376	19.287	2.755	2.623	0.375	19.453	2.779	2.623	0.375	19.453	2.779	2.598	0.371	20.024	2.861	2.623	0.375	19.454	2.779	2.595	0.371	20.099	2.871	8	8	8	8	2	0	0	0	0	24.75	37.125	55.688	15.188	0	0	0	0	48	166.25	3.464	1.333	13.677	7.674	0	0	0	18.267	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	0	0	0	01101    0    0    0
salicylhydrazide	1	0.181	86.439	31.568	1.578	44	122	48	115	5	6.356	1.765	1.888	0.042	22	2	11	31.664	24.2	0.316	502	944	428	1387	10.021	9.487	121	2.689	22.383	14.847	98.333	0	1.917	131.5	8.424	217	719	7.484	28.037	327	92.077	92.085	124.244	92.172	133.391	2.251	2.981	2.981	2.341	2.978	2.21	7.397	4.843	3.81	2.949	2.193	1.562	0.74	0.484	0.318	0.211	0.146	0.104	5.541	3.047	2.01	1.284	0.77	0.436	0.554	0.305	0.167	0.092	0.051	0.029	7.397	4.843	3.81	2.949	2.193	1.562	30.59	2.171	46.714	26.61	7.214	3.317	1.794	2.393	0.914	0.537	0.314	0.166	0.082	1	90	47	4.7	0.76	4	17	72	18	7	1.461	1.846	2.338	5.313	2.646	3.293	105.189	642.93	1.922	3.668	2.359	1.391	16.556	0.524	0.745	1.624	1.578	31.568	0.365	2.744	0.349	2.809	56.174	0.65	1.513	0.621	3.622	72.439	0.838	0.7	0.801	4.022	80.439	0.931	0.3	0.889	4.122	82.439	0.954	0.2	0.911	4.122	82.439	0.954	0.2	0.911	2.231	1.792	19.228	19.23	26.721	19.25	28.975	0.536	0.535	-1.831	0.529	-2.395	0	0	0	0	0	2.923	0.292	36.642	3.664	3.115	0.312	34.466	3.447	3.11	0.311	34.659	3.466	3.11	0.311	34.66	3.466	3.068	0.307	36.084	3.608	3.11	0.311	34.664	3.466	3.058	0.306	36.378	3.638	12	14	15	15	8	5	3	1	0	34.75	52.875	78.563	47.25	32.906	22.781	7.594	0	93	321.219	3.454	2.573	19.557	10.479	0	0	0	30.752	0	0	0	0	0	0	0	9	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	01101    0    0    0
